diff --git "a/OpenMolIns/small/train.csv" "b/OpenMolIns/small/train.csv" --- "a/OpenMolIns/small/train.csv" +++ "b/OpenMolIns/small/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+] @@ -4504,7 +4504,7 @@ BondNum,"The molecule is composed of 17 single bonds, 2 double bonds, 3 rotatabl FunctionalGroup,Please generate a molecule composed of and 1 benzene ring group.,CC(C)c1cccc(C(C)C)c1N1CCN(C(=O)NCc2ccncc2)CC1 AddComponent,Modify the molecule CCCc1nnsc1C(=O)NCC1CCCCC1C(=O)[O-] by adding a benzene ring.,CCCc1nnsc1C(=O)NCC1CCC(c2ccccc2)CC1C(=O)[O-] SubComponent,Please substitute a halo in the molecule COC1OC(COC(=O)c2ccccc2)CC(NC(=O)N(CCCl)N=O)C1O with a hydroxyl.,COC1OC(COC(=O)c2ccccc2)CC(NC(=O)N(CCO)N=O)C1O -DelComponent,Please remove a Cc1nn(C)c(CNc2cc(I)ccc2Cl)c1Cl from the molecule halo.,Cc1nn(C)c(CNc2ccccc2Cl)c1Cl +DelComponent,Please remove a halo from the molecule Cc1nn(C)c(CNc2cc(I)ccc2Cl)c1Cl.,Cc1nn(C)c(CNc2ccccc2Cl)c1Cl LogP,Modify the molecule CCCN1CC[NH+](Cc2cc(Br)ccc2O)CC1 to have a lower LogP value.,O=C(O)CCCN1CC[NH+](Cc2cc(Br)ccc2O)CC1 MR,Optimize the molecule OC1CCCC1c1cccc2c1OCC2 to have a higher MR value.,Oc1ccc(C2CCCC2O)c2c1CCO2 QED,Modify the molecule NC1=[NH+]C(CF)(c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)C2CC2S1 to have a higher QED value.,NC1=[NH+]C(CF)(N(F)c2ncnc3cc(Cl)cnc23)C2CC2S1 @@ -4512,8 +4512,8 @@ AtomNum,"The molecule contains 19 carbon atoms, 1 oxygen atom, 2 nitrogen atoms, BondNum,"The molecule contains 8 single bonds, 1 triple bond, 4 rotatable bonds, and 12 aromatic bonds.",COc1ccc(C#N)cc1CNc1cc(C)ccc1C FunctionalGroup,"The molecule contains 1 benzene ring group, 1 hydroxyl group, and 1 ester group.",CCOC(=O)CCc1cc(C)c(O)cc1C AddComponent,Please add a hydroxyl to the molecule CC(C)(C)C(P)(c1ccc(-c2ccccc2)cc1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2)C(C)(C)C.,CC(C)(C)C(P)(c1ccc(-c2ccccc2)cc1CP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(O)(C3)C1)C2)C(C)(C)C -SubComponent,Substitute a Cc1ccc(NCc2cc(Cl)c3c(c2)OCCO3)cc1Cl in the molecule halo with a nitrile.,Cc1ccc(NCc2cc(C#N)c3c(c2)OCCO3)cc1Cl -DelComponent,Remove a CCOC(=O)c1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Br)cc6)C(=O)C45)C23)cc1 from the molecule halo.,CCOC(=O)c1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1 +SubComponent,Substitute a halo in the molecule with a nitrile.,Cc1ccc(NCc2cc(C#N)c3c(c2)OCCO3)cc1Cl +DelComponent,Remove a halo from the molecule CCOC(=O)c1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(Br)cc6)C(=O)C45)C23)cc1.,CCOC(=O)c1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1 LogP,Optimize the molecule CCN1CC[NH+](CC(O)COc2cc(C)cc(C)c2)CC1 to have a higher LogP value.,CCN1CC[NH+](CCCOc2cc(C)cc(C)c2)CC1 MR,Modify the molecule CCC1C(O)C2C3CCC(C(C)CCNC(=O)NS(=O)(=O)c4ccc(C5CCCCC5)cc4)C3(C)CCC2C2(C)CCC(O)CC12 to increase its MR value.,CCC1C(O)C2C3CCC(C(C)CCNC(=O)NS(=O)(=O)c4ccc(C5CCCCC5)cc4)C3(C)CCC2C2(C)CCC(O)CC12O QED,Please modify the molecule Fc1ccc(OC2CC[NH+](C3CC[NH2+]CC3)CC2)c(Cl)c1 to increase its QED value.,N#Cc1ccc(OC2CC[NH+](C3CC[NH2+]CC3)CC2)c(Cl)c1 @@ -4522,7 +4522,7 @@ BondNum,"Please generate a molecule with 8 single bonds, 1 double bond, 7 rotata FunctionalGroup,"The molecule contains 1 benzene ring group, 1 halo group, and 3 sulfide groups.",O=C(Nc1c(C2CC2)nsc1C#Cc1cc2sc(C3(C(=O)[O-])CC3)cc2s1)OCc1ccccc1Cl AddComponent,Please add a hydroxyl to the molecule COCCc1nsc(N2CCCC(C)C2)n1.,CC1CCCN(c2nc(CCOCO)ns2)C1 SubComponent,Modify the molecule CC(=O)NC(=S)Nc1ccc(Oc2ccnc(NC(=O)N(C)CCO)c2)c(F)c1 by substituting a halo with a thiol.,CC(=O)NC(=S)Nc1ccc(Oc2ccnc(NC(=O)N(C)CCO)c2)c(S)c1 -DelComponent,Modify the molecule benzene ring by removing a Cc1oc(-c2ccccc2)nc1C[NH+]1CC(C)OC2(CCOCC2)C1.,Cc1ocnc1C[NH+]1CC(C)OC2(CCOCC2)C1 +DelComponent,Modify the molecule Cc1oc(-c2ccccc2)nc1C[NH+]1CC(C)OC2(CCOCC2)C1 by removing a benzene ring.,Cc1ocnc1C[NH+]1CC(C)OC2(CCOCC2)C1 LogP,Please modify the molecule [NH3+]C(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(=O)NC(C=O)Cc1ccccc1 to increase its LogP value.,[NH3+]C(CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(=O)NCc1ccccc1 MR,Please optimize the molecule O=C([O-])c1nc2c(C(F)(F)F)cccn2c1-c1ccoc1 to have a higher MR value.,O=C([O-])c1nc2c(C(F)(F)S)cccn2c1-c1ccoc1 QED,Optimize the molecule O=C([O-])Cc1ccc2oc(-c3ccc(NC(=S)Nc4ccc(-c5nc6cc(CC(=O)[O-])ccc6o5)cc4)cc3)nc2c1 to have a higher QED value.,O=C([O-])Cc1ccc2oc(NC(=S)Nc3ccc(-c4nc5cc(CC(=O)[O-])ccc5o4)cc3)nc2c1 @@ -4540,7 +4540,7 @@ BondNum,"Please generate a molecule composed of 13 single bonds, 2 double bonds, FunctionalGroup,"There is a molecule consisting of 2 amine groups, and 1 sulfide group.",NNC(Cc1nccs1)c1cccc2ncccc12 AddComponent,Modify the molecule CCC(C)C([NH3+])C(=O)NC(CS)C(=O)NCC(=O)NC(C(=O)[O-])C(C)CC by adding a hydroxyl.,CCC(C)C([NH3+])C(=O)NC(CS)C(=O)NC(O)C(=O)NC(C(=O)[O-])C(C)CC SubComponent,Please substitute a halo in the molecule Cc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(N)=O)ccc3Cl)CC2)cc1NC(=O)C1CCCCC1 with a hydroxyl.,Cc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(N)=O)ccc3O)CC2)cc1NC(=O)C1CCCCC1 -DelComponent,Please remove a CC1(C)CCCC1C(=O)N(CCC(=O)[O-])c1ccccc1 from the molecule benzene ring.,CC1(C)CCCC1C(=O)NCCC(=O)[O-] +DelComponent,Please remove a benzene ring from the molecule CC1(C)CCCC1C(=O)N(CCC(=O)[O-])c1ccccc1.,CC1(C)CCCC1C(=O)NCCC(=O)[O-] LogP,Please optimize the molecule CCOC(=O)c1csc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Br)n1 to have a lower LogP value.,CCOC(=O)c1csc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1 MR,Please optimize the molecule Brc1ccc2nc3n4c(nnc-3c2c1)c(-c1ccccc1)cc1cccnc14 to have a lower MR value.,c1ccc(-c2cc3cccnc3n3c4nc5ccccc5c-4nnc23)cc1 QED,Please optimize the molecule Clc1cnccc1CC1CCCc2ccccc2C1Cl to have a lower QED value.,ONc1cnccc1CC1CCCc2ccccc2C1Cl @@ -4548,7 +4548,7 @@ AtomNum,"Please generate a molecule with 16 carbon atoms, 1 oxygen atom, 4 nitro BondNum,"The molecule consists of 26 single bonds, 3 double bonds, and 2 rotatable bonds.",CC12CC(C(Br)C(=O)[O-])C(=O)C=C1CCC1C2CCC2(C)C(O)CCC12 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 amide group.",O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)NCCc1c[nH]c2ccccc12 AddComponent,Modify the molecule Cc1ccc(C)c(C(Br)c2ccc(I)c(Cl)c2)c1 by adding a carboxyl.,Cc1ccc(CC(=O)O)cc1C(Br)c1ccc(I)c(Cl)c1 -SubComponent,Modify the molecule halo by substituting a Nc1ccc(F)c(C(=O)Nc2ccc3ncsc3c2)c1F with a thiol.,Nc1ccc(S)c(C(=O)Nc2ccc3ncsc3c2)c1F +SubComponent,Modify the molecule Nc1ccc(F)c(C(=O)Nc2ccc3ncsc3c2)c1F by substituting a halo with a thiol.,Nc1ccc(S)c(C(=O)Nc2ccc3ncsc3c2)c1F DelComponent,Remove a benzene ring from the molecule Cc1nc2cc(NC(=O)c3cc4cnccc4n3Cc3cccc(F)c3)ccc2n1C.,Cc1nc2cc(NC(=O)c3cc4cnccc4n3CF)ccc2n1C LogP,Please optimize the molecule CC[NH+](Cc1ccccc1C#CCCO)CC1CCCO1 to have a higher LogP value.,CC(c1ccccc1)[NH+](Cc1ccccc1C#CCCO)CC1CCCO1 MR,Please optimize the molecule CCC(c1cc(C(F)(F)F)ccc1C(F)(F)F)[NH+]1CC(COc2cccc(C(C3CC3)C(C)C(=O)[O-])c2)C1 to have a higher MR value.,CCC(c1cc(C(F)(F)S)ccc1C(F)(F)F)[NH+]1CC(COc2cccc(C(C3CC3)C(C)C(=O)[O-])c2)C1 @@ -4557,7 +4557,7 @@ AtomNum,"The molecule contains 21 carbon atoms, 4 oxygen atoms, 4 nitrogen atoms BondNum,"There is a molecule consisting of 13 single bonds, 1 triple bond, 2 rotatable bonds, and 5 aromatic bonds.",C#CC[NH+]1CCN(c2ncc(C(F)(F)F)s2)CC1 FunctionalGroup,"The molecule contains 2 amide groups, and 2 sulfide groups.",CC(C)Cc1nnc(NC(=O)C2CCCN2C(=O)c2cccs2)s1 AddComponent,Please add a benzene ring to the molecule COc1cc(C)cc(C)c1S(=O)(=O)NCCC1CCC[NH2+]C1.,COc1cc(C)cc(C)c1S(=O)(=O)NCCC1C[NH2+]CC(c2ccccc2)C1 -SubComponent,Please substitute a N#Cc1ccc(CCC(=O)N2CCCc3cc(NC(=O)c4ccccc4)ccc32)cc1 in the molecule nitrile with a carboxyl.,O=C([OH])c1ccc(CCC(=O)N2CCCc3cc(NC(=O)c4ccccc4)ccc32)cc1 +SubComponent,Please substitute a nitrile in the molecule N#Cc1ccc(CCC(=O)N2CCCc3cc(NC(=O)c4ccccc4)ccc32)cc1 with a carboxyl.,O=C([OH])c1ccc(CCC(=O)N2CCCc3cc(NC(=O)c4ccccc4)ccc32)cc1 DelComponent,Remove a halo from the molecule CSc1nc(-c2ccc(=O)n(Cc3cccc(Cl)c3)c2)cc(C(F)(F)F)n1.,CSc1nc(-c2ccc(=O)n(Cc3ccccc3)c2)cc(C(F)(F)F)n1 LogP,Modify the molecule CN(C)S(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccccc2F)cc1 to decrease its LogP value.,CN(C)S(=O)(=O)c1ccc(NC(=O)CNC(=O)F)cc1 MR,Please optimize the molecule CC1=C(CCC(C)(O)C(O)CO)C2(C)CCCC(C)(C)C2CC1=O to have a higher MR value.,CC1=C(CCC(C)(C(=O)[OH])C(O)CO)C2(C)CCCC(C)(C)C2CC1=O @@ -4566,8 +4566,8 @@ AtomNum,"There is a molecule consisting of 9 carbon atoms, and 2 nitrogen atoms. BondNum,"The molecule contains 17 single bonds, 2 double bonds, and 7 rotatable bonds.",C[NH2+]C(COC(C)(C)C)C(=O)NC(C(=O)OC)C(C)C FunctionalGroup,The molecule has and 1 amide group.,CCCCN(CCCC[NH3+])C(=O)C[NH+]1CC(c2cc(OC)c3c(c2)OCO3)C(C(=O)[O-])C1CCc1ncccn1 AddComponent,Add a benzene ring to the molecule C=C(C)CC(=O)C1CCC2CCCCC2[NH2+]1.,C=C(C)CC(=O)C1CCC2CCCCC2(c2ccccc2)[NH2+]1 -SubComponent,Modify the molecule halo by substituting a Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)Nc5cccc(F)c5)ccc4C)CC3)cc2)cc1 with a hydroxyl.,Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)Nc5cccc(O)c5)ccc4C)CC3)cc2)cc1 -DelComponent,Remove a CC12C=CCCOC(=O)C1C1C(=O)N(CCCCCCO)C3C(=O)N(C(C)(C)C)CC=CC13S2 from the molecule hydroxyl.,CCCCCCN1C(=O)C2C3C(=O)OCCC=CC3(C)SC23C=CCN(C(C)(C)C)C(=O)C13 +SubComponent,Modify the molecule Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)Nc5cccc(F)c5)ccc4C)CC3)cc2)cc1 by substituting a halo with a hydroxyl.,Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)Nc5cccc(O)c5)ccc4C)CC3)cc2)cc1 +DelComponent,Remove a hydroxyl from the molecule CC12C=CCCOC(=O)C1C1C(=O)N(CCCCCCO)C3C(=O)N(C(C)(C)C)CC=CC13S2.,CCCCCCN1C(=O)C2C3C(=O)OCCC=CC3(C)SC23C=CCN(C(C)(C)C)C(=O)C13 LogP,Modify the molecule CC(C)CNc1cncc(C(=O)N2CCC(C)CC2)c1 to decrease its LogP value.,CC(C)CNc1cncc(C(=O)N2CCC(C)CC2O)c1 MR,Please modify the molecule CCCCCCCCCCCCCCCCCCCCCC(C)CCCC(=O)OC to increase its MR value.,COC(=O)CCCC(C)CCCCCCCCCCCCCCCCCCCC(C)O QED,Optimize the molecule CC(O)C(=O)N(C)CCc1ccc(Br)cc1 to have a lower QED value.,CC(O)C(=O)N(C)CCc1ccc(C#N)cc1 @@ -4585,7 +4585,7 @@ BondNum,"Please generate a molecule with 15 single bonds, 2 rotatable bonds, and FunctionalGroup,The molecule consists of and 1 amide group.,CC1(C)C(C(=O)N2CCC3(CCOCC3)CC2)C1(C)C AddComponent,Please add a amine to the molecule CC(Oc1ccc(C[NH+]2CC(C(=O)N3CCc4nc(SC5CCCCC5)n(-c5ccccc5)c(=O)c4C3)C2)cn1)C(=O)[O-].,CC(Oc1ccc(C[NH+]2CC(C(=O)N3CCc4nc(SC5CCCCC5)n(-c5ccccc5)c(=O)c4C3N)C2)cn1)C(=O)[O-] SubComponent,Please substitute a halo in the molecule NC(=O)c1cc2ccc(OC(=O)C(Cl)Cl)cc2oc1=O with a aldehyde.,CC(=O)C(Cl)C(=O)Oc1ccc2cc(C(N)=O)c(=O)oc2c1 -DelComponent,Modify the molecule benzene ring by removing a Cc1cccc(-c2noc(-c3cc4n(n3)CC(c3ccccc3)OC4)n2)c1.,Cc1cccc(-c2noc(-c3cc4n(n3)CCOC4)n2)c1 +DelComponent,Modify the molecule Cc1cccc(-c2noc(-c3cc4n(n3)CC(c3ccccc3)OC4)n2)c1 by removing a benzene ring.,Cc1cccc(-c2noc(-c3cc4n(n3)CCOC4)n2)c1 LogP,Modify the molecule N#Cc1cc(NC(=O)Nc2ccc(OC(F)F)cc2)ccc1F to decrease its LogP value.,N#Cc1cc(NC(=O)Nc2ccc(OC(F)S)cc2)ccc1F MR,Please optimize the molecule CC1CCCc2[nH+]c(S(=O)(=O)N3CCc4[nH]c5ccccc5c4C3)cn21 to have a higher MR value.,CC1CCCc2[nH+]c(S(=O)(=O)N3CCc4[nH]c5ccc(-c6ccccc6)cc5c4C3)cn21 QED,Modify the molecule c1ccc(N(c2cc3c4ccc5c6ccccc6oc5c4n4c3c(c2)c2ccc3c5ccccc5oc3c24)c2cccc3c2oc2ccccc23)cc1 to increase its QED value.,Oc1c(N(c2ccccc2)c2cccc3c2oc2ccccc23)cc2c3ccc4c5ccccc5oc4c3n3c4c(ccc5c6ccccc6oc54)c1c23 @@ -4593,7 +4593,7 @@ AtomNum,"The molecule consists of 13 carbon atoms, 1 oxygen atom, and 1 chlorine BondNum,"The molecule contains 10 single bonds, 2 double bonds, 5 rotatable bonds, and 10 aromatic bonds.",CCOC(=O)CCc1ccc(C(N)=[NH+]O)c2c1ccn2C FunctionalGroup,There is a molecule composed of and 1 benzene ring group.,COc1cc(OC)cc(N2CCC(NC(=O)N3CC(C)CC(C(=O)[O-])C3)C2)c1 AddComponent,Modify the molecule CCC[NH2+]C1C(C[NH+](C)CCOCC)CCC1(C)C by adding a hydroxyl.,CCC[NH2+]C1C(C[NH+](C)CCOCC)CCC1(C)CO -SubComponent,Substitute a Cc1cc2[nH]c(=O)[nH]c2c(C)c1O in the molecule hydroxyl with a carboxyl.,Cc1cc2[nH]c(=O)[nH]c2c(C)c1C(=O)[OH] +SubComponent,Substitute a hydroxyl in the molecule with a carboxyl.,Cc1cc2[nH]c(=O)[nH]c2c(C)c1C(=O)[OH] DelComponent,Remove a hydroxyl from the molecule Cc1nccn1CCc1nc(CO)cs1.,Cc1csc(CCn2ccnc2C)n1 LogP,Modify the molecule CCN1C(=CC2=CC3=CC(=Cc4sc5ccc(Cl)cc5[n+]4CC)CCC3CC2)Sc2ccc(Cl)cc21 to have a lower LogP value.,CCN1C(=CC2=CC3=CC(=Cc4sc5ccccc5[n+]4CC)CCC3CC2)Sc2ccc(Cl)cc21 MR,Please optimize the molecule Cc1nc(NC(=O)COC(=O)C(NC(=O)c2ccco2)C(C)C)c(Cl)cc1Cl to have a higher MR value.,Cc1nc(NC(=O)COC(=O)C(NC(=O)c2ccc(-c3ccccc3)o2)C(C)C)c(Cl)cc1Cl @@ -4602,7 +4602,7 @@ AtomNum,"Please generate a molecule composed of 15 carbon atoms, 3 oxygen atoms, BondNum,"There is a molecule consisting of 24 single bonds, 1 double bond, 9 rotatable bonds, and 6 aromatic bonds.",COC1(CNC(=O)OCc2ccccc2)CCC(COC2CCCCO2)(OC)O1 FunctionalGroup,"The molecule is composed of 3 benzene ring groups, 1 ketone group, and 5 halo groups.",CC(C)C(=O)c1nc(Oc2ccc(F)c(F)c2)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 AddComponent,Add a amine to the molecule COc1ccc(Br)cc1CN(C)C(=O)CNC(=O)C([NH3+])C(C)C.,COc1ccc(Br)cc1C(N)N(C)C(=O)CNC(=O)C([NH3+])C(C)C -SubComponent,Modify the molecule halo by substituting a Cc1noc(Cn2cnc(S(=O)(=O)Cl)c2)n1 with a aldehyde.,CC(=O)S(=O)(=O)c1cn(Cc2nc(C)no2)cn1 +SubComponent,Modify the molecule Cc1noc(Cn2cnc(S(=O)(=O)Cl)c2)n1 by substituting a halo with a aldehyde.,CC(=O)S(=O)(=O)c1cn(Cc2nc(C)no2)cn1 DelComponent,Remove a thiol from the molecule CC(Cc1ccccc1C(=S)S)c1ccccc1.,CC(Cc1ccccc1C=S)c1ccccc1 LogP,Optimize the molecule C=CCc1cc(C=C2SC(=O)N(C(C)C(=O)OC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 to have a lower LogP value.,C=CCc1cc(CC(C)(C(=O)S)C(=O)OC)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 MR,Modify the molecule CC=Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1C(F)(F)F to decrease its MR value.,CC=Cn1nc(S(C)(=O)=O)c(-c2ccccc2)c1C(F)(F)F @@ -4612,7 +4612,7 @@ BondNum,"The molecule has 11 single bonds, 4 rotatable bonds, and 15 aromatic bo FunctionalGroup,"Please generate a molecule with 1 benzene ring group, and 1 halo group.",Cc1nc(-c2ccncc2)nc(Cl)c1Cc1ccccc1 AddComponent,Modify the molecule Cc1ccc(Cn2nccc2NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1 by adding a amine.,Cc1ccc(C(N)n2nccc2NC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1 SubComponent,Substitute a halo in the molecule CC(C)NC(=O)c1ccc2c(c1)ncn2CCNC(=O)Nc1ccc(Br)cc1F with a aldehyde.,CC(=O)c1ccc(NC(=O)NCCn2cnc3cc(C(=O)NC(C)C)ccc32)c(F)c1 -DelComponent,Modify the molecule amine by removing a CN(CC1CCC1)c1ccc(C(F)(F)F)c(C(N)=[NH+]O)c1.,CN(CC1CCC1)c1ccc(C(F)(F)F)c(C=[NH+]O)c1 +DelComponent,Modify the molecule CN(CC1CCC1)c1ccc(C(F)(F)F)c(C(N)=[NH+]O)c1 by removing a amine.,CN(CC1CCC1)c1ccc(C(F)(F)F)c(C=[NH+]O)c1 LogP,Modify the molecule Cc1ccc(NC(=O)CCNC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)N4CCCC4)c3)CC2)cc1F to have a lower LogP value.,Cc1ccc(NC(=O)CCNC(=O)C2CC[NH+](CC(=O)Nc3ccc(NO)c(C(=O)N4CCCC4)c3)CC2)cc1F MR,Please optimize the molecule CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)NC1C(=O)NC1CF)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 to have a higher MR value.,CC(C)(C)OC(=O)C(C)(CO)ON=C(C(=O)NC1C(=O)NC1CF)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 QED,Optimize the molecule C=CCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Cn1ccc(NC(=O)c2ccccc2)nc1=O to have a lower QED value.,C=CCN(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Cn1c(C(=O)O)cc(NC(=O)c2ccccc2)nc1=O @@ -4620,8 +4620,8 @@ AtomNum,"The molecule has 20 carbon atoms, 6 oxygen atoms, 2 nitrogen atoms, and BondNum,"Please generate a molecule with 9 single bonds, 6 rotatable bonds, and 6 aromatic bonds.",OCC[NH+](CCO)Cc1cccnc1Cl FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 2 amine groups, 1 nitro group, and 1 sulfone group.",CNS(=O)(=O)c1cccc(CNc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)c1 AddComponent,Please add a carboxyl to the molecule Cc1c(C)n(Cc2ccco2)c2ncnc(Nc3ccncc3)c12.,Cc1c(C)n(Cc2ccco2)c2ncnc(Nc3ccncc3C(=O)O)c12 -SubComponent,Please substitute a Cc1ccc(C(C)Nc2ccc(C#N)cn2)cc1F in the molecule nitrile with a nitro.,Cc1ccc(C(C)Nc2ccc(NO)cn2)cc1F -DelComponent,Remove a O=c1ccn2c(n1)OC(CSc1cccc(OC(F)(F)F)c1)C2 from the molecule benzene ring.,O=c1ccn2c(n1)OC(CSOC(F)(F)F)C2 +SubComponent,Please substitute a nitrile in the molecule Cc1ccc(C(C)Nc2ccc(C#N)cn2)cc1F with a nitro.,Cc1ccc(C(C)Nc2ccc(NO)cn2)cc1F +DelComponent,Remove a benzene ring from the molecule O=c1ccn2c(n1)OC(CSc1cccc(OC(F)(F)F)c1)C2.,O=c1ccn2c(n1)OC(CSOC(F)(F)F)C2 LogP,Modify the molecule Cc1cccc2c1CCN(C(=O)CCC(=O)[O-])C2 to have a higher LogP value.,Cc1cccc2c1CCC2CC(=O)[O-] MR,Modify the molecule Cc1ncc2c(n1)CC[NH+](Cc1cc3ccccc3s1)C2 to increase its MR value.,Cc1ncc2c(n1)CC[NH+](Cc1cc3ccc(-c4ccccc4)cc3s1)C2 QED,Modify the molecule COc1cc(NC(C(=O)N2CCc3ccc(C(F)(F)F)cc32)c2ccc(Cl)cc2F)cc(OCCCC(=O)OC(C)(C)C)c1 to increase its QED value.,CC(=O)C(F)(F)c1ccc2c(c1)N(C(=O)C(Nc1cc(OC)cc(OCCCC(=O)OC(C)(C)C)c1)c1ccc(Cl)cc1F)CC2 @@ -4629,7 +4629,7 @@ AtomNum,"There is a molecule with 9 carbon atoms, 1 oxygen atom, 3 nitrogen atom BondNum,"Please generate a molecule consisting 5 single bonds, 3 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",O=CCCC(=O)C=Cc1ccccc1 FunctionalGroup,Please generate a molecule consisting and 1 amine group.,Nc1nc(=O)cc(-c2ccccn2)[nH]1 AddComponent,Add a hydroxyl to the molecule CCC[NH2+]C(C)Cc1csc(C(C)C[NH+](C)C)n1.,CCC[NH2+]C(C)Cc1nc(C(C)C[NH+](C)C)sc1O -SubComponent,Please substitute a CC(O)c1cnc(Cc2ccc(Br)cc2)o1 in the molecule hydroxyl with a aldehyde.,CC(=O)C(C)c1cnc(Cc2ccc(Br)cc2)o1 +SubComponent,Please substitute a hydroxyl in the molecule CC(O)c1cnc(Cc2ccc(Br)cc2)o1 with a aldehyde.,CC(=O)C(C)c1cnc(Cc2ccc(Br)cc2)o1 DelComponent,Please remove a hydroxyl from the molecule CC(Cl)C(Cl)=C(Cl)C(O)(O)O.,CC(Cl)C(Cl)=C(Cl)C(O)O LogP,Modify the molecule CC([NH2+]CCNC(=O)C1CC1)c1cccnc1 to increase its LogP value.,CCCC[NH2+]C(C)c1cccnc1 MR,Modify the molecule Cc1ccc(S(=O)(=O)c2cc(-c3ccc(Cl)cc3)nc3c2ccc2ccccc23)cc1 to have a lower MR value.,Cc1ccc(S(=O)(=O)c2cc(-c3ccc(O)cc3)nc3c2ccc2ccccc23)cc1 @@ -4638,7 +4638,7 @@ AtomNum,"The molecule consists of 8 carbon atoms, 3 oxygen atoms, and 1 bromine BondNum,"The molecule contains 13 single bonds, 2 double bonds, 8 rotatable bonds, and 5 aromatic bonds.",CC[NH+](CC)CCOC(=O)c1[nH]cnc1N=NN(C)C FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 2 amide groups, and 1 nitro group.",O=C(NC1CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)C1)C1CCC1 AddComponent,Add a hydroxyl to the molecule C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1.,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1O -SubComponent,Modify the molecule halo by substituting a CC1(O)CCCN(S(=O)(=O)c2cc(C(=O)[O-])sc2Br)CC1 with a aldehyde.,CC(=O)c1sc(C(=O)[O-])cc1S(=O)(=O)N1CCCC(C)(O)CC1 +SubComponent,Modify the molecule CC1(O)CCCN(S(=O)(=O)c2cc(C(=O)[O-])sc2Br)CC1 by substituting a halo with a aldehyde.,CC(=O)c1sc(C(=O)[O-])cc1S(=O)(=O)N1CCCC(C)(O)CC1 DelComponent,Remove a amine from the molecule CS(=O)(=O)NC(=O)C1CC2(c3ccc(F)cc3)NC1CCC2[NH2+]Cc1cc(OC(F)(F)F)ccc1OC1CC1.,CS(=O)(=O)NC(=O)C1CC2(c3ccc(F)cc3)C([NH2+]Cc3cc(OC(F)(F)F)ccc3OC3CC3)CCC12 LogP,Please modify the molecule O=C(C[NH+]1CCN(C(=O)Cc2ccc(F)cc2)CC1)Nc1cc(Cl)ccc1F to increase its LogP value.,O=C(C[NH+]1CCN(C(=O)Cc2ccc(S)cc2)CC1)Nc1cc(Cl)ccc1F MR,Modify the molecule CCOc1ccc(C2(C(O)C[NH3+])COC2)cc1 to increase its MR value.,CCOc1ccc(C2(C(O)C[NH3+])COC2)cc1N @@ -4648,7 +4648,7 @@ BondNum,"The molecule contains 17 single bonds, 2 double bonds, and 2 rotatable FunctionalGroup,There is a molecule consisting of and 1 amine group.,C1=C[N+]2(N(c3ccc4ccc(-c5ccccn5)nc4c3)C3(C[NH+]4CCC4)CCC3)C=[NH+]C=C2C=N1 AddComponent,Add a hydroxyl to the molecule Cc1nn(C)c(C)c1C(=O)Nc1ccc(N2CC[NH2+]CC2)cn1.,Cc1nn(C)c(C)c1C(=O)Nc1cc(O)c(N2CC[NH2+]CC2)cn1 SubComponent,Please substitute a halo in the molecule C[NH2+]C(C)c1ccc(SCCCOC)c(Br)c1 with a nitrile.,C[NH2+]C(C)c1ccc(SCCCOC)c(C#N)c1 -DelComponent,Modify the molecule benzene ring by removing a N#CC1(c2cccc(N)c2)CC2(COC2)C1.,N#CC1(N)CC2(COC2)C1 +DelComponent,Modify the molecule N#CC1(c2cccc(N)c2)CC2(COC2)C1 by removing a benzene ring.,N#CC1(N)CC2(COC2)C1 LogP,Modify the molecule Cc1nc(-c2cc(Br)c(Br)o2)nc(N)c1C to increase its LogP value.,Cc1cnc(-c2cc(Br)c(Br)o2)nc1C MR,Optimize the molecule O=c1nc(Nc2ccc(Cl)cc2Cl)[nH]c2nccc(-c3ccc([N+](=O)[O-])cc3)c12 to have a lower MR value.,O=c1nc(-c2ccc(Cl)cc2Cl)[nH]c2nccc(-c3ccc([N+](=O)[O-])cc3)c12 QED,Please optimize the molecule CN(c1ccc(Oc2ccc(C(=O)NO)cn2)cc1)c1ncnc2ccccc12 to have a higher QED value.,CN(c1ccc(Oc2ccc(C(=O)NC(=O)[OH])cn2)cc1)c1ncnc2ccccc12 @@ -4665,7 +4665,7 @@ AtomNum,"The molecule is composed of 13 carbon atoms, 1 oxygen atom, 2 nitrogen BondNum,"The molecule has 11 single bonds, 3 double bonds, 6 rotatable bonds, and 17 aromatic bonds.",CCOC(=O)c1ccc(-n2c(C)cc(C=NNC(=O)c3cccnc3)c2C)cc1 FunctionalGroup,"There is a molecule consisting of 1 thioether group, and 1 thiol group.",CC(=CCCC(C)CCC1=CC=C(C)C(C)C1S)CCCC(C)=CCCC(C)C(=O)[O-] AddComponent,Please add a benzene ring to the molecule Cn1cccc1C[NH+](Cc1ccco1)CC(C)(C)O.,Cn1cccc1C[NH+](Cc1cc(-c2ccccc2)co1)CC(C)(C)O -SubComponent,Please substitute a N#CC(CCl)c1ncc(F)cn1 in the molecule halo with a nitro.,N#CC(CNO)c1ncc(F)cn1 +SubComponent,Please substitute a halo in the molecule N#CC(CCl)c1ncc(F)cn1 with a nitro.,N#CC(CNO)c1ncc(F)cn1 DelComponent,Modify the molecule COc1coc(C(=O)Nc2cc(Cl)ccc2Cl)cc1=O by removing a halo.,COc1coc(C(=O)Nc2ccccc2Cl)cc1=O LogP,Please modify the molecule CCC1(CC)C(O)CC1c1ccc(F)cc1F to decrease its LogP value.,CCC1(CC)C(O)CC1c1ccc(O)cc1F MR,Optimize the molecule [N-]=[N+]=C1CC=CC(Br)=C1Br to have a lower MR value.,[N-]=[N+]=C1C=C(Br)C=CC1 @@ -4674,8 +4674,8 @@ AtomNum,"There is a molecule with 13 carbon atoms, 3 oxygen atoms, and 5 nitroge BondNum,"The molecule has 14 single bonds, 7 rotatable bonds, and 6 aromatic bonds.",COc1cccc(F)c1C(C)[NH2+]CC(C)(C)C[NH+](C)C FunctionalGroup,"The molecule is composed of 2 benzene ring groups, and 1 halo group.",Clc1cccc(Cn2nc(C[NH2+]Cc3ccco3)c(-c3ccccc3)n2)c1 AddComponent,Add a hydroxyl to the molecule C=C(C)COOCCOC(=O)C(C)(C)CC.,CCC(C)(C)C(=O)OCCOOCC(C)=CO -SubComponent,Please substitute a CCNC(NCCS(=O)(=O)c1ccccc1F)=[NH+]Cc1ccc(CC)s1 in the molecule halo with a aldehyde.,CC(=O)c1ccccc1S(=O)(=O)CCNC(NCC)=[NH+]Cc1ccc(CC)s1 -DelComponent,Please remove a Cc1nc(COc2ccccc2C(=O)NCc2ccccc2OC(F)(F)F)no1 from the molecule benzene ring.,Cc1nc(COC(=O)NCc2ccccc2OC(F)(F)F)no1 +SubComponent,Please substitute a halo in the molecule CCNC(NCCS(=O)(=O)c1ccccc1F)=[NH+]Cc1ccc(CC)s1 with a aldehyde.,CC(=O)c1ccccc1S(=O)(=O)CCNC(NCC)=[NH+]Cc1ccc(CC)s1 +DelComponent,Please remove a benzene ring from the molecule Cc1nc(COc2ccccc2C(=O)NCc2ccccc2OC(F)(F)F)no1.,Cc1nc(COC(=O)NCc2ccccc2OC(F)(F)F)no1 LogP,Modify the molecule Cc1cc(C)c(C2CCC(CC3CCC(=O)CC3)C2=O)c(C)c1 to have a lower LogP value.,CCCC1CCC(CC2CCC(=O)CC2)C1=O MR,Modify the molecule C[NH2+]C(C(=O)NC(CCCC(CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(C)C)C(c1ccccc1)c1ccccc1 to decrease its MR value.,C[NH2+]C(C(=O)NC(CCCC(CO)N(CCC(C)C)S(=O)(=O)c1ccc(C)cc1)C(C)C)C(c1ccccc1)c1ccccc1 QED,Modify the molecule NNC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1-c1ccccc1 to have a higher QED value.,NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1-c1ccccc1 @@ -4692,8 +4692,8 @@ AtomNum,"There is a molecule with 21 carbon atoms, 4 oxygen atoms, and 5 nitroge BondNum,"The molecule contains 20 single bonds, 1 double bond, and 4 rotatable bonds.",O=C(CC1CCC[NH2+]C1)NC1CC[NH+](C2CC2)CC1 FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 hydroxyl group, and 1 halo group.",C[NH2+]CC(O)C(Oc1ccc(Cl)cc1)c1ccccc1 AddComponent,Modify the molecule N#Cc1ccnc(N2CCN(S(=O)(=O)c3cc(Cl)sc3Cl)CC2)c1 by adding a aldehyde.,N#Cc1ccnc(N2CCN(S(=O)(=O)c3cc(Cl)sc3Cl)CC2CC=O)c1 -SubComponent,Modify the molecule nitrile by substituting a Cc1nc(SC(C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c(C#N)c(C)c1C with a thiol.,Cc1nc(SC(C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c(S)c(C)c1C -DelComponent,Modify the molecule benzene ring by removing a O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(NCc3ncco3)c(-c3ccc(Cl)cc3)cnn12.,O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(NCc3ncco3)c(Cl)cnn12 +SubComponent,Modify the molecule Cc1nc(SC(C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c(C#N)c(C)c1C by substituting a nitrile with a thiol.,Cc1nc(SC(C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c(S)c(C)c1C +DelComponent,Modify the molecule O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(NCc3ncco3)c(-c3ccc(Cl)cc3)cnn12 by removing a benzene ring.,O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(NCc3ncco3)c(Cl)cnn12 LogP,Please modify the molecule CCCC(C)C(=O)Cc1cccc(C(F)(F)F)c1 to decrease its LogP value.,CCCC(C)C(=O)Cc1cccc(C(F)(F)C(=O)[OH])c1 MR,Please modify the molecule COc1ccc(CC(=O)NCc2ccc(COCC(F)(F)F)cc2)cc1 to increase its MR value.,COc1ccc(CC(=O)NCc2ccc(COCC(O)(F)F)cc2)cc1 QED,Please optimize the molecule CCCCn1nc(C)c(C=CC(=O)Nc2ccccc2C[NH+]2CCCC2C(N)=O)c1Cl to have a lower QED value.,CCCCn1nc(C)c(C=CC(=O)Nc2ccccc2C[NH+]2CCCC2C(N)=O)c1C(=O)[OH] @@ -4701,7 +4701,7 @@ AtomNum,"There is a molecule consisting of 23 carbon atoms, 2 oxygen atoms, and BondNum,"Please generate a molecule with 14 single bonds, 3 rotatable bonds, and 5 aromatic bonds.",Cc1nc(C2C[NH+](C(C)C)CCO2)sc1C(C)[NH3+] FunctionalGroup,"The molecule contains 1 benzene ring group, and 2 hydroxyl groups.",COc1cc(C[NH2+]C2(CO)CCCC2)cc(OC)c1O AddComponent,Add a hydroxyl to the molecule CCCCCCC(O)COC(O)C(O)C(O)C(O)C(O)CO.,CCCCCCC(O)COC(O)C(O)C(O)C(O)C(O)C(O)O -SubComponent,Modify the molecule halo by substituting a Cc1ccc(NC(=O)C[NH2+]C(C)(C(N)=O)c2ccccc2)c(Cl)c1 with a carboxyl.,Cc1ccc(NC(=O)C[NH2+]C(C)(C(N)=O)c2ccccc2)c(C(=O)[OH])c1 +SubComponent,Modify the molecule Cc1ccc(NC(=O)C[NH2+]C(C)(C(N)=O)c2ccccc2)c(Cl)c1 by substituting a halo with a carboxyl.,Cc1ccc(NC(=O)C[NH2+]C(C)(C(N)=O)c2ccccc2)c(C(=O)[OH])c1 DelComponent,Modify the molecule CCC(C)n1ccc(CC(NN)c2ccc(SC)cc2)n1 by removing a amine.,CCC(C)n1ccc(CC(N)c2ccc(SC)cc2)n1 LogP,Please modify the molecule C=C(CCC1(O)OC2CC3C4CC=C5CC(O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O to increase its LogP value.,C=C(CCC1(O)OC2CC3C4CC=C5CC(O)C(O)C(OC6OC(CO)C(O)C(O)C6O)(c6ccccc6)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O MR,Optimize the molecule CCN(Cc1ccccc1)C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1 to have a higher MR value.,CCN(Cc1ccccc1)C(=O)C[NH+]1CCN(c2ccc(F)cc2O)CC1 @@ -4710,7 +4710,7 @@ AtomNum,"There is a molecule consisting of 15 carbon atoms, 3 nitrogen atoms, an BondNum,"The molecule contains 5 single bonds, 3 double bonds, and 6 aromatic bonds.",O=C1N=c2ccc(Cl)cc2=CC1F FunctionalGroup,"The molecule has 2 benzene ring groups, and 4 amine groups.",Nc1ccc(Oc2[nH]ccc(=O)c2Oc2ccc(N)cc2N)c(N)c1 AddComponent,Please add a hydroxyl to the molecule COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)[NH+]3CCN(c4nc5ccccc5s4)CC3)cc2c1.,COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3O)[NH+]3CCN(c4nc5ccccc5s4)CC3)cc2c1 -SubComponent,Modify the molecule halo by substituting a CC(=O)NC1CCCN(C(=O)c2cc(Cl)nnc2Cl)C1 with a nitro.,CC(=O)NC1CCCN(C(=O)c2cc(NO)nnc2Cl)C1 +SubComponent,Modify the molecule CC(=O)NC1CCCN(C(=O)c2cc(Cl)nnc2Cl)C1 by substituting a halo with a nitro.,CC(=O)NC1CCCN(C(=O)c2cc(NO)nnc2Cl)C1 DelComponent,Please remove a amide from the molecule CCNC(NCCC(=O)N1CCCCC1C)=[NH+]Cc1cccc(OCC)c1OC(F)F.,CCNC(NC1CCCCC1C)=[NH+]Cc1cccc(OCC)c1OC(F)F LogP,Modify the molecule [NH3+]C1CCC(NC(=O)CCn2nnc3ccccc3c2=O)CC1 to have a higher LogP value.,[NH3+]C1CCC(Cn2nnc3ccccc3c2=O)CC1 MR,Modify the molecule COc1ccccc1CCC(C)CC(C)CO to have a lower MR value.,COCCC(C)CC(C)CO @@ -4728,7 +4728,7 @@ AtomNum,"There is a molecule with 21 carbon atoms, 1 oxygen atom, 6 nitrogen ato BondNum,"The molecule has 12 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",[NH3+]Cc1c(C(F)F)cnc(OC(F)(F)F)c1S(=O)(=O)Cl FunctionalGroup,"The molecule has 1 benzene ring group, and 1 amine group.",COc1ccc(CN(C)CC([NH3+])COc2cncc(-c3cc4c(cnc5cc(OC)c(OC)cc54)c(N)n3)c2)cc1 AddComponent,Add a benzene ring to the molecule COc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O.,COc1cc(NC(=O)c2ccc(N3CCCC3c3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O -SubComponent,Substitute a O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)C1c1cccnc1)c1ccco1 in the molecule hydroxyl with a carboxyl.,O=C([OH])C1=C(C(=O)c2ccco2)C(c2cccnc2)N(c2ccc(Cl)cc2)C1=O +SubComponent,Substitute a hydroxyl in the molecule with a carboxyl.,O=C([OH])C1=C(C(=O)c2ccco2)C(c2cccnc2)N(c2ccc(Cl)cc2)C1=O DelComponent,Please remove a amine from the molecule COc1ccc(C(SCC2(C)OC(n3cnc4c(=O)nc([NH+]=CN(C)C)[nH]c43)C(O)=C2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.,COc1ccc(C(SCC2(C)OC(n3cnc4c(=O)nc(CN(C)C)[nH]c43)C(O)=C2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 LogP,Please optimize the molecule Cc1nc(-c2cccnc2)nc(NCC2(O)CCCC(C(F)(F)F)C2)c1C to have a higher LogP value.,Cc1nc(-c2cccnc2)nc(CC2(O)CCCC(C(F)(F)F)C2)c1C MR,Modify the molecule [NH3+]C1(c2noc(-c3ccc(OC(F)F)cc3)n2)CCC1 to decrease its MR value.,[NH3+]C1(c2noc(OC(F)F)n2)CCC1 @@ -4737,8 +4737,8 @@ AtomNum,"Please generate a molecule consisting 54 carbon atoms, 9 oxygen atoms, BondNum,"Please generate a molecule consisting 6 single bonds, 4 rotatable bonds, and 15 aromatic bonds.",C[NH2+]Cc1ccnn1Cc1nn(C)c2ccccc12 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 2 hydroxyl groups, and 1 halo group.",Cc1cn(C(c2ccccc2)C(O)CO)c2c(Cl)cccc12 AddComponent,Modify the molecule CCCCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2C1c1cccc([N+](=O)[O-])c1 by adding a hydroxyl.,CCCCC(=O)N1c2ccccc2N=C2CC(C)(CO)CC(=O)C2C1c1cccc([N+](=O)[O-])c1 -SubComponent,Modify the molecule halo by substituting a Cc1ccc(-n2c3c(cc(C(=O)Nc4ccc(F)cc4)c2=O)C(=O)CCC3)cc1 with a aldehyde.,CC(=O)c1ccc(NC(=O)c2cc3c(n(-c4ccc(C)cc4)c2=O)CCCC3=O)cc1 -DelComponent,Modify the molecule hydroxyl by removing a CCCC(O)c1ccccc1F.,CCCCc1ccccc1F +SubComponent,Modify the molecule Cc1ccc(-n2c3c(cc(C(=O)Nc4ccc(F)cc4)c2=O)C(=O)CCC3)cc1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(NC(=O)c2cc3c(n(-c4ccc(C)cc4)c2=O)CCCC3=O)cc1 +DelComponent,Modify the molecule CCCC(O)c1ccccc1F by removing a hydroxyl.,CCCCc1ccccc1F LogP,Modify the molecule COc1ccc(CCC(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1C to have a higher LogP value.,COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1C MR,Please modify the molecule OC(Cc1nc(N2CCCCC2)no1)c1ccccc1 to increase its MR value.,OC(c1ccccc1)C(c1ccccc1)c1nc(N2CCCCC2)no1 QED,Modify the molecule Cc1cc(C)cc(C(=O)Nc2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c1 to have a lower QED value.,Cc1cc(C)cc(C(=O)Nc2ccc(Nc3cc(-n4ccnc4O)nc(C)n3)cc2)c1 @@ -4764,8 +4764,8 @@ AtomNum,"Please generate a molecule consisting 20 carbon atoms, 3 oxygen atoms, BondNum,"Please generate a molecule composed of 8 single bonds, 3 double bonds, 5 rotatable bonds, and 5 aromatic bonds.",CCCNC(=O)C=Cc1ccc([N+](=O)[O-])[nH]1 FunctionalGroup,"The molecule consists of 1 aldehyde group, 1 amide group, and 1 halo group.",CC(CC(=O)N1CCCC2C(C=O)CCCC21)c1cn(C)c2nccc(-c3ccc(F)o3)c12 AddComponent,Please add a benzene ring to the molecule CC(C)CC(c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1.,CC(C)CC(c1nnnn1Cc1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2)CC1c1ccccc1 -SubComponent,Modify the molecule halo by substituting a Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F with a nitrile.,Cc1c(C#N)c(C(F)(F)F)nn1C(C)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F -DelComponent,Please remove a COc1ccc(C)cc1NC(=O)C(C)OC(=O)c1cc(OC)c(OCC(N)=O)c(OC)c1 from the molecule amide.,COc1ccc(C)cc1NC(=O)C(C)OC(=O)c1cc(OC)c(O)c(OC)c1 +SubComponent,Modify the molecule Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F by substituting a halo with a nitrile.,Cc1c(C#N)c(C(F)(F)F)nn1C(C)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F +DelComponent,Please remove a amide from the molecule COc1ccc(C)cc1NC(=O)C(C)OC(=O)c1cc(OC)c(OCC(N)=O)c(OC)c1.,COc1ccc(C)cc1NC(=O)C(C)OC(=O)c1cc(OC)c(O)c(OC)c1 LogP,Modify the molecule Cc1ccc2nc(NC(=O)COC(=O)c3ccccc3SCC(=O)Nc3nc4ccc(C)cc4s3)sc2c1 to have a lower LogP value.,Cc1ccc2nc(NC(=O)COC(=O)SCC(=O)Nc3nc4ccc(C)cc4s3)sc2c1 MR,Optimize the molecule CCCCCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(=O)[O-] to have a higher MR value.,CCCCCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(CCCCCC(=O)[O-])CCCC(CCCCCCC)C(=O)O QED,Please optimize the molecule CCC1CCC(O)(C[NH2+]CCc2ccc(OC)cc2)CC1 to have a lower QED value.,COc1ccc(CC[NH2+]CC2(O)CCC(CCc3ccccc3)CC2)cc1 @@ -4774,7 +4774,7 @@ BondNum,"Please generate a molecule consisting 5 single bonds, 3 rotatable bonds FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 ketone group, and 1 ester group.",COC(=O)C(=C(Cc1ccccc1)C(=O)c1ccc(OC)cc1)c1cc(OC)c2c(c1)OCO2 AddComponent,Add a nitrile to the molecule CCn1c(C)cc(C=NNC(=O)c2cc3cc(Br)cc(OC)c3o2)c1C.,COc1cc(Br)cc2cc(C(=O)NN=Cc3cc(C)n(CCC#N)c3C)oc12 SubComponent,Substitute a halo in the molecule CCOC(=O)N1CCN(C(=O)COC(=O)c2sc3ccccc3c2Cl)CC1 with a hydroxyl.,CCOC(=O)N1CCN(C(=O)COC(=O)c2sc3ccccc3c2O)CC1 -DelComponent,Modify the molecule amine by removing a Cc1ccc(C(=O)Nc2ccccc2N)cc1C.,Cc1ccc(C(=O)Nc2ccccc2)cc1C +DelComponent,Modify the molecule Cc1ccc(C(=O)Nc2ccccc2N)cc1C by removing a amine.,Cc1ccc(C(=O)Nc2ccccc2)cc1C LogP,Modify the molecule COc1cc(F)cc2c1cc(C(=O)[O-])n2C to have a lower LogP value.,COc1cccc2c1cc(C(=O)[O-])n2C MR,Please optimize the molecule O=C([O-])c1ccc2c(=O)n(Cc3ccccc3)c(SCc3nc(=O)c4ccccc4[nH]3)nc2c1 to have a lower MR value.,Cn1c(SCc2nc(=O)c3ccccc3[nH]2)nc2cc(C(=O)[O-])ccc2c1=O QED,Please optimize the molecule Cc1cc(C(C)NC(=O)C([NH3+])CCS(C)(=O)=O)c(C)s1 to have a higher QED value.,Cc1cc(C(C)C([NH3+])CS(C)(=O)=O)c(C)s1 @@ -4809,8 +4809,8 @@ AtomNum,"The molecule contains 14 carbon atoms, 2 oxygen atoms, and 3 nitrogen a BondNum,"There is a molecule consisting of 15 single bonds, 3 double bonds, 8 rotatable bonds, and 18 aromatic bonds.",Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)COc2cc(C)ccc2C(C)C)c1 FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 ester group.",CCOC(=O)C(CCc1ccccc1)CN(C)C(=O)N1Cc2ccccc2CC1C(=O)[O-] AddComponent,Modify the molecule O=C(c1ccccc1S(O)(O)O)n1cnc2ccccc21 by adding a amine.,Nc1cccc2c1ncn2C(=O)c1ccccc1S(O)(O)O -SubComponent,Substitute a CCCc1nnsc1C(O)c1c(Br)cnn1CCC in the molecule halo with a carboxyl.,CCCc1nnsc1C(O)c1c(C(=O)[OH])cnn1CCC -DelComponent,Modify the molecule amide by removing a Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NCCc1cc(Cl)c2c(c1)OCCO2.,Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCc1cc(Cl)c2c(c1)OCCO2 +SubComponent,Substitute a halo in the molecule with a carboxyl.,CCCc1nnsc1C(O)c1c(C(=O)[OH])cnn1CCC +DelComponent,Modify the molecule Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)NCCc1cc(Cl)c2c(c1)OCCO2 by removing a amide.,Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCc1cc(Cl)c2c(c1)OCCO2 LogP,Please modify the molecule CC[NH2+]Cc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 to decrease its LogP value.,CC[NH2+]Cc1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1N MR,Optimize the molecule CCCN(C(=O)CCC1CC[NH2+]CC1)C(CC)c1ccccc1 to have a lower MR value.,CCCN(CCC)C(=O)CCC1CC[NH2+]CC1 QED,Modify the molecule O=C(Cc1ccccc1)C1=C([O-])c2ccccc2CC1=O to decrease its QED value.,CC(=O)C1=C([O-])c2ccccc2CC1=O @@ -4836,7 +4836,7 @@ AtomNum,"There is a molecule consisting of 21 carbon atoms, 2 oxygen atoms, 3 ni BondNum,"There is a molecule with 16 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",CS(=O)(=O)c1ccc(N2CCC(OC3CCCC3)CC2)nc1 FunctionalGroup,The molecule contains and 2 amide groups.,CCC1CCC(N2C(=O)NC(=O)C(C)(C)C2=O)C1C AddComponent,Modify the molecule CC(=O)c1cccc(OCCCC(=O)NC(C)(CC(=O)[O-])C(C)C)c1 by adding a hydroxyl.,CC(=O)c1cccc(OCCC(O)C(=O)NC(C)(CC(=O)[O-])C(C)C)c1 -SubComponent,Please substitute a C[NH2+]C(C)c1ccc(Br)cc1SCc1ccccc1Cl in the molecule halo with a nitro.,C[NH2+]C(C)c1ccc(NO)cc1SCc1ccccc1Cl +SubComponent,Please substitute a halo in the molecule C[NH2+]C(C)c1ccc(Br)cc1SCc1ccccc1Cl with a nitro.,C[NH2+]C(C)c1ccc(NO)cc1SCc1ccccc1Cl DelComponent,Remove a benzene ring from the molecule Cc1cc(C)cc(Oc2coc3c(C[NH+]4CCC(C)CC4)c(=O)ccc-3c2O)c1.,CCOc1coc2c(C[NH+]3CCC(C)CC3)c(=O)ccc-2c1O LogP,Please modify the molecule Cc1oc(COc2ccc(Br)cc2Cl)cc1C[NH2+]C1CC1 to decrease its LogP value.,Cc1oc(COc2c(O)cc(Br)cc2Cl)cc1C[NH2+]C1CC1 MR,Modify the molecule CC(C(=O)NN)[NH+]1C2CCC1CC2 to increase its MR value.,CC(C(=O)NN)[NH+]1C2CCC1C(c1ccccc1)C2 @@ -4845,8 +4845,8 @@ AtomNum,"The molecule contains 11 carbon atoms, 4 oxygen atoms, 2 nitrogen atoms BondNum,"The molecule is composed of 11 single bonds, 1 double bond, 6 rotatable bonds, and 6 aromatic bonds.",COc1ccc(C(C)NC(=O)CCC[NH3+])cc1Br FunctionalGroup,The molecule contains and 3 amine groups.,CC1Oc2cc(N)ccc2NC1=[NH+]C1CCCCC1 AddComponent,Please add a benzene ring to the molecule CCCC=CCCCCCN=CCCC.,CCCC=NCCCCCC(=CCCC)c1ccccc1 -SubComponent,Please substitute a CCCCCCC(C(C)C(=O)O)C1(C2(CCc3ccccc3)N[N+](=O)CC2=O)CC1 in the molecule carboxyl with a aldehyde.,CC(=O)C(C)C(CCCCCC)C1(C2(CCc3ccccc3)N[N+](=O)CC2=O)CC1 -DelComponent,Modify the molecule hydroxyl by removing a CCCCCCCC=CC=CC(O)C(COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCCC.,CCCCCCCC=CC=CCC(COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCCC +SubComponent,Please substitute a carboxyl in the molecule CCCCCCC(C(C)C(=O)O)C1(C2(CCc3ccccc3)N[N+](=O)CC2=O)CC1 with a aldehyde.,CC(=O)C(C)C(CCCCCC)C1(C2(CCc3ccccc3)N[N+](=O)CC2=O)CC1 +DelComponent,Modify the molecule CCCCCCCC=CC=CC(O)C(COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCCC by removing a hydroxyl.,CCCCCCCC=CC=CCC(COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCCC LogP,Optimize the molecule Cc1nc(C(=O)NC(CO)C(C)C)cs1 to have a higher LogP value.,Cc1nc(C(=O)NC(CO)C(C)Cc2ccccc2)cs1 MR,Modify the molecule CCc1c(C(=O)[O-])nnn1Cc1cc(F)cc(Br)c1 to increase its MR value.,CCc1c(C(=O)[O-])nnn1Cc1cc(Br)cc(C(=O)[OH])c1 QED,Modify the molecule CC[NH+](C)CC(CCNC(=O)c1ccc2c(c1)c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1)Cc1c(F)cccc1F to decrease its QED value.,CC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(C(=O)NCCC(Cc3c(F)cccc3F)C[NH+](C)CC)cc12 @@ -4864,7 +4864,7 @@ BondNum,"Please generate a molecule with 21 single bonds, 2 double bonds, 3 rota FunctionalGroup,"The molecule has 1 benzene ring group, 1 amide group, 1 amine group, 1 halo group, and 1 nitrile group.",N#Cc1cc(F)cc(N)c1N1CC[NH+](CC(N)=O)CC1 AddComponent,Please add a hydroxyl to the molecule Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C(C)SCC(=O)Nc1ccc(F)cc1.,Cc1nn(-c2cccc(O)c2)c(C)c1NC(=O)COC(=O)C(C)SCC(=O)Nc1ccc(F)cc1 SubComponent,Substitute a halo in the molecule CC1(OCC(=O)NCC(F)(F)C(F)F)C[NH2+]C1 with a nitro.,CC1(OCC(=O)NCC(F)(NO)C(F)F)C[NH2+]C1 -DelComponent,Remove a Cc1ccccc1OCC(O)C[NH+]1C(C)(C)C=CCC1(C)C from the molecule benzene ring.,COCC(O)C[NH+]1C(C)(C)C=CCC1(C)C +DelComponent,Remove a benzene ring from the molecule Cc1ccccc1OCC(O)C[NH+]1C(C)(C)C=CCC1(C)C.,COCC(O)C[NH+]1C(C)(C)C=CCC1(C)C LogP,Modify the molecule CC(C(=O)Nc1ccc(Cl)c(C(=O)N2CCOCC2)c1)[NH+]1CCC(C(=O)Nc2ccc(Cl)c(C(=O)N3CCCCC3)c2)CC1 to have a lower LogP value.,CC(C(=O)Nc1ccc(Cl)c(C(=O)N2CCOCC2)c1)[NH+]1CCC(C(=O)Nc2ccc(Cl)c(C(=O)N3CCC(O)CC3)c2)CC1 MR,Please modify the molecule [NH3+]Cc1cccc2cccc(Br)c12 to decrease its MR value.,[NH3+]Cc1cccc2cccc(NO)c12 QED,Modify the molecule CN(CO)c1nc(NCO)nc(N(C)CO)n1 to have a higher QED value.,CN(CO)c1nc(NCO)nc(N(C)CF)n1 @@ -4872,7 +4872,7 @@ AtomNum,"The molecule contains 11 carbon atoms, and 8 nitrogen atoms.",Nc1nc(Cc2 BondNum,"Please generate a molecule consisting 7 single bonds, 1 double bond, 2 rotatable bonds, and 11 aromatic bonds.",CNC(=O)c1cnn(-c2ccc(Cl)c(Cl)c2)c1Cl FunctionalGroup,Please generate a molecule with and 1 nitrile group.,COCCOCCOCCC#N AddComponent,Add a hydroxyl to the molecule C=CC1CC(N2C(=C3CCC3)CC(CC)C3=C2C(C=CCCC)=C(C)CCC(C)=C3)CC(C)CC1Cc1ccccc1.,C=CC1CC(N2C(=C3CCC3)CC(CC)C3=C2C(C=CCCC)=C(C)CCC(C)=C3)CC(C)CC1Cc1ccccc1O -SubComponent,Modify the molecule halo by substituting a COC(=O)c1ccc(CNOCC(F)(F)F)nc1 with a aldehyde.,CC(=O)C(F)(F)CONCc1ccc(C(=O)OC)cn1 +SubComponent,Modify the molecule COC(=O)c1ccc(CNOCC(F)(F)F)nc1 by substituting a halo with a aldehyde.,CC(=O)C(F)(F)CONCc1ccc(C(=O)OC)cn1 DelComponent,Remove a amine from the molecule CC(C)(C)[Si](OCC(O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NOCc1ccccc1)(c1ccccc1)c1ccccc1.,CC(C)(C)[Si](OCC(O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1)(c1ccccc1)c1ccccc1 LogP,Optimize the molecule CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(C)c2ccccc2)cc1Cl to have a lower LogP value.,CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(C)c2ccccc2)cc1C#N MR,Modify the molecule CCC(CC(=O)[O-])Nc1ccc(C(N)=O)cc1Br to decrease its MR value.,CCC(CC(=O)[O-])c1ccc(C(N)=O)cc1Br @@ -4881,7 +4881,7 @@ AtomNum,"There is a molecule composed of 13 carbon atoms, 1 oxygen atom, 4 nitro BondNum,"The molecule contains 14 single bonds, 2 double bonds, 7 rotatable bonds, and 16 aromatic bonds.",CCS(=O)(=O)Nc1ccc(OC2COC2)c(-c2cn(C)c3c(OC)nccc23)c1 FunctionalGroup,Please generate a molecule consisting and 1 sulfide group.,CC(C)c1csc(C2([NH2+]C3CC3)CCC(C)(C)CC2C)n1 AddComponent,Please add a benzene ring to the molecule O=Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1F.,O=Cc1ccc(-c2cc(-c3ccccc3)cc([N+](=O)[O-])c2)cc1F -SubComponent,Substitute a Cn1c(=O)c2c(nc(NCCO)n2CC(N)=O)n(C)c1=O in the molecule hydroxyl with a thiol.,Cn1c(=O)c2c(nc(NCCS)n2CC(N)=O)n(C)c1=O +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,Cn1c(=O)c2c(nc(NCCS)n2CC(N)=O)n(C)c1=O DelComponent,Remove a halo from the molecule CC(C)([NH2+]Cc1ccc(Cl)c(F)c1)C(N)(I)c1ccnc2cc(Cl)ccc12.,CC(C)([NH2+]Cc1ccc(Cl)c(F)c1)C(N)(I)c1ccnc2ccccc12 LogP,Optimize the molecule CC1(C)NC(=O)N(CC(=O)NC2CCCC2Cc2ccc(F)cc2)C1=O to have a lower LogP value.,CC1(C)NC(=O)N(CC(=O)NC2C(N)CCC2Cc2ccc(F)cc2)C1=O MR,Modify the molecule CCC1CCCCN1C(=O)COC(=O)COc1ccc(OC)cc1 to increase its MR value.,CCC1CCCCN1C(=O)C(OC(=O)COc1ccc(OC)cc1)C(=O)O @@ -4890,7 +4890,7 @@ AtomNum,"Please generate a molecule consisting 10 carbon atoms, and 3 oxygen ato BondNum,"Please generate a molecule consisting 16 single bonds, 4 double bonds, 7 rotatable bonds, and 17 aromatic bonds.",COC(=O)C(=Cc1sc(C)nc1C)NC(=O)c1c(C)cc(C(=O)NCc2cccc(O)c2)cc1C FunctionalGroup,"Please generate a molecule consisting 1 amide group, and 2 halo groups.",CNC(=O)c1nc(C)nc(Cl)c1Cl AddComponent,Modify the molecule CCOC(=O)C=CCCCCC1OC2(CCCCCCCCCCCCCCCOCC([NH3+])CO)CCC(O)C1O2 by adding a benzene ring.,CCOC(=O)C=CCCCCC1OC2(CCCCCCCCCCCCCC(COCC([NH3+])CO)c3ccccc3)CCC(O)C1O2 -SubComponent,Substitute a C[NH2+]CC(c1nc2ccc(Br)cn2n1)C(C)C in the molecule halo with a thiol.,C[NH2+]CC(c1nc2ccc(S)cn2n1)C(C)C +SubComponent,Substitute a halo in the molecule with a thiol.,C[NH2+]CC(c1nc2ccc(S)cn2n1)C(C)C DelComponent,Please remove a halo from the molecule CCc1ccccc1Nc1nc(N)nc(COC(=O)COc2cccc(F)c2)n1.,CCc1ccccc1Nc1nc(N)nc(COC(=O)COc2ccccc2)n1 LogP,Please modify the molecule C#CC(O)CC(NC(=O)OC(C)(C)C)C(C)C to decrease its LogP value.,C#CC(O)CC(C#N)(NC(=O)OC(C)(C)C)C(C)C MR,Modify the molecule CCOCCCCNC(NCC(=O)Nc1cccnc1)=[NH+]C to have a higher MR value.,CCOCCCCNC(NCC(=O)Nc1cccnc1O)=[NH+]C @@ -4899,7 +4899,7 @@ AtomNum,"There is a molecule composed of 16 carbon atoms, 2 oxygen atoms, 1 nitr BondNum,"Please generate a molecule with 7 single bonds, 1 rotatable bond, and 11 aromatic bonds.",c1cc2cc(N3CCOCC3)ccc2cn1 FunctionalGroup,"Please generate a molecule consisting 1 ester group, and 1 nitrile group.",CCOC(=O)c1cnc(N(CCC#N)CC(C)C)nc1C AddComponent,Add a benzene ring to the molecule CCC(CCCCCC(=O)CSC1CCC1SCC(C)=O)C(C)=O.,CCC(CCCCCC(=O)CSC1C(SCC(C)=O)CC1c1ccccc1)C(C)=O -SubComponent,Modify the molecule hydroxyl by substituting a O=C(CNC(=O)c1cc(O)c(O)c(O)c1)NC(COC1OC(CO)C(O)C(O)C1O)(COC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O with a nitrile.,N#Cc1cc(C(=O)NCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)cc(O)c1O +SubComponent,Modify the molecule O=C(CNC(=O)c1cc(O)c(O)c(O)c1)NC(COC1OC(CO)C(O)C(O)C1O)(COC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O by substituting a hydroxyl with a nitrile.,N#Cc1cc(C(=O)NCC(=O)NC(COC2OC(CO)C(O)C(O)C2O)(COC2OC(CO)C(O)C(O)C2O)COC2OC(CO)C(O)C(O)C2O)cc(O)c1O DelComponent,Remove a benzene ring from the molecule COc1ccc(CNC(=O)CC(C)=NNC(=O)Cc2csc(N)n2)cc1.,COCNC(=O)CC(C)=NNC(=O)Cc1csc(N)n1 LogP,Modify the molecule C=C(CN1CCOC(CC)C1)[B-](F)(F)F to have a lower LogP value.,C=C(CN1CCOC(CC)C1)[B-](F)(F)C(=O)[OH] MR,Please modify the molecule COC(=O)C1(COCc2ccccc2)C=CC=C1 to decrease its MR value.,COCC1(C(=O)OC)C=CC=C1 @@ -4908,7 +4908,7 @@ AtomNum,"The molecule consists of 38 carbon atoms, 6 oxygen atoms, 5 nitrogen at BondNum,"There is a molecule with 6 single bonds, 4 rotatable bonds, and 17 aromatic bonds.",Cn1cnnc1-c1ccnc(NCc2ccc(Cl)cc2)c1 FunctionalGroup,"The molecule has 1 benzene ring group, 1 amine group, and 1 sulfone group.",CCOc1cc(NS(=O)(=O)c2cnc[nH]2)ccc1OC AddComponent,Modify the molecule CCCC1[NH2+]C(C)N(CCS(C)(=O)=O)C1=O by adding a hydroxyl.,CCC(O)C1[NH2+]C(C)N(CCS(C)(=O)=O)C1=O -SubComponent,Please substitute a Cn1nc2cc(N)ccc2c1Cl in the molecule halo with a hydroxyl.,Cn1nc2cc(N)ccc2c1O +SubComponent,Please substitute a halo in the molecule Cn1nc2cc(N)ccc2c1Cl with a hydroxyl.,Cn1nc2cc(N)ccc2c1O DelComponent,Please remove a amide from the molecule CCOc1c(C(C)=CC(=O)NCc2ccc3c(c2)OCO3)cc2c3c(oc2c1C)CCCC3.,CCOc1c(C(C)Cc2ccc3c(c2)OCO3)cc2c3c(oc2c1C)CCCC3 LogP,Optimize the molecule COC1CNc2cc(Cl)cnc2NC1 to have a lower LogP value.,COC1CNc2ncc(Cl)cc2NC1N MR,Modify the molecule CCOC(=O)CCNC(=O)COc1cc(-c2cc(F)c(F)c(F)c2)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1OC to have a lower MR value.,CCOC(=O)CCOc1cc(-c2cc(F)c(F)c(F)c2)ccc1CCNS(=O)(=O)c1cc(C#N)ccc1OC @@ -4936,7 +4936,7 @@ BondNum,"The molecule is composed of 8 single bonds, 2 double bonds, 1 rotatable FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 amide group.",COc1cc(C(=O)N2CCOCC2)ccc1C(C)(C)C AddComponent,Modify the molecule Cc1cc(NC(c2ccc(Cl)cc2)c2nccn2C)c2ccccc2[nH+]1 by adding a carboxyl.,Cc1cc(NC(C(=O)O)(c2ccc(Cl)cc2)c2nccn2C)c2ccccc2[nH+]1 SubComponent,Please substitute a halo in the molecule Nc1ccc(N2CC3(CC3)C2)c(Br)c1 with a hydroxyl.,Nc1ccc(N2CC3(CC3)C2)c(O)c1 -DelComponent,Please remove a CC[NH2+]C(CCc1ccc(OC(F)(F)F)cc1)CC(C)C from the molecule benzene ring.,CC[NH2+]C(CCOC(F)(F)F)CC(C)C +DelComponent,Please remove a benzene ring from the molecule CC[NH2+]C(CCc1ccc(OC(F)(F)F)cc1)CC(C)C.,CC[NH2+]C(CCOC(F)(F)F)CC(C)C LogP,Optimize the molecule CCOc1cc2c(cc1OCC)C(c1ccc(Br)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2 to have a lower LogP value.,CCOc1cc2c(cc1OCC)C(c1ccc(O)cc1)N(c1ccc(C(=O)OC)cc1)C(=O)C2 MR,Please optimize the molecule CN(C)C(=O)c1ccc(NC(=O)C(F)(F)Cl)cc1Cl to have a lower MR value.,Cc1(Cl)cc(NC(=O)C(F)(F)Cl)ccC1 QED,Please modify the molecule CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3ccc[n+](C)c3)CSC12)c1cscn1 to increase its QED value.,CON=C(C(=O)NC1C(=O)N2C=C(C=Cc3ccc[n+](C)c3)CSC12)c1cscn1 @@ -4989,8 +4989,8 @@ AtomNum,"Please generate a molecule with 16 carbon atoms, 4 oxygen atoms, 1 nitr BondNum,"There is a molecule consisting of 10 single bonds, 1 double bond, 7 rotatable bonds, and 11 aromatic bonds.",COCC[NH2+]Cc1ccc(-n2cc(C(N)=O)cn2)c(F)c1 FunctionalGroup,"Please generate a molecule with 1 amine group, 1 halo group, and 1 sulfone group.",CCCCN(CCCC)S(=O)(=O)NCCc1cc(Cl)c2c(c1)OCCO2 AddComponent,Modify the molecule Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cccc1[N+](=O)[O-] by adding a carboxyl.,Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3C(=O)O)cc2)cccc1[N+](=O)[O-] -SubComponent,Modify the molecule halo by substituting a C[NH2+]Cc1sc(CSc2ccccc2Br)nc1C1CC1 with a carboxyl.,C[NH2+]Cc1sc(CSc2ccccc2C(=O)[OH])nc1C1CC1 -DelComponent,Please remove a CCCCC(=O)OCC(=O)C1(OC(=O)CCCC)CCC2C3=C(C(O)CC21C)C1(C)C=CC(=O)C=C1CC3 from the molecule hydroxyl.,CCCCC(=O)OCC(=O)C1(OC(=O)CCCC)CCC2C3=C(CCC21C)C1(C)C=CC(=O)C=C1CC3 +SubComponent,Modify the molecule C[NH2+]Cc1sc(CSc2ccccc2Br)nc1C1CC1 by substituting a halo with a carboxyl.,C[NH2+]Cc1sc(CSc2ccccc2C(=O)[OH])nc1C1CC1 +DelComponent,Please remove a hydroxyl from the molecule CCCCC(=O)OCC(=O)C1(OC(=O)CCCC)CCC2C3=C(C(O)CC21C)C1(C)C=CC(=O)C=C1CC3.,CCCCC(=O)OCC(=O)C1(OC(=O)CCCC)CCC2C3=C(CCC21C)C1(C)C=CC(=O)C=C1CC3 LogP,Modify the molecule CCNC(=O)c1ccc(C)c(NC(=O)c2ccccc2Oc2ccccc2)c1 to have a lower LogP value.,CCNC(=O)c1ccc(C)c(NC(=O)c2ccccc2O)c1 MR,Please modify the molecule Cc1nc(NC(=O)c2cc(-c3ccccc3)on2)n[nH]1 to decrease its MR value.,Cc1nc(-n2oc(-c3ccccc3)c-2)n[nH]1 QED,Please modify the molecule O=c1c(Cl)c(N2CCC(O)C2)cnn1-c1cccc(C(F)(F)F)c1 to increase its QED value.,O=c1cc(N2CCC(O)C2)cnn1-c1cccc(C(F)(F)F)c1 @@ -4999,7 +4999,7 @@ BondNum,"The molecule contains 18 single bonds, 3 double bonds, 1 triple bond, 7 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 ester group, 1 amine group, 2 halo groups, and 1 sulfone group.",Cc1c(CC(=O)Oc2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)c(=O)oc2cc(N)ccc12 AddComponent,Please add a benzene ring to the molecule CC(=O)NC1CC[NH+](CC2(O)CC[NH+](Cc3ccc(OCC[NH+](C)C)cc3)C2)CC1.,CC(=O)NC1CC[NH+](CC2(O)CC[NH+](C(c3ccccc3)c3ccc(OCC[NH+](C)C)cc3)C2)CC1 SubComponent,Substitute a halo in the molecule Cc1c(C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)c(-c2ccccc2)nn1-c1ccccc1 with a thiol.,Cc1c(C(=O)Nc2ccn(Cc3c(S)cccc3Cl)n2)c(-c2ccccc2)nn1-c1ccccc1 -DelComponent,Please remove a C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccc(OCC)cc1 from the molecule amide.,C=CCn1c(Sc2cc(OC)ccc2OC)nnc1-c1ccc(OCC)cc1 +DelComponent,Please remove a amide from the molecule C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccc(OCC)cc1.,C=CCn1c(Sc2cc(OC)ccc2OC)nnc1-c1ccc(OCC)cc1 LogP,Please optimize the molecule CCC(C)N(CC)c1cc(OC)ccc1C#N to have a higher LogP value.,CCC(C)N(CC)c1cc(OC)ccc1F MR,Modify the molecule COc1ccc(-c2cc(C3C[NH+]4CCC3CC4COCc3ccccc3)n(C)n2)cc1 to have a lower MR value.,COCC1CC2CC[NH+]1CC2c1cc(-c2ccc(OC)cc2)nn1C QED,Please optimize the molecule CNC(=O)c1ccc(C)c(NC(=O)CNC(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)Nc4cccc(F)c4)cc3C)CC2)c1 to have a lower QED value.,Cc1ccc(C(=O)NCN)cc1NC(=O)CNC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(=O)Nc3cccc(F)c3)cc2C)CC1 @@ -5007,8 +5007,8 @@ AtomNum,"The molecule consists of 16 carbon atoms, 6 oxygen atoms, 2 nitrogen at BondNum,"There is a molecule composed of 18 single bonds, 4 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(F)c(N4CCCC4)cc3C)C2=O)cc1C FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amine group, 2 halo groups, and 1 sulfone group.",CC(C)CCC(C)NS(=O)(=O)c1ccc(F)c(C[NH3+])c1F AddComponent,Add a benzene ring to the molecule CN(C(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1)C1CCCCC1.,CN(C(=O)CSc1n[nH]c(-c2ccc(Br)cc2-c2ccccc2)n1)C1CCCCC1 -SubComponent,Substitute a Nc1cccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 in the molecule halo with a thiol.,Nc1cccc(S(=O)(=O)N2CCN(c3cccc(S)c3)CC2)c1 -DelComponent,Modify the molecule amine by removing a CCN(CC)C(=O)c1sc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C(=O)OC)c1C.,CCN(CC)C(=O)c1sc(C(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C(=O)OC)c1C +SubComponent,Substitute a halo in the molecule with a thiol.,Nc1cccc(S(=O)(=O)N2CCN(c3cccc(S)c3)CC2)c1 +DelComponent,Modify the molecule CCN(CC)C(=O)c1sc(NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C(=O)OC)c1C by removing a amine.,CCN(CC)C(=O)c1sc(C(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C(=O)OC)c1C LogP,Please modify the molecule CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)C(CC)C(=O)NC)S(C)(=O)=O)cc1 to decrease its LogP value.,CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)C(CCC(=O)O)C(=O)NC)S(C)(=O)=O)cc1 MR,Please modify the molecule Nc1nc(-c2ccncc2)ncc1C(=O)NCC1CCCO1 to decrease its MR value.,O=C(NCC1CCCO1)c1cnc(-c2ccncc2)nc1 QED,Please optimize the molecule O=C([O-])Cc1nc2c(F)cccn2c1C[NH+]1CCCCC1 to have a lower QED value.,O=C([O-])Cc1nc2ccccn2c1C[NH+]1CCCCC1 @@ -5016,8 +5016,8 @@ AtomNum,"Please generate a molecule composed of 20 carbon atoms, and 1 nitrogen BondNum,"There is a molecule consisting of 7 single bonds, 2 rotatable bonds, and 11 aromatic bonds.",COc1ccc2cccc(C3([NH3+])CC3)c2c1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 hydroxyl group, 1 amide group, 1 halo group, 1 thioether group, and 1 sulfide group.",COc1ccc2c(c1)CN(C(=O)CC[NH+]1CCC(O)(c3ccc(Cl)cc3)CC1)CCS2 AddComponent,Please add a benzene ring to the molecule CC(O)c1cc2ccc3cc([N+](=O)[O-])cc4ccc(c1)c2c34.,CC(O)(c1ccccc1)c1cc2ccc3cc([N+](=O)[O-])cc4ccc(c1)c2c34 -SubComponent,Substitute a COCC[NH+](CCNc1ccc(Cl)cc1)C(C)C1CC1 in the molecule halo with a nitro.,COCC[NH+](CCNc1ccc(NO)cc1)C(C)C1CC1 -DelComponent,Modify the molecule benzene ring by removing a CCOC(=O)C(Cc1ccc(-c2c(OC)cccc2OC)cc1)NC(=O)C1(C)CC(c2ccccc2)=NO1.,CCOC(=O)C(Cc1c(OC)cccc1OC)NC(=O)C1(C)CC(c2ccccc2)=NO1 +SubComponent,Substitute a halo in the molecule with a nitro.,COCC[NH+](CCNc1ccc(NO)cc1)C(C)C1CC1 +DelComponent,Modify the molecule CCOC(=O)C(Cc1ccc(-c2c(OC)cccc2OC)cc1)NC(=O)C1(C)CC(c2ccccc2)=NO1 by removing a benzene ring.,CCOC(=O)C(Cc1c(OC)cccc1OC)NC(=O)C1(C)CC(c2ccccc2)=NO1 LogP,Modify the molecule COC1(c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)OC(CO)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 to have a higher LogP value.,COC1(c2ccc(C3CC3)c(Cc3ccc4c(c3)OCCO4)c2)OC(CC#N)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 MR,Please modify the molecule CCOC(C)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O[Si](CC)(CC)CC)C3(C)C(O)C(OC(C)=O)C(=C1C)C2(C)C)C(Cc1ccccc1)NC(=O)OC(C)(C)C to increase its MR value.,CCOC(C)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3(O)C4(OC(C)=O)COC4CC(O[Si](CC)(CC)CC)C3(C)C(O)C(OC(C)=O)C(=C1C)C2(C)C)C(Cc1ccccc1)NC(=O)OC(C)(C)C QED,Modify the molecule Nc1ccc(OCCC(=O)Nc2cc(F)ccc2F)cc1 to decrease its QED value.,Nc1ccc(OCCC(=O)Nc2cccc(F)c2)cc1 @@ -5026,7 +5026,7 @@ BondNum,"Please generate a molecule with 14 single bonds, 2 double bonds, 5 rota FunctionalGroup,"There is a molecule with 1 amide group, 1 amine group, and 1 nitrile group.",N#Cc1ccc2nc(Nc3cc(C(N)=O)ccn3)ccc2c1 AddComponent,Please add a benzene ring to the molecule CCOC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)c(CCc2ccccc2)c1.,CCOC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)c(CCc2ccccc2-c2ccccc2)c1 SubComponent,Substitute a halo in the molecule C[NH2+]C(c1ccc(Br)cn1)c1cnccc1C(F)(F)F with a carboxyl.,C[NH2+]C(c1ccc(C(=O)[OH])cn1)c1cnccc1C(F)(F)F -DelComponent,Modify the molecule benzene ring by removing a CS(=O)(=O)c1ccc(C(=N)COc2ccc(COc3ccc(CCC(=O)[O-])cc3)cc2)cc1.,CS(=O)(=O)c1ccc(C(=N)COCOc2ccc(CCC(=O)[O-])cc2)cc1 +DelComponent,Modify the molecule CS(=O)(=O)c1ccc(C(=N)COc2ccc(COc3ccc(CCC(=O)[O-])cc3)cc2)cc1 by removing a benzene ring.,CS(=O)(=O)c1ccc(C(=N)COCOc2ccc(CCC(=O)[O-])cc2)cc1 LogP,Modify the molecule COCCOCCOCC[NH2+]CCCO to increase its LogP value.,COCCOCCOCC[NH2+]CCCC(=O)[OH] MR,Please optimize the molecule Cc1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1CO to have a lower MR value.,Cc1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C QED,Please modify the molecule COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)NC(CC1CCCCC1)C(=O)NC(C(=O)NCC1CC(O)C(N2C=CC(O)NC2=O)O1)C(C)N(C)C(=O)C[NH3+] to decrease its QED value.,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)NC(CC1CCCCC1)C(=O)NC(C(=O)NCC1CC(NO)C(N2C=CC(O)NC2=O)O1)C(C)N(C)C(=O)C[NH3+] @@ -5034,7 +5034,7 @@ AtomNum,"There is a molecule with 16 carbon atoms, 2 oxygen atoms, and 2 nitroge BondNum,"The molecule is composed of 14 single bonds, 2 double bonds, 7 rotatable bonds, and 17 aromatic bonds.",O=C(CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1)NCc1ccc2c(c1)OCO2 FunctionalGroup,The molecule is composed of and 3 amide groups.,O=C(CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC[NH2+]1)NC(Cc1cnc[nH]1)C(=O)[O-] AddComponent,Please add a benzene ring to the molecule Cc1ccc(NC(=O)c2cc(Cl)ccc2NCC2CC[NH+](C(C)C3CC3)CC2)nc1.,Cc1ccc(NC(=O)c2c(NCC3CC[NH+](C(C)C4CC4)CC3)ccc(Cl)c2-c2ccccc2)nc1 -SubComponent,Substitute a CCOC(=O)c1c(N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)[nH]c2ccc(O)cc12 in the molecule hydroxyl with a nitro.,CCOC(=O)c1c(N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)[nH]c2ccc(NO)cc12 +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,CCOC(=O)c1c(N2CCN(c3ccc(Cc4ccccc4)cc3)CC2)[nH]c2ccc(NO)cc12 DelComponent,Please remove a amide from the molecule O=C(CSc1nnnn1CC1CCCO1)NC(c1ccccc1)c1ccc(Cl)cc1.,Clc1ccc(C(Sc2nnnn2CC2CCCO2)c2ccccc2)cc1 LogP,Please optimize the molecule CCCNc1cncc(NCc2cccc(C#N)c2)n1 to have a higher LogP value.,CCCNc1cncc(NCc2ccccc2)n1 MR,Modify the molecule CC(C)(C)S(=O)(=O)NC1CCC(CNc2cccc(S(=O)(=O)NC3CCCCC3)c2)CC1 to decrease its MR value.,CC(C)(C)S(=O)(=O)NC1CCC(CNS(=O)(=O)NC2CCCCC2)CC1 @@ -5043,8 +5043,8 @@ AtomNum,"There is a molecule composed of 15 carbon atoms, 1 oxygen atom, 3 nitro BondNum,"The molecule has 17 single bonds, 4 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",CC(=O)N1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)CC1 FunctionalGroup,There is a molecule composed of and 1 amine group.,CCCNc1nc(-c2cnnn2C)nc(-n2cncn2)n1 AddComponent,Add a aldehyde to the molecule Fc1cc(Br)ccc1CNc1ccn(-c2ccccc2)n1.,O=CCc1ccc(-n2ccc(NCc3ccc(Br)cc3F)n2)cc1 -SubComponent,Substitute a CCN(Cc1ccc(OCC[NH+]2CCCCCC2)cc1)c1cccc(O)c1 in the molecule hydroxyl with a nitrile.,CCN(Cc1ccc(OCC[NH+]2CCCCCC2)cc1)c1cccc(C#N)c1 -DelComponent,Modify the molecule amine by removing a CC(Nc1ccccc1SC(F)F)c1ccncc1.,CC(c1ccncc1)c1ccccc1SC(F)F +SubComponent,Substitute a hydroxyl in the molecule with a nitrile.,CCN(Cc1ccc(OCC[NH+]2CCCCCC2)cc1)c1cccc(C#N)c1 +DelComponent,Modify the molecule CC(Nc1ccccc1SC(F)F)c1ccncc1 by removing a amine.,CC(c1ccncc1)c1ccccc1SC(F)F LogP,Optimize the molecule CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)Nc2cnsc2)cc1OC to have a higher LogP value.,CC[NH+](CC)CCNC(=O)c1cc(-c2ccccc2)c(NC(=O)Nc2cnsc2)cc1OC MR,Please optimize the molecule CNC(=O)c1ccc(CN(C)C(=O)c2ccc3c(c2)CC(C)N3S(C)(=O)=O)cc1 to have a lower MR value.,CNC(=O)CN(C)C(=O)c1ccc2c(c1)CC(C)N2S(C)(=O)=O QED,Optimize the molecule CC1=NC(OCC(F)(F)F)CC=C1C[NH3+] to have a lower QED value.,[NH3+]CC1=CCC(OCC(F)(F)F)N=C1CO @@ -5052,8 +5052,8 @@ AtomNum,"The molecule is composed of 19 carbon atoms, 3 oxygen atoms, 1 nitrogen BondNum,"The molecule contains 6 single bonds, 4 rotatable bonds, and 17 aromatic bonds.",Fc1ccc(-c2noc(COc3cccc(I)c3)n2)cc1 FunctionalGroup,"Please generate a molecule composed of 1 amide group, 2 thioether groups, and 1 sulfide group.",C=CC(=O)NCC1CCCCS1 AddComponent,Modify the molecule Cc1ccc2c(c1)N(C)C(=O)C=C(c1ccccc1)N2 by adding a hydroxyl.,Cc1ccc2c(c1)N(C)C(=O)C=C(c1ccc(O)cc1)N2 -SubComponent,Substitute a CCc1c(C)[nH]c2c(Cl)cc(Nc3c[nH+]ccc3N)cc12 in the molecule halo with a aldehyde.,CC(=O)c1cc(Nc2c[nH+]ccc2N)cc2c(CC)c(C)[nH]c12 -DelComponent,Modify the molecule benzene ring by removing a CCNC(=[NH+]CCNC(=O)c1cccc(OC)c1)N1CCC2(CCCC2)C1.,CCNC(=[NH+]CCNC(=O)OC)N1CCC2(CCCC2)C1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cc(Nc2c[nH+]ccc2N)cc2c(CC)c(C)[nH]c12 +DelComponent,Modify the molecule CCNC(=[NH+]CCNC(=O)c1cccc(OC)c1)N1CCC2(CCCC2)C1 by removing a benzene ring.,CCNC(=[NH+]CCNC(=O)OC)N1CCC2(CCCC2)C1 LogP,Please modify the molecule N#CC1CNCCN1Cc1nnnn1C1CC1 to decrease its LogP value.,OC1CNCCN1Cc1nnnn1C1CC1 MR,Please optimize the molecule CN1CC[NH+](C2=C(Cl)C(=O)N(c3ccccc3Sc3ccccc3)C2=O)CC1 to have a higher MR value.,CN1CC[NH+](C2=C(Cl)C(=O)N(c3ccccc3Sc3ccccc3)C2=O)C(O)C1 QED,Modify the molecule CCOP(=O)(CN=C(Cl)C(=O)C(C)(C)C)OCC to have a lower QED value.,CCOP(=O)(CN=C(NO)C(=O)C(C)(C)C)OCC @@ -5061,8 +5061,8 @@ AtomNum,"There is a molecule consisting of 14 carbon atoms, and 4 nitrogen atoms BondNum,"Please generate a molecule with 23 single bonds, 3 double bonds, and 2 rotatable bonds.",CC[NH+]1CCC(NC(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)CC1 FunctionalGroup,The molecule has and 1 benzene ring group.,COc1cccc(-c2ccc[nH]c2=O)c1 AddComponent,Please add a benzene ring to the molecule CNC(=O)Nc1c(CC=C(C)CCC(=O)OCC[NH+]2CCSC2)c(OC)c(C)c2c1C(=O)OC2.,CNC(=O)Nc1c(CC=C(C)CCC(=O)OCC[NH+]2CCSC2)c(OCc2ccccc2)c(C)c2c1C(=O)OC2 -SubComponent,Modify the molecule halo by substituting a O=C(C1CCN(c2cnn(Cc3ccccc3)c(=O)c2Cl)CC1)N1CCCCC1 with a thiol.,O=C(C1CCN(c2cnn(Cc3ccccc3)c(=O)c2S)CC1)N1CCCCC1 -DelComponent,Remove a CSc1ccc(NC(=O)C2(C(C)C)CC[NH2+]C2)cc1 from the molecule benzene ring.,CSNC(=O)C1(C(C)C)CC[NH2+]C1 +SubComponent,Modify the molecule O=C(C1CCN(c2cnn(Cc3ccccc3)c(=O)c2Cl)CC1)N1CCCCC1 by substituting a halo with a thiol.,O=C(C1CCN(c2cnn(Cc3ccccc3)c(=O)c2S)CC1)N1CCCCC1 +DelComponent,Remove a benzene ring from the molecule CSc1ccc(NC(=O)C2(C(C)C)CC[NH2+]C2)cc1.,CSNC(=O)C1(C(C)C)CC[NH2+]C1 LogP,Modify the molecule CC(C)(C)C(=O)Oc1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2F)c2c1C1c3ccccc3C2(COc2ccccc2)c2ccccc21 to decrease its LogP value.,CC(C)(C)C(=O)Oc1ccc(OC(=O)c2c(F)c(F)c(F)c(F)c2C(=O)[OH])c2c1C1c3ccccc3C2(COc2ccccc2)c2ccccc21 MR,Modify the molecule Nc1ccccc1-c1cc(NC2CC[NH+](Cc3ccccc3O)CC2)n2ncc(Br)c2n1 to have a higher MR value.,CC(=O)c1ccccc1C[NH+]1CCC(Nc2cc(-c3ccccc3N)nc3c(Br)cnn23)CC1 QED,Optimize the molecule O=C(NCC1CCCC1CO)c1cc(Cl)ccc1Cl to have a lower QED value.,CC(=O)c1ccc(Cl)c(C(=O)NCC2CCCC2CO)c1 @@ -5070,7 +5070,7 @@ AtomNum,"The molecule is composed of 16 carbon atoms, 4 nitrogen atoms, and 1 fl BondNum,"There is a molecule with 8 single bonds, 1 rotatable bond, and 6 aromatic bonds.",CC1(C)OCC(c2ccncc2)O1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 3 halo groups, and 1 sulfone group.",CCN(CC1CCCC1)c1nc(C)c(C)cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C)cc(C(F)(F)F)c1 AddComponent,Add a benzene ring to the molecule CCC1CCCCC1n1cc(CCBr)nn1.,CCC1CCCCC1(c1ccccc1)n1cc(CCBr)nn1 -SubComponent,Modify the molecule halo by substituting a CCOC(=O)C(C(=O)OCC)c1cccc(F)c1-c1ncccn1 with a aldehyde.,CC(=O)c1cccc(C(C(=O)OCC)C(=O)OCC)c1-c1ncccn1 +SubComponent,Modify the molecule CCOC(=O)C(C(=O)OCC)c1cccc(F)c1-c1ncccn1 by substituting a halo with a aldehyde.,CC(=O)c1cccc(C(C(=O)OCC)C(=O)OCC)c1-c1ncccn1 DelComponent,Please remove a benzene ring from the molecule C=C1CCC(OCCCCOc2ccc(OCCCCCCOC)cc2)CC1.,C=C1CCC(OCCCCOOCCCCCCOC)CC1 LogP,Modify the molecule Brc1cccc2c1NCCC1(CC1)N2 to have a lower LogP value.,N#Cc1cccc2c1NCCC1(CC1)N2 MR,Please modify the molecule Cc1ccc2nc(COC(=O)c3ccccc3Sc3ccccc3C#N)cc(=O)n2c1 to decrease its MR value.,Cc1ccc2nc(COC(=O)c3ccccc3Sc3ccccc3)cc(=O)n2c1 @@ -5116,7 +5116,7 @@ BondNum,"There is a molecule consisting of 8 single bonds, 1 double bond, 4 rota FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 1 halo group.",CCC([NH3+])Cc1ccc(N(CC)c2ccc(F)cc2)nc1 AddComponent,Add a benzene ring to the molecule COc1ccc(CC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.,COc1ccc(CC(=O)Nc2c(-c3ccccc3)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 SubComponent,Please substitute a halo in the molecule CC(C(=O)N1CCC(C#N)CC1)n1cc(Cl)cn1 with a nitrile.,CC(C(=O)N1CCC(C#N)CC1)n1cc(C#N)cn1 -DelComponent,Modify the molecule halo by removing a O=C([O-])Cc1c[nH]c(C(F)F)c([N+](=O)[O-])c1=O.,O=C([O-])Cc1c[nH]c(CF)c([N+](=O)[O-])c1=O +DelComponent,Modify the molecule O=C([O-])Cc1c[nH]c(C(F)F)c([N+](=O)[O-])c1=O by removing a halo.,O=C([O-])Cc1c[nH]c(CF)c([N+](=O)[O-])c1=O LogP,Please optimize the molecule CCC(=O)N(C(=O)OC(C)(C)C)C1C=CC(n2cnc3c(NC(CC)CC)nc(Cl)nc32)C1 to have a lower LogP value.,CCC(=O)N(C(=O)OC(C)(C)C)C1C=CC(n2cnc3c(NC(CC)CC)nc(NO)nc32)C1 MR,Optimize the molecule C[NH2+]C1CC[NH+](Cc2c(C)cc(C)cc2C)CC1 to have a higher MR value.,C[NH2+]C1(N)CC[NH+](Cc2c(C)cc(C)cc2C)CC1 QED,Optimize the molecule CCc1cccc(NC(N)=[NH+]CC2(c3ccc(Br)cc3)CCOCC2)c1 to have a lower QED value.,CCc1cccc(NC(N)=[NH+]CC2(c3ccc(O)cc3)CCOCC2)c1 @@ -5124,8 +5124,8 @@ AtomNum,"The molecule is composed of 15 carbon atoms, 2 nitrogen atoms, and 1 br BondNum,"There is a molecule composed of 11 single bonds, 2 double bonds, 3 rotatable bonds, and 15 aromatic bonds.",CC(=O)c1c[nH]c(C(=O)N2CCCC(c3nc4ccccc4o3)C2)c1 FunctionalGroup,"The molecule has 2 benzene ring groups, 2 ester groups, and 1 amine group.",CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C#CC[NH+](C)Cc4cccc(CC(=O)OC)c4)c(C(=O)OC)c3)c2n1 AddComponent,Add a hydroxyl to the molecule OCCCCOc1cncc(Cl)c1.,OCCCCOc1cnc(O)c(Cl)c1 -SubComponent,Modify the molecule hydroxyl by substituting a CCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc2ccccc2c1O with a nitrile.,CCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc2ccccc2c1C#N -DelComponent,Please remove a CCOC(=O)CC(C(=O)OCC)[P+](CP(CP(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 from the molecule benzene ring.,CCOC(=O)CC(C(=O)OCC)[P+](CP(CPc1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 +SubComponent,Modify the molecule CCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc2ccccc2c1O by substituting a hydroxyl with a nitrile.,CCCCCCCCCCCCCCCCCCCCNC(=O)c1ccc2ccccc2c1C#N +DelComponent,Please remove a benzene ring from the molecule CCOC(=O)CC(C(=O)OCC)[P+](CP(CP(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.,CCOC(=O)CC(C(=O)OCC)[P+](CP(CPc1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 LogP,Please modify the molecule CC[NH2+]C(Cc1cn2ccsc2[nH+]1)c1ccoc1C to decrease its LogP value.,CC[NH2+]C(Cc1cn2c(C(=O)O)csc2[nH+]1)c1ccoc1C MR,Please optimize the molecule CCc1cccc(C)c1NC(=O)CC[NH2+]C(C)C to have a lower MR value.,CCc1cccc(C)c1C[NH2+]C(C)C QED,Modify the molecule COc1ccc(S(=O)(=O)N2CCCC(Oc3ccc(N(C)C)nn3)C2)cc1 to have a higher QED value.,COS(=O)(=O)N1CCCC(Oc2ccc(N(C)C)nn2)C1 @@ -5134,7 +5134,7 @@ BondNum,"There is a molecule with 8 single bonds, 5 rotatable bonds, and 21 arom FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amide group, 1 amine group, and 1 halo group.",Cc1ccnc(N2CCC(C(=O)NC3CC(c4cccc(F)c4)[NH2+]N3)CC2)n1 AddComponent,Please add a benzene ring to the molecule CCc1cc(CC[NH+](C)CCC(C)[NH3+])ccc1OC.,CCc1cc(CC[NH+](C)CCC([NH3+])Cc2ccccc2)ccc1OC SubComponent,Substitute a halo in the molecule Cc1ccccc1C(=O)Nc1cccc(-c2cccc(-c3ccc(F)cc3)n2)c1 with a thiol.,Cc1ccccc1C(=O)Nc1cccc(-c2cccc(-c3ccc(S)cc3)n2)c1 -DelComponent,Please remove a CCNC(NCC)=[NH+]Cc1cc(Cl)c2c(c1)OCCO2 from the molecule amine.,CCNC(CC)=[NH+]Cc1cc(Cl)c2c(c1)OCCO2 +DelComponent,Please remove a amine from the molecule CCNC(NCC)=[NH+]Cc1cc(Cl)c2c(c1)OCCO2.,CCNC(CC)=[NH+]Cc1cc(Cl)c2c(c1)OCCO2 LogP,Modify the molecule CCCCN(C)c1nccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)C[NH2+]Cc3cccc(CC)c3)cc12 to decrease its LogP value.,CCCCN(C)c1nccc2ccc(C(=O)NC(Cc3cc(F)cc(F)c3)C(O)C[NH2+]Cc3cccc(CC)c3O)cc12 MR,Please optimize the molecule COC(=O)c1cccc(C(=O)Nc2nc3ccc(Cl)cn3n2)c1 to have a lower MR value.,COC(=O)c1cccc(C(=O)Nc2nc3ccc(C#N)cn3n2)c1 QED,Optimize the molecule CCOc1c(Cl)cc(C=CC(=O)NCc2cccc(NC(=O)C3CCCC3)c2)cc1OC to have a lower QED value.,CCOc1c(S)cc(C=CC(=O)NCc2cccc(NC(=O)C3CCCC3)c2)cc1OC @@ -5142,7 +5142,7 @@ AtomNum,"There is a molecule composed of 13 carbon atoms, and 2 oxygen atoms.",C BondNum,"Please generate a molecule composed of 14 single bonds, 1 triple bond, 7 rotatable bonds, and 18 aromatic bonds.",CCCCCc1ccc(-c2ccc(C#Cc3ccc(CCC)c(F)c3F)cc2)c(F)c1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 halo group, and 2 nitrile groups.",CCCCCC(C#N)(C#N)Cc1ccc(F)cc1 AddComponent,Please add a amine to the molecule CCC1COC(CCC2CCC(c3ccc(CCc4ccc(OCC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1.,CCC1COC(CCC2(N)CCC(c3ccc(CCc4ccc(OCC(F)(F)F)c(F)c4)c(F)c3)CC2)OC1 -SubComponent,Substitute a Oc1cncc2c1CCCO2 in the molecule hydroxyl with a nitrile.,N#Cc1cncc2c1CCCO2 +SubComponent,Substitute a hydroxyl in the molecule with a nitrile.,N#Cc1cncc2c1CCCO2 DelComponent,Modify the molecule CCOC(=O)C1CCC[NH+](CCOC(c2ccc(O)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C1 by removing a benzene ring.,CCOC(=O)C1CCC[NH+](CCOC(OC)(c2ccc(O)cc2)c2ccc(OC)cc2)C1 LogP,Modify the molecule COCC([NH3+])CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4cc(F)c(C5CCCC(CC[NH+]=C(C)N)[NH2+]5)c(F)c4)c(=O)nc3[nH]2)c1 to decrease its LogP value.,COCC([NH3+])CCCc1cc(OC(F)(F)C#N)c(F)c(-c2cc3cn(-c4cc(F)c(C5CCCC(CC[NH+]=C(C)N)[NH2+]5)c(F)c4)c(=O)nc3[nH]2)c1 MR,Optimize the molecule O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 to have a higher MR value.,O=CCc1ccc(C(CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 @@ -5152,7 +5152,7 @@ BondNum,"There is a molecule consisting of 9 single bonds, 2 double bonds, 1 rot FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, and 1 amide group.",CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2)cc1 AddComponent,Modify the molecule O=C(Cc1coc2cc3c(cc12)CCC3)OCC(=O)N1CCCC1c1ccc2c(c1)OCCO2 by adding a benzene ring.,O=C(Cc1coc2cc3c(cc12)CCC3)OCC(=O)N1C(c2ccccc2)CCC1c1ccc2c(c1)OCCO2 SubComponent,Substitute a halo in the molecule O=C(CCCN1C(=O)CNC1=O)OCc1ccc(Cl)c(Cl)c1 with a aldehyde.,CC(=O)c1ccc(COC(=O)CCCN2C(=O)CNC2=O)cc1Cl -DelComponent,Modify the molecule amine by removing a COc1cc2nc(NCc3cccnc3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC.,COc1cc2nc(Cc3cccnc3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC +DelComponent,Modify the molecule COc1cc2nc(NCc3cccnc3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC by removing a amine.,COc1cc2nc(Cc3cccnc3)nc(Nc3ccc(N4CCOCC4)cc3)c2cc1OC LogP,Optimize the molecule COCC[NH2+]CCNC(=O)c1cc(C(F)(F)F)ccc1F to have a lower LogP value.,CC(=O)C(F)(F)c1ccc(F)c(C(=O)NCC[NH2+]CCOC)c1 MR,Modify the molecule CNc1ncnc2c(C3OC(CO)C(O)C3(C)O)coc12 to increase its MR value.,CNc1ncnc2c(C3OC(CC#N)C(O)C3(C)O)coc12 QED,Please modify the molecule O=S(=O)(Oc1c[nH]c2cc(Cl)c(Br)cc12)Oc1c[nH]c2cc(Cl)c(Br)cc12 to increase its QED value.,O=S(=O)(Oc1c[nH]c2cc(Cl)ccc12)Oc1c[nH]c2cc(Cl)c(Br)cc12 @@ -5170,7 +5170,7 @@ BondNum,"There is a molecule consisting of 20 single bonds, 1 double bond, 1 tri FunctionalGroup,"Please generate a molecule composed of 2 amine groups, and 1 sulfone group.",CCCS(=O)(=O)O[NH+]=C(N)c1cccnc1 AddComponent,Modify the molecule COc1cccc(N2CCOC2c2ccn(-c3ccc(F)cc3)c2)c1 by adding a hydroxyl.,COc1ccc(O)c(N2CCOC2c2ccn(-c3ccc(F)cc3)c2)c1 SubComponent,Substitute a hydroxyl in the molecule CC(O)c1nccn1Cc1nc2ccccc2[nH]1 with a aldehyde.,CC(=O)C(C)c1nccn1Cc1nc2ccccc2[nH]1 -DelComponent,Modify the molecule halo by removing a C=C(C)C(=O)OCCCC1(CCCOC(=O)C(=C)C)c2cc(-c3ccc4ccc5cc(C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(CC(F)(F)C(F)(F)F)cc6ccc3c4c56)cc21.,C=C(C)C(=O)OCCCC1(CCCOC(=O)C(=C)C)c2cc(-c3ccc4ccc5cc(C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(CC(F)C(F)(F)F)cc6ccc3c4c56)cc21 +DelComponent,Modify the molecule C=C(C)C(=O)OCCCC1(CCCOC(=O)C(=C)C)c2cc(-c3ccc4ccc5cc(C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(CC(F)(F)C(F)(F)F)cc6ccc3c4c56)cc21 by removing a halo.,C=C(C)C(=O)OCCCC1(CCCOC(=O)C(=C)C)c2cc(-c3ccc4ccc5cc(C)cc6ccc3c4c56)ccc2-c2ccc(-c3ccc4ccc5cc(CC(F)C(F)(F)F)cc6ccc3c4c56)cc21 LogP,Modify the molecule CC1CC(C(=O)[O-])CN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)C1 to decrease its LogP value.,CC1CC(C(=O)[O-])CN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2O)C1 MR,Modify the molecule O=C1COC(COc2ccc(I)c3cccnc23)CN1c1ccc(O)cc1 to have a higher MR value.,CC(=O)c1ccc(N2CC(COc3ccc(I)c4cccnc34)OCC2=O)cc1 QED,Modify the molecule O=C(O[Hg]Cc1cc[n+](-c2ccccc2)c2ccccc12)C(F)(F)F to increase its QED value.,O=C(O[Hg]Cc1cc[n+]c2ccccc12)C(F)(F)F @@ -5187,7 +5187,7 @@ AtomNum,"The molecule consists of 10 carbon atoms, 2 nitrogen atoms, and 1 sulfu BondNum,"The molecule has 19 single bonds, 1 double bond, 4 rotatable bonds, and 12 aromatic bonds.",C[NH+]=C(NCC1CCOc2ccccc21)N1CCN(c2cccc(OC)c2)CC1 FunctionalGroup,"There is a molecule with 2 benzene ring groups, 2 amide groups, 1 halo group, and 1 sulfide group.",CCCNC(=O)CN1C(=O)SC(=Cc2ccc(OCc3cccc(F)c3)cc2)C1=O AddComponent,Please add a hydroxyl to the molecule Cc1ccnc(S(=O)(=O)NC(=O)CC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)c1.,Cc1ccnc(S(=O)(=O)NC(=O)CC2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3O)c3cc(NC(=O)OC(C)(C)C)ccc3O2)c1 -SubComponent,Please substitute a CC(C)c1cc(-c2onc(C(N)=[NH2+])c2-c2ccc3c(c2)CC[NH+](C)C3)c(O)cc1O in the molecule hydroxyl with a aldehyde.,CC(=O)c1cc(O)c(C(C)C)cc1-c1onc(C(N)=[NH2+])c1-c1ccc2c(c1)CC[NH+](C)C2 +SubComponent,Please substitute a hydroxyl in the molecule CC(C)c1cc(-c2onc(C(N)=[NH2+])c2-c2ccc3c(c2)CC[NH+](C)C3)c(O)cc1O with a aldehyde.,CC(=O)c1cc(O)c(C(C)C)cc1-c1onc(C(N)=[NH2+])c1-c1ccc2c(c1)CC[NH+](C)C2 DelComponent,Please remove a benzene ring from the molecule CN(c1ccc(CCC2CC2)cc1)c1ccc2c(c1)CC[NH2+]C2CNc1cnccc1C(=O)[O-].,CN(CCC1CC1)c1ccc2c(c1)CC[NH2+]C2CNc1cnccc1C(=O)[O-] LogP,Optimize the molecule CC(C)c1n[nH]nc1C(O)C(C)[NH3+] to have a higher LogP value.,CC(Cc1ccccc1)c1n[nH]nc1C(O)C(C)[NH3+] MR,Please optimize the molecule CCCCOCCOCC(=O)c1cc(Cl)ccc1Cl to have a lower MR value.,CCCCOCCOCC(=O)c1cccc(Cl)c1 @@ -5197,7 +5197,7 @@ BondNum,"There is a molecule composed of 9 single bonds, 4 rotatable bonds, and FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 2 amine groups, and 4 halo groups.",NC(=[NH2+])c1ccc(Oc2cc(Cl)cc(Cl)c2)c(F)c1Br AddComponent,Please add a hydroxyl to the molecule CS(=O)(=O)CCCOc1cccc(C(=O)B=N)c1.,CS(=O)(=O)CCCOc1cc(O)cc(C(=O)B=N)c1 SubComponent,Please substitute a halo in the molecule COc1cc(SCC2CCCC2)c(F)cc1N with a carboxyl.,COc1cc(SCC2CCCC2)c(C(=O)[OH])cc1N -DelComponent,Modify the molecule halo by removing a COCCN1CCCC2(CCN(C(=O)c3ccc(Cl)s3)C2)C1=O.,COCCN1CCCC2(CCN(C(=O)c3cccs3)C2)C1=O +DelComponent,Modify the molecule COCCN1CCCC2(CCN(C(=O)c3ccc(Cl)s3)C2)C1=O by removing a halo.,COCCN1CCCC2(CCN(C(=O)c3cccs3)C2)C1=O LogP,Please optimize the molecule CC(C)(C)c1ccccc1C(=O)NC1CC(C(=O)[O-])C1 to have a higher LogP value.,CC(C)(C)c1(C2CC(C(=O)[O-])C2)cccc-1 MR,Modify the molecule CCc1nn2cc(-c3cccc(Cl)c3Cl)[nH+]c2s1 to have a lower MR value.,CCc1nn2cc(-c3cccc(Cl)c3)[nH+]c2s1 QED,Optimize the molecule COc1ccc2c(c(C)c(C)n2C)c1F to have a higher QED value.,COc1ccc2c(c(C)c(C)n2CC#N)c1F @@ -5233,7 +5233,7 @@ BondNum,"There is a molecule with 8 single bonds, 1 double bond, 4 rotatable bon FunctionalGroup,"The molecule has 1 benzene ring group, 1 hydroxyl group, 1 amide group, and 1 nitro group.",COc1cc2c(cc1OC)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)C(O)C1CCCN1C2=O AddComponent,Please add a amine to the molecule CCNC(=O)c1cc(NC(=O)C2CCC(F)(F)CC2)nc2ccccc12.,CCNC(=O)c1cc(NC(=O)C2CCC(F)(F)CC2N)nc2ccccc12 SubComponent,Please substitute a hydroxyl in the molecule CCOCC(=O)NC(CCO)COC with a nitrile.,CCOCC(=O)NC(CCC#N)COC -DelComponent,Please remove a CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 from the molecule hydroxyl.,CCC(C)CNC(=O)CCC(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 +DelComponent,Please remove a hydroxyl from the molecule CCC(C)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12.,CCC(C)CNC(=O)CCC(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 LogP,Modify the molecule FC(F)(F)c1cccc(N2CCC(=[NH+]CC=Cc3ccccc3)N2)c1 to have a lower LogP value.,OC(F)(F)c1cccc(N2CCC(=[NH+]CC=Cc3ccccc3)N2)c1 MR,Modify the molecule O=C(C1CC(Cc2ccc(F)cc2)=NO1)N1CC2CC3CC(C2)CC1C3 to increase its MR value.,O=C(C1CC(Cc2ccc(F)cc2)=NO1)N1CC2CC3CC(C2)C(O)C1C3 QED,Please modify the molecule C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(Cl)nc3)cnn12 to increase its QED value.,C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(N2CCS(=O)(=O)CC2)nc2c(-c3cccnc3)cnn12 @@ -5250,7 +5250,7 @@ AtomNum,"Please generate a molecule with 34 carbon atoms, 7 oxygen atoms, 2 nitr BondNum,"The molecule has 10 single bonds, 7 rotatable bonds, and 6 aromatic bonds.",CCCCCN(C)c1cccc(C[NH2+]C)n1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amide group, 3 halo groups, and 1 sulfone group.",O=C(NCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 AddComponent,Modify the molecule CC(=O)N1CCC(NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)(C(=O)Cc2ccc(C=CC(=O)[O-])cc2)CC1 by adding a amine.,NCC(=O)N1CCC(NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)(C(=O)Cc2ccc(C=CC(=O)[O-])cc2)CC1 -SubComponent,Modify the molecule halo by substituting a C[NH+](Cc1cc([O-])c2c(c1C(F)(F)F)CC1CC3C([NH+](C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O)CC1CCCCC1 with a nitro.,C[NH+](Cc1cc([O-])c2c(c1C(F)(F)NO)CC1CC3C([NH+](C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O)CC1CCCCC1 +SubComponent,Modify the molecule C[NH+](Cc1cc([O-])c2c(c1C(F)(F)F)CC1CC3C([NH+](C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O)CC1CCCCC1 by substituting a halo with a nitro.,C[NH+](Cc1cc([O-])c2c(c1C(F)(F)NO)CC1CC3C([NH+](C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O)CC1CCCCC1 DelComponent,Remove a amine from the molecule CCC(CSC)Nc1nc(CCC(=O)OC)cs1.,CCC(CSC)c1nc(CCC(=O)OC)cs1 LogP,Please modify the molecule Nc1ccc(Br)c(Br)c1Cc1c(N)ccc(Br)c1Br to decrease its LogP value.,Nc1ccc(Br)c(Br)c1Cc1c(N)ccc(NO)c1Br MR,Modify the molecule CCC(C)N(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)NC(C)(C)C to have a lower MR value.,CCC(C)N(CC(=O)N1CCN(c2ccc(OC)nn2)CC1)C(=O)NC(C)(C)C @@ -5259,7 +5259,7 @@ AtomNum,"There is a molecule with 15 carbon atoms, 3 oxygen atoms, and 1 nitroge BondNum,"Please generate a molecule consisting 11 single bonds, 8 rotatable bonds, and 17 aromatic bonds.",Cc1ccc(C)c(OCCSc2nnc(COc3ccc(Cl)cc3)o2)c1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 hydroxyl group, 1 halo group, and 1 nitrile group.",N#CCc1cc(CF)ccc1O AddComponent,Modify the molecule COc1ccc(C)cc1C[NH2+]C1CCOC1C1CC1 by adding a carboxyl.,COc1c(C[NH2+]C2CCOC2C2CC2)cc(C)cc1C(=O)O -SubComponent,Please substitute a Cc1cc(C)c[n+](NS(=O)(=O)C(F)(F)F)c1 in the molecule halo with a aldehyde.,CC(=O)C(F)(F)S(=O)(=O)N[n+]1cc(C)cc(C)c1 +SubComponent,Please substitute a halo in the molecule Cc1cc(C)c[n+](NS(=O)(=O)C(F)(F)F)c1 with a aldehyde.,CC(=O)C(F)(F)S(=O)(=O)N[n+]1cc(C)cc(C)c1 DelComponent,Modify the molecule COc1ccc(C(CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3)[NH+](C)C)cc1 by removing a amide.,COc1ccc(C(CNS(=O)(=O)c2ccccc2)[NH+](C)C)cc1 LogP,Modify the molecule CC1(C)c2ccccc2C(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)c2cc3c4ccccc4n(-c4cc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)cc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)c4)c3cc21 to have a higher LogP value.,CC1(C)c2ccccc2C(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2-c2ccccc2)c2cc3c4ccccc4n(-c4cc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)cc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)c4)c3cc21 MR,Please optimize the molecule Cc1ccccc1C(CBr)(CBr)CCS(=O)(=O)C(C)(C)C to have a higher MR value.,Cc1ccc(S)cc1C(CBr)(CBr)CCS(=O)(=O)C(C)(C)C @@ -5268,8 +5268,8 @@ AtomNum,"Please generate a molecule consisting 7 carbon atoms, 2 oxygen atoms, 4 BondNum,"The molecule consists of 12 single bonds, 3 rotatable bonds, and 34 aromatic bonds.",c1ccc(-c2c3ccccc3c(Sc3cccc4c3-c3ccccc3C43CCCCC3)c3ccncc23)cc1 FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 aldehyde group, and 4 halo groups.",Cc1ccc(Cl)cc1Oc1ccc(C=O)cc1C(F)(F)F AddComponent,Please add a carboxyl to the molecule CC1CCC(C2=[NH+]CC(=O)N2)C1.,CC1CCC(C(=O)O)(C2=[NH+]CC(=O)N2)C1 -SubComponent,Substitute a Cc1nc(Cn2nc(C)c(S(=O)(=O)Cl)c2C)sc1C in the molecule halo with a hydroxyl.,Cc1nc(Cn2nc(C)c(S(=O)(=O)O)c2C)sc1C -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(C[NH2+]C(C)(C)C)cc1OCCOCCO.,COC([NH2+]C(C)(C)C)OCCOCCO +SubComponent,Substitute a halo in the molecule with a hydroxyl.,Cc1nc(Cn2nc(C)c(S(=O)(=O)O)c2C)sc1C +DelComponent,Modify the molecule COc1ccc(C[NH2+]C(C)(C)C)cc1OCCOCCO by removing a benzene ring.,COC([NH2+]C(C)(C)C)OCCOCCO LogP,Please optimize the molecule CC(C)[Si](Oc1cc(C(=O)[O-])c(F)cc1F)(C(C)C)C(C)C to have a lower LogP value.,CC(C)[Si](Oc1cc(C(=O)[O-])c(O)cc1F)(C(C)C)C(C)C MR,Modify the molecule O=C(Cc1ccc(F)cc1)N1CCC(NC(=O)N2CCOCC2)CC1 to increase its MR value.,O=C(Cc1ccc(F)cc1-c1ccccc1)N1CCC(NC(=O)N2CCOCC2)CC1 QED,Modify the molecule O=C([O-])c1ccc(S(=O)(=O)NCCC2CCC2)s1 to decrease its QED value.,O=C([O-])c1ccc(S(=O)(=O)CCC2CCC2)s1 @@ -5278,7 +5278,7 @@ BondNum,"There is a molecule with 18 single bonds, 3 double bonds, 10 rotatable FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 amine group.",Nc1c(-c2ccc(NC(=O)NC3CCC3)cc2)n(C2CCC2)c2cc(OC3COCOC3)ccc12 AddComponent,Modify the molecule CCNC(NCCC(C)C)=[NH+]Cc1ccc(N2CCSCC2)cc1 by adding a aldehyde.,CCNC(NCCC(C)C)=[NH+]Cc1ccc(N2CCSCC2CC=O)cc1 SubComponent,Modify the molecule CNc1ccc(Cl)c(C[NH+]2CCCC(C)(O)CC2)n1 by substituting a hydroxyl with a thiol.,CNc1ccc(Cl)c(C[NH+]2CCCC(C)(S)CC2)n1 -DelComponent,Remove a BCN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)SC from the molecule amide.,BCCCCCC(=O)C(C)(C)C(=O)SC +DelComponent,Remove a amide from the molecule BCN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)SC.,BCCCCCC(=O)C(C)(C)C(=O)SC LogP,Please optimize the molecule COc1ccc(OC(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 to have a higher LogP value.,COc1ccc(OC2CN(S(=O)(=O)c3ccc(C)cc3C)CC2C)cc1 MR,Optimize the molecule CN(C)C(=O)C1(c2ccc(Cl)c(Cl)c2)CCCCC1 to have a higher MR value.,CN(C)C(=O)C1(c2ccc(S)c(Cl)c2)CCCCC1 QED,Modify the molecule O=C(Cc1ccc(Br)o1)C1CSCC[NH2+]1 to decrease its QED value.,O=C([OH])c1ccc(CC(=O)C2CSCC[NH2+]2)o1 @@ -5286,8 +5286,8 @@ AtomNum,"The molecule consists of 17 carbon atoms, and 2 nitrogen atoms.",C[NH+] BondNum,"There is a molecule consisting of 9 single bonds, 1 double bond, 3 rotatable bonds, and 11 aromatic bonds.",COC(=O)c1cc(C(C)C)n(-c2ccc(Cl)c(Cl)c2)n1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 ester group, 1 amide group, and 1 sulfone group.",COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CS(=O)(=O)c1ccccn1 AddComponent,Modify the molecule CCC(C)C(=O)Nc1cc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)N4CCC(C)CC4)c3C)CC2)ccc1OC by adding a aldehyde.,COc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)N4CCC(C)CC4)c3C)CC2)cc1NC(=O)C(C)CCCC=O -SubComponent,Modify the molecule halo by substituting a O=C(Cl)c1cccc([N+](=O)[O-])c1Cc1ccccc1 with a carboxyl.,O=C([OH])C(=O)c1cccc([N+](=O)[O-])c1Cc1ccccc1 -DelComponent,Modify the molecule amide by removing a NC(=O)CC([NH3+])C(=O)NCC(=O)NC(CO)C(=O)[O-].,NC(=O)C([NH3+])CC(=O)NC(CO)C(=O)[O-] +SubComponent,Modify the molecule O=C(Cl)c1cccc([N+](=O)[O-])c1Cc1ccccc1 by substituting a halo with a carboxyl.,O=C([OH])C(=O)c1cccc([N+](=O)[O-])c1Cc1ccccc1 +DelComponent,Modify the molecule NC(=O)CC([NH3+])C(=O)NCC(=O)NC(CO)C(=O)[O-] by removing a amide.,NC(=O)C([NH3+])CC(=O)NC(CO)C(=O)[O-] LogP,Please modify the molecule Cc1cccc(C(=O)Nc2cccc3c2CC[NH2+]C3)c1I to decrease its LogP value.,Cc1ccc-c1(I)-c1cccc2c1CC[NH2+]C2 MR,Modify the molecule CCCSc1nnc(NC(=O)C2Cc3cc(Cl)ccc3C(=O)O2)s1 to increase its MR value.,CCCSc1nnc(NC(=O)C2Cc3cc(S)ccc3C(=O)O2)s1 QED,Optimize the molecule Clc1cc(Sc2nc3ccccc3[nH]2)ccn1 to have a lower QED value.,Clc1nccc(Sc2nc3ccccc3[nH]2)c1-c1ccccc1 @@ -5295,8 +5295,8 @@ AtomNum,"There is a molecule consisting of 21 carbon atoms, 7 oxygen atoms, 3 ni BondNum,"The molecule contains 15 single bonds, 1 triple bond, and 7 rotatable bonds.",C#CC(CC)N(CCOC)CC1CCC[NH2+]1 FunctionalGroup,"There is a molecule composed of 1 amine group, and 1 nitrile group.",CC(C)N(CCC#N)c1ccc(N)c2cccnc12 AddComponent,Please add a thiol to the molecule O=C([O-])CSC1CC2CC1C1C(=O)NC(=O)C21.,O=C([O-])CSC1(S)CC2CC1C1C(=O)NC(=O)C21 -SubComponent,Modify the molecule halo by substituting a CCCC(C(=O)Cl)=C(SC)SC with a carboxyl.,CCCC(C(=O)C(=O)[OH])=C(SC)SC -DelComponent,Modify the molecule amine by removing a C1=CC2(Cc3ccccc3N2)Oc2c1ccc1ccccc21.,C1=CC2(Cc3ccccc32)Oc2c1ccc1ccccc21 +SubComponent,Modify the molecule CCCC(C(=O)Cl)=C(SC)SC by substituting a halo with a carboxyl.,CCCC(C(=O)C(=O)[OH])=C(SC)SC +DelComponent,Modify the molecule C1=CC2(Cc3ccccc3N2)Oc2c1ccc1ccccc21 by removing a amine.,C1=CC2(Cc3ccccc32)Oc2c1ccc1ccccc21 LogP,Please modify the molecule O=C1C(=O)N(c2cccc3ccccc23)C(c2ccc(O)c(Cl)c2)C1=C([O-])c1ccc(Cl)c(Cl)c1 to increase its LogP value.,O=C1C(=O)N(c2cccc3cccc(-c4ccccc4)c23)C(c2ccc(O)c(Cl)c2)C1=C([O-])c1ccc(Cl)c(Cl)c1 MR,Modify the molecule CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(Oc2ccccc2)c1O to increase its MR value.,CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(Oc2ccccc2)c1C#N QED,Please optimize the molecule COCC(O)CN(C)S(=O)(=O)CCC(C)(C)C to have a lower QED value.,COCCCN(C)S(=O)(=O)CCC(C)(C)C @@ -5304,7 +5304,7 @@ AtomNum,"The molecule contains 17 carbon atoms, 3 oxygen atoms, 3 nitrogen atoms BondNum,"There is a molecule composed of 9 single bonds, 3 double bonds, 6 rotatable bonds, and 21 aromatic bonds.",C[N+](C)(CCC(N)=O)c1cccc2cnn(S(=O)(=O)c3cccc4ccccc34)c12 FunctionalGroup,"The molecule has 1 hydroxyl group, and 1 amide group.",COc1ccc2c3c1OC1c4[nH]c(C(=O)N5CCC(CCO)CC5)c(C)c4CC4C(C2)[NH+](C)CCC314 AddComponent,Please add a hydroxyl to the molecule CCC(C)Nc1c(C2C(F)=CC=CC2(F)c2ccc(F)cc2)c(Cl)[nH+]c2nccnc12.,CCC(C)Nc1c(C2C(F)=CC=CC2(F)c2ccc(F)cc2)c(Cl)[nH+]c2ncc(O)nc12 -SubComponent,Substitute a CC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4-c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1 in the molecule hydroxyl with a carboxyl.,CC12CCC(C(=O)[OH])CC13C=CC1(C(C(=O)c4ccccc4-c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1 +SubComponent,Substitute a hydroxyl in the molecule with a carboxyl.,CC12CCC(C(=O)[OH])CC13C=CC1(C(C(=O)c4ccccc4-c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1 DelComponent,Please remove a benzene ring from the molecule CC=Cc1ccc(N(c2cc(-c3cccc4sc5c6ccccc6ccc5c34)cc3ccccc23)c2cc3ccccc3c3c2sc2c4ccccc4c4ccccc4c23)cc1.,CC=CN(c1cc(-c2cccc3sc4c5ccccc5ccc4c23)cc2ccccc12)c1cc2ccccc2c2c1sc1c3ccccc3c3ccccc3c12 LogP,Modify the molecule O=C(CC[NH2+]CCC1=CCCCC1)NCCc1c[nH]c2ccccc12 to have a higher LogP value.,C1=C(CC[NH2+]CCCc2c[nH]c3ccccc23)CCCC1 MR,Please optimize the molecule Cc1noc(-c2ccc(C(=O)N3CCCN(C(=O)Cc4ccccn4)CC3)cc2)n1 to have a higher MR value.,Cc1noc(-c2ccc(C(=O)N3CCCN(C(=O)C(S)c4ccccn4)CC3)cc2)n1 @@ -5322,8 +5322,8 @@ AtomNum,"There is a molecule with 19 carbon atoms, 3 oxygen atoms, 2 nitrogen at BondNum,"Please generate a molecule with 15 single bonds, 2 double bonds, 6 rotatable bonds, and 21 aromatic bonds.",C=[N+](c1ccc2[nH]c(C(=O)c3cnn(-c4ccc(OC)cc4C)c3N)cc2c1)N1CCOCC1 FunctionalGroup,"Please generate a molecule with 1 amine group, and 1 nitrile group.",CCC(C)[NH+](C)CCNc1cnc(C#N)cn1 AddComponent,Add a benzene ring to the molecule CC(=O)NC(CCSCc1ccc(Br)cc1)C(=O)[O-].,CC(=O)NC(CCSCc1ccc(Br)cc1-c1ccccc1)C(=O)[O-] -SubComponent,Modify the molecule hydroxyl by substituting a CCc1c2c(nc3ccc(OC(=O)OCCSC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC with a aldehyde.,CC(=O)C1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)OCCSC)cc1c2CC -DelComponent,Modify the molecule benzene ring by removing a Cc1cccc(C(=O)Nc2ccc(F)c(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)Nc5cccc(F)c5)ccc4C)CC3)c2)c1.,CC(=O)Nc1ccc(F)c(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)Nc4cccc(F)c4)ccc3C)CC2)c1 +SubComponent,Modify the molecule CCc1c2c(nc3ccc(OC(=O)OCCSC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC by substituting a hydroxyl with a aldehyde.,CC(=O)C1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC(=O)OCCSC)cc1c2CC +DelComponent,Modify the molecule Cc1cccc(C(=O)Nc2ccc(F)c(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)Nc5cccc(F)c5)ccc4C)CC3)c2)c1 by removing a benzene ring.,CC(=O)Nc1ccc(F)c(NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)Nc4cccc(F)c4)ccc3C)CC2)c1 LogP,Please optimize the molecule Cc1ncn(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)n1 to have a lower LogP value.,CC(=O)c1cnc(N2CCC(NC(=O)c3ccc(-n4cnc(C)n4)cc3Cl)C2)c2onc(N)c12 MR,Modify the molecule CC1COC(CBr)CN1c1ccc(C(C)(C)C)cn1 to have a lower MR value.,CC1CN(c2ccc(C(C)(C)C)cn2)C(C)CO1 QED,Please optimize the molecule Cc1cc(O)c(C2CCCCC2)cc1C12CC3CC(c4cc(C5CCCCC5)c(O)cc4C)(C1)CC(c1cc(C4CCCCC4)c(O)cc1C)(C3)C2 to have a lower QED value.,CC(=O)c1cc(C)c(C23CC4CC(c5cc(C6CCCCC6)c(O)cc5C)(CC(c5cc(C6CCCCC6)c(O)cc5C)(C4)C2)C3)cc1C1CCCCC1 @@ -5332,7 +5332,7 @@ BondNum,"Please generate a molecule consisting 12 single bonds, 5 rotatable bond FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 ketone group, and 2 halo groups.",COCCCC([NH3+])C(=O)c1c(F)ccc(C)c1F AddComponent,Add a aldehyde to the molecule O=C(c1ccc(Cn2cccn2)o1)N1CC(CO)CC(C[NH+]2CCOCC2)C1.,O=CCc1cc(C(=O)N2CC(CO)CC(C[NH+]3CCOCC3)C2)oc1Cn1cccn1 SubComponent,Modify the molecule NNc1ccc(C(=O)N2CCCC2CO)nc1 by substituting a hydroxyl with a nitrile.,N#CCC1CCCN1C(=O)c1ccc(NN)cn1 -DelComponent,Modify the molecule amide by removing a Cc1cc(C)c(NC(=O)Cc2c(C)n(C)c3ccccc23)c(Cl)c1.,Cc1cc(C)c(-c2c(C)n(C)c3ccccc23)c(Cl)c1 +DelComponent,Modify the molecule Cc1cc(C)c(NC(=O)Cc2c(C)n(C)c3ccccc23)c(Cl)c1 by removing a amide.,Cc1cc(C)c(-c2c(C)n(C)c3ccccc23)c(Cl)c1 LogP,Please modify the molecule Fc1ccc(CN2CC[NH+](C3C=CCCC3)CC2)c(Cl)c1 to decrease its LogP value.,Clc1ccccc1CN1CC[NH+](C2C=CCCC2)CC1 MR,Modify the molecule CCc1cnc(C(C)Nc2nc(C(C)C)ns2)s1 to increase its MR value.,CCc1cnc(C(C)Nc2nc(C(C)(C)N)ns2)s1 QED,Modify the molecule CC(C)CC([NH3+])C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCCC1C[NH+]1CCCC1 to have a lower QED value.,CC(C)CC([NH3+])C(=O)NC(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1CCCC1C[NH+]1CCCC1 @@ -5350,7 +5350,7 @@ BondNum,"The molecule consists of 11 single bonds, 2 double bonds, 6 rotatable b FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amine group, 1 nitrile group, and 1 sulfide group.",N#Cc1ccccc1Nc1ccsc1 AddComponent,Please add a carboxyl to the molecule Cc1ccccc1-c1nc(C[NH+](CCO)CCO)no1.,Cc1cccc(C(=O)O)c1-c1nc(C[NH+](CCO)CCO)no1 SubComponent,Please substitute a halo in the molecule [NH3+]C1CCOc2ccc(Br)c([N+](=O)[O-])c21 with a hydroxyl.,[NH3+]C1CCOc2ccc(O)c([N+](=O)[O-])c21 -DelComponent,Modify the molecule halo by removing a O=C([O-])c1sc2c(Br)cccc2c1[S-].,O=C([O-])c1sc2ccccc2c1[S-] +DelComponent,Modify the molecule O=C([O-])c1sc2c(Br)cccc2c1[S-] by removing a halo.,O=C([O-])c1sc2ccccc2c1[S-] LogP,Modify the molecule CC1(C)c2ccccc2-c2ccc(-c3cc4c(cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc(-c6cc(F)cc(F)c6)nc54)c4nc(-c5cc(F)cc(F)c5)ccc34)cc21 to increase its LogP value.,CC1(C)c2ccccc2-c2ccc(-c3cc4c(cc(-c5ccc6c(c5)C(C)(Cc5ccccc5)c5ccccc5-6)c5ccc(-c6cc(F)cc(F)c6)nc54)c4nc(-c5cc(F)cc(F)c5)ccc34)cc21 MR,Please optimize the molecule O=C([O-])CCCCCCCCCCCCCCCc1ccc(Cl)c(Cl)c1 to have a higher MR value.,NC(CCCCCCCCCC(=O)[O-])CCCCCc1ccc(Cl)c(Cl)c1 QED,Please modify the molecule CCN(CC)C(=O)CS(=O)CCCOc1cccc(C)c1 to decrease its QED value.,CCN(C(=O)CS(=O)CCCOc1cccc(C)c1)C(C)c1ccccc1 @@ -5359,7 +5359,7 @@ BondNum,"There is a molecule consisting of 12 single bonds, 4 double bonds, 5 ro FunctionalGroup,"There is a molecule with 3 benzene ring groups, 1 amide group, and 1 halo group.",COc1cc(C=CC(=O)Nc2ccc(C(C)(C)C)cc2Br)ccc1OCc1ccccc1C AddComponent,Modify the molecule CCc1cc(Br)cc2ccc(C(=O)OC)nc12 by adding a carboxyl.,COC(=O)c1ccc2cc(Br)cc(C(C)C(=O)O)c2n1 SubComponent,Modify the molecule COc1ccc2c(C[NH2+]Cc3ccccc3Cl)c(C(=O)[O-])n(Cc3ccccc3C)c2c1 by substituting a halo with a hydroxyl.,COc1ccc2c(C[NH2+]Cc3ccccc3O)c(C(=O)[O-])n(Cc3ccccc3C)c2c1 -DelComponent,Modify the molecule nitrile by removing a C[NH+]1CC(=O)N(c2cccc(F)c2)CC12CCN(C(=O)c1cccc(C#N)c1)C2.,C[NH+]1CC(=O)N(c2cccc(F)c2)CC12CCN(C(=O)c1ccccc1)C2 +DelComponent,Modify the molecule C[NH+]1CC(=O)N(c2cccc(F)c2)CC12CCN(C(=O)c1cccc(C#N)c1)C2 by removing a nitrile.,C[NH+]1CC(=O)N(c2cccc(F)c2)CC12CCN(C(=O)c1ccccc1)C2 LogP,Optimize the molecule CCOC1CC(C(=O)OCc2ccccc2)c2c(n(C(=O)OC(C)(C)C)c3ccc(Cl)cc23)O1 to have a lower LogP value.,CCOC1CC(C(=O)OCc2ccccc2)c2c(n(C(=O)OC(C)(C)C)c3ccccc23)O1 MR,Modify the molecule Cc1ccc(S(=O)CC(O)(CC(C)(C)c2cc(F)ccc2C)C(F)(F)F)cc1 to increase its MR value.,Cc1ccc(S(=O)CC(O)(CC(C)(CC(=O)O)c2cc(F)ccc2C)C(F)(F)F)cc1 QED,Modify the molecule CC(NC(=O)COc1ccccc1N)c1ccccc1Br to decrease its QED value.,CC(NC(=O)COc1ccccc1N)c1ccccc1O @@ -5367,7 +5367,7 @@ AtomNum,"The molecule has 26 carbon atoms, 3 oxygen atoms, and 4 nitrogen atoms. BondNum,"The molecule contains 16 single bonds, 1 double bond, 6 rotatable bonds, and 12 aromatic bonds.",COc1cc(I)c(C(=O)Nc2ccc(NC3CCCCC3)cc2)cc1OC FunctionalGroup,The molecule contains and 1 benzene ring group.,CCOC(C[NH3+])COc1ccccc1C(C)(C)C AddComponent,Modify the molecule CCOC(=O)C(C[NH3+])C(C(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 by adding a aldehyde.,CCOC(=O)C(C[NH3+])(CC=O)C(C(=O)OCc1ccccc1)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 -SubComponent,Substitute a CC[NH2+]C(C)c1ccc(N2CCCC(COC)C2)cc1Cl in the molecule halo with a aldehyde.,CC(=O)c1cc(N2CCCC(COC)C2)ccc1C(C)[NH2+]CC +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cc(N2CCCC(COC)C2)ccc1C(C)[NH2+]CC DelComponent,Please remove a benzene ring from the molecule CC(C)c1nn(Cc2ccccc2)c2cc(OCCNC(=O)OCc3ccccc3)ccc12.,COC(=O)NCCOc1ccc2c(C(C)C)nn(Cc3ccccc3)c2c1 LogP,Modify the molecule O=C1OC2(c3cc(I)c(O)cc3Oc3cc(O)c(I)cc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 to decrease its LogP value.,O=C1OC2(c3ccc(O)cc3Oc3cc(O)c(I)cc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 MR,Optimize the molecule CCCn1cccc1C[NH2+]CC1(O)CCOCC1 to have a higher MR value.,CCCn1cccc1C[NH2+]CC1(Br)CCOCC1 @@ -5376,8 +5376,8 @@ AtomNum,"The molecule consists of 13 carbon atoms, 1 nitrogen atom, and 2 fluori BondNum,"Please generate a molecule composed of 13 single bonds, 1 double bond, 4 rotatable bonds, and 6 aromatic bonds.",CCNC(=O)C1(C)CCC[NH+]1Cc1cccc(F)c1 FunctionalGroup,"There is a molecule composed of 3 benzene ring groups, and 1 ester group.",COc1ccc(C(OCC2OC(n3ccc(=O)[nH]c3=O)C(OCO[Si](C(C)C)(C(C)C)C(C)C)C2OC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1 AddComponent,Please add a hydroxyl to the molecule Cc1nn(-c2ccccc2)c(C)c1C(=O)NC(C)C(C)CO.,Cc1nn(-c2ccccc2O)c(C)c1C(=O)NC(C)C(C)CO -SubComponent,Modify the molecule halo by substituting a CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 with a carboxyl.,CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1cccc(C(F)(F)C(=O)[OH])c1 -DelComponent,Modify the molecule halo by removing a COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nccs1.,COc1ccccc1-n1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nccs1 +SubComponent,Modify the molecule CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 by substituting a halo with a carboxyl.,CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1cccc(C(F)(F)C(=O)[OH])c1 +DelComponent,Modify the molecule COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nccs1 by removing a halo.,COc1ccccc1-n1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nccs1 LogP,Optimize the molecule CC=CC[NH2+]CCN(C)CCOC to have a higher LogP value.,CC=C(C[NH2+]CCN(C)CCOC)c1ccccc1 MR,Please modify the molecule CCOC(C#N)=Cc1cc(F)ccc1C#N to increase its MR value.,CC(=O)C(=Cc1cc(F)ccc1C#N)OCC QED,Please modify the molecule C=C1C([NH2+]C(C)C(=O)NC2=[NH+]CC=N2)CC2C(C)(CO)C(O)CCC2(C)C1CC(Nc1ccccn1)C1=CC(=Cc2ccc3c(c2)ncn3C)OC1=O to increase its QED value.,CC(=O)CC1(C)C(O)CCC2(C)C(CC(Nc3ccccn3)C3=CC(=Cc4ccc5c(c4)ncn5C)OC3=O)C(=C)C([NH2+]C(C)C(=O)NC3=[NH+]CC=N3)CC12 @@ -5385,7 +5385,7 @@ AtomNum,"There is a molecule with 24 carbon atoms, 4 oxygen atoms, 4 nitrogen at BondNum,"The molecule has 20 single bonds, 2 double bonds, 2 rotatable bonds, and 6 aromatic bonds.",CN(C(=O)NC1c2ccccc2CC12CCOCC2)C1CCNC1=O FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 aldehyde group, and 1 halo group.",O=Cc1cc(F)ccc1Cc1ccncc1 AddComponent,Please add a benzene ring to the molecule COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2ccccn2)cc1OC.,COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2ccccn2)cc1OCc1ccccc1 -SubComponent,Modify the molecule halo by substituting a O=[N+]([O-])c1ccc(NNS(=O)(=O)c2cnc(Cl)c(Br)c2)cc1 with a nitrile.,N#Cc1ncc(S(=O)(=O)NNc2ccc([N+](=O)[O-])cc2)cc1Br +SubComponent,Modify the molecule O=[N+]([O-])c1ccc(NNS(=O)(=O)c2cnc(Cl)c(Br)c2)cc1 by substituting a halo with a nitrile.,N#Cc1ncc(S(=O)(=O)NNc2ccc([N+](=O)[O-])cc2)cc1Br DelComponent,Remove a benzene ring from the molecule CN(C)C(=O)c1cccc(CCNC(=O)C2CC[NH2+]C2)c1.,CN(C)C(=O)CCNC(=O)C1CC[NH2+]C1 LogP,Please optimize the molecule O=C1CC(c2cccc(-c3cccnc3)c2)=Nc2cc(F)c(F)cc2N1 to have a lower LogP value.,O=C1CC(c2cccc(-c3cccnc3)c2)=Nc2cc(C(=O)[OH])c(F)cc2N1 MR,Modify the molecule OC1(C(F)F)CC[NH+](Cc2ccc(Cl)cc2F)CC1 to have a higher MR value.,Fc1cc(Cl)ccc1C[NH+]1CCC(S)(C(F)F)CC1 @@ -5395,7 +5395,7 @@ BondNum,"The molecule contains 15 single bonds, 2 double bonds, and 1 rotatable FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 ester group, 1 amide group, and 3 halo groups.",O=C(OCc1ccccc1)C1CCCN1C(CC(=O)N1C(=O)OCC1Cc1ccccc1)C(F)(F)F AddComponent,Modify the molecule O=C1C(c2cccs2)=C([NH+]2CCCC2)C(=O)N1c1ccc(Cl)c(Cl)c1 by adding a hydroxyl.,O=C1C(c2cccs2)=C([NH+]2CCC(O)C2)C(=O)N1c1ccc(Cl)c(Cl)c1 SubComponent,Substitute a halo in the molecule CCOc1ccc(F)cc1-c1cc(C(=O)OC)nc(N(C)C)n1 with a thiol.,CCOc1ccc(S)cc1-c1cc(C(=O)OC)nc(N(C)C)n1 -DelComponent,Please remove a CC=C=C(N(Sc1ccccc1)C(=O)OC(C)(C)C)[Si](C)(C)C from the molecule benzene ring.,CC=C=C(N(S)C(=O)OC(C)(C)C)[Si](C)(C)C +DelComponent,Please remove a benzene ring from the molecule CC=C=C(N(Sc1ccccc1)C(=O)OC(C)(C)C)[Si](C)(C)C.,CC=C=C(N(S)C(=O)OC(C)(C)C)[Si](C)(C)C LogP,Please modify the molecule Brc1ccc(C[n+]2csc3ccccc32)cc1 to decrease its LogP value.,c1ccc(C[n+]2csc3ccccc32)cc1 MR,Optimize the molecule COC(=O)c1ccc([O-])c(S(=O)(=O)Cl)c1 to have a lower MR value.,COC(=O)c1ccc([O-])c([SH](=O)=O)c1 QED,Modify the molecule CC1CC1CN(Cc1ccccc1)c1cc(-c2ncc(C(C)(Cc3ccccc3)NC(=O)[O-])o2)cc(N(C)S(C)(=O)=O)n1 to increase its QED value.,CC1CC1CN(Cc1ccccc1)c1cc(-c2ncc(C(C)(C)NC(=O)[O-])o2)cc(N(C)S(C)(=O)=O)n1 @@ -5403,8 +5403,8 @@ AtomNum,"Please generate a molecule consisting 14 carbon atoms, 1 oxygen atom, 3 BondNum,"Please generate a molecule with 49 single bonds, 9 double bonds, and 41 rotatable bonds.",CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCCCCCC FunctionalGroup,Please generate a molecule consisting and 2 hydroxyl groups.,CC(C)(C)C1CCC(Oc2ccc3cc(C([NH3+])(CO)CO)ccc3c2)CC1 AddComponent,Modify the molecule OCc1ccc(CC[NH2+]Cc2cnc3ccsc3c2)cc1 by adding a benzene ring.,OCc1ccc(CC[NH2+]Cc2cnc3ccsc3c2)cc1-c1ccccc1 -SubComponent,Substitute a CC(=O)Oc1ccccc1OC(C)C(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 in the molecule halo with a carboxyl.,CC(=O)Oc1ccccc1OC(C)C(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)C(=O)[OH])cc32)CC1 -DelComponent,Modify the molecule halo by removing a CC(C)(C)C(Cc1nc(-c2ccccc2F)c(Sc2ccc(Cl)nc2)s1)NC(=O)[O-].,CC(C)(C)C(Cc1nc(-c2ccccc2)c(Sc2ccc(Cl)nc2)s1)NC(=O)[O-] +SubComponent,Substitute a halo in the molecule with a carboxyl.,CC(=O)Oc1ccccc1OC(C)C(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)C(=O)[OH])cc32)CC1 +DelComponent,Modify the molecule CC(C)(C)C(Cc1nc(-c2ccccc2F)c(Sc2ccc(Cl)nc2)s1)NC(=O)[O-] by removing a halo.,CC(C)(C)C(Cc1nc(-c2ccccc2)c(Sc2ccc(Cl)nc2)s1)NC(=O)[O-] LogP,Please modify the molecule C#CCOc1ccc(N(CCCl)CCCl)cc1 to increase its LogP value.,C#CC(Oc1ccc(N(CCCl)CCCl)cc1)c1ccccc1 MR,Please modify the molecule Cc1cc(C)c2c(c1)sc(=NC(=O)c1ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc1)n2C to increase its MR value.,Cc1cc(C)c2c(c1)sc(=NC(=O)c1ccc([N-]S(=O)(=O)c3ccc(S)cc3)cc1)n2C QED,Please modify the molecule CCOc1ccc(C=C(C#N)C(=O)c2ccsc2)cc1 to increase its QED value.,CCOc1ccc(C=C(O)C(=O)c2ccsc2)cc1 @@ -5422,7 +5422,7 @@ BondNum,"There is a molecule with 17 single bonds, 2 double bonds, 8 rotatable b FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 hydroxyl group, and 1 nitrile group.",CC1C(C(C)(C)O)CCN1c1ccc(C#N)cc1 AddComponent,Add a hydroxyl to the molecule CCOc1ccccc1C(=O)NCCCC(=O)NCc1cccc(C(F)(F)F)c1.,CCOc1ccc(O)cc1C(=O)NCCCC(=O)NCc1cccc(C(F)(F)F)c1 SubComponent,Substitute a halo in the molecule [NH3+]C1CN(S(=O)(=O)c2ccc(Br)cc2Br)C1 with a hydroxyl.,[NH3+]C1CN(S(=O)(=O)c2ccc(O)cc2Br)C1 -DelComponent,Modify the molecule benzene ring by removing a NS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1C1N[NH2+][NH2+]N1.,NS(=O)(=O)c1nccc(CO)c1C1N[NH2+][NH2+]N1 +DelComponent,Modify the molecule NS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1C1N[NH2+][NH2+]N1 by removing a benzene ring.,NS(=O)(=O)c1nccc(CO)c1C1N[NH2+][NH2+]N1 LogP,Modify the molecule CC(=O)N(CCNS(=O)(=O)c1ccccc1C)C1CCCCC1 to decrease its LogP value.,CC(=O)N(CCNS(C)(=O)=O)C1CCCCC1 MR,Modify the molecule COC(=O)C1Cc2c([nH]c3ccccc23)C(Cc2ccc(Cl)cc2)(C(F)(F)F)N1 to have a lower MR value.,COC(=O)C1Cc2c([nH]c3ccccc23)C(CCl)(C(F)(F)F)N1 QED,Modify the molecule O=C(NC(C1CC1)C(F)(F)F)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3CCC(O)(CO)CC3)ccc2c1=O to decrease its QED value.,O=C(NC(C1CC1)C(O)(F)F)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3CCC(O)(CO)CC3)ccc2c1=O @@ -5430,8 +5430,8 @@ AtomNum,"There is a molecule with 12 carbon atoms, 5 oxygen atoms, 2 nitrogen at BondNum,"There is a molecule with 20 single bonds, 4 double bonds, 9 rotatable bonds, and 6 aromatic bonds.",CCOC(=O)C1(C(=O)OCC)C(C(C)=O)C(=O)N1Cc1ccc(OC)cc1OC FunctionalGroup,"There is a molecule composed of 1 amide group, and 1 sulfide group.",CCCc1ccc(C(=O)Nc2nc(CC)c(C)s2)o1 AddComponent,Modify the molecule COC(=O)c1cnc(NCC(C)c2ccccc2)s1 by adding a nitrile.,COC(=O)c1cnc(NCC(C)c2ccccc2C#N)s1 -SubComponent,Substitute a CCSCc1ccc(F)c(C#CCCO)c1 in the molecule halo with a hydroxyl.,CCSCc1ccc(O)c(C#CCCO)c1 -DelComponent,Please remove a CC(=NNC(N)=O)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1 from the molecule benzene ring.,CC(=NNC(N)=O)NC(=O)c1c[nH]c2ccccc12 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CCSCc1ccc(O)c(C#CCCO)c1 +DelComponent,Please remove a benzene ring from the molecule CC(=NNC(N)=O)c1ccc(NC(=O)c2c[nH]c3ccccc23)cc1.,CC(=NNC(N)=O)NC(=O)c1c[nH]c2ccccc12 LogP,Please modify the molecule COc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(Cl)cc2)cc1 to decrease its LogP value.,COc1ccc(CN2C(=O)c3oc4ccc(C(=O)[OH])cc4c(=O)c3C2c2ccc(Cl)cc2)cc1 MR,Please optimize the molecule NC(=O)CN1CC[NH+](CC(=O)NCC2(c3ccccc3)CCCCC2)CC1 to have a higher MR value.,NC(=O)CN1CC[NH+](CC(=O)NCC2(c3ccccc3)CCCC(c3ccccc3)C2)CC1 QED,Optimize the molecule Cc1nn(CC(C)C)c(C)c1CC(=O)NC(C)c1ccccc1Cl to have a lower QED value.,Cc1nn(C(c2ccccc2)C(C)C)c(C)c1CC(=O)NC(C)c1ccccc1Cl @@ -5449,7 +5449,7 @@ BondNum,"There is a molecule consisting of 11 single bonds, 1 double bond, 4 rot FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 hydroxyl group, and 4 halo groups.",OCc1c(C2(C(F)F)CC2)ccc(F)c1Cl AddComponent,Add a amine to the molecule CC(C)OP(=O)(OC(=O)c1ccccc1)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C.,CC(C)OP(=O)(OC(=O)c1ccccc1N)C(Cl)(Cl)P(=O)(OC(C)C)OC(C)C SubComponent,Please substitute a halo in the molecule COc1ccc(-n2c(=S)[nH]c3cc(Cl)ccc3c2=O)c(OC)c1 with a aldehyde.,CC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3OC)c(=S)[nH]c2c1 -DelComponent,Please remove a COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=S)Nc1ccc(I)cc1)CC2 from the molecule amine.,COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=S)c1ccc(I)cc1)CC2 +DelComponent,Please remove a amine from the molecule COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=S)Nc1ccc(I)cc1)CC2.,COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=S)c1ccc(I)cc1)CC2 LogP,Please optimize the molecule COc1cccc(C(CNC(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)[NH+](C)C)c1 to have a lower LogP value.,COc1cccc(C(CNC(=O)Nc2ccc(N(C)C)cc2C(F)F)[NH+](C)C)c1 MR,Modify the molecule CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C1(NC(=O)CCOCCOCCOCCOCCOCCOCNC(=O)OCc2ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)CCCC1)C(C)C to have a lower MR value.,CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C1(NC(=O)CCOCCOCCOCCOCCOCCOCNC(=O)OCNC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)CCCC1)C(C)C QED,Optimize the molecule O=C(NCc1ccco1)C(=O)NN=Cc1cnc2ccccc2n1 to have a lower QED value.,O=C(NN=Cc1cnc2ccccc2n1)C(=O)NC(c1ccccc1)c1ccco1 @@ -5458,7 +5458,7 @@ BondNum,"There is a molecule with 13 single bonds, 2 double bonds, 4 rotatable b FunctionalGroup,"The molecule consists of 1 hydroxyl group, and 2 amide groups.",C=CCN(CCCCC)C(=O)C1N(C(C)(C)CO)C(=O)C2C(C(=O)[O-])C3C=CC21O3 AddComponent,Modify the molecule O=c1cc(NCCCC(F)(F)F)[nH]c(C2CC2)n1 by adding a benzene ring.,O=c1cc(NC(CCC(F)(F)F)c2ccccc2)[nH]c(C2CC2)n1 SubComponent,Modify the molecule Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cccc(C(=O)NCc4ccc(F)cc4)c3)CC2)cccc1C(=O)NC1CCCC1 by substituting a halo with a hydroxyl.,Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cccc(C(=O)NCc4ccc(O)cc4)c3)CC2)cccc1C(=O)NC1CCCC1 -DelComponent,Please remove a Clc1cc(Cl)cc(Cc2nccc(-c3c[nH]c4ccncc34)n2)c1 from the molecule halo.,Clc1cccc(Cc2nccc(-c3c[nH]c4ccncc34)n2)c1 +DelComponent,Please remove a halo from the molecule Clc1cc(Cl)cc(Cc2nccc(-c3c[nH]c4ccncc34)n2)c1.,Clc1cccc(Cc2nccc(-c3c[nH]c4ccncc34)n2)c1 LogP,Please modify the molecule CCCC(C[NH3+])C(=O)NCCC1CCCO1 to increase its LogP value.,CCC(C[NH3+])CCC1CCCO1 MR,Modify the molecule CCC[NH2+]Cc1cc(-c2cccc(C)c2)ccc1F to increase its MR value.,CCC[NH2+]Cc1cc(-c2cccc(C)c2)ccc1C#N QED,Modify the molecule COc1cc(CO)ccc1OCC1CO1 to decrease its QED value.,CC(=O)Cc1ccc(OCC2CO2)c(OC)c1 @@ -5476,7 +5476,7 @@ BondNum,"The molecule is composed of 21 single bonds, 2 double bonds, 15 rotatab FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 2 amide groups.",O=C(Nc1ccccn1)C1CCN(C(=O)c2cccc(C[NH+]3CCOCC3)c2)CC1 AddComponent,Add a hydroxyl to the molecule CCCc1cc(C(=O)NC(C)(C)C2CC2)cc(NN)n1.,CCCc1cc(C(=O)NC(C)(C)C2CC2)c(O)c(NN)n1 SubComponent,Please substitute a halo in the molecule C[NH+]=C(NCCCc1ccc(Cl)cc1Cl)NCC1CC[NH+](C)CC1 with a thiol.,C[NH+]=C(NCCCc1ccc(S)cc1Cl)NCC1CC[NH+](C)CC1 -DelComponent,Remove a CN(CCC#N)C(=O)NCC1(C(=O)[O-])CC1 from the molecule nitrile.,CCN(C)C(=O)NCC1(C(=O)[O-])CC1 +DelComponent,Remove a nitrile from the molecule CN(CCC#N)C(=O)NCC1(C(=O)[O-])CC1.,CCN(C)C(=O)NCC1(C(=O)[O-])CC1 LogP,Please modify the molecule O=C(c1ccc2nc[nH]c2c1)N1CCCN(C(=O)C(F)(F)F)CC1 to decrease its LogP value.,O=C(c1ccc2nc[nH]c2c1)N1CCCN(C(=O)C(O)(F)F)CC1 MR,Modify the molecule C[Si](C)(CCCOCC(O)C[NH+]1CCOCC1)O[Si](C)(C)O[Si](C)(C)CCCOCC(O)C[NH+]1CCOCC1 to increase its MR value.,C[Si](C)(CCCOCC(O)C[NH+]1CCOCC1)O[Si](C)(C)O[Si](C)(C)CCCOCC(C#N)C[NH+]1CCOCC1 QED,Please modify the molecule O=C([O-])CC1C2CCCC1CSC2 to increase its QED value.,O=C([O-])CC1C2CCCC1C(O)SC2 @@ -5484,7 +5484,7 @@ AtomNum,"The molecule is composed of 17 carbon atoms, 2 oxygen atoms, and 3 nitr BondNum,"Please generate a molecule with 10 single bonds, 1 double bond, 3 rotatable bonds, and 12 aromatic bonds.",CCN(C(=O)C1[NH2+]CCc2ccccc21)c1ccccc1 FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amide group, and 3 halo groups.",O=C(Cc1ccc(C(F)(F)F)cc1)NCCC[NH+]1CCN(c2ccccc2)CC1 AddComponent,Modify the molecule O=c1c2ccc(OCC3CC[NH2+]CC3)cc2ncn1CCCc1ccccc1 by adding a carboxyl.,O=C(O)C1(COc2ccc3c(=O)n(CCCc4ccccc4)cnc3c2)CC[NH2+]CC1 -SubComponent,Please substitute a COC(=O)CC1COc2ccc(O)cc21 in the molecule hydroxyl with a thiol.,COC(=O)CC1COc2ccc(S)cc21 +SubComponent,Please substitute a hydroxyl in the molecule COC(=O)CC1COc2ccc(O)cc21 with a thiol.,COC(=O)CC1COc2ccc(S)cc21 DelComponent,Remove a amine from the molecule Cc1nn(C)c(Cl)c1COC(=O)c1ccc(N)cc1F.,Cc1nn(C)c(Cl)c1COC(=O)c1ccccc1F LogP,Please modify the molecule Cc1cc(C)c(C(=O)NCC(C(=O)[O-])C2CCOCC2)o1 to increase its LogP value.,Cc1cc(C)(CC(C(=O)[O-])C2CCOCC2)-o1 MR,Please modify the molecule N#CCCNC(=O)C[NH2+]CC1CCCCC1O to increase its MR value.,N#CCCNC(=O)C[NH2+]CC1CCCCC1C#N @@ -5520,7 +5520,7 @@ AtomNum,"There is a molecule composed of 24 carbon atoms, and 4 chlorine atoms." BondNum,"Please generate a molecule with 13 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",CN(C(=O)NCC1CCOC1)c1ccccc1C(=O)[O-] FunctionalGroup,"Please generate a molecule composed of 2 thioether groups, and 1 sulfide group.",CC1(C)SC2(CCCCCCCCCCC2)[NH2+]C1C(=O)[O-] AddComponent,Modify the molecule O=C(NC1CCN(C(=O)Nc2ccc(F)cn2)CC1)c1ccc(F)cc1F by adding a hydroxyl.,O=C(NC1CCN(C(=O)Nc2cc(O)c(F)cn2)CC1)c1ccc(F)cc1F -SubComponent,Modify the molecule halo by substituting a CC1(C)CCCC1C([NH3+])Cc1cncc(Br)c1 with a carboxyl.,CC1(C)CCCC1C([NH3+])Cc1cncc(C(=O)[OH])c1 +SubComponent,Modify the molecule CC1(C)CCCC1C([NH3+])Cc1cncc(Br)c1 by substituting a halo with a carboxyl.,CC1(C)CCCC1C([NH3+])Cc1cncc(C(=O)[OH])c1 DelComponent,Modify the molecule CCCC1[NH2+]C(CC)N(C2CC(OC)C2(C)C)C1=O by removing a amide.,CCC[NH2+]C(CC)C1CC(OC)C1(C)C LogP,Modify the molecule Oc1ccc(CNc2cccc(F)c2F)cc1Br to have a higher LogP value.,CC(=O)c1cccc(NCc2ccc(O)c(Br)c2)c1F MR,Modify the molecule CN(C)OOSc1cc(F)ccc1CN1Cc2c(c([O-])c3ncccc3c2N(C)S(C)(=O)=O)C1=O to have a higher MR value.,CN(C)OOSc1cc(NO)ccc1CN1Cc2c(c([O-])c3ncccc3c2N(C)S(C)(=O)=O)C1=O @@ -5529,8 +5529,8 @@ AtomNum,"Please generate a molecule consisting 6 carbon atoms, 3 oxygen atoms, 3 BondNum,"The molecule has 18 single bonds, 4 double bonds, 9 rotatable bonds, and 18 aromatic bonds.",Cc1ccc(S(=O)(=O)NC(C(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)C(C)(C)Cl)cc1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 amide group, 1 halo group, and 1 sulfone group.",Cc1ncoc1C(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 AddComponent,Modify the molecule CCC(C)C(=O)OC1CC(C)=CC2=CC(=O)C(C)C(CCC3CC(O)C(=O)C(=O)O3)C21 by adding a benzene ring.,CC1=CC2=CC(=O)C(C)C(CCC3CC(O)C(=O)C(=O)O3)C2C(OC(=O)C(C)CCc2ccccc2)C1 -SubComponent,Substitute a OCc1cc(F)cnc1OCC=Cc1ccccc1 in the molecule hydroxyl with a nitrile.,N#CCc1cc(F)cnc1OCC=Cc1ccccc1 -DelComponent,Modify the molecule halo by removing a CC(C)n1cc(CCC(=O)[O-])c2cc(F)ccc21.,CC(C)n1cc(CCC(=O)[O-])c2ccccc21 +SubComponent,Substitute a hydroxyl in the molecule with a nitrile.,N#CCc1cc(F)cnc1OCC=Cc1ccccc1 +DelComponent,Modify the molecule CC(C)n1cc(CCC(=O)[O-])c2cc(F)ccc21 by removing a halo.,CC(C)n1cc(CCC(=O)[O-])c2ccccc21 LogP,Modify the molecule CS(=O)(=O)CCC(=O)NC1CCC(CC[NH+]2CCN(c3noc4c3CC(F)(Cl)C=C4)CC2)CC1 to have a lower LogP value.,CS(=O)(=O)CCC(=O)NC1CCC(CC[NH+]2CCN(c3noc4c3CC(O)(Cl)C=C4)CC2)CC1 MR,Please modify the molecule CC1CCC(CNC(=O)CC2CCC(=O)NC2)CC1 to increase its MR value.,CC1(CC=O)CCC(CNC(=O)CC2CCC(=O)NC2)CC1 QED,Please optimize the molecule CC(=O)Nc1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2[N+](=O)[O-])cc1 to have a lower QED value.,CC(=O)Nc1ccc(Nc2ncnc(N3CCN(c4ccccn4)CC3)c2[N+](=O)[O-])cc1O @@ -5538,8 +5538,8 @@ AtomNum,"The molecule is composed of 60 carbon atoms, and 5 nitrogen atoms.",CC= BondNum,"The molecule has 17 single bonds, and 2 rotatable bonds.",CCC1(C)CCN(C2C[NH2+]CCC2C)CC1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 halo group.",CCOCc1nc(Cc2ccccc2Cl)n(C2CC[NH+](C)CC2)n1 AddComponent,Modify the molecule c1ccc2c(-n3c4ccccc4c4cc(-c5cc(-c6ccc(N(c7ccc8c(c7)oc7ccccc78)c7ccc8c(c7)oc7ccccc78)cc6)cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc7ccccc67)c5)ccc43)cccc2c1 by adding a aldehyde.,O=CCc1cccc2c(-n3c4ccccc4c4cc(-c5cc(-c6ccc(N(c7ccc8c(c7)oc7ccccc78)c7ccc8c(c7)oc7ccccc78)cc6)cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc7ccccc67)c5)ccc43)cccc12 -SubComponent,Modify the molecule halo by substituting a Cc1ccc(C)n1-c1nc(CC(=O)N2CCC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cs1 with a nitro.,Cc1ccc(C)n1-c1nc(CC(=O)N2CCC[NH+](Cc3ccc(C(F)(F)NO)cc3)CC2)cs1 -DelComponent,Modify the molecule benzene ring by removing a C#Cc1ccc(NC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1.,C#CNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1 +SubComponent,Modify the molecule Cc1ccc(C)n1-c1nc(CC(=O)N2CCC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)cs1 by substituting a halo with a nitro.,Cc1ccc(C)n1-c1nc(CC(=O)N2CCC[NH+](Cc3ccc(C(F)(F)NO)cc3)CC2)cs1 +DelComponent,Modify the molecule C#Cc1ccc(NC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1 by removing a benzene ring.,C#CNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1 LogP,Optimize the molecule COc1cc(C2c3cc4c(cc3C(NC(=S)Nc3ccccc3C(F)(F)F)C3COC(=O)C23)OCO4)cc(OC)c1OC to have a lower LogP value.,COc1cc(C2c3cc4c(cc3C(NC(=S)c3ccccc3C(F)(F)F)C3COC(=O)C23)OCO4)cc(OC)c1OC MR,Optimize the molecule CC(C)C(CCO)Nc1nc(N)nc2sccc12 to have a higher MR value.,CC(C)(O)C(CCO)Nc1nc(N)nc2sccc12 QED,Modify the molecule CC(O)Cc1c(Br)ccc(Cl)c1F to have a higher QED value.,CC(O)Cc1cc(Cl)ccc1Br @@ -5547,8 +5547,8 @@ AtomNum,"Please generate a molecule with 13 carbon atoms, 2 oxygen atoms, 2 nitr BondNum,"Please generate a molecule with 20 single bonds, 3 double bonds, 6 rotatable bonds, and 11 aromatic bonds.",Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccccc2Br)s1 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amide group, and 1 halo group.",Cc1ccccc1CCC(=O)NC1(CCl)CCCC1 AddComponent,Add a benzene ring to the molecule COC(=O)Cc1csc(NC2CCC(SC)CC2)n1.,COC(=O)Cc1csc(NC2CCC(SC)CC2c2ccccc2)n1 -SubComponent,Please substitute a COc1c(C=NNC(=O)c2ccc3cc(Br)ccc3c2)cc(Br)c([O-])c1Br in the molecule halo with a hydroxyl.,COc1c(C=NNC(=O)c2ccc3cc(O)ccc3c2)cc(Br)c([O-])c1Br -DelComponent,Please remove a O=C(C1CC1)N1CCCC(C[NH2+]Cc2ccccc2OCc2c(F)cccc2Cl)C1 from the molecule amide.,CCC1CCCC1C[NH2+]Cc1ccccc1OCc1c(F)cccc1Cl +SubComponent,Please substitute a halo in the molecule COc1c(C=NNC(=O)c2ccc3cc(Br)ccc3c2)cc(Br)c([O-])c1Br with a hydroxyl.,COc1c(C=NNC(=O)c2ccc3cc(O)ccc3c2)cc(Br)c([O-])c1Br +DelComponent,Please remove a amide from the molecule O=C(C1CC1)N1CCCC(C[NH2+]Cc2ccccc2OCc2c(F)cccc2Cl)C1.,CCC1CCCC1C[NH2+]Cc1ccccc1OCc1c(F)cccc1Cl LogP,Please modify the molecule NS(=O)(=O)CCNCc1ccn(-c2ccccc2)n1 to increase its LogP value.,NS(=O)(=O)CCNCc1ccn(-c2ccccc2-c2ccccc2)n1 MR,Modify the molecule C=C(C)C(=O)OCCC[Si]C(Cl)Cl to decrease its MR value.,C=C(C)C(=O)OCCC[Si]C(Cl)C#N QED,Modify the molecule N#Cc1c(NC(=O)C=Cc2ccccc2O)sc2c1CCN(C(=O)[O-])C2 to have a lower QED value.,N#Cc1c(NC(=O)C=CO)sc2c1CCN(C(=O)[O-])C2 @@ -5556,8 +5556,8 @@ AtomNum,"There is a molecule consisting of 9 carbon atoms, 1 oxygen atom, 2 nitr BondNum,"There is a molecule with 8 single bonds, 6 rotatable bonds, and 21 aromatic bonds.",FCCCc1c(Cn2ccnc2-c2ncccc2F)ncn2ncnc12 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amine group, and 4 halo groups.",N=C(c1n[nH]c(C(F)(F)F)n1)c1c[nH+]ccc1NCc1ccccc1F AddComponent,Add a benzene ring to the molecule Cc1nn(-c2ccccc2)nc1C(=O)NCc1nc2ccccc2[nH]1.,Cc1nn(-c2ccccc2)nc1C(=O)NC(c1ccccc1)c1nc2ccccc2[nH]1 -SubComponent,Please substitute a CSCCN(C)S(=O)(=O)c1ccc(N)c(Br)c1 in the molecule halo with a nitro.,CSCCN(C)S(=O)(=O)c1ccc(N)c(NO)c1 -DelComponent,Modify the molecule amide by removing a [NH3+]C(Cc1ccccc1)C(O)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)[O-].,[NH3+]C(Cc1ccccc1)OC(Cc1ccc2ccccc2c1)C(=O)[O-] +SubComponent,Please substitute a halo in the molecule CSCCN(C)S(=O)(=O)c1ccc(N)c(Br)c1 with a nitro.,CSCCN(C)S(=O)(=O)c1ccc(N)c(NO)c1 +DelComponent,Modify the molecule [NH3+]C(Cc1ccccc1)C(O)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)[O-] by removing a amide.,[NH3+]C(Cc1ccccc1)OC(Cc1ccc2ccccc2c1)C(=O)[O-] LogP,Please modify the molecule O=C([O-])OC1CCCN2C(=O)CC(N3C(=O)c4ccccc4C3=O)C(=O)N12 to increase its LogP value.,O=C([O-])OC1(N2C(=O)c3ccccc3C2=O)CCCN2C(=O)C21 MR,Modify the molecule CC12C[NH+](CCCCCCO)CC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O to have a lower MR value.,CC12C[NH+](CCCCCCO)CC(C)(O1)c1c2c(O)n(-c2cccc(C(F)(F)F)c2)c1O QED,Please optimize the molecule CC(=O)NC(COc1ccc(Br)cc1F)C(=O)[O-] to have a lower QED value.,CC(=O)NC(COc1ccc(Br)cc1)C(=O)[O-] @@ -5574,8 +5574,8 @@ AtomNum,"Please generate a molecule with 29 carbon atoms, and 6 oxygen atoms.",O BondNum,"The molecule has 6 single bonds, 2 double bonds, 6 rotatable bonds, and 29 aromatic bonds.",[Fe]=P(c1ccccc1)(c1ccccc1)c1ccc(P(=[Fe])(c2ccccc2)c2ccccc2)o1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 ester group, 1 amine group, and 1 sulfone group.",CCCCC(NS(=O)(=O)c1cccc(C)c1)C(=O)OCC AddComponent,Add a carboxyl to the molecule CC12CNCCC[NH+]1CCCN2.,CC12CNC(C(=O)O)CC[NH+]1CCCN2 -SubComponent,Substitute a [NH3+]CC1CC(c2cccc(C(F)(F)F)c2)=NO1 in the molecule halo with a carboxyl.,[NH3+]CC1CC(c2cccc(C(F)(F)C(=O)[OH])c2)=NO1 -DelComponent,Please remove a CC(O)(Cc1cccc(F)c1)c1ccsc1-c1cccs1 from the molecule halo.,CC(O)(Cc1ccccc1)c1ccsc1-c1cccs1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,[NH3+]CC1CC(c2cccc(C(F)(F)C(=O)[OH])c2)=NO1 +DelComponent,Please remove a halo from the molecule CC(O)(Cc1cccc(F)c1)c1ccsc1-c1cccs1.,CC(O)(Cc1ccccc1)c1ccsc1-c1cccs1 LogP,Modify the molecule CCC(NC(=O)Oc1cc(C(=O)N2CCCC2C)n2c1COCC2)c1ccc(C(F)(F)F)s1 to have a lower LogP value.,CCC(NC(=O)Oc1cc(C(=O)N2CCCC2C)n2c1COCC2)c1ccc(C(O)(F)F)s1 MR,Please optimize the molecule COc1cc(C)cc(Cn2cc(CNC(=O)c3cccnc3Nc3cccc(F)c3)nn2)c1 to have a higher MR value.,CC(=O)c1cccc(Nc2ncccc2C(=O)NCc2cn(Cc3cc(C)cc(OC)c3)nn2)c1 QED,Modify the molecule CC(=O)c1c[nH]c(=O)n(Cc2cccc(Cl)c2)c1=O to decrease its QED value.,CC(=O)c1c[nH]c(=O)n(Cc2cccc(C(=O)[OH])c2)c1=O @@ -5583,8 +5583,8 @@ AtomNum,"There is a molecule consisting of 18 carbon atoms, 1 oxygen atom, and 2 BondNum,"There is a molecule consisting of 12 single bonds, 1 double bond, 2 rotatable bonds, and 15 aromatic bonds.",Cn1ccnc1C(=O)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 2 amine groups, 1 halo group, 1 sulfide group, and 1 sulfone group.",Nc1ccc(F)c(S(=O)(=O)NCc2csc(=O)[nH]2)c1 AddComponent,Modify the molecule COc1ccc(N(C)C(=O)c2cc(C)on2)cn1 by adding a hydroxyl.,COc1ccc(N(C)C(=O)c2noc(C)c2O)cn1 -SubComponent,Substitute a Cc1cc(C)cc(C(Br)Cc2ccc(F)cc2)c1 in the molecule halo with a thiol.,Cc1cc(C)cc(C(S)Cc2ccc(F)cc2)c1 -DelComponent,Remove a COc1ccc(Cc2ccc(O)c(C)c2O)cc1 from the molecule benzene ring.,COCc1ccc(O)c(C)c1O +SubComponent,Substitute a halo in the molecule with a thiol.,Cc1cc(C)cc(C(S)Cc2ccc(F)cc2)c1 +DelComponent,Remove a benzene ring from the molecule COc1ccc(Cc2ccc(O)c(C)c2O)cc1.,COCc1ccc(O)c(C)c1O LogP,Modify the molecule C=Cn1cc(CNc2cc(C(N)=O)ccc2F)cn1 to decrease its LogP value.,C=Cn1cc(CNc2cc(C(N)=O)ccc2C#N)cn1 MR,Please optimize the molecule N#CCCCc1c(O)ccc2c1OCO2 to have a lower MR value.,N#CCCCc1cccc2c1OCO2 QED,Modify the molecule CCC(C)C[NH+](CC)C1CC(C)CCC1O to increase its QED value.,CCC(C)C[NH+](CC)C1CC(C)CCC1F @@ -5611,7 +5611,7 @@ BondNum,"There is a molecule consisting of 29 single bonds, 2 double bonds, and FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, 2 amine groups, and 1 halo group.",CC1CCCC1Nc1c(Cl)cc(N)cc1C(N)=O AddComponent,Modify the molecule C#CCCSc1ccc(F)cc1N by adding a benzene ring.,C#CCCSc1c(N)cc(F)cc1-c1ccccc1 SubComponent,Please substitute a halo in the molecule FC(F)(F)c1ccnc(Nc2ccc3c(c2)OCCCO3)n1 with a nitrile.,N#CC(F)(F)c1ccnc(Nc2ccc3c(c2)OCCCO3)n1 -DelComponent,Modify the molecule hydroxyl by removing a C[NH2+]CC1CCCCN1CCOCCO.,CCOCCN1CCCCC1C[NH2+]C +DelComponent,Modify the molecule C[NH2+]CC1CCCCN1CCOCCO by removing a hydroxyl.,CCOCCN1CCCCC1C[NH2+]C LogP,Please optimize the molecule C[NH+]1CCC(C(Cl)C(=O)[O-])CC1 to have a lower LogP value.,C[NH+]1CCC(CC(=O)[O-])CC1 MR,Optimize the molecule COc1ccc2c(-c3cccc(I)c3)noc2c1OC to have a lower MR value.,COc1ccc2c(-c3cccc(NO)c3)noc2c1OC QED,Please modify the molecule Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(COc5ccc([N+](=O)[O-])cc5Cl)o4)c23)s1 to decrease its QED value.,CC(=O)C(F)c1cc(-c2ccc(C)s2)c2c(NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)c(C(N)=O)sc2n1 @@ -5619,8 +5619,8 @@ AtomNum,"The molecule is composed of 12 carbon atoms, 4 oxygen atoms, and 1 nitr BondNum,"There is a molecule consisting of 15 single bonds, 2 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",CC1([NH+]2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)CC1 FunctionalGroup,"Please generate a molecule composed of 3 amide groups, and 1 sulfide group.",CCC1NC(=O)C2CC(NC(=O)c3cccs3)CN2C1=O AddComponent,Please add a hydroxyl to the molecule Cc1ccc(Oc2ccccc2NC(=O)COC(=O)C2CCCN2S(C)(=O)=O)cc1.,Cc1ccc(Oc2ccccc2NC(=O)COC(=O)C2CC(O)CN2S(C)(=O)=O)cc1 -SubComponent,Modify the molecule hydroxyl by substituting a C=C(C)C(=C)CC(O)C1=CCCC(=O)C1(C)C with a thiol.,C=C(C)C(=C)CC(S)C1=CCCC(=O)C1(C)C -DelComponent,Modify the molecule amide by removing a CCOc1ccc(NC(=O)CNC(=O)OCc2ccccc2)cc1S(=O)(=O)N1CCCC1.,CCOc1ccc(NC(=O)OCc2ccccc2)cc1S(=O)(=O)N1CCCC1 +SubComponent,Modify the molecule C=C(C)C(=C)CC(O)C1=CCCC(=O)C1(C)C by substituting a hydroxyl with a thiol.,C=C(C)C(=C)CC(S)C1=CCCC(=O)C1(C)C +DelComponent,Modify the molecule CCOc1ccc(NC(=O)CNC(=O)OCc2ccccc2)cc1S(=O)(=O)N1CCCC1 by removing a amide.,CCOc1ccc(NC(=O)OCc2ccccc2)cc1S(=O)(=O)N1CCCC1 LogP,Modify the molecule C[NH+](C)CCNc1cncc(C(=O)N2CCCCCC2)c1 to increase its LogP value.,C[NH+](C)CCc1cncc(C(=O)N2CCCCCC2)c1 MR,Optimize the molecule Cc1ccc(-c2nccc(C[NH2+]CC(C)C)n2)cc1Br to have a higher MR value.,Cc1ccc(-c2nccc(C[NH2+]CC(C)C)n2)c(O)c1Br QED,Optimize the molecule NNc1cc(N)ccc1[N+](=O)[O-] to have a lower QED value.,NNN[N+](=O)[O-] @@ -5646,8 +5646,8 @@ AtomNum,"The molecule is composed of 16 carbon atoms, 2 oxygen atoms, 1 nitrogen BondNum,"Please generate a molecule with 7 single bonds, 1 double bond, 3 rotatable bonds, and 11 aromatic bonds.",CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccco1 FunctionalGroup,There is a molecule with and 1 sulfide group.,C[NH2+]CC1CCC1c1ccns1 AddComponent,Add a benzene ring to the molecule Cc1cc(N2CCCC([NH+]3CCN(Cc4ncnn4C)CC3)C2=O)n(C)n1.,Cc1nn(C)c(N2CCCC([NH+]3CCN(Cc4ncnn4C)CC3)C2=O)c1-c1ccccc1 -SubComponent,Substitute a CC(C)(C)OCC(=O)NCc1ccc(C[NH3+])cc1F in the molecule halo with a hydroxyl.,CC(C)(C)OCC(=O)NCc1ccc(C[NH3+])cc1O -DelComponent,Please remove a OCCCCC[NH2+]Cc1ccc(Cl)s1 from the molecule hydroxyl.,CCCCC[NH2+]Cc1ccc(Cl)s1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CC(C)(C)OCC(=O)NCc1ccc(C[NH3+])cc1O +DelComponent,Please remove a hydroxyl from the molecule OCCCCC[NH2+]Cc1ccc(Cl)s1.,CCCCC[NH2+]Cc1ccc(Cl)s1 LogP,Modify the molecule Cc1ccc2cccc(O[Al]Cl)c2n1 to decrease its LogP value.,CC(=O)[Al]Oc1cccc2ccc(C)nc12 MR,Modify the molecule CC(OC(=O)CCCNC(=O)c1ccsc1)C(=O)N1CCN(c2ncccn2)CC1 to have a higher MR value.,CC(OC(=O)CC(O)CNC(=O)c1ccsc1)C(=O)N1CCN(c2ncccn2)CC1 QED,Modify the molecule O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NCc1ccc(F)cc1 to have a lower QED value.,O=C(CSc1nc2cccc(O)c2c(=O)n1Cc1ccco1)NCc1ccc(F)cc1 @@ -5656,7 +5656,7 @@ BondNum,"There is a molecule with 11 single bonds, 2 double bonds, 8 rotatable b FunctionalGroup,"There is a molecule with 3 benzene ring groups, 2 amide groups, 2 halo groups, 1 thioether group, and 1 sulfide group.",CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2-c2cccc(C)c2)cc1 AddComponent,Add a thiol to the molecule CC(C)(C)N1CCC(=O)N(c2cccc(C#N)c2)C1=O.,CC(C)(C)N1CC(S)C(=O)N(c2cccc(C#N)c2)C1=O SubComponent,Please substitute a hydroxyl in the molecule Cc1c(CN2OC(C[NH3+])C(C(C)O)C2C(=O)NC2CC3CC(C2C)C3(C)C)cccc1-c1cc(C(=O)NC(Cc2ccccc2)C[NH+](C)C)cc(N(C)C)c1 with a carboxyl.,Cc1c(CN2OC(C[NH3+])C(C(C)C(=O)[OH])C2C(=O)NC2CC3CC(C2C)C3(C)C)cccc1-c1cc(C(=O)NC(Cc2ccccc2)C[NH+](C)C)cc(N(C)C)c1 -DelComponent,Please remove a CNc1cccc(C(N)=O)c1I from the molecule halo.,CNc1cccc(C(N)=O)c1 +DelComponent,Please remove a halo from the molecule CNc1cccc(C(N)=O)c1I.,CNc1cccc(C(N)=O)c1 LogP,Optimize the molecule CCCn1c(=O)n(C2CC[NH+](CCCCn3sc4cc(O)c(Cl)c([O-])c4c3=O)CC2)c2ccccc21 to have a lower LogP value.,CCCn1c(=O)n(C2CC[NH+](CCCCn3sc4cc(O)cc([O-])c4c3=O)CC2)c2ccccc21 MR,Optimize the molecule CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CC[NH+](C2CCCC2)CC1 to have a higher MR value.,CC(C)C(NC(=O)OCc1ccc(N)cc1)C(=O)N1CC[NH+](C2CCCC2)CC1 QED,Please optimize the molecule CC(=O)Oc1ccccc1C=NNC(=O)CNc1cccc2ccccc12 to have a lower QED value.,CC(=O)Oc1ccccc1C=NNC(=O)CNc1cccc2ccc(O)cc12 @@ -5664,7 +5664,7 @@ AtomNum,"Please generate a molecule consisting 12 carbon atoms, 2 oxygen atoms, BondNum,"The molecule consists of 19 single bonds, 3 double bonds, 8 rotatable bonds, and 29 aromatic bonds.",COc1ccc(Cl)c(-c2cc(C)c3nc(Nc4ccc(S(=O)(=O)C5CCN(C(=O)OCc6ccccc6)CC5)cc4)nnc3c2)c1 FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 amine group.",CNc1cc[nH+]c(-c2cccc(C)c2)c1 AddComponent,Please add a benzene ring to the molecule C=Cc1c(O)c(O)c2ccccc2c1O.,C=Cc1c(O)c(O)c2cc(-c3ccccc3)ccc2c1O -SubComponent,Modify the molecule halo by substituting a COc1ccc(C(=O)NC(C)C)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)N3CCCC3)ccc2Cl)CC1 with a hydroxyl.,COc1ccc(C(=O)NC(C)C)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)N3CCCC3)ccc2O)CC1 +SubComponent,Modify the molecule COc1ccc(C(=O)NC(C)C)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)N3CCCC3)ccc2Cl)CC1 by substituting a halo with a hydroxyl.,COc1ccc(C(=O)NC(C)C)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)N3CCCC3)ccc2O)CC1 DelComponent,Modify the molecule Fc1cc2nc(Nc3c(Cl)cccc3Cl)[nH]c2cc1F by removing a halo.,Fc1cc2nc(Nc3ccccc3Cl)[nH]c2cc1F LogP,Modify the molecule COc1ccc(C(C)NC(=S)Nc2ccc(F)c(Cl)c2)cc1 to have a lower LogP value.,COc1ccc(C(C)NC(=S)Nc2ccc(C(=O)[OH])c(Cl)c2)cc1 MR,Please optimize the molecule Cc1noc(C)c1C(=O)N1CCN(c2ccc(Cl)nn2)C(=O)C1 to have a higher MR value.,Cc1noc(C)c1C(=O)N1CC(=O)N(c2ccc(Cl)nn2)C(N)C1 @@ -5673,8 +5673,8 @@ AtomNum,"There is a molecule with 23 carbon atoms, 12 oxygen atoms, 1 sulfur ato BondNum,"The molecule consists of 13 single bonds, 2 double bonds, 5 rotatable bonds, and 12 aromatic bonds.",Cc1cccc(C)c1OC(=O)CC(C(=O)OC(C)(C)C)c1ccccc1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 hydroxyl group, and 1 amide group.",O=C(COc1ccc2c(c1)CCCC2)NN=Cc1ccccc1O AddComponent,Modify the molecule CCC1CCCCC1OCc1nc2c(N)cccc2o1 by adding a carboxyl.,CCC1(C(=O)O)CCCCC1OCc1nc2c(N)cccc2o1 -SubComponent,Please substitute a O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 in the molecule halo with a aldehyde.,CC(=O)c1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccccc1F -DelComponent,Remove a CC1(O)CC23CC1CCC2C(C)(O)C1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(C)(C)C1(O)C(O)C3 from the molecule hydroxyl.,CC1(O)CC23CCC4(O)C(C(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C(C)(O)C2CCC1C3 +SubComponent,Please substitute a halo in the molecule O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 with a aldehyde.,CC(=O)c1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccccc1F +DelComponent,Remove a hydroxyl from the molecule CC1(O)CC23CC1CCC2C(C)(O)C1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(C)(C)C1(O)C(O)C3.,CC1(O)CC23CCC4(O)C(C(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C(C)(O)C2CCC1C3 LogP,Please optimize the molecule CCC(O)(CC)C(O)Cc1cc(F)ccc1C to have a lower LogP value.,CCC(O)(CC)C(O)Cc1c(C)ccc(F)c1O MR,Optimize the molecule CCCCCC=CC(Sc1ccccc1)C1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(O)C1CC=CCCCC(=O)[O-] to have a higher MR value.,CCCCCC=CC(Sc1ccccc1)C1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(NO)C1CC=CCCCC(=O)[O-] QED,Modify the molecule Cc1cc(C)c(C(N)=S)c(Nc2ccnn2C(C)C)n1 to increase its QED value.,Cc1cc(C)c(C(N)=S)c(-c2ccnn2C(C)C)n1 @@ -5683,7 +5683,7 @@ BondNum,"Please generate a molecule composed of 14 single bonds, 2 rotatable bon FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 ketone group, 1 ester group, 2 amide groups, and 2 halo groups.",O=C(COC(=O)c1ccc(N2C(=O)CC([NH2+]CCc3c[nH]c4ccccc34)C2=O)cc1)c1ccc(Cl)c(Cl)c1 AddComponent,Please add a benzene ring to the molecule COC(=O)C(Nc1nc(N)nc(Cl)c1N=Nc1ccc(Cl)cc1)C(=O)CSSCC(=O)C(Nc1nc(N)nc(Cl)c1N=Nc1ccc(Cl)cc1)C(=O)OC.,COC(=O)C(Nc1nc(N)nc(Cl)c1N=Nc1ccc(Cl)cc1)C(=O)CSSCC(=O)C(Nc1nc(N)nc(Cl)c1N=Nc1ccc(Cl)cc1)C(=O)OCc1ccccc1 SubComponent,Modify the molecule Cn1c(C(=O)Nc2ccc(Cl)cc2-c2nn[n-]n2)cc2cccc(-c3ccccc3F)c21 by substituting a halo with a thiol.,Cn1c(C(=O)Nc2ccc(S)cc2-c2nn[n-]n2)cc2cccc(-c3ccccc3F)c21 -DelComponent,Modify the molecule amine by removing a CCN(C)C(=O)c1c(Nc2ccc(C[NH+]3CCN(C)CC3)cn2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F.,CCN(C)C(=O)c1c(Oc2cc(F)c3[nH]c(C)cc3c2F)ncnc1-c1ccc(C[NH+]2CCN(C)CC2)cn1 +DelComponent,Modify the molecule CCN(C)C(=O)c1c(Nc2ccc(C[NH+]3CCN(C)CC3)cn2)ncnc1Oc1cc(F)c2[nH]c(C)cc2c1F by removing a amine.,CCN(C)C(=O)c1c(Oc2cc(F)c3[nH]c(C)cc3c2F)ncnc1-c1ccc(C[NH+]2CCN(C)CC2)cn1 LogP,Modify the molecule CC(C)c1ccc(C(Cl)C(C(F)(F)F)C(F)(F)F)cc1 to increase its LogP value.,CC(C)c1ccc(C(Cl)C(c2ccccc2)(C(F)(F)F)C(F)(F)F)cc1 MR,Modify the molecule C1=CCC(CNc2cccc(-n3cnnc3)c2)CC1 to increase its MR value.,Nc1nncn1-c1cccc(NCC2CC=CCC2)c1 QED,Optimize the molecule O=NC(CCC(=O)[O-])c1ccc(-c2ncc(Cl)s2)cc1 to have a lower QED value.,O=NC(CCC(=O)[O-])c1ccc(-c2nccs2)cc1 @@ -5691,7 +5691,7 @@ AtomNum,"Please generate a molecule with 21 carbon atoms, 2 oxygen atoms, and 4 BondNum,"There is a molecule composed of 9 single bonds, 2 double bonds, 3 rotatable bonds, and 18 aromatic bonds.",CCc1ccc(-c2ccc3c(c2)-c2cc(CC)ccc2C(=O)C3=O)cc1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 hydroxyl group, and 2 ketone groups.",O=C1CC2(CC[NH+](CCCn3cc(C(=O)c4ccccc4)c4cccc(O)c43)CC2)Oc2ccccc21 AddComponent,Modify the molecule Cc1cccnc1C[NH+]1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1nc(OC(=O)[O-])ccc12 by adding a carboxyl.,Cc1ccc(C(=O)O)nc1C[NH+]1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1nc(OC(=O)[O-])ccc12 -SubComponent,Modify the molecule hydroxyl by substituting a O=C(P(=O)(O)O)[P+](O)(O)O with a nitrile.,N#CP(=O)(O)C(=O)[P+](O)(O)O +SubComponent,Modify the molecule O=C(P(=O)(O)O)[P+](O)(O)O by substituting a hydroxyl with a nitrile.,N#CP(=O)(O)C(=O)[P+](O)(O)O DelComponent,Remove a amide from the molecule COc1ccc2cc(C)c3nn(CC(=O)N(C)C4CCCCC4)c(=O)n3c2c1.,COc1ccc2cc(C)c3nn(C4(C)CCCCC4)c(=O)n3c2c1 LogP,Modify the molecule CC(C)NS(=O)(=O)c1ccccc1NCCCC[NH+](C)C to decrease its LogP value.,CC(C)NS(=O)(=O)c1ccc(O)cc1NCCCC[NH+](C)C MR,Modify the molecule Cc1cccc(CCC(O)c2cccc(C)c2C)c1 to have a higher MR value.,Cc1cccc(CCC(C#N)c2cccc(C)c2C)c1 @@ -5709,7 +5709,7 @@ AtomNum,"The molecule is composed of 15 carbon atoms, 3 oxygen atoms, and 2 nitr BondNum,"The molecule consists of 11 single bonds, 7 rotatable bonds, and 9 aromatic bonds.",COCC([NH2+]Cc1c(OC)nc2sccn12)C(C)C FunctionalGroup,"The molecule is composed of 1 amide group, and 2 halo groups.",CC(=O)Nc1ccc(Cl)nc1F AddComponent,Add a hydroxyl to the molecule O=C(NC1CCCN(C(=O)N2CCCCCC2)C1)c1cccnc1.,O=C(NC1(O)CCCN(C(=O)N2CCCCCC2)C1)c1cccnc1 -SubComponent,Please substitute a Cc1cc(CCl)ccc1N(C)Cc1ccc(Cl)s1 in the molecule halo with a hydroxyl.,Cc1cc(CO)ccc1N(C)Cc1ccc(Cl)s1 +SubComponent,Please substitute a halo in the molecule Cc1cc(CCl)ccc1N(C)Cc1ccc(Cl)s1 with a hydroxyl.,Cc1cc(CO)ccc1N(C)Cc1ccc(Cl)s1 DelComponent,Please remove a halo from the molecule O=C([O-])c1ccc(C(F)(F)F)nc1NC1CCSCC1.,O=C([O-])c1ccc(C(F)F)nc1NC1CCSCC1 LogP,Modify the molecule CC[NH+](CC(=O)c1cccc(F)c1)Cc1ccccn1 to have a lower LogP value.,CC[NH+](CC(=O)c1ccccc1)Cc1ccccn1 MR,Please modify the molecule O=C([O-])c1ccc(C2(NS(=O)(=O)c3ccc(Br)cc3)Cc3ccccc3N2)cc1 to decrease its MR value.,ONc1ccc(S(=O)(=O)NC2(c3ccc(C(=O)[O-])cc3)Cc3ccccc3N2)cc1 @@ -5718,7 +5718,7 @@ AtomNum,"The molecule consists of 24 carbon atoms, 5 oxygen atoms, and 2 nitroge BondNum,"There is a molecule composed of 12 single bonds, 1 double bond, and 6 rotatable bonds.",CCN(CC)C(=O)N(CC)CCOC FunctionalGroup,"There is a molecule consisting of 1 hydroxyl group, and 2 amine groups.",CC(CC(N)=[NH+]O)[NH2+]CC1CCOCC1 AddComponent,Please add a aldehyde to the molecule CCCC(C)Nc1ccc(C)cc1.,Cc1ccc(NC(C)CCCCC=O)cc1 -SubComponent,Modify the molecule halo by substituting a COc1cc(C=C2SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 with a aldehyde.,CC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)c(OC)c3)C2=O)cc1Cl +SubComponent,Modify the molecule COc1cc(C=C2SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(CN2C(=O)SC(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)c(OC)c3)C2=O)cc1Cl DelComponent,Remove a amide from the molecule Cc1nn(C)c(C)c1C1C(NC(=O)N2CCC(C)CC(C)C2)CC(=O)N1C.,Cc1nn(C)c(C)c1CC(C)NC(=O)N1CCC(C)CC(C)C1 LogP,Please modify the molecule CC(=O)c1ccccc1C(=O)N1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2c[nH]c3ccccc23)C1 to decrease its LogP value.,CC(=O)c1ccccc1C(=O)N1CCN(C(=O)c2cc(C(F)F)cc(C(F)(F)F)c2)C(Cc2c[nH]c3ccccc23)C1 MR,Optimize the molecule CNc1ccc2c(c1)N(C(C)C)C(=O)C(C)S2 to have a higher MR value.,CC1Sc2ccc(NCO)cc2N(C(C)C)C1=O @@ -5727,7 +5727,7 @@ AtomNum,"The molecule contains 20 carbon atoms, 3 oxygen atoms, 2 nitrogen atoms BondNum,"Please generate a molecule consisting 5 single bonds, 2 double bonds, 2 rotatable bonds, and 6 aromatic bonds.",NC(=O)C=Cc1c(O)cccc1Cl FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amine group, 1 halo group, and 1 sulfone group.",COc1ccc(S(=O)(=O)Nc2c(C(=O)[O-])[nH]c3ccc(F)cc23)cc1 AddComponent,Modify the molecule C=C(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](OC)(OC)OC by adding a hydroxyl.,C=C(C)C(=O)OC(O)CC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](OC)(OC)OC -SubComponent,Modify the molecule halo by substituting a COC(C)C(O)c1ccccc1Cl with a carboxyl.,COC(C)C(O)c1ccccc1C(=O)[OH] +SubComponent,Modify the molecule COC(C)C(O)c1ccccc1Cl by substituting a halo with a carboxyl.,COC(C)C(O)c1ccccc1C(=O)[OH] DelComponent,Modify the molecule O=C(NO)c1cc(-c2ccc(C#CC#CC3CC(CO)C3)cc2)nc2cc[n+](O)cc12 by removing a benzene ring.,O=C(NO)c1cc(C#CC#CC2CC(CO)C2)nc2cc[n+](O)cc12 LogP,Optimize the molecule CC(O)c1cccc(N2CCC(Cc3ccc(Cl)cc3)(C(=O)[O-])CC2)n1 to have a lower LogP value.,CC(O)c1cccc(N2CCC(Cc3ccccc3)(C(=O)[O-])CC2)n1 MR,Please optimize the molecule CC([NH2+]C(c1ccccc1)C(C)C)c1ccc(Br)cc1F to have a lower MR value.,CC([NH2+]C(c1ccccc1)C(C)C)c1ccc(C#N)cc1F @@ -5736,8 +5736,8 @@ AtomNum,"The molecule contains 13 carbon atoms, and 11 oxygen atoms.",COC1(CO)OC BondNum,"There is a molecule with 25 single bonds, 3 double bonds, 3 triple bonds, 10 rotatable bonds, and 6 aromatic bonds.",CCCCN(CCCC)c1ccc(C=CC2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)c(OC)c1 FunctionalGroup,"The molecule consists of 1 amide group, and 1 sulfone group.",CS(=O)(=O)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 AddComponent,Please add a amine to the molecule CCOOCCN(CP(=O)(OCC)OCC)P(=O)([O-])OCC1OC(n2cnc3c(N)ncnc32)CC1O.,CCOOCCN(CP(=O)(OCC)OCC)P(=O)([O-])OCC1OC(N)(n2cnc3c(N)ncnc32)CC1O -SubComponent,Please substitute a COCCC([NH3+])C(=O)Nc1ccc(OCC(F)(F)F)cc1 in the molecule halo with a nitrile.,COCCC([NH3+])C(=O)Nc1ccc(OCC(F)(F)C#N)cc1 -DelComponent,Please remove a O=C1SC(=Cc2cccc(Cl)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-] from the molecule nitro.,O=C1SC(=Cc2cccc(Cl)c2)C(=O)N1Cc1([O-])cccc-1O +SubComponent,Please substitute a halo in the molecule COCCC([NH3+])C(=O)Nc1ccc(OCC(F)(F)F)cc1 with a nitrile.,COCCC([NH3+])C(=O)Nc1ccc(OCC(F)(F)C#N)cc1 +DelComponent,Please remove a nitro from the molecule O=C1SC(=Cc2cccc(Cl)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-].,O=C1SC(=Cc2cccc(Cl)c2)C(=O)N1Cc1([O-])cccc-1O LogP,Please modify the molecule Cc1cc(C)cc(N(C)C(=O)C2CC23CC[NH2+]CC3)c1 to decrease its LogP value.,Cc1cc(C)cc(N(C)C(=O)C2CC23CC[NH2+]C(O)C3)c1 MR,Please modify the molecule Cc1cc(N)c(Cl)cc1N(C)CC(C)C#N to increase its MR value.,Cc1cc(N)c(Cl)cc1N(C)CC(C#N)CO QED,Modify the molecule O=C([O-])C1CCc2cccc(O)c2N1 to increase its QED value.,O=C([OH])c1cccc2c1NC(C(=O)[O-])CC2 @@ -5746,7 +5746,7 @@ BondNum,"Please generate a molecule composed of 9 single bonds, 3 double bonds, FunctionalGroup,"The molecule consists of 1 benzene ring group, and 2 amine groups.",CCc1cc(C(NN)c2ccc(C)c(C)c2)n(CC)n1 AddComponent,Modify the molecule CC(C)COCCn1c(C(C)Cl)nc2cnccc21 by adding a hydroxyl.,CC(C)COCCn1c(C(C)Cl)nc2cnc(O)cc21 SubComponent,Modify the molecule CC(C)C(=O)NC(C)c1ccc(NS(C)(=O)=O)c(F)c1 by substituting a halo with a hydroxyl.,CC(C)C(=O)NC(C)c1ccc(NS(C)(=O)=O)c(O)c1 -DelComponent,Modify the molecule benzene ring by removing a CCOC(=O)c1cnc(SC)nc1C(=O)c1cccc(C[NH+]2CCCCC2)c1.,CCOC(=O)c1cnc(SC)nc1C(=O)C[NH+]1CCCCC1 +DelComponent,Modify the molecule CCOC(=O)c1cnc(SC)nc1C(=O)c1cccc(C[NH+]2CCCCC2)c1 by removing a benzene ring.,CCOC(=O)c1cnc(SC)nc1C(=O)C[NH+]1CCCCC1 LogP,Modify the molecule NC(=O)c1ccc(NC(=O)COC(=O)C2CCCCC2)cc1 to decrease its LogP value.,NC(=O)NC(=O)COC(=O)C1CCCCC1 MR,Modify the molecule CC[NH2+]CC(C)(CCOC)C1CC1 to increase its MR value.,COCCC(C)(C[NH2+]C(C)O)C1CC1 QED,Modify the molecule CC(C)N(C)c1cncc(CCl)n1 to have a lower QED value.,CC(C)N(C)c1cncc(CNO)n1 @@ -5763,7 +5763,7 @@ AtomNum,"The molecule consists of 20 carbon atoms, 1 oxygen atom, 4 nitrogen ato BondNum,"There is a molecule composed of 10 single bonds, 2 double bonds, 1 triple bond, 7 rotatable bonds, and 17 aromatic bonds.",N#CC(=Cc1ccc(OCc2ccccc2)c(Br)c1)C(=O)NCc1ccco1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 amide group, and 1 halo group.",CN(Cc1ccc(F)cc1)C(=O)c1nc[nH]c1C(=O)[O-] AddComponent,Modify the molecule CCOC(=O)C1=NN(N=O)C2C(=O)N(c3cc(C)cc(C)c3)C(=O)C12 by adding a amine.,CCOC(=O)C1=NN(N=O)C2C(=O)N(c3cc(C)cc(C)c3N)C(=O)C12 -SubComponent,Please substitute a NC(=[NH+]O)C(COCc1ccccc1)NC(=O)[O-] in the molecule hydroxyl with a nitrile.,N#C[NH+]=C(N)C(COCc1ccccc1)NC(=O)[O-] +SubComponent,Please substitute a hydroxyl in the molecule NC(=[NH+]O)C(COCc1ccccc1)NC(=O)[O-] with a nitrile.,N#C[NH+]=C(N)C(COCc1ccccc1)NC(=O)[O-] DelComponent,Please remove a benzene ring from the molecule CCN(c1ccc(NC(=O)COC(=O)C(CO)NC(=O)c2ccccc2)cc1)C(C)C.,CCN(NC(=O)COC(=O)C(CO)NC(=O)c1ccccc1)C(C)C LogP,Please modify the molecule O=C([O-])c1cn(Cc2ccc3c(c2)CC(O)CC3)c2cccc(F)c2c1=O to increase its LogP value.,O=C([O-])c1cn(Cc2ccc3c(c2)CC(O)(c2ccccc2)CC3)c2cccc(F)c2c1=O MR,Modify the molecule CC(CC#N)NC(=O)C(C)(C)C(C)(C)[NH3+] to have a higher MR value.,CC(NC(=O)C(C)(C)C(C)(C)[NH3+])C(C#N)c1ccccc1 @@ -5772,7 +5772,7 @@ AtomNum,"The molecule is composed of 17 carbon atoms, 4 oxygen atoms, 3 nitrogen BondNum,"Please generate a molecule with 16 single bonds, 4 double bonds, 6 rotatable bonds, and 11 aromatic bonds.",CCOc1cc(C=C2SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1O FunctionalGroup,There is a molecule consisting of and 4 ester groups.,CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)c1nnc2n(C(C)=O)c(=O)cc(C)n12 AddComponent,Modify the molecule CCOc1ccccc1C(=O)NC(C)C1CCCO1 by adding a amine.,CCOc1ccccc1C(=O)NC(C)C1CCC(N)O1 -SubComponent,Modify the molecule halo by substituting a COc1ccc(C(=O)C2=C(OCc3ccccc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccccc2)cc1 with a carboxyl.,COc1ccc(C(=O)C2=C(OCc3ccccc3)C(=O)N(c3ccc(C(F)(F)C(=O)[OH])cc3)C2c2ccccc2)cc1 +SubComponent,Modify the molecule COc1ccc(C(=O)C2=C(OCc3ccccc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccccc2)cc1 by substituting a halo with a carboxyl.,COc1ccc(C(=O)C2=C(OCc3ccccc3)C(=O)N(c3ccc(C(F)(F)C(=O)[OH])cc3)C2c2ccccc2)cc1 DelComponent,Remove a amine from the molecule CC(C)Cc1nnc(NC2C(C)CCCC2C)s1.,CC(C)Cc1nnc(C2C(C)CCCC2C)s1 LogP,Modify the molecule C=CC(=O)Nc1cccc(N(C(=O)NCc2ccc(F)c(C)c2)c2cc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)ncn2)c1 to increase its LogP value.,COc1cc(N2CC[NH+](C)CC2)ccc1Nc1cc(N(C(=O)NCc2ccc(F)c(C)c2)c2cccc(C)c2)ncn1 MR,Please modify the molecule CC(c1ccc(C#CCO)cc1)N1CCCCCC1=O to increase its MR value.,CC(=O)CC#Cc1ccc(C(C)N2CCCCCC2=O)cc1 @@ -5782,7 +5782,7 @@ BondNum,"The molecule is composed of 12 single bonds, 2 rotatable bonds, and 6 a FunctionalGroup,"The molecule is composed of 1 ketone group, and 1 ester group.",CCOC(=O)C1CC=CCCCCCCC=CCCC1=O AddComponent,Add a benzene ring to the molecule CC1CCC2C(=O)NC(=O)C12.,CC1CCC2(c3ccccc3)C(=O)NC(=O)C12 SubComponent,Substitute a halo in the molecule Cc1ccnc(N2CCN(C(=O)C=CC(F)(F)F)CC2)c1 with a nitrile.,Cc1ccnc(N2CCN(C(=O)C=CC(F)(F)C#N)CC2)c1 -DelComponent,Modify the molecule benzene ring by removing a CC[NH+](CC)CCCN(CCC[NH+](CC)CC)C(=O)c1ccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)OC)ccc23)cc1.,CC[NH+](CC)CCCN(CCC[NH+](CC)CC)C(=O)N=C(c1ccccc1)c1c(O)[nH]c2cc(C(=O)OC)ccc12 +DelComponent,Modify the molecule CC[NH+](CC)CCCN(CCC[NH+](CC)CC)C(=O)c1ccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)OC)ccc23)cc1 by removing a benzene ring.,CC[NH+](CC)CCCN(CCC[NH+](CC)CC)C(=O)N=C(c1ccccc1)c1c(O)[nH]c2cc(C(=O)OC)ccc12 LogP,Optimize the molecule CCNC(=[NH+]CCNC(=O)c1ccccc1F)N(C)Cc1cc(Cl)cn1C to have a lower LogP value.,CCNC(=[NH+]CCNC(=O)c1ccccc1C(=O)[OH])N(C)Cc1cc(Cl)cn1C MR,Please modify the molecule COc1ccc(Br)cc1C1Nc2ccccc2C(=O)N1C to decrease its MR value.,COc1ccc(Br)cc1C1c2ccccc2C(=O)N1C QED,Please optimize the molecule CCc1cc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C[NH+]2CCC([NH+]3CCCCC3)CC2)cc(CC)c1CC to have a higher QED value.,CCC(C)C(CC)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCC([NH+]2CCCCC2)CC1 @@ -5800,7 +5800,7 @@ BondNum,"Please generate a molecule with 18 single bonds, 1 double bond, 4 rotat FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 1 halo group.",COC1CCCOC12CCN(C(=O)CCc1cccc(F)c1)CC2 AddComponent,Modify the molecule O=C(CCC1CCCC1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 by adding a benzene ring.,O=C(CCC1CCCC1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OC(c2ccccc2)CCO3)cc1 SubComponent,Please substitute a hydroxyl in the molecule OB(O)c1ccc2csnc2c1 with a aldehyde.,CC(=O)B(O)c1ccc2csnc2c1 -DelComponent,Remove a CC([NH2+]CCSCCCO)c1ccc(Br)cc1Br from the molecule halo.,CC([NH2+]CCSCCCO)c1ccccc1Br +DelComponent,Remove a halo from the molecule CC([NH2+]CCSCCCO)c1ccc(Br)cc1Br.,CC([NH2+]CCSCCCO)c1ccccc1Br LogP,Please modify the molecule CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(F)(F)CC3)ncn1)NN2 to decrease its LogP value.,CC(C)Oc1ccc2c(c1)C(c1cc(N3CCC(F)(C#N)CC3)ncn1)NN2 MR,Please optimize the molecule CC(Oc1cccc2ccccc12)C(=O)Nc1ccc(CC#N)cc1 to have a lower MR value.,Cc1ccc(NC(=O)C(C)Oc2cccc3ccccc23)cc1 QED,Modify the molecule CSCCSc1ccc(SCCSC)cc1 to have a lower QED value.,CSCCSSCCSC @@ -5818,7 +5818,7 @@ BondNum,"The molecule is composed of 14 single bonds, 3 double bonds, 6 rotatabl FunctionalGroup,Please generate a molecule with and 1 nitrile group.,CCc1c[nH+]c(CC)n1C#N AddComponent,Modify the molecule Cn1cc(-c2ccc(Cc3[nH]nc4ccc(NS(C)(=O)=O)cc34)cc2)cn1 by adding a amine.,Cn1cc(-c2ccc(Cc3[nH]nc4ccc(NS(C)(=O)=O)cc34)c(N)c2)cn1 SubComponent,Please substitute a hydroxyl in the molecule CC(CCO)Sc1cc(S(=O)(=O)N(C)C)ccc1N with a carboxyl.,CC(CCC(=O)[OH])Sc1cc(S(=O)(=O)N(C)C)ccc1N -DelComponent,Modify the molecule benzene ring by removing a CC(C)CC([NH2+]Cc1cocn1)c1ccccc1.,CC(C)CC[NH2+]Cc1cocn1 +DelComponent,Modify the molecule CC(C)CC([NH2+]Cc1cocn1)c1ccccc1 by removing a benzene ring.,CC(C)CC[NH2+]Cc1cocn1 LogP,Modify the molecule CC(=O)NC1C(O)OC(COC2OC(C)C(O)C(O)C2O)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(C)C(O)C(O)C5O)C4NC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(OC5OC(COC6(C(=O)[O-])CC(O)C(O)C(C(O)C(O)CO)O6)C(O)C(O)C5O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C1O to have a higher LogP value.,CC(=O)NC1C(OC2C(OC3C(O)C(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(OC5OC(C)C(O)C(O)C5O)C4NC(C)=O)OC(OC4C(CO)OC(OC5C(O)CC(O)OC5COC5OC(C)C(O)C(O)C5O)C(NC(C)=O)C4O)C3O)OC(CO)C(O)C2O)OC(CO)C(OC2OC(COC3(C(=O)[O-])CC(O)C(O)C(C(O)C(O)CO)O3)C(O)C(O)C2O)C1O MR,Modify the molecule Cc1cccc(C)c1NC(=O)C[NH+](C)C(C)c1ccccc1Cl to decrease its MR value.,Cc1cccc(C)c1NC(=O)C[NH+](C)C(C)c1ccccc1 QED,Please optimize the molecule CC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2OC2(C)c2ccccc2)C1 to have a lower QED value.,CC1CCC(C(C)(C)c2ccccc2)C(OC(=O)C2OC2(C)c2ccccc2CC=O)C1 @@ -5835,8 +5835,8 @@ AtomNum,"There is a molecule consisting of 15 carbon atoms, 2 oxygen atoms, and BondNum,"The molecule has 9 single bonds, 4 rotatable bonds, and 49 aromatic bonds.",CC1(C)c2ccccc2-c2nc(-c3cccc(-c4nc5ccccc5o4)c3)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c21 FunctionalGroup,"Please generate a molecule with 1 amide group, and 1 sulfone group.",CC(C)c1cc(C(=O)N2CCC(C)S(=O)(=O)CC2)c2ccccc2n1 AddComponent,Add a hydroxyl to the molecule CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(CO)COC4(C(=O)[O-])CC(O)C(NC(=O)CO)C(C(O)C(O)COC(C)=O)O4)O3)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC.,CCCCCCCCCCCCCC=CC(O)(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(CO)COC4(C(=O)[O-])CC(O)C(NC(=O)CO)C(C(O)C(O)COC(C)=O)O4)O3)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC -SubComponent,Modify the molecule halo by substituting a COc1ccc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)cc1S(=O)(=O)NC1CC1 with a nitrile.,COc1ccc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C#N)cc1S(=O)(=O)NC1CC1 -DelComponent,Modify the molecule benzene ring by removing a Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1.,Cc1ccc(S(=O)(=O)N(C)Cc2nc(C)no2)cc1 +SubComponent,Modify the molecule COc1ccc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)cc1S(=O)(=O)NC1CC1 by substituting a halo with a nitrile.,COc1ccc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C#N)cc1S(=O)(=O)NC1CC1 +DelComponent,Modify the molecule Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1 by removing a benzene ring.,Cc1ccc(S(=O)(=O)N(C)Cc2nc(C)no2)cc1 LogP,Optimize the molecule CCOC1CC(NC(NCCCCn2cnnc2)=[NH+]C)C12CCCC2 to have a higher LogP value.,CCOC1CC(NC(CCCCn2cnnc2)=[NH+]C)C12CCCC2 MR,Optimize the molecule COC(=O)c1nnn(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(CO)cc1 to have a higher MR value.,COC(=O)c1nnn(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(CNO)cc1 QED,Please modify the molecule Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C(C(=O)c3ccc(OC(F)F)cc3)C3CC[NH2+]CC3)cc2)cc1 to decrease its QED value.,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C(C(=O)c3ccc(OC(F)F)c(-c4ccccc4)c3)C3CC[NH2+]CC3)cc2)cc1 @@ -5844,7 +5844,7 @@ AtomNum,"The molecule consists of 37 carbon atoms, 6 oxygen atoms, and 5 nitroge BondNum,"There is a molecule consisting of 19 single bonds, 3 double bonds, 3 rotatable bonds, and 18 aromatic bonds.",CC(=O)NC1C[NH+](CC2Cc3ccccc3C2)CCC1=C1c2ccccc2C=Cc2ccccc21 FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 amide group, 1 amine group, 1 thioether group, 1 sulfide group, and 1 sulfone group.",CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 AddComponent,Modify the molecule O=S1(=O)CCCN1CCSc1nc2cc(Cl)ccc2o1 by adding a benzene ring.,O=S1(=O)CC(c2ccccc2)CN1CCSc1nc2cc(Cl)ccc2o1 -SubComponent,Please substitute a CC[NH2+]C1COc2c(Br)cc(Cl)c(F)c21 in the molecule halo with a carboxyl.,CC[NH2+]C1COc2c(C(=O)[OH])cc(Cl)c(F)c21 +SubComponent,Please substitute a halo in the molecule CC[NH2+]C1COc2c(Br)cc(Cl)c(F)c21 with a carboxyl.,CC[NH2+]C1COc2c(C(=O)[OH])cc(Cl)c(F)c21 DelComponent,Please remove a halo from the molecule CCc1ccsc1CNc1cc(C(=O)[O-])cc(Cl)n1.,CCc1ccsc1CNc1cc(C(=O)[O-])ccn1 LogP,Please modify the molecule COc1cccc(C=CNC(=O)Nc2ccccc2Br)c1 to increase its LogP value.,COc1cccc(C=CNC(=O)Nc2cccc(-c3ccccc3)c2Br)c1 MR,Please modify the molecule COc1ccc(C(O)c2cc(Cl)c(Br)s2)c(OC)c1OC to increase its MR value.,COc1cc(CC=O)c(C(O)c2cc(Cl)c(Br)s2)c(OC)c1OC @@ -5853,8 +5853,8 @@ AtomNum,"There is a molecule consisting of 7 carbon atoms, 1 oxygen atom, 2 nitr BondNum,"The molecule contains 14 single bonds, 2 double bonds, 4 rotatable bonds, and 5 aromatic bonds.",CCCC1(C(=O)[O-])CCCN(C(=O)c2cccn2C)C1 FunctionalGroup,The molecule has and 1 nitrile group.,N#CC1CCCC1NC(=O)N1CCCCC1c1ccn[nH]1 AddComponent,Add a benzene ring to the molecule Cc1cncn1C1CC[NH2+]CC1C.,Cc1cncn1C1CC[NH2+]CC1Cc1ccccc1 -SubComponent,Substitute a COc1ccc(S(=O)(=O)CC(=O)Nc2nc3c(C(F)(F)F)cccc3s2)cc1 in the molecule halo with a aldehyde.,CC(=O)C(F)(F)c1cccc2sc(NC(=O)CS(=O)(=O)c3ccc(OC)cc3)nc12 -DelComponent,Modify the molecule halo by removing a Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2ccc(Cl)cc2C(=O)NC2CCCC2)CC1.,Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2ccccc2C(=O)NC2CCCC2)CC1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)C(F)(F)c1cccc2sc(NC(=O)CS(=O)(=O)c3ccc(OC)cc3)nc12 +DelComponent,Modify the molecule Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2ccc(Cl)cc2C(=O)NC2CCCC2)CC1 by removing a halo.,Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2ccccc2C(=O)NC2CCCC2)CC1 LogP,Modify the molecule Cc1ccc(C(C)(C)COCCO)cc1 to have a lower LogP value.,CC(C)(C)COCCO MR,Modify the molecule C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N(CC)CC(C)C#N)c1 to decrease its MR value.,C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(CC)CC(C)C#N)c1 QED,Modify the molecule COC(=O)C(Cc1cccc(C#N)c1)C(C)NC(=O)c1ccc(-c2ccncc2)s1 to have a lower QED value.,COC(=O)C(Cc1cccc(Br)c1)C(C)NC(=O)c1ccc(-c2ccncc2)s1 @@ -5863,7 +5863,7 @@ BondNum,"The molecule is composed of 14 single bonds, 2 double bonds, 4 rotatabl FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 hydroxyl group, and 2 ester groups.",CCOc1ccc(C(=O)Oc2ccc(C(=O)OCCO)cc2)cc1 AddComponent,Modify the molecule O=c1nc(-c2ccco2)[nH]c2c1C[NH+](Cc1ccccc1OC(F)F)CC2 by adding a amine.,Nc1ccc(OC(F)F)c(C[NH+]2CCc3[nH]c(-c4ccco4)nc(=O)c3C2)c1 SubComponent,Modify the molecule Cc1cccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1C by substituting a halo with a nitrile.,Cc1cccc(NC(=O)CN(c2cccc(C#N)c2Cl)S(C)(=O)=O)c1C -DelComponent,Modify the molecule amine by removing a CCOC(=O)c1ccc(NC(=S)NCCN2C(=O)CSC2=O)cc1.,CCOC(=O)c1ccc(C(=S)NCCN2C(=O)CSC2=O)cc1 +DelComponent,Modify the molecule CCOC(=O)c1ccc(NC(=S)NCCN2C(=O)CSC2=O)cc1 by removing a amine.,CCOC(=O)c1ccc(C(=S)NCCN2C(=O)CSC2=O)cc1 LogP,Modify the molecule COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nc(C)cs4)C3c3ccc(F)cc3)oc12 to have a lower LogP value.,COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4nc(C)cs4)C3F)oc12 MR,Modify the molecule COC(=O)c1ccc(COc2ccccc2-c2csc(NC(C)=O)n2)cc1 to have a lower MR value.,COC(=O)c1ccc(COc2csc(NC(C)=O)n2)cc1 QED,Please modify the molecule CC(C)CCCC(C)C1CCC2C3CCC4CC(C)(O)C(C)(O)CC4(C)C3CCC12C to decrease its QED value.,CC(C)CCCC(C)C1CCC2C3CCC4CC(C)(O)C(C)CC4(C)C3CCC12C @@ -5880,8 +5880,8 @@ AtomNum,"The molecule has 14 carbon atoms, 2 oxygen atoms, 1 nitrogen atom, and BondNum,"Please generate a molecule composed of 15 single bonds, 2 double bonds, 6 rotatable bonds, and 10 aromatic bonds.",O=C(CSc1nnc(NC(=O)c2ccc(Br)o2)s1)NC1CCCCC1 FunctionalGroup,The molecule has and 1 amide group.,O=C(c1n[nH]c2c1C[NH2+]CC2)N1CCCC1CC1CCCCC1 AddComponent,Modify the molecule Cc1ccc(-c2csc3nc(Cl)nc(N4CCCC4C(=O)[O-])c23)c(C)c1 by adding a amine.,Cc1ccc(-c2csc3nc(Cl)nc(N4CCC(N)C4C(=O)[O-])c23)c(C)c1 -SubComponent,Substitute a CC(Br)C[NH+](C)Cc1cc(F)ccc1Cl in the molecule halo with a aldehyde.,CC(=O)C(C)C[NH+](C)Cc1cc(F)ccc1Cl -DelComponent,Modify the molecule halo by removing a Clc1cnc2cnc(Cl)nc2c1.,Clc1ncc2ncccc2n1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)C(C)C[NH+](C)Cc1cc(F)ccc1Cl +DelComponent,Modify the molecule Clc1cnc2cnc(Cl)nc2c1 by removing a halo.,Clc1ncc2ncccc2n1 LogP,Please modify the molecule CCCOCCC(C[NH3+])(C(=O)OC)c1ccc(C)cc1 to decrease its LogP value.,CCCOCCC(C)(C[NH3+])C(=O)OC MR,Modify the molecule CCC(C)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CC)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C to have a higher MR value.,CCC(C)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC(C)CC)COP(=O)([O-])OCC(S)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C QED,Modify the molecule O=C(CSc1cnc2ccccc2n1)c1ccc(Cl)c(Cl)c1 to have a higher QED value.,O=C(CSc1cnc2ccccc2n1)c1cccc(Cl)c1 @@ -5889,7 +5889,7 @@ AtomNum,"The molecule is composed of 14 carbon atoms, 5 oxygen atoms, and 1 fluo BondNum,"There is a molecule composed of 19 single bonds, 1 double bond, 12 rotatable bonds, and 11 aromatic bonds.",CCNC(NCCCc1c(C)noc1C)=[NH+]Cc1ccc(C)cc1OCCOCC FunctionalGroup,"There is a molecule composed of 1 ester group, 1 amine group, and 1 halo group.",CCOC(=O)C1CCNc2[nH+]cc(Cl)n21 AddComponent,Add a hydroxyl to the molecule CCCC(c1nnnn1CCOC)[NH+]1CCN(c2ccccc2F)CC1.,CCCC(c1nnnn1CC(O)OC)[NH+]1CCN(c2ccccc2F)CC1 -SubComponent,Substitute a [N-]=[N+]=C1CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1O in the molecule hydroxyl with a halo.,[N-]=[N+]=C1CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1Cl +SubComponent,Substitute a hydroxyl in the molecule with a halo.,[N-]=[N+]=C1CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1Cl DelComponent,Please remove a halo from the molecule CCn1ncc(Br)c1C1CC(C)CCC1C[NH2+]C.,CCn1nccc1C1CC(C)CCC1C[NH2+]C LogP,Modify the molecule CCC(C)NC(=O)c1cccc(C)c1NC(=O)CCNC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)NC3CCCC3)ccc2C)CC1 to have a higher LogP value.,CCC(C)NC(=O)c1cccc(C)c1NC(=O)CCC1CC[NH+](C(C)C(=O)Nc2cc(C(=O)NC3CCCC3)ccc2C)C1 MR,Please modify the molecule CC(C)N(CCC(N)=S)C(=O)c1ccc(F)c(Br)c1 to increase its MR value.,CC(C)N(CCC(N)=S)C(=O)c1cccc(Br)c1 @@ -5925,8 +5925,8 @@ AtomNum,"The molecule contains 14 carbon atoms, 4 oxygen atoms, and 3 nitrogen a BondNum,"There is a molecule composed of 11 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",CN(Cc1ccc(Br)cc1)C(=O)c1cc(Br)cn1C1CC1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 2 halo groups.",CC[NH2+]C(c1ccn(Cc2cccc(F)c2Cl)c1)C(C)C AddComponent,Modify the molecule CCC(C)C([NH3+])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)[O-] by adding a hydroxyl.,CCC(C)C([NH3+])C(=O)NC(CCC(O)[NH+]=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CS)C(=O)[O-] -SubComponent,Please substitute a Cc1cc(F)ccc1C=C(CCl)C(C)C in the molecule halo with a nitrile.,Cc1cc(C#N)ccc1C=C(CCl)C(C)C -DelComponent,Modify the molecule hydroxyl by removing a O=C(Cn1cc(Cl)ccc1=O)c1c(O)oc2cccc[n+]12.,O=C(Cn1cc(Cl)ccc1=O)c1coc2cccc[n+]12 +SubComponent,Please substitute a halo in the molecule Cc1cc(F)ccc1C=C(CCl)C(C)C with a nitrile.,Cc1cc(C#N)ccc1C=C(CCl)C(C)C +DelComponent,Modify the molecule O=C(Cn1cc(Cl)ccc1=O)c1c(O)oc2cccc[n+]12 by removing a hydroxyl.,O=C(Cn1cc(Cl)ccc1=O)c1coc2cccc[n+]12 LogP,Please modify the molecule S=C1COc2c(ccc(Cl)c2Br)N1 to decrease its LogP value.,Oc1ccc2c(c1Br)OCC(=S)N2 MR,Please modify the molecule CC1(NS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1 to increase its MR value.,CC1(NS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)CC1O QED,Please modify the molecule CCNc1cncc(Oc2cccc(CO)c2)c1 to decrease its QED value.,CCNc1cncc(OCO)c1 @@ -5934,7 +5934,7 @@ AtomNum,"The molecule has 7 carbon atoms, 4 oxygen atoms, and 2 nitrogen atoms." BondNum,"Please generate a molecule composed of 33 single bonds, 5 double bonds, and 16 rotatable bonds.",CCCCP(=O)([O-])C1=CC(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)CC1 FunctionalGroup,"There is a molecule consisting of 1 hydroxyl group, and 1 sulfide group.",CC(C)c1csc2nnc(CO)n12 AddComponent,Modify the molecule CCOC(=O)c1ccc(Nc2cnn(CC)c2)c(N)c1 by adding a hydroxyl.,CCOC(=O)c1cc(N)c(Nc2cnn(CC)c2)cc1O -SubComponent,Modify the molecule halo by substituting a Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3ccc(F)c(F)c3)CC2)cccc1C(=O)N1CCCCC1 with a hydroxyl.,Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3ccc(O)c(F)c3)CC2)cccc1C(=O)N1CCCCC1 +SubComponent,Modify the molecule Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3ccc(F)c(F)c3)CC2)cccc1C(=O)N1CCCCC1 by substituting a halo with a hydroxyl.,Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3ccc(O)c(F)c3)CC2)cccc1C(=O)N1CCCCC1 DelComponent,Remove a benzene ring from the molecule O=S(=O)(Cc1ccccc1C(c1ccccc1)c1ccccc1)N1CC[NH2+]CC1.,O=S(=O)(Cc1ccccc1Cc1ccccc1)N1CC[NH2+]CC1 LogP,Optimize the molecule CCCCCCCCCC(=O)OCC[NH+]1CCC(C2CC(Cl)=CC3=C2SC2C=CC(F)=CC2=CO3)CC1 to have a lower LogP value.,CCCCCCCCCC(=O)OCC[NH+]1CCC(C2CC(S)=CC3=C2SC2C=CC(F)=CC2=CO3)CC1 MR,Please optimize the molecule CCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cccc(C(=O)NCc4ccc(F)cc4)c3)C(C)C)CC2)c1 to have a higher MR value.,CCC(C)NC(=O)c1ccc(S)c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3cccc(C(=O)NCc4ccc(F)cc4)c3)C(C)C)CC2)c1 @@ -5952,8 +5952,8 @@ AtomNum,"Please generate a molecule consisting 12 carbon atoms, 2 nitrogen atoms BondNum,"There is a molecule with 11 single bonds, 4 rotatable bonds, and 6 aromatic bonds.",CCCCc1cc(CC)cc2c1CCCC2 FunctionalGroup,"The molecule consists of 3 benzene ring groups, 2 amide groups, and 1 halo group.",COc1cc(C=NNC(=O)C(=O)NCc2ccccc2)ccc1OCc1ccc(Cl)cc1 AddComponent,Add a hydroxyl to the molecule [NH3+]CCCc1cnn(Cc2cccc(Br)c2)c1.,[NH3+]CCCc1cnn(Cc2cc(Br)ccc2O)c1 -SubComponent,Please substitute a COC1CC([NH2+]CC(O)COCC(C)C)C1(C)C in the molecule hydroxyl with a halo.,COC1CC([NH2+]CC(I)COCC(C)C)C1(C)C -DelComponent,Remove a Cc1ccc(NCCc2nccs2)c(C(=O)[O-])c1 from the molecule benzene ring.,CN(CCc1nccs1)C(=O)[O-] +SubComponent,Please substitute a hydroxyl in the molecule COC1CC([NH2+]CC(O)COCC(C)C)C1(C)C with a halo.,COC1CC([NH2+]CC(I)COCC(C)C)C1(C)C +DelComponent,Remove a benzene ring from the molecule Cc1ccc(NCCc2nccs2)c(C(=O)[O-])c1.,CN(CCc1nccs1)C(=O)[O-] LogP,Optimize the molecule CC(C)(CCC#N)C[NH2+]CC(O)c1cc(Cl)c2c(c1)OCCO2 to have a higher LogP value.,CCC(C)(C)C[NH2+]CC(O)c1cc(Cl)c2c(c1)OCCO2 MR,Modify the molecule NC(=S)C[NH+]1CCC(NS(=O)(=O)c2ccccc2Br)CC1 to have a lower MR value.,NC(=S)C[NH+]1CCC(NS(=O)(=O)c2ccccc2C(=O)[OH])CC1 QED,Please modify the molecule O=C(Nc1ccc(CNS(=O)(=O)c2cccc(Cl)c2F)cc1)c1ccco1 to increase its QED value.,O=C(NCNS(=O)(=O)c1cccc(Cl)c1F)c1ccco1 @@ -5971,7 +5971,7 @@ BondNum,"Please generate a molecule consisting 13 single bonds, 1 double bond, 6 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 1 amide group.",CCOc1ccc(C(C)NC(=O)c2ccc3c(=O)n(CCCOC)c(=S)[nH]c3c2)cc1OCC AddComponent,Modify the molecule CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl by adding a aldehyde.,CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1c(Cl)ccc([N+](=O)[O-])c1CC=O SubComponent,Please substitute a halo in the molecule CSc1nc2nc(C)c(CC(=O)Nc3ccc(-n4cncn4)c(F)c3)c(C)n2n1 with a carboxyl.,CSc1nc2nc(C)c(CC(=O)Nc3ccc(-n4cncn4)c(C(=O)[OH])c3)c(C)n2n1 -DelComponent,Modify the molecule amine by removing a CCOC(=O)c1sc(Nc2ncccn2)nc1-c1cccc(C)n1.,CCOC(=O)c1sc(-c2ncccn2)nc1-c1cccc(C)n1 +DelComponent,Modify the molecule CCOC(=O)c1sc(Nc2ncccn2)nc1-c1cccc(C)n1 by removing a amine.,CCOC(=O)c1sc(-c2ncccn2)nc1-c1cccc(C)n1 LogP,Please optimize the molecule N#CC(=Cc1cc(Cl)c2c(c1)OCCCO2)c1nc2ccccc2[nH]1 to have a lower LogP value.,N#CC(=Cc1cc(Cl)c2c(c1)OCC(C#N)CO2)c1nc2ccccc2[nH]1 MR,Modify the molecule NC(=S)c1cccnc1Oc1ccc(F)c(C(F)(F)F)c1 to have a higher MR value.,NC(=S)c1cccnc1Oc1cc(-c2ccccc2)c(F)c(C(F)(F)F)c1 QED,Please optimize the molecule CC(=O)SCCCCCCCCCCCCN1C=CC(=CC(C#N)=c2ccc(=C(C#N)C#N)cc2)c2ccccc21 to have a higher QED value.,CC(=O)SCCCCCCCCCCCCN1C=C(O)C(=CC(C#N)=c2ccc(=C(C#N)C#N)cc2)c2ccccc21 @@ -5979,7 +5979,7 @@ AtomNum,"The molecule is composed of 14 carbon atoms, 1 oxygen atom, 2 nitrogen BondNum,"The molecule consists of 10 single bonds, 1 rotatable bond, and 6 aromatic bonds.",Cc1ccc(N2CCCC([NH3+])C2)c(Cl)c1 FunctionalGroup,There is a molecule with and 1 sulfide group.,CC(C)(C)c1coc(C2CCC[NH+](Cc3nnc(C4CC4)s3)C2)n1 AddComponent,Add a hydroxyl to the molecule CC(C(=O)c1cccc(Br)c1)C(=O)c1cn(C)nn1.,Cn1cc(C(=O)C(C)(O)C(=O)c2cccc(Br)c2)nn1 -SubComponent,Modify the molecule halo by substituting a O=C([O-])COc1ccc(Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)c(Cl)c1 with a nitrile.,N#Cc1ccc2c(Cc3ccc(OCC(=O)[O-])cc3Cl)cn(C(c3ccccc3)c3ccccc3)c2c1 +SubComponent,Modify the molecule O=C([O-])COc1ccc(Cc2cn(C(c3ccccc3)c3ccccc3)c3cc(Cl)ccc23)c(Cl)c1 by substituting a halo with a nitrile.,N#Cc1ccc2c(Cc3ccc(OCC(=O)[O-])cc3Cl)cn(C(c3ccccc3)c3ccccc3)c2c1 DelComponent,Remove a hydroxyl from the molecule CCCC[NH2+]C1C=CC(O)C(O)C1O.,CCCC[NH2+]C1C=CC(O)CC1O LogP,Please modify the molecule Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2cccc(Cl)c2C)CC1 to increase its LogP value.,CC(=O)c1ccc(CNC(=O)c2ccc(C)c(NC(=O)C(C)[NH+]3CCC(C(=O)Nc4cccc(Cl)c4C)CC3)c2)cc1 MR,Please optimize the molecule CC(C(=O)Nc1cccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2F)c1)n1cccn1 to have a higher MR value.,CC(C(=O)Nc1cccc(NS(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1)n1cccn1 @@ -5989,7 +5989,7 @@ BondNum,"There is a molecule consisting of 12 single bonds, 1 double bond, 1 tri FunctionalGroup,"Please generate a molecule with 1 nitro group, and 2 halo groups.",O=C([O-])C(F)(Br)[N+](=O)[O-] AddComponent,Please add a benzene ring to the molecule Cc1ccnc(N2C[NH2+][NH2+]C2)c1.,Cc1ccnc(N2C[NH2+][NH2+]C2)c1-c1ccccc1 SubComponent,Please substitute a halo in the molecule Cn1cc(C(=O)[O-])c2c(Br)cccc21 with a aldehyde.,CC(=O)c1cccc2c1c(C(=O)[O-])cn2C -DelComponent,Modify the molecule halo by removing a [NH3+]CCn1c(-c2ccncc2)nc2cc(F)ccc21.,[NH3+]CCn1c(-c2ccncc2)nc2ccccc21 +DelComponent,Modify the molecule [NH3+]CCn1c(-c2ccncc2)nc2cc(F)ccc21 by removing a halo.,[NH3+]CCn1c(-c2ccncc2)nc2ccccc21 LogP,Please optimize the molecule COc1cnn(C(C)C)c1C(=O)Cc1ccc(C)c(C)c1 to have a lower LogP value.,COc1cnn(C(C)C)c1C(=O)Cc1ccc(CO)c(C)c1 MR,Please optimize the molecule O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 to have a lower MR value.,O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2oc(-c3ccccc3Cl)nc2c1 QED,Modify the molecule O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)c1ccccc1Cl to have a higher QED value.,O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)c1ccccc1 @@ -5997,7 +5997,7 @@ AtomNum,"The molecule consists of 10 carbon atoms, 3 oxygen atoms, and 2 nitroge BondNum,"There is a molecule with 11 single bonds, 1 double bond, 5 rotatable bonds, and 6 aromatic bonds.",COc1ccccc1OCCC1=CC[NH2+]CC1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 amide group.",COC(C(=O)NC(C[NH3+])C1CCCC1)c1ccccc1 AddComponent,Please add a hydroxyl to the molecule CCc1nc2c(cnn2-c2ccccc2)c(=O)n1CCOC.,COCCn1c(C(C)O)nc2c(cnn2-c2ccccc2)c1=O -SubComponent,Modify the molecule hydroxyl by substituting a O=C(NCCC[NH+]1CCC(O)CC1)c1ccc(SC(F)F)cc1 with a carboxyl.,O=C(NCCC[NH+]1CCC(C(=O)[OH])CC1)c1ccc(SC(F)F)cc1 +SubComponent,Modify the molecule O=C(NCCC[NH+]1CCC(O)CC1)c1ccc(SC(F)F)cc1 by substituting a hydroxyl with a carboxyl.,O=C(NCCC[NH+]1CCC(C(=O)[OH])CC1)c1ccc(SC(F)F)cc1 DelComponent,Please remove a amide from the molecule CCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3cc(C(=O)NC(C)C)ccc3C)CC2)c1C.,CCN(CC)C(=O)c1cccc(NC(=O)C[NH+]2CCC(CCC(=O)Nc3cc(C(=O)NC(C)C)ccc3C)C2)c1C LogP,Optimize the molecule C=CCN(Cc1ccccc1)C(=O)C1C2C(=O)N(C(C)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CCC1(CC)O3 to have a higher LogP value.,C=CCN(Cc1ccccc1)C(=O)C1C2C(=O)N(C(C)CC(=O)[OH])C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CCC1(CC)O3 MR,Optimize the molecule COCC1(C(=O)Nc2ccc(CN(C(C)=O)C3CC3)cc2)CC[NH2+]CC1 to have a lower MR value.,COCC1(C(=O)NCN(C(C)=O)C2CC2)CC[NH2+]CC1 @@ -6006,7 +6006,7 @@ AtomNum,"There is a molecule with 17 carbon atoms, 2 oxygen atoms, 6 nitrogen at BondNum,"There is a molecule with 13 single bonds, 1 double bond, 5 rotatable bonds, and 16 aromatic bonds.",CC(C)c1noc2nc(C3CC3)cc(C(=O)Nc3ccc(N(C)C)cc3)c12 FunctionalGroup,"The molecule has 1 benzene ring group, 1 amide group, and 1 nitrile group.",N#Cc1cccc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)c1 AddComponent,Please add a benzene ring to the molecule O=C([O-])Cc1cccc(OCC(=O)N2CCCCC2)c1.,O=C([O-])Cc1cccc(OCC(=O)N2CCC(c3ccccc3)CC2)c1 -SubComponent,Modify the molecule hydroxyl by substituting a COOC(OC)(C1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1O)C(c1ccccc1)(c1ccccc1)c1ccccc1 with a carboxyl.,COOC(OC)(C1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1C(=O)[OH])C(c1ccccc1)(c1ccccc1)c1ccccc1 +SubComponent,Modify the molecule COOC(OC)(C1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1O)C(c1ccccc1)(c1ccccc1)c1ccccc1 by substituting a hydroxyl with a carboxyl.,COOC(OC)(C1OC(n2cnc3c(NC(=O)c4ccccc4)ncnc32)CC1C(=O)[OH])C(c1ccccc1)(c1ccccc1)c1ccccc1 DelComponent,Please remove a benzene ring from the molecule CCCc1ccccc1-n1c(CCl)nc2cc(Cl)ccc21.,CCCn1c(CCl)nc2cc(Cl)ccc21 LogP,Please optimize the molecule CC(C)=CC1C(C(=O)OCC=CCc2cccc(Cl)c2)C1(C)C to have a lower LogP value.,CC(C)=CC1(O)C(C(=O)OCC=CCc2cccc(Cl)c2)C1(C)C MR,Please optimize the molecule O=C(Cc1c[nH]c2ccccc12)N1CCC(c2c[nH]c3cc(F)ccc23)CC1 to have a lower MR value.,Fc1ccc2c(C3CCC(c4c[nH]c5ccccc45)C3)c[nH]c2c1 @@ -6015,8 +6015,8 @@ AtomNum,"There is a molecule consisting of 16 carbon atoms, 1 oxygen atom, 2 nit BondNum,"There is a molecule with 10 single bonds, 6 rotatable bonds, and 6 aromatic bonds.",CCCCN(CC)c1ncnc(Cl)c1CO FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amide group, 2 halo groups, and 1 sulfone group.",CS(=O)(=O)N1CCC(C2CCN(C(=O)C(Cc3cc(Cl)c([O-])c(Cl)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1 AddComponent,Add a amine to the molecule OCCn1ccn2nc(-c3cnccn3)cc12.,Nc1cn2nc(-c3cnccn3)cc2n1CCO -SubComponent,Substitute a Cc1ccc(C(=O)N2CCC(O)(C[NH+](C)C)C2)s1 in the molecule hydroxyl with a nitro.,Cc1ccc(C(=O)N2CCC(C[NH+](C)C)(NO)C2)s1 -DelComponent,Modify the molecule halo by removing a O=C(C1CCCCCCC1)N(CCCl)CC(F)F.,CCN(CC(F)F)C(=O)C1CCCCCCC1 +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,Cc1ccc(C(=O)N2CCC(C[NH+](C)C)(NO)C2)s1 +DelComponent,Modify the molecule O=C(C1CCCCCCC1)N(CCCl)CC(F)F by removing a halo.,CCN(CC(F)F)C(=O)C1CCCCCCC1 LogP,Please modify the molecule CC[NH+](CC)CCOC(=O)C1CNc2c1c1cc(F)ccc1[nH]c2=O to decrease its LogP value.,CC[NH+](CC)CCOC(=O)C1CNc2c1c1cc(C#N)ccc1[nH]c2=O MR,Optimize the molecule COc1cccc(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4)cc3C)CC2)c1 to have a higher MR value.,CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C[NH+]3CCC(C(=O)Nc4cccc(OC)c4)CC3)c(C)c2)cc1 QED,Modify the molecule CCCC1(C[NH+](CC)C2CCCC2)CC[NH2+]C1 to decrease its QED value.,CCCC1(C[NH+](CC)C2(O)CCCC2)CC[NH2+]C1 @@ -6025,7 +6025,7 @@ BondNum,"The molecule contains 13 single bonds, 2 double bonds, 8 rotatable bond FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amide group, and 2 halo groups.",COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 AddComponent,Modify the molecule O=C(Nc1nc2c(s1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2)C1CCC1 by adding a benzene ring.,O=C(Nc1nc2c(s1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ccccc1)CC2)C1CCC1 SubComponent,Modify the molecule N#Cc1cccc(OCc2ccc(CC(=O)NN)cc2)c1 by substituting a nitrile with a halo.,NNC(=O)Cc1ccc(COc2cccc(F)c2)cc1 -DelComponent,Please remove a CC(C[NH+]1CCC(c2ccc(Cl)cc2)CC1)C(C=O)Nc1nnc(-c2ccccc2)o1 from the molecule halo.,CC(C[NH+]1CCC(c2ccccc2)CC1)C(C=O)Nc1nnc(-c2ccccc2)o1 +DelComponent,Please remove a halo from the molecule CC(C[NH+]1CCC(c2ccc(Cl)cc2)CC1)C(C=O)Nc1nnc(-c2ccccc2)o1.,CC(C[NH+]1CCC(c2ccccc2)CC1)C(C=O)Nc1nnc(-c2ccccc2)o1 LogP,Please modify the molecule Nc1cc(N)c(Cl)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 to decrease its LogP value.,CC(=O)c1c(N)cc(N)cc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F MR,Optimize the molecule CCCNS(=O)(=O)N(CC)CC(C)C#N to have a higher MR value.,CCCNS(=O)(=O)N(CC)CC(C)S QED,Modify the molecule CNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)c1 to increase its QED value.,CNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3C(=O)NC(=O)Nc3ccc(F)cc3)CC2)c1 @@ -6033,8 +6033,8 @@ AtomNum,"There is a molecule consisting of 26 carbon atoms, 2 oxygen atoms, and BondNum,"The molecule contains 12 single bonds, 3 double bonds, 1 rotatable bond, and 6 aromatic bonds.",O=C(N=C1CCCc2[nH]c(=O)ccc21)C1CCOC1 FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 amide group.",O=C(NC1CCC(c2ccccc2)CC1)N1CCC(C(=O)N2CCCC2)C1 AddComponent,Modify the molecule O=C(NC1CCN(C(=O)NCc2ccccc2F)CC1)c1cncc(Br)c1 by adding a benzene ring.,O=C(NC1CCN(C(=O)NCc2ccccc2F)CC1)c1cncc(Br)c1-c1ccccc1 -SubComponent,Please substitute a Fc1ccccc1CSc1nnc(COc2ccc(Cl)cc2)o1 in the molecule halo with a aldehyde.,CC(=O)c1ccccc1CSc1nnc(COc2ccc(Cl)cc2)o1 -DelComponent,Remove a Cc1cc(I)cc(C[NH2+]CCN(C)C)c1O from the molecule halo.,Cc1cccc(C[NH2+]CCN(C)C)c1O +SubComponent,Please substitute a halo in the molecule Fc1ccccc1CSc1nnc(COc2ccc(Cl)cc2)o1 with a aldehyde.,CC(=O)c1ccccc1CSc1nnc(COc2ccc(Cl)cc2)o1 +DelComponent,Remove a halo from the molecule Cc1cc(I)cc(C[NH2+]CCN(C)C)c1O.,Cc1cccc(C[NH2+]CCN(C)C)c1O LogP,Please optimize the molecule O=[N+]([O-])OCCBr to have a lower LogP value.,O=[N+]([O-])OCC(O)Br MR,Optimize the molecule Cc1ccc(Cc2nc(Cl)cc(C(C)(C)C)n2)cc1 to have a higher MR value.,CC(=O)c1cc(C(C)(C)C)nc(Cc2ccc(C)cc2)n1 QED,Modify the molecule CC(O)C#Cc1ccc([O-])c2c1CC1CC3C([NH+](C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O to increase its QED value.,CC(O)C#Cc1ccc([O-])c2c1CC1CC3C([NH+](C)C)C(=O)C(=O)C3(O)C(=O)C1C2=O @@ -6042,7 +6042,7 @@ AtomNum,"The molecule contains 15 carbon atoms, 3 oxygen atoms, and 3 nitrogen a BondNum,"Please generate a molecule with 17 single bonds, 3 double bonds, 7 rotatable bonds, and 5 aromatic bonds.",CCC(CC)OC1C=C(C(=O)c2cccs2)CC(NC(C)=O)C1C FunctionalGroup,Please generate a molecule composed of and 1 sulfide group.,Cc1cscc1-c1noc(C2[NH2+]CC3CCCC32)n1 AddComponent,Add a carboxyl to the molecule COc1cc2c(nc1OC)c(-c1cc3c(C[NH2+]C4CC[NH+](C)CC4)ccnc3[nH]1)cn2C.,COc1cc2c(nc1OC)c(-c1cc3c(C[NH2+]C4CC[NH+](C)CC4C(=O)O)ccnc3[nH]1)cn2C -SubComponent,Modify the molecule halo by substituting a O=C([O-])c1cc(F)cc(Cn2ccc(C(F)(F)F)n2)c1 with a nitro.,ONc1cc(Cn2ccc(C(F)(F)F)n2)cc(C(=O)[O-])c1 +SubComponent,Modify the molecule O=C([O-])c1cc(F)cc(Cn2ccc(C(F)(F)F)n2)c1 by substituting a halo with a nitro.,ONc1cc(Cn2ccc(C(F)(F)F)n2)cc(C(=O)[O-])c1 DelComponent,Please remove a benzene ring from the molecule CCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccccc2)cc(N(CC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)c1.,CCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccccc2)cc(N(CC(=O)OC)CC(=O)OCc2ccccc2)c1 LogP,Modify the molecule CCCCC[NH2+]CC1CCC1 to increase its LogP value.,CCCC(C[NH2+]CC1CCC1)c1ccccc1 MR,Modify the molecule CC1C[NH+](C)CCN1C(=O)C=Cc1cnn(-c2ccccc2)c1 to have a higher MR value.,CC1C[NH+](C)CCN1C(=O)C=Cc1cnn(-c2cccc(O)c2)c1 @@ -6051,7 +6051,7 @@ AtomNum,"There is a molecule with 58 carbon atoms, and 4 nitrogen atoms.",N#Cc1c BondNum,"The molecule is composed of 20 single bonds, 2 double bonds, and 2 rotatable bonds.",O=C(NCC1=CCOCC1)N1CCCC2(CCCC2)C1 FunctionalGroup,"The molecule contains 1 benzene ring group, 2 hydroxyl groups, and 1 amide group.",Cc1cc2cccc(C)c2nc1-c1ccc2c(c1)CCCN2C(=O)c1ccc(O)cc1O AddComponent,Modify the molecule CS(=O)(=O)N(c1cccc(CC2C[NH+](Cc3ccc(Cl)c(Cl)c3)CCO2)c1)S(C)(=O)=O by adding a hydroxyl.,CS(=O)(=O)N(c1cccc(C(O)C2C[NH+](Cc3ccc(Cl)c(Cl)c3)CCO2)c1)S(C)(=O)=O -SubComponent,Substitute a N#Cc1cc(Br)c(=O)n2c1CSCC2 in the molecule nitrile with a aldehyde.,CC(=O)c1cc(Br)c(=O)n2c1CSCC2 +SubComponent,Substitute a nitrile in the molecule with a aldehyde.,CC(=O)c1cc(Br)c(=O)n2c1CSCC2 DelComponent,Remove a hydroxyl from the molecule CC1=C(c2ccc(O)cc2F)C(c2ccc(OCC[NH+]3CC(CF)C3)cc2)Oc2cc(O)ccc21.,CC1=C(c2ccccc2F)C(c2ccc(OCC[NH+]3CC(CF)C3)cc2)Oc2cc(O)ccc21 LogP,Optimize the molecule O=C(CCc1ccccc1O)N1CCCC1Cc1ccccc1 to have a lower LogP value.,CC1CCCN1C(=O)CCc1ccccc1O MR,Please optimize the molecule Cc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccccc4)CC3)C(c3ccco3)C2)cc1 to have a higher MR value.,Cc1ccc(C2=NN(C(=O)C[NH+]3CCN(c4ccccc4)CC3)C(N)(c3ccco3)C2)cc1 @@ -6061,7 +6061,7 @@ BondNum,"Please generate a molecule composed of 5 single bonds, 2 double bonds, FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 ester group, and 1 amide group.",COC(=O)c1ccc(CCNC(=O)CCc2ncc(-c3ccccc3)o2)cc1 AddComponent,Add a hydroxyl to the molecule Cc1cc(OCC2(C)COC2)cc(C)c1-c1cccc2c1C(O)=C2.,Cc1cc(OCC2(C)COC2)cc(C)c1-c1c(O)ccc2c1C(O)=C2 SubComponent,Please substitute a halo in the molecule Cc1cc(F)cc2c(NC3CC3)c3c([nH+]c12)CCOC3 with a nitro.,Cc1cc(NO)cc2c(NC3CC3)c3c([nH+]c12)CCOC3 -DelComponent,Modify the molecule amide by removing a O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(c2ccc(-c3ccccc3)nn2)C1.,FC(F)(F)c1cccc(C2CCN(c3ccc(-c4ccccc4)nn3)C2)c1 +DelComponent,Modify the molecule O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN(c2ccc(-c3ccccc3)nn2)C1 by removing a amide.,FC(F)(F)c1cccc(C2CCN(c3ccc(-c4ccccc4)nn3)C2)c1 LogP,Optimize the molecule Nc1ncnc2c1C[NH2+]CC2 to have a higher LogP value.,Nc1nc(-c2ccccc2)nc2c1C[NH2+]CC2 MR,Modify the molecule CNC(=O)c1nnc(-c2ccccc2N)s1 to increase its MR value.,CNC(=O)c1nnc(-c2cc(CC=O)ccc2N)s1 QED,Optimize the molecule CCC([NH3+])c1cccc(S(=O)(=O)N2C(C)CCC2CC)c1 to have a lower QED value.,CCC1CCC(C)N1S(=O)(=O)C([NH3+])CC @@ -6070,7 +6070,7 @@ BondNum,"The molecule contains 13 single bonds, 1 double bond, 2 triple bonds, 3 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 amide group, 1 amine group, 1 halo group, and 1 sulfone group.",CC(C[NH3+])CNC(=O)C(C)NS(=O)(=O)c1ccc(Cl)cc1 AddComponent,Add a amine to the molecule CC(C)(C)C1=CCN(C(=O)NCc2ccccc2-n2ccnc2)CC1.,CC(C)(C)C1=CCN(C(=O)NC(N)c2ccccc2-n2ccnc2)CC1 SubComponent,Modify the molecule CC(=O)N(CC(=O)NCc1ccccc1)c1cc(Cl)cc(Cl)c1 by substituting a halo with a hydroxyl.,CC(=O)N(CC(=O)NCc1ccccc1)c1cc(O)cc(Cl)c1 -DelComponent,Modify the molecule amide by removing a CC(=O)N1CC[NH+](C)C(c2nnc3ccc(C(=O)NC4CCCCCC4)cn23)C1.,C[NH+]1CCCC1c1nnc2ccc(C(=O)NC3CCCCCC3)cn12 +DelComponent,Modify the molecule CC(=O)N1CC[NH+](C)C(c2nnc3ccc(C(=O)NC4CCCCCC4)cn23)C1 by removing a amide.,C[NH+]1CCCC1c1nnc2ccc(C(=O)NC3CCCCCC3)cn12 LogP,Please optimize the molecule Cc1nn(Cc2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c2)c(C)c1Cl to have a higher LogP value.,Cc1nn(Cc2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4C#N)c2)c(C)c1Cl MR,Please modify the molecule O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCCC2(CC2)C1 to increase its MR value.,O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CC(c2ccccc2)CC2(CC2)C1 QED,Modify the molecule CN1C(c2cccc(C(F)(F)F)c2)=C(c2ccccc2)c2cccc3cccc1c23 to have a higher QED value.,CN1C(c2cccc(C(F)F)c2)=C(c2ccccc2)c2cccc3cccc1c23 @@ -6078,8 +6078,8 @@ AtomNum,"The molecule is composed of 17 carbon atoms, 4 oxygen atoms, and 5 nitr BondNum,"Please generate a molecule consisting 6 single bonds, 1 double bond, 3 rotatable bonds, and 16 aromatic bonds.",Cc1nc2cccc(C(=O)[O-])c2n1Cc1ccccc1F FunctionalGroup,"Please generate a molecule with 4 benzene ring groups, and 2 amine groups.",CCCCCCCC(C)(c1ccc(Cc2ccc(N)cc2C)cc1)c1ccc(Cc2ccc(N)cc2C)cc1 AddComponent,Modify the molecule CC(=O)Cc1cccc(C(=O)NC(C(=O)N2CCC(O)(c3ccc(Cl)cc3)C(C)(C)C2)C(C)C)n1 by adding a benzene ring.,CC(=O)Cc1ccc(-c2ccccc2)c(C(=O)NC(C(=O)N2CCC(O)(c3ccc(Cl)cc3)C(C)(C)C2)C(C)C)n1 -SubComponent,Substitute a CCC(C)CSCc1cc(N)cc(Br)c1 in the molecule halo with a thiol.,CCC(C)CSCc1cc(N)cc(S)c1 -DelComponent,Remove a COc1ccc(Br)c(NC(=O)C2CSc3ccccc32)c1 from the molecule halo.,COc1cccc(NC(=O)C2CSc3ccccc32)c1 +SubComponent,Substitute a halo in the molecule with a thiol.,CCC(C)CSCc1cc(N)cc(S)c1 +DelComponent,Remove a halo from the molecule COc1ccc(Br)c(NC(=O)C2CSc3ccccc32)c1.,COc1cccc(NC(=O)C2CSc3ccccc32)c1 LogP,Please optimize the molecule CCC1NC(=O)C(NC(=O)c2ccc(OCc3ccccc3F)cc2)CCCCNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC1=O to have a lower LogP value.,CCC1NC(=O)C(NC(=O)c2ccc(OCc3ccccc3O)cc2)CCCCNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC1=O MR,Please optimize the molecule Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)NCCC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cccc1C(=O)NC1CCCCC1C to have a higher MR value.,Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)NCCC(=O)Nc3cccc(C(F)(F)F)c3)(c3ccccc3)CC2)cccc1C(=O)NC1CCCCC1C QED,Modify the molecule COC(=O)C1C[NH+](CC(=O)Nc2ccccc2)CC1C to decrease its QED value.,COC(=O)C1C[NH+](c2ccccc2)CC1C @@ -6088,7 +6088,7 @@ BondNum,"There is a molecule composed of 5 single bonds, 1 double bond, 1 rotata FunctionalGroup,Please generate a molecule consisting and 1 amide group.,CCOCC(NC(=O)c1ccn(C(C)C)n1)C(C)C AddComponent,Modify the molecule COCCNC(=O)c1cn(C)c2ccc(F)cc2c1=O by adding a nitrile.,COCCNC(=O)c1cn(C)c2c(C#N)cc(F)cc2c1=O SubComponent,Substitute a halo in the molecule CONCc1cccc2n[nH]c(Cl)c12 with a hydroxyl.,CONCc1cccc2n[nH]c(O)c12 -DelComponent,Please remove a CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCc1ccc(F)cc1 from the molecule amide.,CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C)C(C)(CC)N=3)ccc1OCc1ccc(F)cc1 +DelComponent,Please remove a amide from the molecule CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)ccc1OCc1ccc(F)cc1.,CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(Cl)cc2)C(C)C(C)(CC)N=3)ccc1OCc1ccc(F)cc1 LogP,Modify the molecule CC[NH2+]Cc1cccc(OCc2cc(F)ccc2Cl)c1 to decrease its LogP value.,CC[NH2+]Cc1cccc(OCc2cc(C#N)ccc2Cl)c1 MR,Please modify the molecule CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)C(SCCC[NH+]2CCOCC2)C(=O)N(C)C(C(C)CC)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C to decrease its MR value.,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)C(SCCC[NH+]2CCOCC2)C(=O)N(C)C(C(C)CC)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(=O)N(C)CC(CC(C)C)(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C QED,Modify the molecule CC(C)(C)OC(=O)N1CC=C(c2cnc(COc3ccc(-n4cncn4)cc3)cn2)CC1 to increase its QED value.,CC(C)(C)OC(=O)N1CC=C(c2cnc(COc3ccc(-n4cncn4)cc3)cn2)C(O)C1 @@ -6096,7 +6096,7 @@ AtomNum,"There is a molecule with 10 carbon atoms, 2 nitrogen atoms, and 1 chlor BondNum,"Please generate a molecule composed of 27 single bonds, 3 double bonds, 12 rotatable bonds, and 18 aromatic bonds.",CCCN1C(=O)C(CCCCNC(=O)N(c2ccccc2)c2ccccc2)NC(=O)C12CC[NH+](CCc1ccccc1)CC2 FunctionalGroup,There is a molecule consisting of and 1 amide group.,CC(C)CNC(=O)N1CCCC(CC(=O)N2CC3C[NH2+]CC3C2)C1 AddComponent,Please add a hydroxyl to the molecule C=C1Oc2cc3cc(C)ccc3cc2C=C1C#N.,C=C1Oc2cc3cc(C)ccc3c(O)c2C=C1C#N -SubComponent,Modify the molecule halo by substituting a CCNC(NC1CCCC(S(=O)CC)C1)=[NH+]CCSCc1ccccc1F with a aldehyde.,CC(=O)c1ccccc1CSCC[NH+]=C(NCC)NC1CCCC(S(=O)CC)C1 +SubComponent,Modify the molecule CCNC(NC1CCCC(S(=O)CC)C1)=[NH+]CCSCc1ccccc1F by substituting a halo with a aldehyde.,CC(=O)c1ccccc1CSCC[NH+]=C(NCC)NC1CCCC(S(=O)CC)C1 DelComponent,Please remove a amide from the molecule CC1CCC(CO)CN1C(=O)C1CC(=O)N(Cc2ccccc2)C1.,CC(Cc1ccccc1)C(=O)N1CC(CO)CCC1C LogP,Modify the molecule Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc4c(c3)OC(C[NH3+])C4)nc21 to have a lower LogP value.,Cn1c(=O)c(-c2c(Cl)cccc2C#N)cc2cnc(Nc3ccc4c(c3)OC(C[NH3+])C4)nc21 MR,Modify the molecule CCC1CCC(C[NH2+]C)C(Cc2c(Cl)c(C)nn2CC)C1 to have a higher MR value.,CCC1CCC(C[NH2+]C)C(Cc2c(NO)c(C)nn2CC)C1 @@ -6105,8 +6105,8 @@ AtomNum,"The molecule consists of 12 carbon atoms, 4 oxygen atoms, and 3 nitroge BondNum,"Please generate a molecule composed of 15 single bonds, 2 double bonds, 1 triple bond, 8 rotatable bonds, and 12 aromatic bonds.",CCCN(CCC)C(=O)c1ccc(NC(=O)N(C)Cc2cccc(C#N)c2)cc1 FunctionalGroup,"The molecule contains 2 benzene ring groups, and 4 halo groups.",Cc1c(OCc2ccc(Cl)cc2)c(C(F)(F)F)nn1-c1ccccc1 AddComponent,Modify the molecule NS(=O)(=O)c1ccc(OCC2Cc3ccccc32)c(Cl)c1 by adding a thiol.,NS(=O)(=O)c1ccc(OCC2Cc3cccc(S)c32)c(Cl)c1 -SubComponent,Modify the molecule hydroxyl by substituting a [N-]=[N+]=NCc1ccccc1C1OC(c2ccc(OCCCO)cc2)=NC1(Cc1ccccc1)C(=O)NNCCCc1ccccc1 with a nitro.,[N-]=[N+]=NCc1ccccc1C1OC(c2ccc(OCCCNO)cc2)=NC1(Cc1ccccc1)C(=O)NNCCCc1ccccc1 -DelComponent,Remove a Bc1ccc(OCC(C)COc2ccc(Bc3ccc(OBC4CO4)cc3)cc2)cc1 from the molecule benzene ring.,Bc1ccc(OCC(C)COBc2ccc(OBC3CO3)cc2)cc1 +SubComponent,Modify the molecule [N-]=[N+]=NCc1ccccc1C1OC(c2ccc(OCCCO)cc2)=NC1(Cc1ccccc1)C(=O)NNCCCc1ccccc1 by substituting a hydroxyl with a nitro.,[N-]=[N+]=NCc1ccccc1C1OC(c2ccc(OCCCNO)cc2)=NC1(Cc1ccccc1)C(=O)NNCCCc1ccccc1 +DelComponent,Remove a benzene ring from the molecule Bc1ccc(OCC(C)COc2ccc(Bc3ccc(OBC4CO4)cc3)cc2)cc1.,Bc1ccc(OCC(C)COBc2ccc(OBC3CO3)cc2)cc1 LogP,Optimize the molecule Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)s5)s4)c(-c4sc(C)cc4-c4ccc(-c5ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)s5)s4)s3)s2)s1 to have a lower LogP value.,Cc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C#C[Si](C(C)C)(C(C)C)C(C)CN)s5)s4)c(-c4sc(C)cc4-c4ccc(-c5ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)s5)s4)s3)s2)s1 MR,Please optimize the molecule CN(C)C(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O to have a higher MR value.,CN(CO)C(=O)CN1C(=O)C2CC=C(Cl)CC2C1=O QED,Modify the molecule O=C(NCc1ccco1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 to have a lower QED value.,O=C(NCc1ccco1)N1CCN(S(=O)(=O)c2cc(S)ccc2Cl)CC1 @@ -6133,7 +6133,7 @@ BondNum,"There is a molecule with 31 single bonds, 5 double bonds, 9 rotatable b FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 halo group.",CCC[NH2+]C(C)c1ccc(OCC2CC2)cc1Cl AddComponent,Add a hydroxyl to the molecule CCC[NH2+]C1CCCCC1Cc1[nH+]ccn1CC.,CCC[NH2+]C1CCCCC1Cc1[nH+]ccn1CCO SubComponent,Substitute a halo in the molecule CCOc1n[nH]c([N-]S(=O)(=O)c2c(Cl)cccc2Cl)n1 with a aldehyde.,CC(=O)c1cccc(Cl)c1S(=O)(=O)[N-]c1nc(OCC)n[nH]1 -DelComponent,Modify the molecule halo by removing a CC(=O)c1ccc(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)cc1.,CC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1 +DelComponent,Modify the molecule CC(=O)c1ccc(NC(=O)c2ccc(COc3ccc(Br)cc3)o2)cc1 by removing a halo.,CC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1 LogP,Modify the molecule CCN(CC1(C=O)CCCC(C)C1)c1ccc(F)cc1 to decrease its LogP value.,CCN(CC1(C=O)CCCC(C)C1)c1ccc(F)c(N)c1 MR,Modify the molecule C[P+]1(O)OCC(c2ccc(C(=O)O)cc2)CO1 to increase its MR value.,C[P+]1(S)OCC(c2ccc(C(=O)O)cc2)CO1 QED,Please modify the molecule CSC1=[NH+]C2(CC(c3ccc(C)cc3)c3c(C)cc(OC(C)=O)cc3O2)CC(C)(C)N1 to decrease its QED value.,CSC1=[NH+]C2(CC(c3ccc(C)cc3)c3c(C)cc(OC(C)=O)cc3O2)C(c2ccccc2)C(C)(C)N1 @@ -6150,8 +6150,8 @@ AtomNum,"The molecule consists of 9 carbon atoms, 3 nitrogen atoms, 1 sulfur ato BondNum,"Please generate a molecule consisting 6 single bonds, 1 double bond, 2 rotatable bonds, and 12 aromatic bonds.",COC(=O)c1nc(C)cc(-c2ccccc2)c1C FunctionalGroup,The molecule contains and 1 sulfide group.,COC1CCCC(OCC[NH2+]Cc2cccs2)C1 AddComponent,Modify the molecule CC(C=O)=CCC12C(C)C3C(CCC1(C)C)C32 by adding a amine.,CC(C=O)=CCC12C(C)C3C(CCC1(C)CN)C32 -SubComponent,Modify the molecule halo by substituting a Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1 with a thiol.,Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(S)cc3)CC2)c(C)c1 -DelComponent,Please remove a COc1ccc(NC(=O)NC(=O)COC(=O)CC(NC(C)=O)c2cccs2)cc1 from the molecule amide.,COc1ccc(NC(=O)NC(=O)COC(=O)CCc2cccs2)cc1 +SubComponent,Modify the molecule Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1 by substituting a halo with a thiol.,Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(S)cc3)CC2)c(C)c1 +DelComponent,Please remove a amide from the molecule COc1ccc(NC(=O)NC(=O)COC(=O)CC(NC(C)=O)c2cccs2)cc1.,COc1ccc(NC(=O)NC(=O)COC(=O)CCc2cccs2)cc1 LogP,Please modify the molecule OC1CCCC2C3=C4C(CC5CCCC6CCC(C(O)C3O)C4C65)C12 to decrease its LogP value.,O=CCC1C2CCCC3CCC4C(O)C(O)C5=C(C1C1C(O)CCCC51)C4C32 MR,Please modify the molecule O=C(Nc1ccc(OCC2CCCCO2)cc1)c1cncs1 to increase its MR value.,O=C(Nc1ccc(OCC2CCCC(c3ccccc3)O2)cc1)c1cncs1 QED,Modify the molecule CCCC(CC[NH3+])CCC(=O)NOCC to have a higher QED value.,CCCC(CC[NH3+])COCC @@ -6169,7 +6169,7 @@ BondNum,"Please generate a molecule consisting 15 single bonds, 1 double bond, 5 FunctionalGroup,"The molecule has 1 benzene ring group, 2 amine groups, 1 halo group, and 1 sulfone group.",Nc1cccc(Cl)c1S(=O)(=O)NC1CCOCC1 AddComponent,Modify the molecule Cc1c(Br)cc(C(=O)OC(C)CC(C)C)cc1S(=O)(=O)Cl by adding a hydroxyl.,CC(C)CC(C)OC(=O)c1cc(Br)c(CO)c(S(=O)(=O)Cl)c1 SubComponent,Please substitute a halo in the molecule CCCc1[nH]c(-c2ncc(Br)cc2Br)nc(=O)c1Br with a nitro.,CCCc1[nH]c(-c2ncc(NO)cc2Br)nc(=O)c1Br -DelComponent,Modify the molecule halo by removing a CCC(C)SCC([NH2+]C)c1c(Cl)ccc(F)c1F.,CCC(C)SCC([NH2+]C)c1cccc(F)c1F +DelComponent,Modify the molecule CCC(C)SCC([NH2+]C)c1c(Cl)ccc(F)c1F by removing a halo.,CCC(C)SCC([NH2+]C)c1cccc(F)c1F LogP,Modify the molecule Cc1nc(N)nc(C)c1N=Nc1ccccc1Cl to have a lower LogP value.,Cc1nc(N)nc(C)c1N=Nc1ccccc1NO MR,Please modify the molecule Cc1cc2c(cc1C)NC(C)C(O)C(=O)N2 to increase its MR value.,Cc1cc2c(c(O)c1C)NC(C)C(O)C(=O)N2 QED,Modify the molecule Cc1ccc(S(=O)(=O)N2CC(C(=O)[O-])=CCC2c2ccc(F)cc2)cc1 to decrease its QED value.,Cc1ccc(S(=O)(=O)N2CC(C(=O)[O-])=CCC2c2ccc(NO)cc2)cc1 @@ -6177,7 +6177,7 @@ AtomNum,"There is a molecule composed of 18 carbon atoms, 2 oxygen atoms, and 1 BondNum,"The molecule contains 21 single bonds, and 6 rotatable bonds.",CCOC(OCC)C([NH3+])C1CCOC2(CCOCC2)C1 FunctionalGroup,Please generate a molecule with and 4 ester groups.,O=C(OCC1CO1)C1(C(=O)OCC2CO2)CCCC1(C(=O)OCC1CO1)C(=O)OCC1CO1 AddComponent,Please add a benzene ring to the molecule CC(=CC(=NCc1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1)c1ccc(-c2ccccc2)cc1)c1cccc(-c2cccnc2)c1.,CC(=CC(=NCc1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1)c1ccc(-c2ccccc2)cc1)c1cccc(-c2cncc(-c3ccccc3)c2)c1 -SubComponent,Substitute a FC(F)(F)Cc1ccc2[nH+]c(Br)cn2c1 in the molecule halo with a nitrile.,N#CC(F)(F)Cc1ccc2[nH+]c(Br)cn2c1 +SubComponent,Substitute a halo in the molecule with a nitrile.,N#CC(F)(F)Cc1ccc2[nH+]c(Br)cn2c1 DelComponent,Remove a benzene ring from the molecule CCCCCn1c(NC2CC[NH+](CCC(CN(C)C(=O)c3cc(-c4cn[nH]n4)ccc3OC)c3ccc(F)cc3)CC2)nc2ccccc21.,CCCCCn1c(NC2CC[NH+](CCC(F)CN(C)C(=O)c3cc(-c4cn[nH]n4)ccc3OC)CC2)nc2ccccc21 LogP,Optimize the molecule CCC(Sc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21 to have a lower LogP value.,CCC(Sc1ccc(Cl)c(C(=O)O)c1)C(=O)N1CCc2ccccc21 MR,Please modify the molecule Cn1nc(C2CCC[NH2+]2)cc1-c1ccc(Br)cc1 to decrease its MR value.,Cn1nc(C2CCC[NH2+]2)cc1-c1ccc(O)cc1 @@ -6187,7 +6187,7 @@ BondNum,"Please generate a molecule composed of 15 single bonds, 5 double bonds, FunctionalGroup,"The molecule consists of 1 amine group, and 1 sulfone group.",CCC1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3)C1 AddComponent,Add a benzene ring to the molecule O=C(Nc1ccc(N2CCCC2)c(F)c1)c1ccc(-n2cccn2)nc1.,O=C(Nc1ccc(N2CCCC2)c(F)c1)c1cnc(-n2cccn2)c(-c2ccccc2)c1 SubComponent,Please substitute a halo in the molecule Cc1ccc(-c2noc(-c3ccccc3NC(=O)C(C)Oc3ccc(F)cc3)n2)cc1 with a hydroxyl.,Cc1ccc(-c2noc(-c3ccccc3NC(=O)C(C)Oc3ccc(O)cc3)n2)cc1 -DelComponent,Remove a CCCCc1ccc(NC(=O)CSc2nc(=O)cc(-c3ccc(OC)cc3)[nH]2)cc1 from the molecule benzene ring.,CCCCNC(=O)CSc1nc(=O)cc(-c2ccc(OC)cc2)[nH]1 +DelComponent,Remove a benzene ring from the molecule CCCCc1ccc(NC(=O)CSc2nc(=O)cc(-c3ccc(OC)cc3)[nH]2)cc1.,CCCCNC(=O)CSc1nc(=O)cc(-c2ccc(OC)cc2)[nH]1 LogP,Please optimize the molecule CCC(C)(C)NC(=O)CN(CC1CC1)CC1CCC[NH2+]1 to have a higher LogP value.,CCC(C)(C)N(CC1CC1)CC1CCC[NH2+]1 MR,Modify the molecule C[NH2+]C(Cc1cccc(OC)c1)C1CCC(C)O1 to have a lower MR value.,C[NH2+]C(COC)C1CCC(C)O1 QED,Please modify the molecule Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)COCCCOCCCCCOc2ccc(N3C(=O)N(c4ccccc4)C(=O)C3(C)C)cc2)C(C)(C)C)cc1 to decrease its QED value.,Cc1ncsc1-c1ccc(CNC(=O)C2CC(S)CN2C(=O)C(NC(=O)COCCCOCCCCCOc2ccc(N3C(=O)N(c4ccccc4)C(=O)C3(C)C)cc2)C(C)(C)C)cc1 @@ -6204,7 +6204,7 @@ AtomNum,"The molecule is composed of 17 carbon atoms, 1 oxygen atom, 4 nitrogen BondNum,"The molecule consists of 15 single bonds, 3 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 FunctionalGroup,"The molecule has 1 benzene ring group, 1 amide group, and 1 halo group.",O=C(CC[NH+]1CCCCCC1)Nc1ccccc1Cl AddComponent,Modify the molecule COC1=C2c3cc(OC)c(CO)cc3OCC2Oc2c1ccc1c2CC(OS(=O)(=O)c2ccc(C)cc2)C(C)(C)O1 by adding a aldehyde.,COC1=C2c3cc(OC)c(CO)cc3OCC2Oc2c3c(cc(CC=O)c21)OC(C)(C)C(OS(=O)(=O)c1ccc(C)cc1)C3 -SubComponent,Modify the molecule halo by substituting a CCOCCCn1nc(NC(=O)c2cc(O)cc(F)c2)nc1C(F)(F)F with a carboxyl.,CCOCCCn1nc(NC(=O)c2cc(O)cc(C(=O)[OH])c2)nc1C(F)(F)F +SubComponent,Modify the molecule CCOCCCn1nc(NC(=O)c2cc(O)cc(F)c2)nc1C(F)(F)F by substituting a halo with a carboxyl.,CCOCCCn1nc(NC(=O)c2cc(O)cc(C(=O)[OH])c2)nc1C(F)(F)F DelComponent,Remove a hydroxyl from the molecule C[NH+](C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(ccc(NC(=O)C[NH2+]CC5CCC5)c4[O-])CC3CC12.,C[NH+](C)C1C(=O)C(C(N)=O)C(=O)C2C(=O)C3C(=O)c4c(ccc(NC(=O)C[NH2+]CC5CCC5)c4[O-])CC3CC21 LogP,Modify the molecule [NH3+]CCOc1ccc(-n2cncc2-c2ccccc2)cc1 to decrease its LogP value.,NC(C[NH3+])Oc1ccc(-n2cncc2-c2ccccc2)cc1 MR,Please modify the molecule COC(=O)c1cc(NC(=O)CCC2CC[NH2+]C2)c(OC)c(OC)c1 to decrease its MR value.,COC(=O)c1cc(CC2CC[NH2+]C2)c(OC)c(OC)c1 @@ -6214,7 +6214,7 @@ BondNum,"The molecule has 16 single bonds, 2 double bonds, 5 rotatable bonds, an FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 3 halo groups.",CC(C)C([NH3+])c1cc(Cl)cc(Cl)c1Cl AddComponent,Please add a carboxyl to the molecule CNC(C)(C#N)CN1CCN(C)c2ccccc21.,CNC(C)(C#N)CN1CCN(C)c2c(C(=O)O)cccc21 SubComponent,Substitute a halo in the molecule COc1ccc(-c2[nH]c(OCCN3CCC(F)(F)C3)nc3ncc(C#N)c2-3)c(Cl)c1OC with a nitro.,COc1ccc(-c2[nH]c(OCCN3CCC(F)(NO)C3)nc3ncc(C#N)c2-3)c(Cl)c1OC -DelComponent,Modify the molecule halo by removing a Nc1cc(-c2cc3c(F)cccc3s2)on1.,Nc1cc(-c2cc3ccccc3s2)on1 +DelComponent,Modify the molecule Nc1cc(-c2cc3c(F)cccc3s2)on1 by removing a halo.,Nc1cc(-c2cc3ccccc3s2)on1 LogP,Optimize the molecule O=C(NCCC(O)c1ccsc1)NC(c1ccccc1)c1ccccc1 to have a lower LogP value.,O=C(NCCC(O)c1ccsc1)NCc1ccccc1 MR,Modify the molecule CCC[NH2+]C1CC(OCCOCCCOC)C1 to increase its MR value.,CCC[NH2+]C1CC(OCCOC(CCOC)C(=O)O)C1 QED,Modify the molecule COc1cc(Br)c(C=CC(C)O)cc1OC to decrease its QED value.,COc1ccc(C=CC(C)O)cc1OC @@ -6222,7 +6222,7 @@ AtomNum,"Please generate a molecule consisting 32 carbon atoms, 5 oxygen atoms, BondNum,"The molecule is composed of 25 single bonds, 3 double bonds, 6 rotatable bonds, and 12 aromatic bonds.",COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(=[NH+]CC2CC2)NC1c1cccc(C(F)(F)F)c1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 ester group, and 1 amide group.",O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1c2ccccc2cc2ccccc12 AddComponent,Modify the molecule CC(C)(Nc1ccc(C(N)=O)c(C(F)(F)F)c1)C(=O)[O-] by adding a carboxyl.,CC(C)(Nc1ccc(C(N)=O)c(C(F)(F)F)c1C(=O)O)C(=O)[O-] -SubComponent,Modify the molecule halo by substituting a CCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CCNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCC3)c2)CC1 with a nitrile.,CCC(C)NC(=O)c1ccc(C#N)cc1NC(=O)CCNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCC3)c2)CC1 +SubComponent,Modify the molecule CCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CCNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCC3)c2)CC1 by substituting a halo with a nitrile.,CCC(C)NC(=O)c1ccc(C#N)cc1NC(=O)CCNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCC3)c2)CC1 DelComponent,Please remove a hydroxyl from the molecule C[NH+](Cc1nc(N)c2c3c(sc2n1)CCCC3)C1(CO)CCOC1.,C[NH+](Cc1nc(N)c2c3c(sc2n1)CCCC3)C1(C)CCOC1 LogP,Please modify the molecule CCN(C(=O)c1cc(OC)n(C)n1)C(C)(C)C(=O)[O-] to decrease its LogP value.,CCN(C(=O)c1cc(OC)n(C)n1)C(C)(CN)C(=O)[O-] MR,Please optimize the molecule CC(C)(C)[Si](C)(C)OCC1OC([n+]2cccc(C(N)=O)c2)C(F)C1O[Si](C)(C)C(C)(C)C to have a higher MR value.,CC(C)(C)[Si](C)(C)OCC1(O)OC([n+]2cccc(C(N)=O)c2)C(F)C1O[Si](C)(C)C(C)(C)C @@ -6231,8 +6231,8 @@ AtomNum,"The molecule has 21 carbon atoms, and 5 nitrogen atoms.",CCCn1ccnc1C[NH BondNum,"The molecule has 12 single bonds, 3 double bonds, 4 rotatable bonds, and 11 aromatic bonds.",Cn1c(Cl)c[nH+]c1COC(=O)c1ccc(N2CCCS2(=O)=O)cc1 FunctionalGroup,The molecule consists of and 3 halo groups.,COc1cc(F)nc(OC)c1C(F)F AddComponent,Add a aldehyde to the molecule CCCCN1C(=O)c2cccc3c(-c4cc(C5=C(c6cc(-c7ccc8c9c(cccc79)C(=O)N(CCCC)C8=O)sc6C)C(F)(F)C(F)(F)C5(F)F)c(C)s4)ccc(c23)C1=O.,CCCCN1C(=O)c2cccc3c(-c4cc(C5=C(c6cc(-c7ccc8c9c(cc(CC=O)cc79)C(=O)N(CCCC)C8=O)sc6C)C(F)(F)C(F)(F)C5(F)F)c(C)s4)ccc(c23)C1=O -SubComponent,Substitute a C=CCC(C(=O)OC(C)(C)C)C(O)CCC=C(C)C in the molecule hydroxyl with a nitrile.,C=CCC(C(=O)OC(C)(C)C)C(C#N)CCC=C(C)C -DelComponent,Modify the molecule benzene ring by removing a Cc1cc(C)n(Cc2ccc(C(C)C(=O)[O-])cc2)n1.,Cc1cc(C)n(CC(C)C(=O)[O-])n1 +SubComponent,Substitute a hydroxyl in the molecule with a nitrile.,C=CCC(C(=O)OC(C)(C)C)C(C#N)CCC=C(C)C +DelComponent,Modify the molecule Cc1cc(C)n(Cc2ccc(C(C)C(=O)[O-])cc2)n1 by removing a benzene ring.,Cc1cc(C)n(CC(C)C(=O)[O-])n1 LogP,Optimize the molecule Cc1ccc2c(c1)C(=O)N(CCC(=O)Nc1ccnn1Cc1ccc(N(C)C)cc1)C2=O to have a higher LogP value.,Cc1ccc2c(c1)C(=O)N(Cc1ccnn1Cc1ccc(N(C)C)cc1)C2=O MR,Modify the molecule COC(=O)Cc1cccc(-c2cccc(C[NH3+])c2)c1 to increase its MR value.,COC(=O)Cc1cccc(-c2cccc(C([NH3+])c3ccccc3)c2)c1 QED,Optimize the molecule COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOCCn1cccc([O-])c1=O to have a lower QED value.,COc1cc2ncnc(Nc3ccc(C#N)c(Cl)c3)c2cc1OCCOCCn1cccc([O-])c1=O @@ -6240,7 +6240,7 @@ AtomNum,"Please generate a molecule composed of 19 carbon atoms, 3 oxygen atoms, BondNum,"Please generate a molecule consisting 13 single bonds, 2 double bonds, 5 rotatable bonds, and 10 aromatic bonds.",COCCNC(=O)NC(=O)Cn1c(C(F)(F)F)nc2ccccc21 FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 2 amide groups, and 1 halo group.",Cc1ccc(C(=O)N2CCC(NC(=O)COc3cc(C)c(Cl)c(C)c3)CC2)cc1 AddComponent,Add a hydroxyl to the molecule Cc1cc(NC(C)(C)C)ncc1-c1sc(C(=O)NC(C)C(C)C)nc1C(=O)N1CCCC1C.,CC(C)C(C)NC(=O)c1nc(C(=O)N2CCCC2C)c(-c2cnc(NC(C)(C)C)cc2CO)s1 -SubComponent,Modify the molecule halo by substituting a COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc(C)n(-c3ccc(Br)cc3)c2C)c2ccc(C)cc2)cc1Br with a carboxyl.,COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc(C)n(-c3ccc(C(=O)[OH])cc3)c2C)c2ccc(C)cc2)cc1Br +SubComponent,Modify the molecule COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc(C)n(-c3ccc(Br)cc3)c2C)c2ccc(C)cc2)cc1Br by substituting a halo with a carboxyl.,COc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2cc(C)n(-c3ccc(C(=O)[OH])cc3)c2C)c2ccc(C)cc2)cc1Br DelComponent,Remove a benzene ring from the molecule CCC[NH2+]CC(OCc1ccccc1)c1ccccc1Cl.,CCC[NH2+]CC(OC)c1ccccc1Cl LogP,Modify the molecule CCc1ccc(C(c2ccc(CC)cc2)C(Cl)(Cl)Cl)cc1 to decrease its LogP value.,CCc1ccc(C(c2ccc(C(C)O)cc2)C(Cl)(Cl)Cl)cc1 MR,Please modify the molecule Cc1cc(OCC(CO)OCc2ccccc2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1 to increase its MR value.,Cc1cc(OCC(CO)OCc2ccccc2N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1 @@ -6250,7 +6250,7 @@ BondNum,"Please generate a molecule consisting 6 single bonds, 1 double bond, 3 FunctionalGroup,"The molecule consists of 2 benzene ring groups, and 2 amide groups.",CC(COc1ccccc1NC(=O)C(=O)Nc1ccccc1OCC(C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C AddComponent,Add a benzene ring to the molecule CC(C#N)(CCS(=O)(=O)[O-])N=NC(C)(C#N)CCS(=O)(=O)[O-].,CC(C#N)(CCS(=O)(=O)[O-])N=NC(C)(C#N)C(CS(=O)(=O)[O-])c1ccccc1 SubComponent,Please substitute a halo in the molecule COC(C[NH3+])c1nc2cc(Br)ccc2n1C with a nitro.,COC(C[NH3+])c1nc2cc(NO)ccc2n1C -DelComponent,Modify the molecule amide by removing a CC(C)(C)OCC(=O)Nc1ccc2oc(C3CC3)nc2c1.,CC(C)(C)Oc1ccc2oc(C3CC3)nc2c1 +DelComponent,Modify the molecule CC(C)(C)OCC(=O)Nc1ccc2oc(C3CC3)nc2c1 by removing a amide.,CC(C)(C)Oc1ccc2oc(C3CC3)nc2c1 LogP,Modify the molecule CC1C(=O)NC(=[NH+]CC(=O)[O-])N=C1F to decrease its LogP value.,CC(=O)C1=NC(=[NH+]CC(=O)[O-])NC(=O)C1C MR,Please optimize the molecule COc1cc(CC[NH2+]C(C)c2ccc(F)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1 to have a lower MR value.,COc1cc(CC[NH2+]C(C)c2ccc(F)cc2)ccc1NC(=O)Nc1cnccn1 QED,Optimize the molecule O=C1NCCc2nc(OCc3ccccc3F)ccc21 to have a lower QED value.,O=C1NCCc2nc(OCc3ccccc3)ccc21 @@ -6258,8 +6258,8 @@ AtomNum,"Please generate a molecule composed of 15 carbon atoms, 1 oxygen atom, BondNum,"There is a molecule with 12 single bonds, 1 double bond, 4 rotatable bonds, and 6 aromatic bonds.",Cc1ccc(C(=O)N(CCO)C2CCC2)c(F)c1 FunctionalGroup,"There is a molecule composed of 3 benzene ring groups, 1 ester group, 1 amine group, and 10 halo groups.",O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(Cl)c(F)c(F)c1Nc1ccc(I)cc1F AddComponent,Please add a hydroxyl to the molecule O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCc1csc(-c2ccco2)n1.,O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCc1csc(-c2ccc(O)o2)n1 -SubComponent,Substitute a [NH3+]CC1(C(=O)Nc2ccc(Br)nc2)CC1 in the molecule halo with a aldehyde.,CC(=O)c1ccc(NC(=O)C2(C[NH3+])CC2)cn1 -DelComponent,Modify the molecule benzene ring by removing a O=C1OC(O)(c2ccc(CO)cc2)C2(Br)CCCCC12.,O=C1OC(O)(CO)C2(Br)CCCCC12 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1ccc(NC(=O)C2(C[NH3+])CC2)cn1 +DelComponent,Modify the molecule O=C1OC(O)(c2ccc(CO)cc2)C2(Br)CCCCC12 by removing a benzene ring.,O=C1OC(O)(CO)C2(Br)CCCCC12 LogP,Modify the molecule Cc1ccc2oc(-c3cccc(N(C)C(=O)C(F)(F)F)c3)nc2c1 to increase its LogP value.,Cc1cc2nc(-c3cccc(N(C)C(=O)C(F)(F)F)c3)oc2cc1-c1ccccc1 MR,Please modify the molecule CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3cccc4ccccc34)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1 to decrease its MR value.,CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3cccc4ccccc34)cc2)c(C#N)c(OS(=O)(=O)C(F)F)n1 QED,Modify the molecule N#Cc1nc(N2CCCC2)c(C#N)nc1N1CCCC1 to decrease its QED value.,CC(=O)c1nc(N2CCCC2)c(C#N)nc1N1CCCC1 @@ -6268,7 +6268,7 @@ BondNum,"There is a molecule composed of 9 single bonds, 6 rotatable bonds, and FunctionalGroup,"The molecule contains 1 benzene ring group, and 2 amide groups.",CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCCC2=CCCCC2)c1=O AddComponent,Add a hydroxyl to the molecule O=[N+]([O-])c1ccc(Oc2ccc(CCl)c(Cl)c2)c(F)c1.,O=[N+]([O-])c1ccc(Oc2ccc(CCl)c(Cl)c2)c(F)c1O SubComponent,Substitute a halo in the molecule Fc1cc(OC(F)(F)C2CCC(C3CCCCC3)CC2)cc(P)c1F with a nitro.,ONc1cc(OC(F)(F)C2CCC(C3CCCCC3)CC2)cc(P)c1F -DelComponent,Please remove a c1cc(NC2CCCCCCC2)cc(-c2ccn[nH]2)c1 from the molecule benzene ring.,c1cc(NC2CCCCCCC2)[nH]n1 +DelComponent,Please remove a benzene ring from the molecule c1cc(NC2CCCCCCC2)cc(-c2ccn[nH]2)c1.,c1cc(NC2CCCCCCC2)[nH]n1 LogP,Please modify the molecule CC(C)c1c(Cl)c(Cl)c(S(=O)(=O)[O-])c(Cl)c1Cl to decrease its LogP value.,CC(C)c1c(Cl)cc(S(=O)(=O)[O-])c(Cl)c1Cl MR,Modify the molecule O=C(CNc1ccnc(Cl)n1)NC1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 to have a lower MR value.,Clc1nccc(NC2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)n1 QED,Please optimize the molecule CC1=Cc2ccccc2C1C1C(c2c(F)c(F)c(F)c(F)c2F)=C(c2c(F)c(F)c(F)c(F)c2F)c2c(-c3c(F)c(F)c(F)c(F)c3F)cccc21 to have a higher QED value.,CC1=Cc2ccccc2C1C1C(c2c(F)c(F)c(F)c(F)c2C#N)=C(c2c(F)c(F)c(F)c(F)c2F)c2c(-c3c(F)c(F)c(F)c(F)c3F)cccc21 @@ -6277,7 +6277,7 @@ BondNum,"The molecule has 21 single bonds, 1 double bond, and 3 rotatable bonds. FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amine group, 1 halo group, 1 sulfide group, and 1 sulfone group.",COc1ccc(Br)cc1S(=O)(=O)NC(C)Cc1ccsc1 AddComponent,Modify the molecule Cc1cc(C)n(CC(=O)N2CCCC(c3cc(C[NH+](C)C)n(C)n3)C2)c(=O)n1 by adding a hydroxyl.,Cc1nc(=O)n(CC(=O)N2CCCC(c3cc(C[NH+](C)C)n(C)n3)C2)c(C)c1O SubComponent,Please substitute a hydroxyl in the molecule CC(=O)Nc1ccc(O)c(CN2CCCC2=O)c1 with a nitro.,CC(=O)Nc1ccc(NO)c(CN2CCCC2=O)c1 -DelComponent,Remove a CCn1nc(NC(=O)NC2CCCNC2=O)cc1C1CC1 from the molecule amide.,CCn1nc(NC(=O)NC2CC2)cc1C1CC1 +DelComponent,Remove a amide from the molecule CCn1nc(NC(=O)NC2CCCNC2=O)cc1C1CC1.,CCn1nc(NC(=O)NC2CC2)cc1C1CC1 LogP,Modify the molecule O=S(=O)(Cl)c1cc(F)ccc1OCc1ccccc1 to decrease its LogP value.,O=S(=O)(S)c1cc(F)ccc1OCc1ccccc1 MR,Please optimize the molecule Cc1cnn(CCn2c(=O)[nH]c(Cl)c(C(C)C)c2=O)c1 to have a lower MR value.,Cc1cnn(CCn2c(=O)[nH]c(C#N)c(C(C)C)c2=O)c1 QED,Optimize the molecule COc1ccc(S(=O)(=O)NC(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C(C)C)cc1 to have a lower QED value.,COc1ccc(S(=O)(=O)NC(C(=O)NCC2(c3cccc(NO)c3)CCOCC2)C(C)C)cc1 @@ -6294,7 +6294,7 @@ AtomNum,"Please generate a molecule consisting 31 carbon atoms, 5 oxygen atoms, BondNum,"There is a molecule with 148 single bonds, 7 double bonds, and 109 rotatable bonds.",CCCCCCCCCCCCCCCCCCC(C)CC(C)C=C(C)C(=O)OC1C(O)C(COC(=O)C(C)C(O)C(C)CC(C)CCCCCCCCCCCCCCCCCC)OC(OC2OC(CO)C(OC(=O)C(C)C(O)C(C)CC(C)CCCCCCCCCCCCCCCCCC)C(O)C2OC(=O)C(C)=CC(C)CC(C)CCCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCCCC FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amide group, 1 halo group, 3 thioether groups, and 3 sulfide groups.",CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nccs1 AddComponent,Please add a aldehyde to the molecule Cc1nnc(Oc2cccnc2C(=O)[O-])s1.,O=CCCc1nnc(Oc2cccnc2C(=O)[O-])s1 -SubComponent,Please substitute a CCCCOCCNS(=O)(=O)c1ccc(F)c(C#N)c1 in the molecule nitrile with a halo.,CCCCOCCNS(=O)(=O)c1ccc(F)c(Cl)c1 +SubComponent,Please substitute a nitrile in the molecule CCCCOCCNS(=O)(=O)c1ccc(F)c(C#N)c1 with a halo.,CCCCOCCNS(=O)(=O)c1ccc(F)c(Cl)c1 DelComponent,Remove a amide from the molecule Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C.,Cc1ccc(Cl)cc1N(C)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C LogP,Please modify the molecule COC(=O)c1ccc(C)c(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 to decrease its LogP value.,COC(=O)c1ccc(C)c(NS(=O)(=O)c2c(C)cc(CC(=O)O)cc2C)c1 MR,Modify the molecule Cc1sc2nc(C[NH+](C)CC(N)=O)nc(Cl)c2c1C to decrease its MR value.,C[NH+]Cc1nc(Cl)c2c(C)c(C)sc2n1 @@ -6304,7 +6304,7 @@ BondNum,"There is a molecule with 12 single bonds, 1 double bond, 5 rotatable bo FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 ester group, and 1 halo group.",CCCn1cnnc1C(C(=O)OCC)c1cccc(Cl)c1 AddComponent,Please add a hydroxyl to the molecule NC(=S)CNC(=O)C(=O)NC1COc2ccccc21.,NC(=S)CNC(=O)C(=O)NC1COc2c(O)cccc21 SubComponent,Substitute a halo in the molecule COc1cc(NC(C)=O)c(Cl)cc1C(N)=O with a hydroxyl.,COc1cc(NC(C)=O)c(O)cc1C(N)=O -DelComponent,Modify the molecule nitrile by removing a COc1cc2c(cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)oc1ccccc12.,COc1cc2c(cc1NC(=O)CCc1c(C)cc(=O)[nH]c1C)oc1ccccc12 +DelComponent,Modify the molecule COc1cc2c(cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)oc1ccccc12 by removing a nitrile.,COc1cc2c(cc1NC(=O)CCc1c(C)cc(=O)[nH]c1C)oc1ccccc12 LogP,Modify the molecule C[NH2+]Cc1csc(-c2ccc3c(c2)ncn3C)n1 to have a lower LogP value.,C[NH2+]Cc1csc(-c2cc3ncn(C)c3cc2CC=O)n1 MR,Optimize the molecule CN(C)c1cccc(C(=O)OCc2nnc(-c3cccs3)o2)c1 to have a lower MR value.,CN(C)C(=O)OCc1nnc(-c2cccs2)o1 QED,Please optimize the molecule Cc1ncc2c(-c3ccc(F)cc3)csc2n1 to have a higher QED value.,Cc1ncc2c(-c3ccc(NO)cc3)csc2n1 @@ -6312,7 +6312,7 @@ AtomNum,"Please generate a molecule composed of 13 carbon atoms, 1 oxygen atom, BondNum,"There is a molecule consisting of 16 single bonds, 2 double bonds, 9 rotatable bonds, and 12 aromatic bonds.",CCN(CC)c1ccc(N(CCNC(=O)Cc2ccc(F)cc2)C(C)=O)c(C)c1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 2 amide groups, and 1 halo group.",Cc1ccc2cc(C(=O)NCCNC(=O)Cc3cccc(F)c3)c(C)nc2c1 AddComponent,Add a benzene ring to the molecule CC1CN2C(=O)c3c([O-])c(=O)ccn3NC2CO1.,CC1OCC2Nn3ccc(=O)c([O-])c3C(=O)N2C1c1ccccc1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(F)ccc1CCNC(=O)NCC(C)CCO with a thiol.,Cc1cc(S)ccc1CCNC(=O)NCC(C)CCO +SubComponent,Modify the molecule Cc1cc(F)ccc1CCNC(=O)NCC(C)CCO by substituting a halo with a thiol.,Cc1cc(S)ccc1CCNC(=O)NCC(C)CCO DelComponent,Please remove a amide from the molecule O=C(C1CCCC1)N1CCC(c2nc(Cc3cccs3)no2)C1.,c1csc(Cc2noc(C3CCC4CCCC43)n2)c1 LogP,Please optimize the molecule CC1C[NH+](Cc2ccccc2)CCC1[NH+]1CCCCC1 to have a lower LogP value.,CC1C(O)[NH+](Cc2ccccc2)CCC1[NH+]1CCCCC1 MR,Modify the molecule O=C(NC1CCCC[NH2+]C1)NC1CC(c2ccccc2F)C1 to have a higher MR value.,Nc1ccc(C2CC(NC(=O)NC3CCCC[NH2+]C3)C2)c(F)c1 @@ -6322,7 +6322,7 @@ BondNum,"The molecule contains 17 single bonds, 4 double bonds, 6 rotatable bond FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 thioether group, and 1 sulfide group.",CCN(CC)c1ccc(-c2nnc(SCc3nnc(Cc4ccccc4)o3)n2C)cc1 AddComponent,Add a hydroxyl to the molecule CC(C)N(CC(F)(F)F)C(=O)C=Cc1cccc(N)c1.,CC(CO)N(CC(F)(F)F)C(=O)C=Cc1cccc(N)c1 SubComponent,Modify the molecule CCCC(CO)(OC)C(F)C#CC(=O)[O-] by substituting a hydroxyl with a carboxyl.,CCCC(CC(=O)[OH])(OC)C(F)C#CC(=O)[O-] -DelComponent,Modify the molecule benzene ring by removing a Cc1cccc(-c2[nH]c(=O)cc3ccccc23)c1.,Cc1[nH]c(=O)cc2ccccc12 +DelComponent,Modify the molecule Cc1cccc(-c2[nH]c(=O)cc3ccccc23)c1 by removing a benzene ring.,Cc1[nH]c(=O)cc2ccccc12 LogP,Modify the molecule O=C1C(=O)N(CCC2CCCC2)c2cccc(Br)c21 to decrease its LogP value.,O=C1C(=O)N(CCC2CCC(S)C2)c2cccc(Br)c21 MR,Modify the molecule CCCCOc1ccc(C(OO)C2CCC(CCCC)CC2)cc1 to increase its MR value.,CCCCOc1ccc(C(OS)C2CCC(CCCC)CC2)cc1 QED,Please optimize the molecule NC(=S)c1ccc(Oc2ccccc2CO)cc1Cl to have a higher QED value.,Cc1ccccc1Oc1ccc(C(N)=S)c(Cl)c1 @@ -6331,7 +6331,7 @@ BondNum,"The molecule consists of 24 single bonds, 1 double bond, 2 rotatable bo FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, and 1 halo group.",CCOc1ccc(-c2cc(-c3ccc(C[NH3+])cc3)co2)cc1Cl AddComponent,Please add a amine to the molecule CC(=O)NC(CCSCc1nc2ccccc2[nH]1)C(=O)[O-].,CC(=O)NC(CCSCc1nc2cc(N)ccc2[nH]1)C(=O)[O-] SubComponent,Substitute a halo in the molecule O=C(NC(C(=O)N1CC(Cl)C2OCC(=O)C21)C1CCCC1)c1ncc(-c2cccnn2)s1 with a hydroxyl.,O=C(NC(C(=O)N1CC(O)C2OCC(=O)C21)C1CCCC1)c1ncc(-c2cccnn2)s1 -DelComponent,Modify the molecule halo by removing a O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)N1CCc2c(F)cc(F)cc21.,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)N1CCc2ccc(F)cc21 +DelComponent,Modify the molecule O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)N1CCc2c(F)cc(F)cc21 by removing a halo.,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)N1CCc2ccc(F)cc21 LogP,Please optimize the molecule Cc1cc(C)cc(NS(=O)(=O)c2ccc(F)c(C#N)c2)c1 to have a higher LogP value.,Cc1cc(C)cc(S(=O)(=O)c2ccc(F)c(C#N)c2)c1 MR,Optimize the molecule CC(=O)CC(C)(C)CC=C(C)CC(C)(C)CC=C(C)C(N)=O to have a higher MR value.,CC(=O)CC(C)(CC=C(C)CC(C)(C)CC=C(C)C(N)=O)CCC=O QED,Please modify the molecule CNC(=O)c1cccnc1NCc1ccc(N2CCOCC2)cc1C(F)(F)F to increase its QED value.,Cc1(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nccc-1 @@ -6339,8 +6339,8 @@ AtomNum,"The molecule consists of 17 carbon atoms, 2 oxygen atoms, 2 nitrogen at BondNum,"The molecule contains 18 single bonds, 1 double bond, 7 rotatable bonds, and 6 aromatic bonds.",CCOc1cc(C[NH+]2CCC([NH3+])C(O)C2)ccc1OCC=C(C)C FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 ketone group.",COc1ccc(C(=O)CC2CCCC[NH+]2C)cc1 AddComponent,Add a hydroxyl to the molecule Cc1ccc(NC(=O)C(C)NC(=O)c2ccc(Br)s2)cc1S(N)(=O)=O.,Cc1ccc(NC(=O)C(C)(O)NC(=O)c2ccc(Br)s2)cc1S(N)(=O)=O -SubComponent,Please substitute a CCOc1cc(C=NNC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(Br)c1OCC(=O)Nc1ccccc1F in the molecule halo with a carboxyl.,CCOc1cc(C=NNC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(C(=O)[OH])c1OCC(=O)Nc1ccccc1F -DelComponent,Remove a Cc1cccc(-c2cccc(N3CC[NH+](CCCCC4(C(=O)NCC(F)(F)F)c5ccccc5-c5ccccc54)CC3)c2)c1 from the molecule halo.,Cc1cccc(-c2cccc(N3CC[NH+](CCCCC4(C(=O)NCC(F)F)c5ccccc5-c5ccccc54)CC3)c2)c1 +SubComponent,Please substitute a halo in the molecule CCOc1cc(C=NNC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(Br)c1OCC(=O)Nc1ccccc1F with a carboxyl.,CCOc1cc(C=NNC(=O)c2ccc(-c3csc(Nc4ccc(C)cc4)n3)cc2)cc(C(=O)[OH])c1OCC(=O)Nc1ccccc1F +DelComponent,Remove a halo from the molecule Cc1cccc(-c2cccc(N3CC[NH+](CCCCC4(C(=O)NCC(F)(F)F)c5ccccc5-c5ccccc54)CC3)c2)c1.,Cc1cccc(-c2cccc(N3CC[NH+](CCCCC4(C(=O)NCC(F)F)c5ccccc5-c5ccccc54)CC3)c2)c1 LogP,Please optimize the molecule CCCC1[NH2+]CCc2c(C)cc(Cl)cc21 to have a lower LogP value.,CC(=O)c1cc(C)c2c(c1)C(CCC)[NH2+]CC2 MR,Modify the molecule Cc1cc(Br)ccc1Oc1cncc(C[NH2+]C2CC2)c1 to have a higher MR value.,CC(=O)c1ccc(Oc2cncc(C[NH2+]C3CC3)c2)c(C)c1 QED,Please optimize the molecule COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)C2c2cccs2)c1 to have a lower QED value.,COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)C2c2cccs2)c1N @@ -6348,7 +6348,7 @@ AtomNum,"There is a molecule consisting of 25 carbon atoms, 5 oxygen atoms, and BondNum,"There is a molecule with 21 single bonds, 5 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",CC1=C(C(=O)OCC[NH+](C)Cc2ccccc2)C(c2cccc(Cl)c2)C2C(=N1)COCCS2(=O)=O FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, and 2 amide groups.",COc1ccccc1CNC(=O)C1CCCN(C(=O)c2cc(C)cc(C)c2)C1 AddComponent,Please add a benzene ring to the molecule N#Cc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.,N#Cc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1c1ccccc1 -SubComponent,Substitute a CCC(CO)NC(=O)c1ccc(Cl)s1 in the molecule hydroxyl with a halo.,CCC(CF)NC(=O)c1ccc(Cl)s1 +SubComponent,Substitute a hydroxyl in the molecule with a halo.,CCC(CF)NC(=O)c1ccc(Cl)s1 DelComponent,Remove a hydroxyl from the molecule CC([NH3+])c1ccn(CCOCCO)c1.,CCOCCn1ccc(C(C)[NH3+])c1 LogP,Modify the molecule O=C1CC2CCC(C1)[NH+]2CC1CCC(F)(F)CC1 to decrease its LogP value.,O=C1CC2CCC(C1)[NH+]2CC1CCC(F)(S)CC1 MR,Please optimize the molecule CC(=O)c1cccn2c(C3CC3)nc(Cl)c12 to have a higher MR value.,O=C(Cc1ccccc1)c1cccn2c(C3CC3)nc(Cl)c12 @@ -6358,7 +6358,7 @@ BondNum,"There is a molecule consisting of 13 single bonds, 1 double bond, 3 rot FunctionalGroup,"Please generate a molecule with 1 benzene ring group, and 1 amide group.",Cc1nn(CC(=O)NCCC[NH+]2CCCCCC2)c(=O)c2cc(-c3ccccc3)nn12 AddComponent,Add a carboxyl to the molecule CC(C)(C)N(C(=O)[O-])c1ccccc1CCC(=O)c1nccn1-c1cccc2ccccc12.,CC(C)(C)N(C(=O)[O-])c1ccccc1CCC(=O)c1nccn1-c1cc(C(=O)O)cc2ccccc12 SubComponent,Please substitute a hydroxyl in the molecule COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(-c4cccc(C)c4)cc3-c3ccnc(CO)c3)c(C#N)c2)c(C)c1 with a nitro.,COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(Oc3ccc(-c4cccc(C)c4)cc3-c3ccnc(CNO)c3)c(C#N)c2)c(C)c1 -DelComponent,Please remove a CCC(Nc1cccnn1)c1ncc[nH]1 from the molecule amine.,CCC(c1cccnn1)c1ncc[nH]1 +DelComponent,Please remove a amine from the molecule CCC(Nc1cccnn1)c1ncc[nH]1.,CCC(c1cccnn1)c1ncc[nH]1 LogP,Modify the molecule c1ccc(C[NH2+]CCC2CO2)cc1 to have a lower LogP value.,NC(C[NH2+]Cc1ccccc1)C1CO1 MR,Modify the molecule O=C(Nc1cccnc1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)C1 to decrease its MR value.,O=C(Nc1cccnc1)N1CCC(=COc2ccc(C(F)(F)F)cn2)C1 QED,Optimize the molecule CCCC(CC)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 to have a lower QED value.,CCCC(CC)NC(=O)c1ccc(NO)c([N+](=O)[O-])c1 @@ -6367,7 +6367,7 @@ BondNum,"Please generate a molecule with 36 single bonds, 4 double bonds, 13 rot FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 halo group.",CC(C1CC1)N(C)c1ccc(C(=O)[O-])c(F)c1 AddComponent,Add a benzene ring to the molecule CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccco2)C1c1cccc(OCc2ccccc2)c1.,CC(C)CC(=O)C1=C(O)C(=O)N(Cc2cc(-c3ccccc3)co2)C1c1cccc(OCc2ccccc2)c1 SubComponent,Please substitute a halo in the molecule CCc1nnsc1C(=O)N1CC(=O)N(CC(F)(F)F)C1 with a thiol.,CCc1nnsc1C(=O)N1CC(=O)N(CC(F)(F)S)C1 -DelComponent,Please remove a C=C1Oc2ccc(OC)cc2C1O from the molecule hydroxyl.,C=C1Cc2cc(OC)ccc2O1 +DelComponent,Please remove a hydroxyl from the molecule C=C1Oc2ccc(OC)cc2C1O.,C=C1Cc2cc(OC)ccc2O1 LogP,Modify the molecule COc1ccc(C=N[N+]2=C(N)SC3CS(=O)(=O)CC32)cc1 to increase its LogP value.,COc1ccc(C=N[N+]2=CSC3CS(=O)(=O)CC32)cc1 MR,Please modify the molecule CC[NH2+]Cc1ccc(Cl)cc1Sc1n[nH]c(=O)n1C to increase its MR value.,CC[NH2+]Cc1ccc(NO)cc1Sc1n[nH]c(=O)n1C QED,Please modify the molecule Nc1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)o1 to decrease its QED value.,c1coc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1 @@ -6375,8 +6375,8 @@ AtomNum,"There is a molecule with 14 carbon atoms, 2 oxygen atoms, and 2 fluorin BondNum,"There is a molecule composed of 14 single bonds, 3 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",CCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cccc(C)c2)cc1 FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, and 2 halo groups.",O=C(Nc1cccc(Br)c1)Nc1ccc(C(=O)[O-])c(F)c1 AddComponent,Add a benzene ring to the molecule Cc1nc(NN)cc(NC2CC[NH+](C)CC2)n1.,Cc1nc(NN)cc(NC2CC[NH+](C)CC2c2ccccc2)n1 -SubComponent,Please substitute a CN(c1ncc(N)cc1Cl)C1CC1 in the molecule halo with a nitro.,CN(c1ncc(N)cc1NO)C1CC1 -DelComponent,Modify the molecule halo by removing a CC1OCCC1(O)C[NH2+]Cc1ccc(Cl)c(Cl)c1.,CC1OCCC1(O)C[NH2+]Cc1cccc(Cl)c1 +SubComponent,Please substitute a halo in the molecule CN(c1ncc(N)cc1Cl)C1CC1 with a nitro.,CN(c1ncc(N)cc1NO)C1CC1 +DelComponent,Modify the molecule CC1OCCC1(O)C[NH2+]Cc1ccc(Cl)c(Cl)c1 by removing a halo.,CC1OCCC1(O)C[NH2+]Cc1cccc(Cl)c1 LogP,Modify the molecule Cc1cc(C)c(OCc2csc(C(=O)Nc3ncn(Cc4c(Cl)cccc4Cl)n3)c2)c(C)c1 to have a lower LogP value.,Cc1cc(C)c(OCc2csc(C(=O)Nc3ncn(Cc4c(Cl)cccc4NO)n3)c2)c(C)c1 MR,Please modify the molecule Nc1ncc(C[NH+]2CCCC(C(=O)N3CCOCC3)C2)s1 to decrease its MR value.,Nc1ncc(C[NH+]2CCCC3COCCC32)s1 QED,Modify the molecule CCC=CC(C(=O)NCCCC)C(O)c1ccccc1 to have a lower QED value.,CCC=CC(CO)C(=O)NCCCC @@ -6411,7 +6411,7 @@ AtomNum,"Please generate a molecule with 30 carbon atoms, 9 oxygen atoms, 3 nitr BondNum,"There is a molecule with 9 single bonds, 3 double bonds, 6 rotatable bonds, and 20 aromatic bonds.",COC(=O)COc1cccn2c1c(C(=O)C(N)=O)c1scc(-c3ccccc3)c12 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amine group, and 2 halo groups.",O=C(Nc1ccccc1Br)N1CCC2(CC1)Nc1cc(F)ccc1-n1cccc12 AddComponent,Please add a benzene ring to the molecule O=C1NC(Cc2ccc(O)cc2)C(O)=NN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(N=C(O)C(Cc2ccc(O)cc2)NC(=O)c2cccc(n2)C(O)=NC(Cc2ccc(O)cc2)C(O)=NN2C(=O)c3ccc5c6c(ccc(c36)C2=O)C(=O)N(N=C(O)C(Cc2ccc(O)cc2)N=C(O)c2cccc1n2)C5=O)C4=O.,O=C1NC(Cc2ccc(O)cc2)C(O)=NN2C(=O)c3ccc4c5c(c(-c6ccccc6)cc(c35)C2=O)C(=O)N(N=C(O)C(Cc2ccc(O)cc2)NC(=O)c2cccc(n2)C(O)=NC(Cc2ccc(O)cc2)C(O)=NN2C(=O)c3ccc5c6c(ccc(c36)C2=O)C(=O)N(N=C(O)C(Cc2ccc(O)cc2)N=C(O)c2cccc1n2)C5=O)C4=O -SubComponent,Modify the molecule halo by substituting a Cc1ccc(F)cc1CC(C(C)C)C(C)Br with a thiol.,Cc1ccc(S)cc1CC(C(C)C)C(C)Br +SubComponent,Modify the molecule Cc1ccc(F)cc1CC(C(C)C)C(C)Br by substituting a halo with a thiol.,Cc1ccc(S)cc1CC(C(C)C)C(C)Br DelComponent,Remove a benzene ring from the molecule CC(C)=CCN(Cc1ncc[nH]1)c1ccccc1.,CC(C)=CCNCc1ncc[nH]1 LogP,Please optimize the molecule COCCNC(=O)c1ccc(CSc2nnc(COC)n2-c2ccc(OC)cc2)cc1 to have a lower LogP value.,COCCNC(=O)c1ccc(CSc2nnc(COC)n2-c2ccc(OC)cc2)c(CC=O)c1 MR,Please optimize the molecule Cc1[nH]ncc1CCCNC(=O)CSCC(=O)[O-] to have a lower MR value.,Cc1[nH]ncc1CCCSCC(=O)[O-] @@ -6421,7 +6421,7 @@ BondNum,"The molecule consists of 11 single bonds, and 8 rotatable bonds.",CCC[N FunctionalGroup,"There is a molecule with 2 thioether groups, and 1 sulfide group.",CC[NH+](CC(=O)[O-])C1CC(NC(=O)NCC2CCSCC2)C1 AddComponent,Add a hydroxyl to the molecule C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1.,C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1O SubComponent,Please substitute a hydroxyl in the molecule COc1cc(C2c3cc4c(cc3C(CCC(=O)[O-])C3COC(=O)C23)OCO4)cc(OC)c1O with a nitro.,COc1cc(C2c3cc4c(cc3C(CCC(=O)[O-])C3COC(=O)C23)OCO4)cc(OC)c1NO -DelComponent,Remove a CC(C)c1ccc(-c2nc3ncccn3c2C#N)cc1 from the molecule nitrile.,CC(C)c1ccc(-c2cn3cccnc3n2)cc1 +DelComponent,Remove a nitrile from the molecule CC(C)c1ccc(-c2nc3ncccn3c2C#N)cc1.,CC(C)c1ccc(-c2cn3cccnc3n2)cc1 LogP,Modify the molecule O=C(CCCCCCC(=O)Nc1ccc(F)cc1)NO to decrease its LogP value.,O=C(CCCCCc1ccc(F)cc1)NO MR,Modify the molecule [NH3+]Cc1ccc(C(=O)N2CCC3(CC2)OCCO3)nc1 to decrease its MR value.,[NH3+]Cc1cc2CCC3(CCn-2c1)OCCO3 QED,Modify the molecule CCCN1c2cc(OC)c(C=Nc3ccc(Br)cc3)cc2C(C)=CC1(C)C to have a higher QED value.,CCCN1c2cc(OC)c(C=Nc3ccccc3)cc2C(C)=CC1(C)C @@ -6430,7 +6430,7 @@ BondNum,"The molecule consists of 13 single bonds, 1 double bond, 8 rotatable bo FunctionalGroup,The molecule is composed of and 1 halo group.,NC(=O)Nc1ccc(F)cn1 AddComponent,Add a hydroxyl to the molecule O=[N+]([O-])c1cccc(Cn2ccnc2-c2cccc(Br)c2)c1.,O=[N+]([O-])c1cc(Cn2ccnc2-c2cccc(Br)c2)ccc1O SubComponent,Substitute a hydroxyl in the molecule CC(NC(=O)C(CSCC(NC(=O)OCc1ccccc1)C(O)OCc1ccccc1)NC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 with a nitrile.,CC(NC(=O)C(CSCC(NC(=O)OCc1ccccc1)C(C#N)OCc1ccccc1)NC(=O)CCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 -DelComponent,Please remove a NNC(Cc1cc(F)ccc1Br)C1Cc2ccccc21 from the molecule amine.,NC(Cc1cc(F)ccc1Br)C1Cc2ccccc21 +DelComponent,Please remove a amine from the molecule NNC(Cc1cc(F)ccc1Br)C1Cc2ccccc21.,NC(Cc1cc(F)ccc1Br)C1Cc2ccccc21 LogP,Please modify the molecule CC(c1ccccc1Cl)N(C)C(=O)CC([NH3+])C1CC1 to decrease its LogP value.,CC(Cl)N(C)C(=O)CC([NH3+])C1CC1 MR,Modify the molecule O=C(NCCc1ccc(Cl)s1)C1C[NH2+]CCO1 to have a higher MR value.,O=C(NCCc1ccc(Cl)s1)C1C[NH2+]C(O)CO1 QED,Modify the molecule CC(C)c1cc(-c2ccccc2)nc(-c2cccnc2)c1 to have a higher QED value.,CC(C)c1ccnc(-c2cccnc2)c1 @@ -6448,7 +6448,7 @@ BondNum,"The molecule has 14 single bonds, 1 double bond, 6 rotatable bonds, and FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 ester group, 1 thioether group, and 1 sulfide group.",COc1ccc2c(c1)CC(Sc1ccc(OCC[NH+]3CCCCC3)cc1)C1C2CCC2(C)C(OC(C)=O)CCC12 AddComponent,Modify the molecule CC([NH3+])c1ccc(Oc2ccc(CO)cc2)c(F)c1 by adding a carboxyl.,CC([NH3+])c1cc(F)c(Oc2ccc(CO)cc2)c(C(=O)O)c1 SubComponent,Modify the molecule Nc1ccc(C(F)(C(F)(F)F)C(F)(F)Br)cc1S(=O)(=O)C(F)(F)F by substituting a halo with a aldehyde.,CC(=O)C(c1ccc(N)c(S(=O)(=O)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)Br -DelComponent,Modify the molecule benzene ring by removing a Oc1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1O.,OOC[NH2+]C12CC3CC(CC(C3)C1)C2 +DelComponent,Modify the molecule Oc1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1O by removing a benzene ring.,OOC[NH2+]C12CC3CC(CC(C3)C1)C2 LogP,Please optimize the molecule CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)N4CC(=O)Nc5ccccc54)cc3)cc2C1=O to have a lower LogP value.,CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)N4CC(=O)Nc5ccccc54)cc3N)cc2C1=O MR,Modify the molecule COc1ccccc1C1CC(CO)=NN1 to decrease its MR value.,COc1ccccc1C1CC(C)=NN1 QED,Please optimize the molecule N#Cc1sccc1NN=C(c1ccccc1)c1ccccc1 to have a lower QED value.,O=C([OH])c1sccc1NN=C(c1ccccc1)c1ccccc1 @@ -6474,7 +6474,7 @@ AtomNum,"The molecule contains 13 carbon atoms, 2 oxygen atoms, and 1 nitrogen a BondNum,"Please generate a molecule composed of 4 single bonds, 1 double bond, 1 triple bond, 3 rotatable bonds, and 17 aromatic bonds.",N#Cc1c(N=Cc2ccccc2)n[nH]c1-c1ccccc1 FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 3 halo groups, and 1 sulfide group.",[NH3+]Cc1ccc(Sc2ccccc2)cc1C(F)(F)F AddComponent,Please add a hydroxyl to the molecule C[NH2+]C(COCCC1CC1)c1cccc(C)c1.,C[NH2+]C(COCC(O)C1CC1)c1cccc(C)c1 -SubComponent,Please substitute a COc1c2ccccc2c(OC)c2cc(S(=O)(=O)OC(Cl)c3ccccc3)ccc12 in the molecule halo with a thiol.,COc1c2ccccc2c(OC)c2cc(S(=O)(=O)OC(S)c3ccccc3)ccc12 +SubComponent,Please substitute a halo in the molecule COc1c2ccccc2c(OC)c2cc(S(=O)(=O)OC(Cl)c3ccccc3)ccc12 with a thiol.,COc1c2ccccc2c(OC)c2cc(S(=O)(=O)OC(S)c3ccccc3)ccc12 DelComponent,Remove a amine from the molecule CCn1ncc2c(NC3CCC(=O)CC3)c(C3=NOC4(CCC4)C3)c[nH+]c21.,CCn1ncc2c(C3CCC(=O)CC3)c(C3=NOC4(CCC4)C3)c[nH+]c21 LogP,Modify the molecule CCC(C)[NH+](CCOC)CC(O)C(C)C to have a lower LogP value.,CCC(C)[NH+](CCOCO)CC(O)C(C)C MR,Modify the molecule O=C(CCC1CCCCC1)NC1CCCC1CCl to have a higher MR value.,O=C(CCC1CCCCC1)NC1CCCC1CS @@ -6483,7 +6483,7 @@ AtomNum,"Please generate a molecule composed of 13 carbon atoms, 1 oxygen atom, BondNum,"The molecule consists of 10 single bonds, 6 double bonds, 8 rotatable bonds, and 22 aromatic bonds.",Cc1ccc(S(=O)(=O)ONC(=O)C=Cc2ccn(S(=O)(=O)c3ccc(-c4ccccn4)s3)c2)cc1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ketone group, 1 amide group, and 1 sulfide group.",CCOc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccc(OC(C)C)c4)C3c3cccnc3)sc2c1 AddComponent,Please add a benzene ring to the molecule CCNc1cc(C(=O)Nc2nnc(C)c(C)n2)cc(Cl)n1.,Cc1nnc(NC(=O)c2cc(Cl)nc(NCCc3ccccc3)c2)nc1C -SubComponent,Modify the molecule halo by substituting a C[NH+](Cc1ccccc1)Cc1cc(C(=O)NCc2cccc(F)c2F)no1 with a nitro.,C[NH+](Cc1ccccc1)Cc1cc(C(=O)NCc2cccc(NO)c2F)no1 +SubComponent,Modify the molecule C[NH+](Cc1ccccc1)Cc1cc(C(=O)NCc2cccc(F)c2F)no1 by substituting a halo with a nitro.,C[NH+](Cc1ccccc1)Cc1cc(C(=O)NCc2cccc(NO)c2F)no1 DelComponent,Remove a amide from the molecule CCOc1c(C(C)=CC(=O)Nc2cccc(C)n2)cc2c(-c3cccc4ccccc34)coc2c1C.,CCOc1c(C(C)c2cccc(C)n2)cc2c(-c3cccc4ccccc34)coc2c1C LogP,Modify the molecule CCNc1cc(Cl)nc(-c2cccnc2)n1 to increase its LogP value.,CCc1cc(Cl)nc(-c2cccnc2)n1 MR,Please optimize the molecule CCOC(=O)C[N+](C)(CC(=O)OCC)C(N)=O to have a higher MR value.,CCOC(=O)C[N+](C)(C(N)=O)C(O)C(=O)OCC @@ -6519,7 +6519,7 @@ AtomNum,"Please generate a molecule consisting 40 carbon atoms, 10 oxygen atoms, BondNum,"The molecule has 4 single bonds, 2 rotatable bonds, and 11 aromatic bonds.",CC(C)Oc1nncc2ccccc12 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 halo group.",Cc1ccccc1C[NH+](C)CC1CC(Br)C1 AddComponent,Please add a benzene ring to the molecule CCNC(NC(C)Cc1c(C)nn(C)c1C)=[NH+]CC(C)Oc1ccc(F)cc1.,CCNC(NC(C)Cc1c(C)nn(C)c1Cc1ccccc1)=[NH+]CC(C)Oc1ccc(F)cc1 -SubComponent,Substitute a Cc1cc(Br)ccc1NC(=O)NCc1ccnc(-n2cccn2)c1 in the molecule halo with a nitrile.,Cc1cc(C#N)ccc1NC(=O)NCc1ccnc(-n2cccn2)c1 +SubComponent,Substitute a halo in the molecule with a nitrile.,Cc1cc(C#N)ccc1NC(=O)NCc1ccnc(-n2cccn2)c1 DelComponent,Modify the molecule CCCc1cccc(C([NH3+])c2cnc3ccsc3c2)c1 by removing a benzene ring.,CCCC([NH3+])c1cnc2ccsc2c1 LogP,Modify the molecule Fc1ccc(NC(c2ccc(F)cc2)C2CC2)cc1 to have a lower LogP value.,Fc1ccc(C(c2ccc(F)cc2)C2CC2)cc1 MR,Please modify the molecule CC(Cl)C(C)(C)NC(=O)c1nn(C)c2ccccc12 to increase its MR value.,CC(C(=O)[OH])C(C)(C)NC(=O)c1nn(C)c2ccccc12 @@ -6529,7 +6529,7 @@ BondNum,"Please generate a molecule composed of 8 single bonds, 2 double bonds, FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 amide group, 1 thioether group, and 1 sulfide group.",C=CCn1c(SCC(=O)N(C)C)nnc1-c1cccc(C)c1 AddComponent,Please add a hydroxyl to the molecule C#CCCSc1ccc(C(=O)[O-])o1.,C#CCCSc1oc(C(=O)[O-])cc1O SubComponent,Modify the molecule COc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccccc2F)cc1Cl by substituting a halo with a thiol.,COc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+](C)C)C2c2ccccc2S)cc1Cl -DelComponent,Please remove a c1ccc2sc(NCc3ccn(C4CCCC4)n3)nc2c1 from the molecule amine.,c1ccc2sc(Cc3ccn(C4CCCC4)n3)nc2c1 +DelComponent,Please remove a amine from the molecule c1ccc2sc(NCc3ccn(C4CCCC4)n3)nc2c1.,c1ccc2sc(Cc3ccn(C4CCCC4)n3)nc2c1 LogP,Optimize the molecule Cc1ccc(-c2nc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc3c2oc2ccccc23)cc1-c1ccccc1Oc1ccccc1 to have a higher LogP value.,Cc1ccc(-c2nc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)nc3c2oc2ccccc23)c(-c2ccccc2)c1-c1ccccc1Oc1ccccc1 MR,Optimize the molecule O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)C3CC(Oc4cccc(C(=O)NC5CCC6C7CCCC8CCCC(C9CCCC5C96)C87)c4)C4C5C(Oc6cccc(C(=O)NC7CCC8C9CCCC%10CCCC(C%11CCCC7C%118)C%109)c6)CC6C(=O)N(c7cc(C(=O)[O-])cc(C(=O)[O-])c7)C(=O)C7CC(Oc8cccc(C(=O)NC9CCC%10C%11CCCC%12CCCC(C%13CCCC9C%13%10)C%12%11)c8)C(C8C(Oc9cccc(C(=O)NC%10CCC%11C%12CCCC%13CCCC(C%14CCCC%10C%14%11)C%13%12)c9)CC(C2=O)C3C48)C5C67)c1 to have a higher MR value.,O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)C3CC(Oc4cccc(C(=O)NC5CCC6C7CCCC8CCCC(C9CCCC5C96)C87)c4)C4C5C(Oc6cccc(C(=O)NC7CCC8C9CCCC%10CCCC(C%11CCCC7C%118)C%109)c6)CC6C(=O)N(c7cc(C(=O)[O-])cc(C(=O)[O-])c7)C(=O)C7CC(Oc8cccc(C(=O)NC9CCC%10C%11CCCC%12CCCC(C%12%11)C%11CCCC9C%11%10c9ccccc9)c8)C(C8C(Oc9cccc(C(=O)NC%10CCC%11C%12CCCC%13CCCC(C%14CCCC%10C%14%11)C%13%12)c9)CC(C2=O)C3C48)C5C67)c1 QED,Optimize the molecule c1ccc(N2Cc3ccccc3N(c3ccccc3)Cc3ccccc32)cc1 to have a higher QED value.,c1ccc(N2Cc3ccccc3NCc3ccccc32)cc1 @@ -6538,7 +6538,7 @@ BondNum,"There is a molecule with 25 single bonds, 2 double bonds, 6 rotatable b FunctionalGroup,"There is a molecule with 1 hydroxyl group, 1 amide group, and 1 sulfide group.",CC(C)Oc1c(C(N)=O)sc2cccc(O)c12 AddComponent,Please add a benzene ring to the molecule CC(C)CCc1c([O-])nc(SCC(=O)N2CCCCC2)[nH]c1=O.,CC(C)CCc1c([O-])nc(SCC(=O)N2CCCCC2c2ccccc2)[nH]c1=O SubComponent,Substitute a halo in the molecule NNC(CC1Cc2ccccc21)c1ccccc1F with a aldehyde.,CC(=O)c1ccccc1C(CC1Cc2ccccc21)NN -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(CC(C[NH3+])c2cccs2)cc1Br.,COC(Br)C(C[NH3+])c1cccs1 +DelComponent,Modify the molecule COc1ccc(CC(C[NH3+])c2cccs2)cc1Br by removing a benzene ring.,COC(Br)C(C[NH3+])c1cccs1 LogP,Modify the molecule COCC(=O)CC(=O)c1cccc(C#N)c1 to have a lower LogP value.,COCC(=O)CC(=O)C#N MR,Please modify the molecule CN(C)C(=O)c1sc2cnc(Nc3ccc(N4CC5CC(C4)[NH+]5C)cn3)nc2c1C1CCCC1 to decrease its MR value.,CN(C)C(=O)c1sc2cnc(-c3ccc(N4CC5CC(C4)[NH+]5C)cn3)nc2c1C1CCCC1 QED,Optimize the molecule CC=C1CCC2C3CCC4CC(O)(COC)CCC4C3CCC12C to have a lower QED value.,CC(=O)C1(COC)CCC2C(CCC3C2CCC2(C)C(=CC)CCC32)C1 @@ -6546,7 +6546,7 @@ AtomNum,"There is a molecule with 23 carbon atoms, 2 oxygen atoms, 4 nitrogen at BondNum,"The molecule consists of 15 single bonds, 2 double bonds, 5 rotatable bonds, and 11 aromatic bonds.",Cc1cccc(-n2ncc(C(=O)N3CCCC(CCC(=O)[O-])C3)c2C)c1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 2 halo groups, 1 sulfide group, and 1 sulfone group.",[N-]=[N+]=Nc1cc(F)c(S(=O)(=O)N(C(=O)[O-])c2cscn2)c(F)c1 AddComponent,Please add a carboxyl to the molecule CCOC(=O)CNC(=O)Cn1c(-c2cccc(Cl)c2)nc2cccnc21.,CCOC(=O)CNC(=O)Cn1c(-c2cccc(Cl)c2C(=O)O)nc2cccnc21 -SubComponent,Modify the molecule halo by substituting a CCN(c1ccc(C)cc1)c1nc(Cl)ncc1C with a nitrile.,CCN(c1ccc(C)cc1)c1nc(C#N)ncc1C +SubComponent,Modify the molecule CCN(c1ccc(C)cc1)c1nc(Cl)ncc1C by substituting a halo with a nitrile.,CCN(c1ccc(C)cc1)c1nc(C#N)ncc1C DelComponent,Please remove a amide from the molecule CC(C)CCNC(=O)CCC(=O)N1CCCCCC1.,CC(C)CCNC(=O)CC1CCCCC1 LogP,Modify the molecule CCC(C)(C)CCc1ccccc1OC to decrease its LogP value.,CCC(C)(C)CCc1cc(N)ccc1OC MR,Optimize the molecule Cc1ccc(C(=O)N(C)c2cccc(C(N)=S)c2)cc1F to have a higher MR value.,Cc1ccc(C(=O)N(C)c2cccc(C(N)=S)c2)cc1NO @@ -6555,7 +6555,7 @@ AtomNum,"Please generate a molecule with 37 carbon atoms, 5 oxygen atoms, 6 nitr BondNum,"The molecule is composed of 13 single bonds, 3 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",Cc1cc([N+](=O)[O-])c(S(=O)(=O)N2CCCSCC2)cc1C FunctionalGroup,There is a molecule with and 1 amide group.,Cc1cc(CNC(=O)CCc2n[nH]c(C)c2C)n(C)n1 AddComponent,Add a carboxyl to the molecule COc1ccccc1CC(C[NH3+])C(=O)NC1CC1.,COc1c(CC(C[NH3+])C(=O)NC2CC2)cccc1C(=O)O -SubComponent,Please substitute a CCCCCCCCCCC(C)(O)C(N)=O in the molecule hydroxyl with a nitro.,CCCCCCCCCCC(C)(NO)C(N)=O +SubComponent,Please substitute a hydroxyl in the molecule CCCCCCCCCCC(C)(O)C(N)=O with a nitro.,CCCCCCCCCCC(C)(NO)C(N)=O DelComponent,Remove a halo from the molecule CC(CBr)Cc1ccsc1Cl.,CC(C)Cc1ccsc1Cl LogP,Please optimize the molecule O=C([O-])C=C(Cc1cc(Cl)cc(Cl)c1)C(F)(F)F to have a lower LogP value.,O=C([O-])C=C(Cc1cc(Cl)cc(Cl)c1O)C(F)(F)F MR,Modify the molecule Cn1cc([O-])n(CCBr)c1=O to have a lower MR value.,Cn1cc([O-])n(CCC#N)c1=O @@ -6565,7 +6565,7 @@ BondNum,"The molecule contains 9 single bonds, 2 double bonds, 4 rotatable bonds FunctionalGroup,The molecule contains and 1 benzene ring group.,CC[NH2+]Cc1nc(C)ccc1OCC=Cc1ccccc1 AddComponent,Modify the molecule CC([NH3+])C1CCCCN1Cc1ccccc1OC(F)F by adding a benzene ring.,CC([NH3+])(c1ccccc1)C1CCCCN1Cc1ccccc1OC(F)F SubComponent,Modify the molecule CC(NC(=O)c1ccccc1F)C(=O)Nc1cc(Br)ccc1N1CC[NH2+]CC1 by substituting a halo with a carboxyl.,CC(NC(=O)c1ccccc1C(=O)[OH])C(=O)Nc1cc(Br)ccc1N1CC[NH2+]CC1 -DelComponent,Modify the molecule benzene ring by removing a COCC(C)CNc1ccc(C=O)cc1[N+](=O)[O-].,COCC(C)CN(C=O)[N+](=O)[O-] +DelComponent,Modify the molecule COCC(C)CNc1ccc(C=O)cc1[N+](=O)[O-] by removing a benzene ring.,COCC(C)CN(C=O)[N+](=O)[O-] LogP,Please modify the molecule CSc1ccc2cc(COc3ccc(-c4ccc(C#N)cc4)cc3)c(Cl)nc2c1 to decrease its LogP value.,CSc1ccc2cc(COc3ccc(-c4ccc(C#N)cc4)cc3CC=O)c(Cl)nc2c1 MR,Please optimize the molecule CCCC(CCC)C(Cl)c1cnn(-c2ccccc2)c1 to have a higher MR value.,CCCC(CCC)C(Cl)c1cnn(-c2ccc(-c3ccccc3)cc2)c1 QED,Please modify the molecule CCNc1cc(NCC(N)=O)ncn1 to decrease its QED value.,CCNc1cc(NC(C(N)=O)C(=O)O)ncn1 @@ -6573,8 +6573,8 @@ AtomNum,"Please generate a molecule consisting 20 carbon atoms, 7 oxygen atoms, BondNum,"There is a molecule with 19 single bonds, 4 double bonds, 12 rotatable bonds, and 12 aromatic bonds.",CCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O FunctionalGroup,"Please generate a molecule composed of 1 ketone group, and 1 amine group.",CN[N+]12C3=C4C=CC(C3)OC(C)(C=CCn3c5c(c6c7c(c4c1c63)C=NC=7)C(=O)CCC=5)C2OC AddComponent,Please add a carboxyl to the molecule CCOC(=O)C[NH2+]C(CC1CCCCC1)C(=O)N1CCCCC1CCOc1ccc(C(N)=[NH2+])cc1.,CCOC(=O)C[NH2+]C(C(=O)N1CCCCC1CCOc1ccc(C(N)=[NH2+])cc1)C(C(=O)O)C1CCCCC1 -SubComponent,Modify the molecule nitro by substituting a Cc1cccc(C=NNC(=O)c2nn(Cc3cccc(Br)c3)cc2[N+](=O)[O-])n1 with a thiol.,Cc1cccc(C=NNC(=O)c2nn(Cc3cccc(Br)c3)cc2[SH]=O)n1 -DelComponent,Modify the molecule benzene ring by removing a Clc1ccccc1CSc1ccncc1Br.,ClCSc1ccncc1Br +SubComponent,Modify the molecule Cc1cccc(C=NNC(=O)c2nn(Cc3cccc(Br)c3)cc2[N+](=O)[O-])n1 by substituting a nitro with a thiol.,Cc1cccc(C=NNC(=O)c2nn(Cc3cccc(Br)c3)cc2[SH]=O)n1 +DelComponent,Modify the molecule Clc1ccccc1CSc1ccncc1Br by removing a benzene ring.,ClCSc1ccncc1Br LogP,Optimize the molecule COCC[NH+]1CCC(C[NH+](Cc2ccc(Cl)s2)CC2CCCO2)CC1 to have a lower LogP value.,COCC[NH+]1CCC(C[NH+](Cc2ccc(Cl)s2)CC2CCC(CC=O)O2)CC1 MR,Optimize the molecule Cc1sc(NC2COc3ccccc32)nc1C(=O)[O-] to have a lower MR value.,Cc1sc(C2COc3ccccc32)nc1C(=O)[O-] QED,Modify the molecule CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] to increase its QED value.,CC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC(N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] @@ -6582,8 +6582,8 @@ AtomNum,"There is a molecule composed of 19 carbon atoms, 4 oxygen atoms, 2 nitr BondNum,"Please generate a molecule consisting 27 single bonds, 2 double bonds, 8 rotatable bonds, and 12 aromatic bonds.",CCOc1ncc(C2(O)CCC([NH+]3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1 FunctionalGroup,The molecule consists of and 1 halo group.,CCC([NH2+]C(C)c1ccc(F)cn1)c1ncc[nH]1 AddComponent,Add a amine to the molecule C[NH2+]CC1(C[NH+]2CCC3(CCCC3)CC2)CCCOC1.,C[NH2+]CC1(C[NH+]2CCC3(CCCC3)C(N)C2)CCCOC1 -SubComponent,Modify the molecule halo by substituting a CCC(C)Oc1cccc(Br)c1C(N)=[NH2+] with a carboxyl.,CCC(C)Oc1cccc(C(=O)[OH])c1C(N)=[NH2+] -DelComponent,Modify the molecule benzene ring by removing a Cc1ccc(S(=O)(=O)NC2CCCCCC2C)cc1N.,CNS(=O)(=O)NC1CCCCCC1C +SubComponent,Modify the molecule CCC(C)Oc1cccc(Br)c1C(N)=[NH2+] by substituting a halo with a carboxyl.,CCC(C)Oc1cccc(C(=O)[OH])c1C(N)=[NH2+] +DelComponent,Modify the molecule Cc1ccc(S(=O)(=O)NC2CCCCCC2C)cc1N by removing a benzene ring.,CNS(=O)(=O)NC1CCCCCC1C LogP,Modify the molecule Cc1cc(C(C#N)c2ccccc2F)nc(Nc2ccc(C#N)cc2)n1 to have a lower LogP value.,Cc1cc(C(O)c2ccccc2F)nc(Nc2ccc(C#N)cc2)n1 MR,Modify the molecule O=C(NCCc1cncnc1)Nc1cccc(C(F)(F)F)c1 to have a lower MR value.,O=C(NCCc1cncnc1)NC(F)(F)F QED,Modify the molecule COCCC(C)(Nc1ccccc1Cl)C(=O)[O-] to decrease its QED value.,COCCC(C)(Nc1ccccc1O)C(=O)[O-] @@ -6591,8 +6591,8 @@ AtomNum,"The molecule has 22 carbon atoms, 4 oxygen atoms, 3 nitrogen atoms, and BondNum,"There is a molecule with 12 single bonds, 4 double bonds, 5 rotatable bonds, and 12 aromatic bonds.",COc1ccc(S(=O)(=O)N2CC(C=Cc3ccc(Cl)cc3)OC2=S)cc1 FunctionalGroup,"Please generate a molecule with 2 amine groups, 1 halo group, 1 sulfide group, and 1 sulfone group.",O=S(=O)(NCC1CCC(Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1)N1CCCCC1 AddComponent,Please add a benzene ring to the molecule CCC1(C(=O)[O-])CCCN(C(=O)Cc2ccc(N)cn2)C1.,CCC1(C(=O)[O-])CCCN(C(=O)C(c2ccccc2)c2ccc(N)cn2)C1 -SubComponent,Please substitute a COc1cc(-c2coc3cc(OC)c([O-])c(=O)c-3c2[O-])cc(O)c1OC in the molecule hydroxyl with a nitro.,COc1cc(-c2coc3cc(OC)c([O-])c(=O)c-3c2[O-])cc(NO)c1OC -DelComponent,Please remove a C=NC=CC(C(=O)[O-])=C(C)[NH2+]CC1CCCc2cc(N(C)c3ccc(COC)cc3)ccc21 from the molecule benzene ring.,C=NC=CC(C(=O)[O-])=C(C)[NH2+]CC1CCCc2cc(N(C)COC)ccc21 +SubComponent,Please substitute a hydroxyl in the molecule COc1cc(-c2coc3cc(OC)c([O-])c(=O)c-3c2[O-])cc(O)c1OC with a nitro.,COc1cc(-c2coc3cc(OC)c([O-])c(=O)c-3c2[O-])cc(NO)c1OC +DelComponent,Please remove a benzene ring from the molecule C=NC=CC(C(=O)[O-])=C(C)[NH2+]CC1CCCc2cc(N(C)c3ccc(COC)cc3)ccc21.,C=NC=CC(C(=O)[O-])=C(C)[NH2+]CC1CCCc2cc(N(C)COC)ccc21 LogP,Modify the molecule CC(C)CC(NC(=O)CNC(=O)C([NH3+])CS)C(=O)NC(CC(=O)[O-])C(=O)[O-] to have a higher LogP value.,CC(C)CC(NC(=O)CNC(=O)C([NH3+])CBr)C(=O)NC(CC(=O)[O-])C(=O)[O-] MR,Modify the molecule COc1ccc(Oc2cc(N)cc(OC(C)C)c2)c(Br)c1 to decrease its MR value.,COc1ccc(Oc2cc(N)cc(OC(C)C)c2)cc1 QED,Please optimize the molecule CCc1nn(C)cc1C(=O)c1cscc1C(F)(F)F to have a lower QED value.,CCc1nn(C)cc1C(=O)c1cscc1C(F)F @@ -6609,7 +6609,7 @@ AtomNum,"The molecule is composed of 24 carbon atoms, 3 oxygen atoms, and 4 nitr BondNum,"Please generate a molecule with 5 single bonds, 1 double bond, 3 rotatable bonds, and 17 aromatic bonds.",CN(Cc1ccc2ccccc2c1)C(=O)c1cnccn1 FunctionalGroup,"Please generate a molecule composed of 2 hydroxyl groups, and 2 amine groups.",CN(CCO)c1nnccc1C(N)=[NH+]O AddComponent,Please add a hydroxyl to the molecule O=C(Nc1ccon1)C1CCN(c2ccc(-n3cncn3)nn2)CC1.,O=C(Nc1ccon1)C1(O)CCN(c2ccc(-n3cncn3)nn2)CC1 -SubComponent,Modify the molecule halo by substituting a CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)[O-])c1ccc(Cl)c(Cl)c1 with a aldehyde.,CC(=O)c1ccc(C(Oc2c(CCC)cc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2CCC)C(=O)[O-])cc1Cl +SubComponent,Modify the molecule CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc(CCC)c1OC(C(=O)[O-])c1ccc(Cl)c(Cl)c1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(C(Oc2c(CCC)cc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2CCC)C(=O)[O-])cc1Cl DelComponent,Remove a benzene ring from the molecule COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2cccnc2)cc1Cl.,COc1ccc(NC(=O)COC(=O)Nc2cccnc2)cc1Cl LogP,Please modify the molecule CCCc1c(NC)ncnc1Oc1cccc([N+](=O)[O-])c1 to increase its LogP value.,CCCc1c(C)ncnc1Oc1cccc([N+](=O)[O-])c1 MR,Please optimize the molecule Cc1nn(-c2ccccc2)cc1S(=O)(=O)Nc1nccs1 to have a higher MR value.,Cc1nn(-c2cccc(C#N)c2)cc1S(=O)(=O)Nc1nccs1 @@ -6618,7 +6618,7 @@ AtomNum,"The molecule is composed of 14 carbon atoms, 2 oxygen atoms, 2 nitrogen BondNum,"There is a molecule composed of 12 single bonds, 2 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",CCN(C(=O)C(C)(C)C(=O)NC(C)C)c1ccccc1 FunctionalGroup,"The molecule consists of 2 benzene ring groups, and 1 ketone group.",C=C(CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)OC(C)(C)C AddComponent,Add a benzene ring to the molecule CC1=NCC[NH2+]C(C)=C1[NH+]1CCCCC1.,CC1=NCC[NH2+]C(C)=C1[NH+]1CCCC(c2ccccc2)C1 -SubComponent,Please substitute a Cc1cc2nc(N)nnc2cc1-c1ccc(Cl)s1 in the molecule halo with a aldehyde.,CC(=O)c1ccc(-c2cc3nnc(N)nc3cc2C)s1 +SubComponent,Please substitute a halo in the molecule Cc1cc2nc(N)nnc2cc1-c1ccc(Cl)s1 with a aldehyde.,CC(=O)c1ccc(-c2cc3nnc(N)nc3cc2C)s1 DelComponent,Please remove a amide from the molecule COC(=O)c1ccc(C(C)CNc2cc(-c3ccc(N4CCN(C(C)=O)CC4)nc3)ncn2)c(OC)c1.,COC(=O)c1ccc(C(C)CNc2cc(-c3ccc(N4CCCC4)nc3)ncn2)c(OC)c1 LogP,Modify the molecule Cc1cc(C(C)NS(=O)C(C)(C)C)cnc1Oc1cccc(F)c1 to have a lower LogP value.,Cc1cc(C(C)NS(=O)C(C)(C)C)cnc1Oc1cccc(O)c1 MR,Please optimize the molecule COCCOc1ccc(CC(C)[NH2+]CC(O)c2cccc(Cl)c2)cc1 to have a higher MR value.,COCCOc1ccc(CC(C)[NH2+]CC(O)c2cccc(Cl)c2)c(CC=O)c1 @@ -6628,7 +6628,7 @@ BondNum,"The molecule contains 16 single bonds, 1 double bond, 2 rotatable bonds FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amide group, 1 amine group, and 2 halo groups.",O=C(Nc1ccnc(Nc2ccncn2)c1)c1c(F)cccc1Br AddComponent,Please add a benzene ring to the molecule CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)ccc1N2c1ccc(I)nc1.,CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)cc(-c3ccccc3)c1N2c1ccc(I)nc1 SubComponent,Please substitute a halo in the molecule CC(C)Oc1ccc(C(Br)C(F)(F)F)cc1 with a thiol.,CC(C)Oc1ccc(C(S)C(F)(F)F)cc1 -DelComponent,Modify the molecule amide by removing a O=C(Cn1cnc2sccc2c1=O)NC1CCCCC1O.,O=c1c2ccsc2ncn1C1CCCCC1O +DelComponent,Modify the molecule O=C(Cn1cnc2sccc2c1=O)NC1CCCCC1O by removing a amide.,O=c1c2ccsc2ncn1C1CCCCC1O LogP,Modify the molecule CN(Cc1cnn(C)c1)C(=O)c1cccc(Br)c1F to have a lower LogP value.,CN(Cc1cnn(C)c1)C(=O)c1cccc(Br)c1 MR,Modify the molecule CCC(=O)c1cc(-c2cccc(CN3OC(CO)C(C(C)O)C3C(=O)CC3CC4CC(C3C)C4(C)C)c2OC)cc(C(F)(F)F)c1 to increase its MR value.,CCC(=O)c1cc(-c2cccc(CN3OC(CO)C(C(C)O)C3C(=O)CC3CC4(N)CC(C3C)C4(C)C)c2OC)cc(C(F)(F)F)c1 QED,Modify the molecule CCCn1ncc(OC)c1C([NH3+])CSc1ccccc1F to decrease its QED value.,CCCn1ncc(OC)c1C([NH3+])CSc1ccccc1C(=O)[OH] @@ -6636,8 +6636,8 @@ AtomNum,"The molecule is composed of 18 carbon atoms, 2 oxygen atoms, 3 nitrogen BondNum,"Please generate a molecule with 16 single bonds, 2 double bonds, and 5 rotatable bonds.",CSC1(CNC(=O)C2(C(N)=S)CCCC2)CC1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 hydroxyl group, and 2 amide groups.",O=C(CCCNC(=O)c1ccc(-n2cccc2)cc1)NO AddComponent,Modify the molecule Nc1ccc(CCNC(=O)CCc2ccc(OC(F)F)cc2)cc1 by adding a hydroxyl.,Nc1ccc(CC(O)NC(=O)CCc2ccc(OC(F)F)cc2)cc1 -SubComponent,Modify the molecule halo by substituting a COc1ccc(C(=O)N(C)CCC2CCCCO2)cc1Br with a aldehyde.,CC(=O)c1cc(C(=O)N(C)CCC2CCCCO2)ccc1OC -DelComponent,Please remove a CONCc1ccc(Cl)cc1[N+](=O)[O-] from the molecule amine.,COCc1ccc(Cl)cc1[N+](=O)[O-] +SubComponent,Modify the molecule COc1ccc(C(=O)N(C)CCC2CCCCO2)cc1Br by substituting a halo with a aldehyde.,CC(=O)c1cc(C(=O)N(C)CCC2CCCCO2)ccc1OC +DelComponent,Please remove a amine from the molecule CONCc1ccc(Cl)cc1[N+](=O)[O-].,COCc1ccc(Cl)cc1[N+](=O)[O-] LogP,Modify the molecule Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)CCc4ccccc4)C3c3ccc(C(C)(C)C)cc3)[nH]c2c1 to have a higher LogP value.,CC(=O)C1=C(C(=O)CCc2ccccc2)C(c2ccc(C(C)(C)C)cc2)N(c2nc3ccc(C)cc3[nH]2)C1=O MR,Please optimize the molecule Cc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)n2N)cc1 to have a higher MR value.,Cc1ccc(-c2nnc(SCC(=O)Nc3c(Br)c(C)c(C)n3C3CCCCC3)n2N)cc1 QED,Optimize the molecule CC(=O)NC(CC(=O)NCC1(C(=O)[O-])CC1)c1cccs1 to have a higher QED value.,CC(=O)NC(CC1(C(=O)[O-])CC1)c1cccs1 @@ -6646,7 +6646,7 @@ BondNum,"The molecule is composed of 22 single bonds, 4 double bonds, 8 rotatabl FunctionalGroup,There is a molecule consisting of and 1 hydroxyl group.,CC(C)n1nccc1NC(=O)NCC1(O)CCCc2ccccc21 AddComponent,Modify the molecule COC(=O)Cn1nnnc1Sc1nccn1C by adding a hydroxyl.,Cn1ccnc1Sc1nnnn1CC(=O)OCO SubComponent,Substitute a halo in the molecule CC(C(=O)[O-])c1ccc2nc(-c3ccc(F)cc3)ccc2c1 with a carboxyl.,CC(C(=O)[O-])c1ccc2nc(-c3ccc(C(=O)[OH])cc3)ccc2c1 -DelComponent,Modify the molecule halo by removing a O=C(c1ccc(F)c(F)c1)N1CCCC(c2nc(-c3cccs3)no2)C1.,O=C(c1ccc(F)cc1)N1CCCC(c2nc(-c3cccs3)no2)C1 +DelComponent,Modify the molecule O=C(c1ccc(F)c(F)c1)N1CCCC(c2nc(-c3cccs3)no2)C1 by removing a halo.,O=C(c1ccc(F)cc1)N1CCCC(c2nc(-c3cccs3)no2)C1 LogP,Modify the molecule CCC(C)NC(=O)CSc1nc2scc(-c3ccccc3Cl)c2c(=O)n1CCCOC to have a lower LogP value.,CC(=O)c1ccccc1-c1csc2nc(SCC(=O)NC(C)CC)n(CCCOC)c(=O)c12 MR,Optimize the molecule C=CC(=CC)C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)C(C=C)=C(C)F to have a lower MR value.,C=CC(=CC)C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)C(C=C)=CC QED,Optimize the molecule CCCSCCC[NH+](C)CC(O)CSc1ccc(F)cc1 to have a lower QED value.,CCCSCCC[NH+](C)CC(O)CSc1ccc(O)cc1 @@ -6664,7 +6664,7 @@ BondNum,"Please generate a molecule composed of 15 single bonds, 6 rotatable bon FunctionalGroup,Please generate a molecule with and 1 amine group.,CCc1cc(N2CCC(C)C2)ncc1N AddComponent,Add a benzene ring to the molecule C[NH2+]C(CSC1CCCC1)Cc1ccccn1.,C[NH2+]C(CSC1CCCC1)Cc1cccc(-c2ccccc2)n1 SubComponent,Please substitute a halo in the molecule CC(C)(C)CC1NC(C(=O)NCCC(O)CO)C(c2ccc(Cl)c(Cl)c2)C1(C#N)c1ccc(Cl)cc1F with a hydroxyl.,CC(C)(C)CC1NC(C(=O)NCCC(O)CO)C(c2ccc(O)c(Cl)c2)C1(C#N)c1ccc(Cl)cc1F -DelComponent,Modify the molecule benzene ring by removing a Cc1cc(C(=O)Nc2ccc(F)cc2C)ccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2)CC1.,Cc1cc(C(=O)Nc2ccc(F)cc2C)ccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)NC(=O)Nc2ccc(F)cc2)CC1 +DelComponent,Modify the molecule Cc1cc(C(=O)Nc2ccc(F)cc2C)ccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cccc(C(=O)Nc3ccc(F)cc3)c2)CC1 by removing a benzene ring.,Cc1cc(C(=O)Nc2ccc(F)cc2C)ccc1NC(=O)C[NH+]1CCC(C(=O)N2CCCC2C(=O)NC(=O)Nc2ccc(F)cc2)CC1 LogP,Please modify the molecule C[NH+]=C(NCCCC[NH+]1CCC(C)CC1)NCc1ccc(C)c(F)c1 to decrease its LogP value.,C[NH+]=C(NCCCC[NH+]1CCC(C)CC1)NCc1cc(O)c(C)c(F)c1 MR,Modify the molecule O=C(NCCn1nc2c(cc1=O)CCCC2)c1c[nH]c(=O)n(-c2ccc(F)cc2)c1=O to have a higher MR value.,N#Cc1ccc(-n2c(=O)[nH]cc(C(=O)NCCn3nc4c(cc3=O)CCCC4)c2=O)cc1 QED,Optimize the molecule Cc1ccc(C)c(C([NH2+]CCCC[NH3+])c2ccccc2)c1 to have a lower QED value.,CCC([NH2+]CCCC[NH3+])c1ccccc1 @@ -6672,7 +6672,7 @@ AtomNum,"The molecule has 19 carbon atoms, 3 oxygen atoms, and 1 nitrogen atom." BondNum,"The molecule consists of 14 single bonds, 7 rotatable bonds, and 6 aromatic bonds.",CCSc1ccc(CCCCN2CC[NH2+]CC2)cc1 FunctionalGroup,There is a molecule with and 1 sulfide group.,Cc1noc(C2C(C)OCC[NH+]2Cc2nc(C3CC3)cs2)n1 AddComponent,Modify the molecule COc1cc(N(C)C)ccc1CN1CC[NH+](C2(c3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)CC1 by adding a carboxyl.,COc1cc(N(C)C)ccc1CN1CC[NH+](C2(c3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)CC1C(=O)O -SubComponent,Modify the molecule halo by substituting a OC(CCC1CCCO1)Cc1cc(Br)ccc1F with a hydroxyl.,Oc1ccc(F)c(CC(O)CCC2CCCO2)c1 +SubComponent,Modify the molecule OC(CCC1CCCO1)Cc1cc(Br)ccc1F by substituting a halo with a hydroxyl.,Oc1ccc(F)c(CC(O)CCC2CCCO2)c1 DelComponent,Remove a benzene ring from the molecule C[NH+](C)CCOc1cccc(C2[NH2+]C(C(=O)[O-])CS2)c1.,C[NH+](C)CCOC1[NH2+]C(C(=O)[O-])CS1 LogP,Please modify the molecule O=C(Cc1ccccn1)C1Cc2ccccc2N1 to decrease its LogP value.,Nc1cccc(CC(=O)C2Cc3ccccc3N2)n1 MR,Please modify the molecule COC(=O)NC(C(=O)N1CCCC1c1[nH]c(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C6CCCN6C(=O)C(NC(=O)C6CC6)c6ccc(C7CCCC7)cc6)nc54)cc2-3)c[nH+]1)C(C)C to decrease its MR value.,COC(=O)NC(C(=O)N1CCCC1c1[nH]c(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C6CCCN6C(=O)C(NC(=O)C6CC6)C6CCCC6)nc54)cc2-3)c[nH+]1)C(C)C @@ -6681,8 +6681,8 @@ AtomNum,"Please generate a molecule with 14 carbon atoms, 4 oxygen atoms, and 3 BondNum,"The molecule has 8 single bonds, 2 rotatable bonds, and 6 aromatic bonds.",CC(c1ccc(Cl)cc1)C1([NH3+])CC1 FunctionalGroup,The molecule consists of and 2 amide groups.,COc1ncccc1C(=O)N1CCC2(C1)NC(=O)NC2=O AddComponent,Add a benzene ring to the molecule CCC[NH+]1CCC(C(C)[NH2+]Cc2ncn[nH]2)CC1.,CCC[NH+]1CCC(C(C)([NH2+]Cc2ncn[nH]2)c2ccccc2)CC1 -SubComponent,Please substitute a CC[NH+]1CCC(Cc2cn3cc(Cl)ccc3[nH+]2)CC1 in the molecule halo with a thiol.,CC[NH+]1CCC(Cc2cn3cc(S)ccc3[nH+]2)CC1 -DelComponent,Modify the molecule halo by removing a COc1ccc(Br)cc1C(c1ccc(Cl)s1)[NH+]1CCCC(C(=O)[O-])C1.,COc1ccccc1C(c1ccc(Cl)s1)[NH+]1CCCC(C(=O)[O-])C1 +SubComponent,Please substitute a halo in the molecule CC[NH+]1CCC(Cc2cn3cc(Cl)ccc3[nH+]2)CC1 with a thiol.,CC[NH+]1CCC(Cc2cn3cc(S)ccc3[nH+]2)CC1 +DelComponent,Modify the molecule COc1ccc(Br)cc1C(c1ccc(Cl)s1)[NH+]1CCCC(C(=O)[O-])C1 by removing a halo.,COc1ccccc1C(c1ccc(Cl)s1)[NH+]1CCCC(C(=O)[O-])C1 LogP,Please optimize the molecule Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3nc(-c4ccc(F)cc4)no3)CC2)c(C)c1 to have a lower LogP value.,Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3nc(-c4ccc(F)cc4O)no3)CC2)c(C)c1 MR,Please optimize the molecule O=C(CC1CCCCC1)N1CCN(c2ncnc3c2nnn3-c2cccc(F)c2)CC1 to have a lower MR value.,O=C(CC1CCCCC1)N1CCN(c2ncnc3c2nnn3F)CC1 QED,Modify the molecule CNc1cc(C(F)(F)F)[nH+]c2cc(Cl)c(C)cc12 to have a higher QED value.,CNc1cc(C(F)(F)F)[nH+]c2cc(Cl)c(CO)cc12 @@ -6699,8 +6699,8 @@ AtomNum,"There is a molecule with 14 carbon atoms, 3 oxygen atoms, and 2 nitroge BondNum,"The molecule has 7 single bonds, 2 rotatable bonds, and 11 aromatic bonds.",Cc1cc(C)c(C(O)c2ccc(Br)cc2F)s1 FunctionalGroup,"The molecule has 1 benzene ring group, and 1 amide group.",Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cnccn1 AddComponent,Add a benzene ring to the molecule CCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)ccc1F.,CCN(CC)S(=O)(=O)c1cc(C(=O)NNC(=O)c2cc(-c3ccccc3)cc([N+](=O)[O-])c2)ccc1F -SubComponent,Substitute a NC(=O)C1CCCN(C(=O)CNc2ccc(Cl)cc2)C1 in the molecule halo with a hydroxyl.,NC(=O)C1CCCN(C(=O)CNc2ccc(O)cc2)C1 -DelComponent,Please remove a CCNC(=[NH+]CCCc1ccc(Br)cc1F)N1CCC([NH+]2CC=CC2)C1 from the molecule halo.,CCNC(=[NH+]CCCc1ccccc1F)N1CCC([NH+]2CC=CC2)C1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,NC(=O)C1CCCN(C(=O)CNc2ccc(O)cc2)C1 +DelComponent,Please remove a halo from the molecule CCNC(=[NH+]CCCc1ccc(Br)cc1F)N1CCC([NH+]2CC=CC2)C1.,CCNC(=[NH+]CCCc1ccccc1F)N1CCC([NH+]2CC=CC2)C1 LogP,Modify the molecule Oc1cnccc1-c1nn2c(C3CCCC3)nnc2s1 to have a higher LogP value.,ONc1cnccc1-c1nn2c(C3CCCC3)nnc2s1 MR,Optimize the molecule Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)C(C)C)CC1 to have a lower MR value.,Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1C[NH+]1CCC(C(=O)NC(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)C(C)C)CC1 QED,Modify the molecule CCc1[nH]nc(C(=O)N(C)CC2CC3CCC2C3)c1N to have a higher QED value.,CCc1cc(C(=O)N(C)CC2CC3CCC2C3)n[nH]1 @@ -6709,7 +6709,7 @@ BondNum,"The molecule has 40 single bonds, 5 double bonds, 10 rotatable bonds, a FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ester group, 2 amide groups, 1 halo group, and 1 nitrile group.",N#CCCN(C(=O)COC(=O)CN1C(=O)NC2(CCCc3ccccc32)C1=O)c1ccccc1F AddComponent,Please add a amine to the molecule CCCN(CC1CC1)C(=O)CC[NH2+]C1CC1.,CCCN(CC1CC1)C(=O)CC[NH2+]C1CC1N SubComponent,Modify the molecule O=C(Cc1ccccc1O)NCCSc1ccccc1F by substituting a hydroxyl with a halo.,O=C(Cc1ccccc1I)NCCSc1ccccc1F -DelComponent,Modify the molecule amide by removing a CN(C)S(=O)(=O)CCNC(=O)NC(CC(N)=O)C(=O)[O-].,CN(C)S(=O)(=O)CCNC(=O)NCC(=O)[O-] +DelComponent,Modify the molecule CN(C)S(=O)(=O)CCNC(=O)NC(CC(N)=O)C(=O)[O-] by removing a amide.,CN(C)S(=O)(=O)CCNC(=O)NCC(=O)[O-] LogP,Optimize the molecule O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 to have a lower LogP value.,O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(O)c([N+](=O)[O-])c1 MR,Modify the molecule O=C([O-])Cc1cc(Cl)c(O)c2sccc12 to decrease its MR value.,O=C([O-])Cc1ccc(O)c2sccc12 QED,Modify the molecule [NH3+]C(CO)C(O)C(O)C(O)C(O)P(=O)([O-])[O-] to increase its QED value.,[NH3+]C(CO)C(O)C(O)(c1ccccc1)C(O)C(O)P(=O)([O-])[O-] @@ -6717,7 +6717,7 @@ AtomNum,"Please generate a molecule with 19 carbon atoms, 1 oxygen atom, and 5 n BondNum,"The molecule contains 16 single bonds, 1 double bond, 10 rotatable bonds, and 6 aromatic bonds.",CCNC(NCCOC)=[NH+]CCCc1ccc(OC)c(OC)c1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, 2 halo groups, and 2 sulfide groups.",Cc1noc(-c2ccc(C(=O)Nc3nc(-c4cc(Cl)sc4Cl)cs3)cc2)n1 AddComponent,Add a benzene ring to the molecule CCOc1ccc(NC(=O)CC2C(=O)N(c3cccc(Cl)c3)C(=S)N2Cc2ccc(OC)c(OC)c2)cc1.,COc1ccc(CN2C(=S)N(c3cccc(Cl)c3)C(=O)C2CC(=O)Nc2ccc(OC(C)c3ccccc3)cc2)cc1OC -SubComponent,Substitute a CC(C)(CNC(=O)c1cc(Br)c(Br)s1)C(N)=[NH+]O in the molecule hydroxyl with a nitrile.,CC(C)(CNC(=O)c1cc(Br)c(Br)s1)C(N)=[NH+]C#N +SubComponent,Substitute a hydroxyl in the molecule with a nitrile.,CC(C)(CNC(=O)c1cc(Br)c(Br)s1)C(N)=[NH+]C#N DelComponent,Modify the molecule CCOC(=O)N1CCN(C(=S)NC(=O)C2CC[NH2+]CC2)CC1 by removing a amide.,CCOC(=O)N1CCN(C(=S)C2CC[NH2+]C2)CC1 LogP,Optimize the molecule CC(C)(C)CC(=O)NCC(=O)NCC(O)c1cc2ccccc2s1 to have a higher LogP value.,CC(C)(C)CC(=O)NCC(=O)NCCc1cc2ccccc2s1 MR,Please modify the molecule O=C(c1ccccc1O)c1ccc(OCCBr)cc1O to increase its MR value.,O=C(c1ccccc1O)c1ccc(OCC(Br)C(=O)O)cc1O @@ -6744,8 +6744,8 @@ AtomNum,"There is a molecule consisting of 10 carbon atoms, 3 oxygen atoms, and BondNum,"There is a molecule with 11 single bonds, 9 rotatable bonds, and 5 aromatic bonds.",COCCOCCC[NH2+]Cc1ncnn1C FunctionalGroup,"Please generate a molecule consisting 1 amide group, and 4 halo groups.",O=C(c1ccc(C(F)(F)F)cn1)N1CCOC(CBr)C1 AddComponent,Add a hydroxyl to the molecule O=C([O-])c1ccc(N=Cc2ccc([O-])c([N+](=O)[O-])c2)cc1Cl.,O=C([O-])c1cc(O)c(N=Cc2ccc([O-])c([N+](=O)[O-])c2)cc1Cl -SubComponent,Modify the molecule halo by substituting a CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(I)c2)cc1C(C)C with a nitro.,CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(NO)c2)cc1C(C)C -DelComponent,Please remove a CCC([NH2+]C)C(=O)NC(C(=O)N1CC2Cc3ccccc3N2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1 from the molecule amide.,CCC([NH2+]C)C(=O)N1C(C(=O)NC2CCOc3ccccc32)CN2c3ccccc3CC2C1C1CCCCC1 +SubComponent,Modify the molecule CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(I)c2)cc1C(C)C by substituting a halo with a nitro.,CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCc3cccc(C(=O)[O-])c3)c(NO)c2)cc1C(C)C +DelComponent,Please remove a amide from the molecule CCC([NH2+]C)C(=O)NC(C(=O)N1CC2Cc3ccccc3N2CC1C(=O)NC1CCOc2ccccc21)C1CCCCC1.,CCC([NH2+]C)C(=O)N1C(C(=O)NC2CCOc3ccccc32)CN2c3ccccc3CC2C1C1CCCCC1 LogP,Optimize the molecule CC(Nc1ccc(C(F)(F)F)cn1)c1ncc[nH]1 to have a lower LogP value.,CC(Nc1ccc(C(F)F)cn1)c1ncc[nH]1 MR,Please optimize the molecule CC(C)Oc1ccc(C2(O)CCCc3occc32)c2ccccc12 to have a higher MR value.,CC(C)Oc1ccc(C2(C(=O)[OH])CCCc3occc32)c2ccccc12 QED,Please optimize the molecule CC(C)(Oc1ccc(Cl)cc1)C(O)(COc1cccc(Cl)n1)Cn1cncn1 to have a lower QED value.,CC(C)(Oc1ccc(Cl)cc1O)C(O)(COc1cccc(Cl)n1)Cn1cncn1 @@ -6762,7 +6762,7 @@ AtomNum,"The molecule contains 17 carbon atoms, 2 oxygen atoms, 6 nitrogen atoms BondNum,"The molecule consists of 20 single bonds, 3 double bonds, and 4 rotatable bonds.",CC(C)(CC1CCCCCC1)NC(=O)C1CCCCS1(=O)=O FunctionalGroup,"The molecule consists of 1 amine group, 1 halo group, and 1 sulfone group.",CC(C)(C)C(CCCl)NS(=O)(=O)C1CCCCC1 AddComponent,Please add a carboxyl to the molecule O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CC[NH+](CCc2ccncc2)CC1.,O=C(O)c1cnccc1CC[NH+]1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)CC1 -SubComponent,Substitute a Cn1cc(C(NC(=O)c2c[nH]c(=O)[nH]2)C2CC(O)C2)cn1 in the molecule hydroxyl with a nitro.,Cn1cc(C(NC(=O)c2c[nH]c(=O)[nH]2)C2CC(NO)C2)cn1 +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,Cn1cc(C(NC(=O)c2c[nH]c(=O)[nH]2)C2CC(NO)C2)cn1 DelComponent,Modify the molecule Cc1ccc2c(CNc3cccc4ccccc34)cc(=O)oc2c1C by removing a amine.,Cc1ccc2c(Cc3cccc4ccccc34)cc(=O)oc2c1C LogP,Modify the molecule Cc1ncc(CO)c(C=NCCC23CC4CC(CC(C4)C2)C3)c1O to have a higher LogP value.,Cc1cnc(C)c(O)c1C=NCCC12CC3CC(CC(C3)C1)C2 MR,Please optimize the molecule CCCc1cc(C(=O)N2CCC(C)CC2C[NH3+])sc1C to have a higher MR value.,CCC(O)c1cc(C(=O)N2CCC(C)CC2C[NH3+])sc1C @@ -6772,7 +6772,7 @@ BondNum,"Please generate a molecule composed of 14 single bonds, 3 double bonds, FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 amide group, and 1 halo group.",C[NH+](C)C(CNC(=O)CC([NH3+])c1ccccc1)c1ccc(F)cc1 AddComponent,Add a hydroxyl to the molecule CC(C)[Si](OCCCC1CCC2OC2C1)C(C)C.,CC(C)[Si](OCCCC1CCC2OC2C1)C(C)(C)O SubComponent,Please substitute a halo in the molecule CCC(C)C[NH+](C)Cc1cc(F)ccc1C(=O)[O-] with a hydroxyl.,CCC(C)C[NH+](C)Cc1cc(O)ccc1C(=O)[O-] -DelComponent,Modify the molecule amide by removing a O=C(NNC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1.,O=C(NNC(=S)C1C2CC3CC(C2)C1C3)c1ccncc1 +DelComponent,Modify the molecule O=C(NNC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1 by removing a amide.,O=C(NNC(=S)C1C2CC3CC(C2)C1C3)c1ccncc1 LogP,Please modify the molecule Ic1cnc(OCCC2CC2)nc1 to decrease its LogP value.,Oc1cnc(OCCC2CC2)nc1 MR,Please optimize the molecule COC(C)c1ccccc1-c1cc(C(=O)[O-])nn1C to have a lower MR value.,COC(C)c1cc(C(=O)[O-])nn1C QED,Optimize the molecule Oc1cc(C2[NH2+]CCc3c(F)cccc32)cc(O)c1O to have a lower QED value.,Oc1cc(C2[NH2+]CCc3ccccc32)cc(O)c1O @@ -6780,7 +6780,7 @@ AtomNum,"The molecule contains 14 carbon atoms, 1 oxygen atom, 2 nitrogen atoms, BondNum,"There is a molecule consisting of 11 single bonds, 3 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",O=C([O-])C1CCCN1S(=O)(=O)c1ccc(Cl)c(Br)c1 FunctionalGroup,"The molecule is composed of 2 benzene ring groups, and 1 amide group.",COc1ccccc1OCCC(=O)NC(C[NH+]1CCCC1)c1ccccc1 AddComponent,Add a hydroxyl to the molecule COc1cc(CNc2cccc(C(=O)[O-])c2C)cc(Br)c1OCC(N)=O.,COc1cc(CNc2cccc(C(=O)[O-])c2C)c(O)c(Br)c1OCC(N)=O -SubComponent,Please substitute a [NH3+]C1C(CO)NC(=O)C(O)C1O in the molecule hydroxyl with a nitro.,[NH3+]C1C(CNO)NC(=O)C(O)C1O +SubComponent,Please substitute a hydroxyl in the molecule [NH3+]C1C(CO)NC(=O)C(O)C1O with a nitro.,[NH3+]C1C(CNO)NC(=O)C(O)C1O DelComponent,Please remove a benzene ring from the molecule Fc1ccc(C([NH2+]CCc2ccc(Cl)cc2)c2nnc(-c3ccccc3)o2)c(Cl)c1.,Fc1ccc(C([NH2+]CCc2ccc(Cl)cc2)c2nnco2)c(Cl)c1 LogP,Modify the molecule C[NH+](C)Cc1cccc(NCc2cccc(Cl)c2O)c1 to decrease its LogP value.,C[NH+](C)Cc1cccc(NC(O)c2cccc(Cl)c2O)c1 MR,Please optimize the molecule CN1C(=O)C(NC(=O)Nc2cccc(CNC(=O)CC(O)CC(=O)NCCOc3cccc(C[NH+]4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21 to have a higher MR value.,CN1C(=O)C(NC(=O)Nc2cc(CNC(=O)CC(O)CC(=O)NCCOc3cccc(C[NH+]4CCCCC4)c3)ccc2O)N=C(c2ccccc2)c2ccccc21 @@ -6790,7 +6790,7 @@ BondNum,"Please generate a molecule consisting 16 single bonds, 1 double bond, 4 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 2 amide groups.",CCOC(=O)N1CCN(C(=O)C(C)NC(=O)c2ccccc2C)CC1 AddComponent,Add a hydroxyl to the molecule CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21.,CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCN(c4cccc(C)c4)C(C)(O)C3)ccc21 SubComponent,Substitute a hydroxyl in the molecule Cc1ccc(C(C)OO)cn1 with a carboxyl.,Cc1ccc(C(C)OC(=O)[OH])cn1 -DelComponent,Remove a CC1CCN(c2ccc(-c3cccc(CN(CCC[NH3+])C(=O)C4CC4)c3)cc2NC(=O)N2CCOCC2)CC1 from the molecule benzene ring.,CC1CCN(c2ccc(CN(CCC[NH3+])C(=O)C3CC3)cc2NC(=O)N2CCOCC2)CC1 +DelComponent,Remove a benzene ring from the molecule CC1CCN(c2ccc(-c3cccc(CN(CCC[NH3+])C(=O)C4CC4)c3)cc2NC(=O)N2CCOCC2)CC1.,CC1CCN(c2ccc(CN(CCC[NH3+])C(=O)C3CC3)cc2NC(=O)N2CCOCC2)CC1 LogP,Please optimize the molecule CC(Cn1cccn1)NC(=O)CC1CCC[NH2+]C1 to have a higher LogP value.,CC(Cn1cccn1)C1CCC[NH2+]C1 MR,Optimize the molecule CCOC(=O)c1cccnc1Oc1ccc(CC(C)(C)[NH3+])cc1 to have a lower MR value.,CCOC(=O)c1cccnc1OCC(C)(C)[NH3+] QED,Modify the molecule COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2-c2cccc(Cl)c2)cc1 to have a lower QED value.,CC(=O)c1cccc(-n2c(CNC(=O)c3ccc(C(C)(C)C)cc3)nnc2SCC(=O)Nc2ccc(OC)cc2)c1 @@ -6798,8 +6798,8 @@ AtomNum,"There is a molecule composed of 18 carbon atoms, and 4 nitrogen atoms." BondNum,"Please generate a molecule with 18 single bonds, 1 double bond, and 9 rotatable bonds.",C=CC(CCCC)[NH2+]C(CC1CCCCC1)C(N)N FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amine group, 3 halo groups, and 1 nitrile group.",COc1ccc(N2CCN(c3nc(Nc4ccc(C#N)c(C(F)(F)F)c4)nc(Oc4cccc5cccnc45)n3)CC2)cc1 AddComponent,Add a benzene ring to the molecule COc1cc(OCCCc2ccccc2)c2c3c1OC1(C)C(=O)CCC4C(C2)[NH+](CC2CC2)CCC341.,CC12Oc3c(OCc4ccccc4)cc(OCCCc4ccccc4)c4c3C13CC[NH+](CC1CC1)C(C4)C3CCC2=O -SubComponent,Modify the molecule halo by substituting a COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(N(C)C)cc1 with a carboxyl.,COc1ccc(C(=O)[OH])cc1S(=O)(=O)NCc1ccc(N(C)C)cc1 -DelComponent,Please remove a CCCCC(=NN=C(C)Cc1ccccc1)C(=O)NC1CCc2ccccc2N(C)C1=O from the molecule amide.,CCCCC1(NN=C(C)Cc2ccccc2)CCc2ccccc2N(C)C1=O +SubComponent,Modify the molecule COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(N(C)C)cc1 by substituting a halo with a carboxyl.,COc1ccc(C(=O)[OH])cc1S(=O)(=O)NCc1ccc(N(C)C)cc1 +DelComponent,Please remove a amide from the molecule CCCCC(=NN=C(C)Cc1ccccc1)C(=O)NC1CCc2ccccc2N(C)C1=O.,CCCCC1(NN=C(C)Cc2ccccc2)CCc2ccccc2N(C)C1=O LogP,Please optimize the molecule CNC(=O)c1cccc2sc(-c3nc(NCCCC4CC[NH+](C)CC4)ncc3Br)cc12 to have a lower LogP value.,CNC(=O)c1cccc2sc(-c3nc(NCCCC4CC[NH+](C)CC4)ncc3S)cc12 MR,Modify the molecule Cc1cc(C)c(NC(=O)CCCS(=O)(=O)CC(=O)Nc2ccccc2F)c(C)c1 to increase its MR value.,Cc1cc(C)c(NC(=O)CCCS(=O)(=O)CC(=O)Nc2ccccc2S)c(C)c1 QED,Please modify the molecule CN(Cc1csc2ccccc12)C(=O)C1CCC[NH2+]C1 to decrease its QED value.,CC(c1csc2ccccc12)C1CCC[NH2+]1 @@ -6807,7 +6807,7 @@ AtomNum,"Please generate a molecule with 15 carbon atoms, 3 oxygen atoms, 2 nitr BondNum,"The molecule is composed of 7 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",Cc1noc(COc2c(Cl)cccc2C(=O)[O-])n1 FunctionalGroup,Please generate a molecule with and 1 benzene ring group.,COCCOCc1nnc2n1CC[NH2+]C2c1ccccc1 AddComponent,Modify the molecule COc1cc2[nH]ccc2cc1C(=O)N1CCC(O)(Cc2ccccc2)CC1 by adding a benzene ring.,COc1cc2[nH]ccc2cc1C(=O)N1CCC(O)(Cc2ccccc2)C(c2ccccc2)C1 -SubComponent,Substitute a O=C(NOC1CCCCO1)c1cccc(NC(=O)c2ccc(Br)o2)c1 in the molecule halo with a nitro.,ONc1ccc(C(=O)Nc2cccc(C(=O)NOC3CCCCO3)c2)o1 +SubComponent,Substitute a halo in the molecule with a nitro.,ONc1ccc(C(=O)Nc2cccc(C(=O)NOC3CCCCO3)c2)o1 DelComponent,Remove a halo from the molecule C[NH+](C)CCn1ccc(NC(=O)Cn2cnc3ccc(F)cc3c2=O)n1.,C[NH+](C)CCn1ccc(NC(=O)Cn2cnc3ccccc3c2=O)n1 LogP,Optimize the molecule CC1=C(C(N)=O)C(c2cccc([N+](=O)[O-])c2)n2ccnc2N1 to have a lower LogP value.,CC1=C(C(N)=O)C(c2cccc([SH]=O)c2)n2ccnc2N1 MR,Optimize the molecule O=[N+]([O-])c1ccc(OCCBr)cc1I to have a higher MR value.,O=[N+]([O-])c1ccc(OCCBr)c(-c2ccccc2)c1I @@ -6817,7 +6817,7 @@ BondNum,"There is a molecule composed of 14 single bonds, 2 double bonds, 8 rota FunctionalGroup,There is a molecule consisting of and 1 halo group.,BrCC1CN(c2ccn3nccc3n2)CCO1 AddComponent,Add a hydroxyl to the molecule CCc1cc2c(N3CC[NH+](Cc4cc(OC)ccc4OC)CC3)ncnc2s1.,COc1ccc(OC)c(C[NH+]2CCN(c3ncnc4sc(C(C)O)cc34)CC2)c1 SubComponent,Please substitute a halo in the molecule CN(Cc1ccccc1)C(=O)COc1c(Cl)cc(Cl)cc1Br with a hydroxyl.,CN(Cc1ccccc1)C(=O)COc1c(O)cc(Cl)cc1Br -DelComponent,Modify the molecule halo by removing a CC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(N(C)C2CCCCC2)cc1.,CC(NC(=O)c1ccccc1)C(=O)NCc1ccc(N(C)C2CCCCC2)cc1 +DelComponent,Modify the molecule CC(NC(=O)c1ccccc1Cl)C(=O)NCc1ccc(N(C)C2CCCCC2)cc1 by removing a halo.,CC(NC(=O)c1ccccc1)C(=O)NCc1ccc(N(C)C2CCCCC2)cc1 LogP,Please modify the molecule COCC1CCN(C(=O)NC(=O)CCCl)C1 to decrease its LogP value.,COCC1CCN(C(=O)NC(=O)CCS)C1 MR,Optimize the molecule O=C(c1ccccc1)c1[nH]c2cc(Cl)ccc2c1N(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F to have a higher MR value.,O=C(c1cccc(-c2ccccc2)c1)c1[nH]c2cc(Cl)ccc2c1N(F)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F QED,Modify the molecule Fc1ccc2[nH]cc(CCCCN3CC[NH+](Cc4ccccc4)CC3)c2c1 to have a higher QED value.,c1ccc(C[NH+]2CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1 @@ -6825,7 +6825,7 @@ AtomNum,"Please generate a molecule consisting 16 carbon atoms, 2 oxygen atoms, BondNum,"The molecule contains 15 single bonds, 1 double bond, 5 rotatable bonds, and 22 aromatic bonds.",Cc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)C[NH+]3CCC([NH3+])(c4ccccc4)CC3)c12 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 amide group.",C[NH2+]CC1CN(C(=O)OC(C)(C)C)CC1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C AddComponent,Modify the molecule O=C(NC1CCCCCC1C(=O)[O-])c1ccnn1C1CCCC1 by adding a hydroxyl.,O=C(NC1CC(O)CCCC1C(=O)[O-])c1ccnn1C1CCCC1 -SubComponent,Modify the molecule hydroxyl by substituting a CN1C(=O)C(O)c2ccc(Sc3ccccc3)cc21 with a nitro.,CN1C(=O)C(NO)c2ccc(Sc3ccccc3)cc21 +SubComponent,Modify the molecule CN1C(=O)C(O)c2ccc(Sc3ccccc3)cc21 by substituting a hydroxyl with a nitro.,CN1C(=O)C(NO)c2ccc(Sc3ccccc3)cc21 DelComponent,Please remove a hydroxyl from the molecule CC(=O)OC1C(Oc2cc(O)cc(O)c2C(=O)c2cc(O)cc(O)c2)OC(CO)C(OC(=O)c2ccccc2)C1O.,CC(=O)OC1C(Oc2cc(O)ccc2C(=O)c2cc(O)cc(O)c2)OC(CO)C(OC(=O)c2ccccc2)C1O LogP,Please modify the molecule CCOC(=O)c1cc(=O)c2cc(OCC(O)COc3ccc(C#N)cc3)ccc2o1 to increase its LogP value.,CCOC(=O)c1cc(=O)c2cc(OCC(S)COc3ccc(C#N)cc3)ccc2o1 MR,Please optimize the molecule CCCCC(O)C(=O)N1CCOCC1 to have a higher MR value.,CCCCC(S)C(=O)N1CCOCC1 @@ -6843,7 +6843,7 @@ AtomNum,"There is a molecule with 37 carbon atoms, 5 oxygen atoms, and 5 nitroge BondNum,"There is a molecule composed of 9 single bonds, 2 double bonds, 2 rotatable bonds, and 12 aromatic bonds.",COc1ccc(C2=CC(=O)c3ccc(O)c(O)c3C2)cc1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 thioether group, and 2 sulfide groups.",C=CCn1c(SC(C)c2nnc(-c3cccs3)o2)nnc1-c1ccccc1 AddComponent,Modify the molecule CN(Cc1ccccc1Br)C(=O)Nc1ccccc1Cl by adding a amine.,CN(Cc1c(N)cccc1Br)C(=O)Nc1ccccc1Cl -SubComponent,Substitute a O=S(=O)(CCCl)N(Cc1cccs1)Cc1cccs1 in the molecule halo with a nitrile.,N#CCCS(=O)(=O)N(Cc1cccs1)Cc1cccs1 +SubComponent,Substitute a halo in the molecule with a nitrile.,N#CCCS(=O)(=O)N(Cc1cccs1)Cc1cccs1 DelComponent,Please remove a amide from the molecule CC(C)N(C)C(=O)Cn1cnc(C(=O)[O-])c1.,CC(C)(C)n1cnc(C(=O)[O-])c1 LogP,Please modify the molecule Cc1sc(NC(=O)c2ccccc2-c2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C to decrease its LogP value.,Cc1sc(NC(=O)c2cc(O)ccc2-c2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C MR,Optimize the molecule O=C(NCc1cccc2ccccc12)c1cccc(NC(=O)c2ccccc2F)c1 to have a higher MR value.,O=C(NCc1cccc2ccccc12)c1cccc(NC(=O)c2ccccc2S)c1 @@ -6861,7 +6861,7 @@ AtomNum,"The molecule contains 14 carbon atoms, 5 nitrogen atoms, and 1 sulfur a BondNum,"There is a molecule with 17 single bonds, 2 double bonds, 7 rotatable bonds, and 5 aromatic bonds.",O=C(Cn1cc([N+](=O)[O-])cn1)NCC1CCN(CC(F)F)CC1 FunctionalGroup,There is a molecule consisting of and 1 aldehyde group.,COC(CCCC([NH3+])C=O)OC AddComponent,Add a carboxyl to the molecule CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)NCC1CCCO1.,CN(C)C(=O)CSc1cc(C(=O)O)ccc1C(=O)OCC(=O)NCC1CCCO1 -SubComponent,Modify the molecule halo by substituting a CCCN(Cc1nc2cccnc2n1CCC)C(=O)c1ccc(Br)s1 with a hydroxyl.,CCCN(Cc1nc2cccnc2n1CCC)C(=O)c1ccc(O)s1 +SubComponent,Modify the molecule CCCN(Cc1nc2cccnc2n1CCC)C(=O)c1ccc(Br)s1 by substituting a halo with a hydroxyl.,CCCN(Cc1nc2cccnc2n1CCC)C(=O)c1ccc(O)s1 DelComponent,Remove a halo from the molecule COCc1nc(-n2ccc3nc4ccn(-c5ccccc5Cl)c(=O)c4cc3c2=O)n[nH]1.,COCc1nc(-n2ccc3nc4ccn(-c5ccccc5)c(=O)c4cc3c2=O)n[nH]1 LogP,Optimize the molecule CCOC(=O)C=Cc1ccc(OC)cc1CC1CCC(=O)N(Cc2ccccc2)C1 to have a lower LogP value.,CCOC(=O)C=Cc1ccc(OC)cc1CC1CCC(=O)N(Cc2ccccc2)C1C(=O)O MR,Please modify the molecule Cc1nc(C(C)(C)C)n2cccc(Br)c12 to decrease its MR value.,Cc1nc(C(C)(C)C)n2ccccc12 @@ -6870,8 +6870,8 @@ AtomNum,"The molecule is composed of 23 carbon atoms, 1 oxygen atom, 4 nitrogen BondNum,"There is a molecule with 13 single bonds, 1 double bond, 6 rotatable bonds, and 6 aromatic bonds.",CCc1nnc(NC(=O)CNCC(F)(F)F)nc1CC FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 ester group, and 1 amide group.",CCNC(=O)C1=C(c2ccccc2)N=C(C)C(C(=O)OCC)C1C#Cc1ccccc1 AddComponent,Add a amine to the molecule Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1.,Cc1onc(-c2c(Cl)cc(N)cc2Cl)c1C(=O)Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 -SubComponent,Please substitute a COC12CCC(C)(CC(OC(=O)C(C)C)C3CC(=O)OC3C(OC(=O)C(C)C)C1CO)O2 in the molecule hydroxyl with a aldehyde.,CC(=O)CC1C(OC(=O)C(C)C)C2OC(=O)CC2C(OC(=O)C(C)C)CC2(C)CCC1(OC)O2 -DelComponent,Remove a O=C([O-])n1cc(-c2ccccc2)ccc1=O from the molecule benzene ring.,O=C([O-])n1ccccc1=O +SubComponent,Please substitute a hydroxyl in the molecule COC12CCC(C)(CC(OC(=O)C(C)C)C3CC(=O)OC3C(OC(=O)C(C)C)C1CO)O2 with a aldehyde.,CC(=O)CC1C(OC(=O)C(C)C)C2OC(=O)CC2C(OC(=O)C(C)C)CC2(C)CCC1(OC)O2 +DelComponent,Remove a benzene ring from the molecule O=C([O-])n1cc(-c2ccccc2)ccc1=O.,O=C([O-])n1ccccc1=O LogP,Optimize the molecule C=CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)CCCC3)c2cc(Br)ccc21 to have a higher LogP value.,C=CCOC(C(=O)c1ccc2c(c1)CCCC2)c1cccc(Br)c1 MR,Please modify the molecule Cc1ccc(NC(=O)c2cccc(NC(=O)C(C)[NH+]3CCC(C(=O)NCCC(=O)Nc4ccc(NC(=O)c5ccccc5F)c(C)c4)CC3)c2C)cc1F to increase its MR value.,Cc1ccc(NC(=O)c2cccc(NC(=O)C(C)[NH+]3CCC(C(=O)NCCC(=O)Nc4ccc(NC(=O)c5ccccc5C(=O)[OH])c(C)c4)CC3)c2C)cc1F QED,Please modify the molecule CCC[NH2+]Cc1ccc(Oc2cccc(C(C)C)c2)cc1 to increase its QED value.,CCC[NH2+]Cc1ccc(Oc2cccc(C(C)C)c2)cc1O @@ -6889,7 +6889,7 @@ BondNum,"There is a molecule consisting of 10 single bonds, 1 double bond, 5 rot FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 2 halo groups, and 1 sulfone group.",Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccc3F)C2)c(F)c1 AddComponent,Please add a benzene ring to the molecule COc1ccc(C)cc1NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1.,COc1ccc(Cc2ccccc2)cc1NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1 SubComponent,Substitute a halo in the molecule O=C(Cn1cnc([N+](=O)[O-])n1)N(Cc1ccc(Cl)c(Cl)c1)C1CC1 with a carboxyl.,O=C([OH])c1ccc(CN(C(=O)Cn2cnc([N+](=O)[O-])n2)C2CC2)cc1Cl -DelComponent,Remove a CC[NH2+]Cc1cc(Cl)c(OCC[NH+](CC)CC)c(OC)c1 from the molecule halo.,CC[NH2+]Cc1ccc(OCC[NH+](CC)CC)c(OC)c1 +DelComponent,Remove a halo from the molecule CC[NH2+]Cc1cc(Cl)c(OCC[NH+](CC)CC)c(OC)c1.,CC[NH2+]Cc1ccc(OCC[NH+](CC)CC)c(OC)c1 LogP,Please modify the molecule C[NH+]1CCCC(CNc2cccc3ccccc23)C1 to increase its LogP value.,C[NH+]1CCCC(Cc2cccc3ccccc23)C1 MR,Please modify the molecule O=C([O-])C(=O)CC(=O)c1ccnn1Cc1ccccn1 to increase its MR value.,O=C([O-])C(=O)CC(=O)c1ccnn1Cc1ncccc1O QED,Modify the molecule O=C(NC(=S)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1)c1ccc(F)cc1 to decrease its QED value.,O=C(NC(=S)Nc1cccc(C(=O)Nc2cccc(O)c2)c1)c1ccc(F)cc1 @@ -6897,7 +6897,7 @@ AtomNum,"The molecule contains 12 carbon atoms, 1 oxygen atom, 1 nitrogen atom, BondNum,"The molecule is composed of 24 single bonds, 4 double bonds, 9 rotatable bonds, and 24 aromatic bonds.",Cc1ccc(NC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)Nc4ccccc4F)c3C)CC2)cc1NC(=O)c1ccccc1F FunctionalGroup,Please generate a molecule composed of and 1 benzene ring group.,Cc1ccc(OCc2cc(C[NH2+]C3CC3)no2)c(C)c1 AddComponent,Modify the molecule COC(=O)c1cc(N(C)Cc2ccccc2N)cc[nH+]1 by adding a amine.,COC(=O)c1cc(N(C)Cc2cc(N)ccc2N)cc[nH+]1 -SubComponent,Modify the molecule hydroxyl by substituting a Cn1c(-c2ccccn2)nc(-c2ccc(C(C)(C)O)nc2)c1Sc1ccc(F)cc1F with a thiol.,Cn1c(-c2ccccn2)nc(-c2ccc(C(C)(C)S)nc2)c1Sc1ccc(F)cc1F +SubComponent,Modify the molecule Cn1c(-c2ccccn2)nc(-c2ccc(C(C)(C)O)nc2)c1Sc1ccc(F)cc1F by substituting a hydroxyl with a thiol.,Cn1c(-c2ccccn2)nc(-c2ccc(C(C)(C)S)nc2)c1Sc1ccc(F)cc1F DelComponent,Remove a amine from the molecule COC(=O)N1Cc2sccc2C(Nc2ccc(F)cc2OC2CC[NH2+]CC2)=C1C.,COC(=O)N1Cc2sccc2C(c2ccc(F)cc2OC2CC[NH2+]CC2)=C1C LogP,Optimize the molecule NC(=S)c1ccc(N2CCC3(O)CCCCC3C2)c(Cl)c1 to have a lower LogP value.,NC(=S)c1ccc(N2CCC3(O)CCC(CC=O)CC3C2)c(Cl)c1 MR,Please modify the molecule Cc1cc(Cl)cc(C)c1OCCCC[NH2+]CC(C)C to increase its MR value.,Cc1cc(C(=O)[OH])cc(C)c1OCCCC[NH2+]CC(C)C @@ -6906,8 +6906,8 @@ AtomNum,"The molecule consists of 9 carbon atoms, 4 oxygen atoms, 1 nitrogen ato BondNum,"The molecule is composed of 10 single bonds, 2 double bonds, 5 rotatable bonds, and 23 aromatic bonds.",COc1cn(-c2ccc(-n3cccn3)cc2)nc(C2CC=NN2c2ccccc2)c1=O FunctionalGroup,"The molecule contains 3 benzene ring groups, 5 amide groups, and 1 halo group.",Cc1cc(NC(=O)CNC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)N4CCCCC4)c3C)CC2)ccc1NC(=O)c1ccc(F)cc1 AddComponent,Add a hydroxyl to the molecule C=C1C(C2CCCCC2)=CC(Sc2ccccc2)C=C1C1CCCCC1.,C=C1C(C2CCCCC2)=CC(Sc2ccccc2)C=C1C1CCC(O)CC1 -SubComponent,Substitute a CC1CCC(CNC(=O)CS)C1 in the molecule thiol with a aldehyde.,CC(=O)CC(=O)NCC1CCC(C)C1 -DelComponent,Modify the molecule amide by removing a CCCCn1nccc1NC(=O)CCc1c(C)noc1C.,CCCCn1nccc1Cc1c(C)noc1C +SubComponent,Substitute a thiol in the molecule with a aldehyde.,CC(=O)CC(=O)NCC1CCC(C)C1 +DelComponent,Modify the molecule CCCCn1nccc1NC(=O)CCc1c(C)noc1C by removing a amide.,CCCCn1nccc1Cc1c(C)noc1C LogP,Please optimize the molecule COC(=O)C(C)(C)COc1ccc(Br)cc1C(C)O to have a higher LogP value.,COC(=O)C(C)(C)COc1ccc(Br)cc1C(C)C(=O)[OH] MR,Please modify the molecule Cc1cnn(CCOc2ccc(C[NH+]3CCCC(O)(COc4ccc(Cl)c(Cl)c4)CC3)cc2)c1 to decrease its MR value.,Cc1cnn(CCOc2ccc(C[NH+]3CCCC(COc4ccc(Cl)c(Cl)c4)CC3)cc2)c1 QED,Please optimize the molecule Cc1cc(Cn2cncc2Cc2ccc(C#N)cc2)ccc1-c1cccc(C(F)(F)F)c1 to have a higher QED value.,Cc1cc(Cn2cncc2Cc2ccc(C#N)cc2)ccc1-c1cccc(C(F)(F)C(=O)[OH])c1 @@ -6915,8 +6915,8 @@ AtomNum,"The molecule consists of 14 carbon atoms, 4 oxygen atoms, 2 nitrogen at BondNum,"The molecule has 11 single bonds, 1 double bond, 4 rotatable bonds, and 12 aromatic bonds.",Cc1ccc(OCc2cccc(N3CCC([NH3+])C3=O)c2)cc1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, 1 amine group, and 2 halo groups.",CN(Cc1cccnc1)C(=O)c1cc(N)cc(Cl)c1Cl AddComponent,Please add a amine to the molecule COCCCNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1.,COCCCNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)c(CN)c1 -SubComponent,Substitute a O=C1C(O)=C(c2cccc3ccccc23)C(c2cccc(F)c2)N1c1ccc(N2CCCCC2)cc1 in the molecule hydroxyl with a thiol.,O=C1C(S)=C(c2cccc3ccccc23)C(c2cccc(F)c2)N1c1ccc(N2CCCCC2)cc1 -DelComponent,Modify the molecule amide by removing a CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(CC)c(=O)c2ccccc12.,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1-n1n(CC)c(=O)c2ccccc2-1 +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,O=C1C(S)=C(c2cccc3ccccc23)C(c2cccc(F)c2)N1c1ccc(N2CCCCC2)cc1 +DelComponent,Modify the molecule CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(CC)c(=O)c2ccccc12 by removing a amide.,CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1-n1n(CC)c(=O)c2ccccc2-1 LogP,Optimize the molecule Cc1cccc(CC2CN(S(=O)(=O)C3CCCS3)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1 to have a lower LogP value.,Cc1cccc(CC2CN(S(=O)(=O)C3CCCS3)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)NO)cc2)c1 MR,Please modify the molecule OC(C[NH2+]CC1CC2C=CC1C2)COCC1CC1 to increase its MR value.,OC(C[NH2+]CC1C2C=CC(C2)C1c1ccccc1)COCC1CC1 QED,Optimize the molecule Cc1cc(O)ccc1NS(=O)(=O)c1ccc(F)cc1C to have a higher QED value.,Cc1cc(C#N)ccc1NS(=O)(=O)c1ccc(F)cc1C @@ -6933,8 +6933,8 @@ AtomNum,"The molecule has 17 carbon atoms, 5 oxygen atoms, 5 nitrogen atoms, and BondNum,"There is a molecule with 11 single bonds, 2 double bonds, and 2 rotatable bonds.",O=C1C=C(CC2CCCO2)CC1 FunctionalGroup,The molecule has and 1 benzene ring group.,Cc1ccccc1-c1noc(-c2ccc(N3CC[NH+](C)CC3)nc2)n1 AddComponent,Modify the molecule CCC[NH2+]C(Cc1ccc(Cl)s1)c1cc(C)ccc1C by adding a hydroxyl.,CCC[NH2+]C(Cc1ccc(Cl)s1)c1cc(C)cc(O)c1C -SubComponent,Modify the molecule hydroxyl by substituting a Cn1cc(CCC(O)CSC2CCCCC2)cn1 with a nitro.,Cn1cc(CCC(CSC2CCCCC2)NO)cn1 -DelComponent,Remove a O=c1[nH]cc(C[NH2+]CC(O)C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12 from the molecule halo.,O=c1[nH]cc(C[NH2+]CC(O)C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c2ccccc12 +SubComponent,Modify the molecule Cn1cc(CCC(O)CSC2CCCCC2)cn1 by substituting a hydroxyl with a nitro.,Cn1cc(CCC(CSC2CCCCC2)NO)cn1 +DelComponent,Remove a halo from the molecule O=c1[nH]cc(C[NH2+]CC(O)C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc12.,O=c1[nH]cc(C[NH2+]CC(O)C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c2ccccc12 LogP,Optimize the molecule Cc1cccc(C)c1Oc1cccc2c1CCC2Oc1ccc(C2=CC(=O)NS2=O)cc1 to have a lower LogP value.,Cc1cc(C#N)cc(C)c1Oc1cccc2c1CCC2Oc1ccc(C2=CC(=O)NS2=O)cc1 MR,Modify the molecule COCC(NC(=O)N1CCCC2C(=O)N3CCc4ccccc4C3CC21)(OC)c1ccccc1 to have a lower MR value.,COCC(NC(=O)N1CCC2C1CC21CCc2ccccc21)(OC)c1ccccc1 QED,Optimize the molecule C=CC(=O)OCCOc1ccc(Oc2ccc(Oc3ccc(OCCOC(=O)C=C)cc3)cc2)cc1 to have a lower QED value.,C=CC(=O)OCCOc1ccc(OOc2ccc(OCCOC(=O)C=C)cc2)cc1 @@ -6960,7 +6960,7 @@ AtomNum,"The molecule consists of 14 carbon atoms, 2 oxygen atoms, and 2 bromine BondNum,"There is a molecule consisting of 13 single bonds, 2 double bonds, 6 rotatable bonds, and 12 aromatic bonds.",CC(C)OC(=O)c1cccc(OC(=O)C(C)Oc2ccc(Cl)cc2Br)c1 FunctionalGroup,"Please generate a molecule consisting 1 ketone group, and 1 amide group.",O=C1CCCc2cc(C(=O)C3CCOC3)ccc2N1 AddComponent,Please add a benzene ring to the molecule Cn1ccc(-c2noc(C3CCCC3C(=O)[O-])n2)n1.,Cn1ccc(-c2noc(C3CCCC3(C(=O)[O-])c3ccccc3)n2)n1 -SubComponent,Substitute a [NH3+]CC1(C(=O)Nc2ccc(Cl)cn2)CC1 in the molecule halo with a nitrile.,N#Cc1ccc(NC(=O)C2(C[NH3+])CC2)nc1 +SubComponent,Substitute a halo in the molecule with a nitrile.,N#Cc1ccc(NC(=O)C2(C[NH3+])CC2)nc1 DelComponent,Please remove a amide from the molecule CCOc1ccc(NC(=O)COC(=O)Cc2cccc(F)c2)cc1OCC.,CCOc1ccc(OC(=O)Cc2cccc(F)c2)cc1OCC LogP,Modify the molecule CC1CCC(C([NH3+])c2ccc(Br)cc2C(F)(F)F)CC1 to decrease its LogP value.,CC1CCC(C([NH3+])c2ccc(Br)c(N)c2C(F)(F)F)CC1 MR,Modify the molecule CCN(CC)C(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3c(C)cccc3C(=O)N3CCC(C)CC3)CC2)c(C)c1 to increase its MR value.,CCN(CC)C(=O)c1ccc(NC(=O)C(c2ccccc2)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3c(C)cccc3C(=O)N3CCC(C)CC3)CC2)c(C)c1 @@ -6970,7 +6970,7 @@ BondNum,"The molecule consists of 7 single bonds, 2 double bonds, 1 triple bond, FunctionalGroup,Please generate a molecule consisting and 1 amine group.,CCOc1ccnc(NC2CCC[NH+](CC)C2)n1 AddComponent,Modify the molecule O=C(CCOC1CCOCC1)N1CCCC(Cn2ccnn2)C1 by adding a hydroxyl.,O=C(CCOC1CCOCC1)N1CCC(O)C(Cn2ccnn2)C1 SubComponent,Please substitute a halo in the molecule Fc1ccc2nc(CC3CC[NH2+]C3)n(C3CC3)c2c1 with a hydroxyl.,Oc1ccc2nc(CC3CC[NH2+]C3)n(C3CC3)c2c1 -DelComponent,Modify the molecule halo by removing a CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1c(F)cccc1Cl.,CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccccc1Cl +DelComponent,Modify the molecule CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1c(F)cccc1Cl by removing a halo.,CCCCCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccccc1Cl LogP,Please optimize the molecule C=CC[NH+](CCCCCCO)CCCCCCO to have a higher LogP value.,C=CC[NH+](CCCCCCO)CCCCCCC#N MR,Please optimize the molecule CC(C)(Cc1csc(C2(C)C(=O)Nc3nc(-c4nn(CC5CCCC5)c5cc(Cl)ccc45)nc(N)c32)n1)C(=O)[O-] to have a lower MR value.,CC(C)(Cc1csc(C2(C)C(=O)Nc3nc(-c4nn(CC5CCCC5)c5cc(Cl)ccc45)ncc32)n1)C(=O)[O-] QED,Please optimize the molecule CC(C)C(C#N)NC(=O)c1cc(Cl)nc(C(C)(C)C)c1 to have a higher QED value.,CC(C)C(C#N)NC(=O)c1ccnc(C(C)(C)C)c1 @@ -6978,7 +6978,7 @@ AtomNum,"There is a molecule consisting of 23 carbon atoms, 4 oxygen atoms, and BondNum,"The molecule is composed of 15 single bonds, 2 double bonds, 8 rotatable bonds, and 17 aromatic bonds.",COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 4 amide groups, and 1 halo group.",CCC(=O)Nc1cc(NC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(N)=O)c3C)CC2)ccc1F AddComponent,Modify the molecule COc1cccc2cc(C(=O)NCCNc3cc(N4CCCC4)ncn3)oc12 by adding a benzene ring.,O=C(NCCNc1cc(N2CCCC2)ncn1)c1cc2cccc(OCc3ccccc3)c2o1 -SubComponent,Modify the molecule halo by substituting a CCc1c(C)nc(C2(OC)CCCCC2)nc1Cl with a aldehyde.,CC(=O)c1nc(C2(OC)CCCCC2)nc(C)c1CC +SubComponent,Modify the molecule CCc1c(C)nc(C2(OC)CCCCC2)nc1Cl by substituting a halo with a aldehyde.,CC(=O)c1nc(C2(OC)CCCCC2)nc(C)c1CC DelComponent,Please remove a amine from the molecule CCCNc1nnc(Cn2nc(C)c(C)c2C)s1.,CCCc1nnc(Cn2nc(C)c(C)c2C)s1 LogP,Please modify the molecule CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1CCC[NH+](C)C to decrease its LogP value.,CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1CCC(O)[NH+](C)C MR,Please optimize the molecule Cc1noc(-c2cn(C)nc2C2CCCCN2C(=O)c2cccc(F)c2)c1C to have a higher MR value.,Cc1noc(-c2cn(C)nc2C2CCCCN2C(=O)c2cccc(NO)c2)c1C @@ -6987,7 +6987,7 @@ AtomNum,"There is a molecule composed of 10 carbon atoms, 2 oxygen atoms, and 2 BondNum,"There is a molecule with 16 single bonds, 3 double bonds, 3 rotatable bonds, and 11 aromatic bonds.",O=C(C1CC(F)CN1S(=O)(=O)c1cccc2ccccc12)N1CCOCC1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 hydroxyl group.",CCCn1c(-c2ccc(OC)c(C)c2)ccc(CO)c1=O AddComponent,Add a aldehyde to the molecule CCOc1ccc(OCC(=O)NCC(c2ccccc2OC)[NH+](C)C)cc1.,CCOc1ccc(OCC(=O)NCC(c2ccccc2OC)[NH+](C)C)cc1CC=O -SubComponent,Please substitute a O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NC(c1ccccc1)c1ccccc1 in the molecule halo with a thiol.,O=C(CCNS(=O)(=O)c1ccc(S)c(F)c1)NC(c1ccccc1)c1ccccc1 +SubComponent,Please substitute a halo in the molecule O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NC(c1ccccc1)c1ccccc1 with a thiol.,O=C(CCNS(=O)(=O)c1ccc(S)c(F)c1)NC(c1ccccc1)c1ccccc1 DelComponent,Please remove a benzene ring from the molecule COc1cccc(C2CCCN2c2cc(Cl)nc(N)n2)c1.,COC1CCCN1c1cc(Cl)nc(N)n1 LogP,Optimize the molecule CCN(CC1(C(=O)[O-])CCOC1)c1ccccc1 to have a lower LogP value.,CCNCC1(C(=O)[O-])CCOC1 MR,Optimize the molecule CCC(C)C([NH3+])c1nc2c(F)cccc2n1C(C)C to have a higher MR value.,CCC(C)C([NH3+])c1nc2c(NO)cccc2n1C(C)C @@ -6997,7 +6997,7 @@ BondNum,"There is a molecule with 12 single bonds, 2 rotatable bonds, and 6 arom FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 amine group, 2 halo groups, and 1 sulfone group.",CC([NH3+])c1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 AddComponent,Modify the molecule Cc1ccc(-n2nnnc2SC(C)C(=O)c2c[nH]c3ccccc23)cc1 by adding a hydroxyl.,Cc1ccc(-n2nnnc2SC(CO)C(=O)c2c[nH]c3ccccc23)cc1 SubComponent,Substitute a halo in the molecule CC1=NN(c2ncc(Cl)cc2Cl)C(=O)C1 with a nitrile.,CC1=NN(c2ncc(C#N)cc2Cl)C(=O)C1 -DelComponent,Modify the molecule amide by removing a CSc1ccc(NC(=O)C2CCCN(C(=O)c3cccc4ccccc34)C2)cn1.,CSc1ccc(C2CCCN2C(=O)c2cccc3ccccc23)cn1 +DelComponent,Modify the molecule CSc1ccc(NC(=O)C2CCCN(C(=O)c3cccc4ccccc34)C2)cn1 by removing a amide.,CSc1ccc(C2CCCN2C(=O)c2cccc3ccccc23)cn1 LogP,Modify the molecule CCCCCCCCC=CCCCCCCC1=[NH+]C=C[N+]1(CCN)CC(=O)[O-] to have a lower LogP value.,CCCCCCCCC=CCCCCCCC1=[NH+]C=C[N+]1(CCN)C(O)C(=O)[O-] MR,Modify the molecule CC(CC1CC[NH2+]CC1)c1ccccc1Cl to have a lower MR value.,CC(CC1CC[NH2+]CC1)c1ccccc1O QED,Modify the molecule CCOc1cc(CNc2c(C)ccnc2Cl)ccc1O to have a lower QED value.,CCOc1cc(CNc2c(CO)ccnc2Cl)ccc1O @@ -7014,7 +7014,7 @@ AtomNum,"Please generate a molecule composed of 15 carbon atoms, 3 oxygen atoms, BondNum,"Please generate a molecule with 9 single bonds, 1 double bond, 2 rotatable bonds, and 12 aromatic bonds.",O=C1Cc2cc(Cl)cc(C(O)c3ccccc3Cl)c2N1 FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 amide group.",O=C(COc1ccccc1)Nc1ccc2c(=O)[nH][nH]c(=O)c2c1 AddComponent,Modify the molecule CCOC(=O)c1ccc(C#N)c(C(F)(F)F)c1 by adding a aldehyde.,CCOC(=O)c1cc(CC=O)c(C#N)c(C(F)(F)F)c1 -SubComponent,Modify the molecule halo by substituting a CCC([NH3+])Cc1ccc(N(C)CC)cc1Br with a thiol.,CCC([NH3+])Cc1ccc(N(C)CC)cc1S +SubComponent,Modify the molecule CCC([NH3+])Cc1ccc(N(C)CC)cc1Br by substituting a halo with a thiol.,CCC([NH3+])Cc1ccc(N(C)CC)cc1S DelComponent,Remove a hydroxyl from the molecule Cc1c(CCC(=O)N2CC[NH+](CCO)CC2)cnn1C.,CC[NH+]1CCN(C(=O)CCc2cnn(C)c2C)CC1 LogP,Modify the molecule CCOC(=O)c1sc(NC(=O)CSc2nnc(CS(=O)(=O)c3ccc(C)cc3)n2-c2ccccc2)c(C(=O)OCC)c1C to have a lower LogP value.,CCOC(=O)c1sc(NC(=O)CSc2nnc(CS(=O)(=O)c3ccc(C)cc3C(=O)O)n2-c2ccccc2)c(C(=O)OCC)c1C MR,Optimize the molecule Cc1ccc(NC(=O)c2cccc(NC(=O)C[NH+]3CCC(C(=O)Nc4cc(C(=O)Nc5ccc(F)cc5)ccc4C)CC3)c2C)c(F)c1 to have a lower MR value.,Cc1ccc(NC(=O)N(C)C(=O)C[NH+]2CCC(C(=O)Nc3cc(C(=O)Nc4ccc(F)cc4)ccc3C)CC2)c(F)c1 @@ -7024,7 +7024,7 @@ BondNum,"Please generate a molecule composed of 13 single bonds, 7 rotatable bon FunctionalGroup,"There is a molecule composed of 1 hydroxyl group, 1 halo group, and 1 sulfide group.",Cc1sc(C(O)C2(C[NH3+])CCCc3ccccc32)cc1Br AddComponent,Modify the molecule COCC(C)OC(=O)C(C)C1C[NH2+]C1 by adding a hydroxyl.,COCC(C)OC(=O)C(C)(O)C1C[NH2+]C1 SubComponent,Substitute a halo in the molecule Cc1ccc(Cl)cc1N(CC(=O)NN=Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O with a nitrile.,Cc1ccc(C#N)cc1N(CC(=O)NN=Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O -DelComponent,Modify the molecule halo by removing a C=CCc1cc(C=C(C#N)C(=O)Nc2cccc(Cl)c2)cc(OCC)c1OS(=O)(=O)c1ccccc1.,C=CCc1cc(C=C(C#N)C(=O)Nc2ccccc2)cc(OCC)c1OS(=O)(=O)c1ccccc1 +DelComponent,Modify the molecule C=CCc1cc(C=C(C#N)C(=O)Nc2cccc(Cl)c2)cc(OCC)c1OS(=O)(=O)c1ccccc1 by removing a halo.,C=CCc1cc(C=C(C#N)C(=O)Nc2ccccc2)cc(OCC)c1OS(=O)(=O)c1ccccc1 LogP,Modify the molecule CCN(c1cccc(F)c1)c1n[nH]c(=S)n1C1CC1 to have a lower LogP value.,CCN(c1ccccc1)c1n[nH]c(=S)n1C1CC1 MR,Please modify the molecule Cc1ccc2oc(=O)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2c1 to increase its MR value.,Cc1ccc2oc(=O)c(C(=O)N3CCN(c4ccc(NO)cc4)CC3)cc2c1 QED,Please optimize the molecule CC1(C)OCC(C(CCS(=O)(=O)[O-])NC(=O)OCc2ccccc2)O1 to have a lower QED value.,COC(=O)NC(CCS(=O)(=O)[O-])C1COC(C)(C)O1 @@ -7041,7 +7041,7 @@ AtomNum,"Please generate a molecule composed of 10 carbon atoms, 1 oxygen atom, BondNum,"There is a molecule consisting of 12 single bonds, 1 double bond, 7 rotatable bonds, and 6 aromatic bonds.",CC[NH2+]C(Cc1c(C)cccc1[N+](=O)[O-])CC(C)C FunctionalGroup,The molecule consists of and 2 amide groups.,CCC1=C(C)C(=O)NC1=Cc1[nH]c(Cc2[nH]c(C=C3NC(=O)C(C)=C3CC)c(C)c2CC(=O)[O-])c(CC(=O)[O-])c1C AddComponent,Please add a hydroxyl to the molecule CN(C(=O)c1cn(CC[NH3+])nn1)c1ccc(O)cc1.,CN(C(=O)c1cn(CC([NH3+])O)nn1)c1ccc(O)cc1 -SubComponent,Substitute a CC(Cl)c1nc2ccc(F)cc2n1CC(F)(F)C(F)F in the molecule halo with a hydroxyl.,CC(O)c1nc2ccc(F)cc2n1CC(F)(F)C(F)F +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CC(O)c1nc2ccc(F)cc2n1CC(F)(F)C(F)F DelComponent,Modify the molecule O=C(CCc1cncnc1)NC1c2ccccc2OCC1O by removing a amide.,OC1COc2ccccc2C1Cc1cncnc1 LogP,Modify the molecule CC(O)(CNC(=O)c1ccc(F)cc1C(F)(F)F)c1ccsc1 to have a higher LogP value.,O=C(NCC(O)(Cc1ccccc1)c1ccsc1)c1ccc(F)cc1C(F)(F)F MR,Optimize the molecule COc1ccc(C)cc1NC(=O)N1CCc2c(c(COCc3cccc(F)c3)nn2C)C1 to have a higher MR value.,COc1ccc(C)cc1NC(=O)N1CCc2c(c(COCc3cccc(C(=O)[OH])c3)nn2C)C1 @@ -7051,7 +7051,7 @@ BondNum,"Please generate a molecule consisting 12 single bonds, 2 double bonds, FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 amide group.",CCOc1ccccc1NC(=O)CCCc1nc(C(C)C)no1 AddComponent,Please add a carboxyl to the molecule C=C(C)CN1C(=O)NC(CC)(C2CC[NH+](CC(C)Cc3ccc4c(c3)OCO4)CC2)C1=O.,C=C(C)CN1C(=O)NC(CC)(C2CC[NH+](CC(C)C(C(=O)O)c3ccc4c(c3)OCO4)CC2)C1=O SubComponent,Please substitute a nitro in the molecule CN(C)c1ccc(C(=O)c2ccccc2C(=O)NC2CCCC2)cc1[N+](=O)[O-] with a thiol.,CN(C)c1ccc(C(=O)c2ccccc2C(=O)NC2CCCC2)cc1[SH]=O -DelComponent,Remove a CCCCCC1CCC(c2ccc(B(O)O)cc2)CC1F from the molecule hydroxyl.,CCCCCC1CCC(c2ccc(BO)cc2)CC1F +DelComponent,Remove a hydroxyl from the molecule CCCCCC1CCC(c2ccc(B(O)O)cc2)CC1F.,CCCCCC1CCC(c2ccc(BO)cc2)CC1F LogP,Please modify the molecule CN(C)S(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1C[NH+](C)CC2 to increase its LogP value.,CN(C)S(=O)(=O)c1cc2c(N=O)c[nH]c2c2c1C[NH+](C)CC2 MR,Please modify the molecule COc1ccc(C(=O)NCc2nnc(SCc3ccc(F)cc3)n2-c2cc(Cl)ccc2Cl)cc1 to increase its MR value.,COc1ccc(C(=O)NCc2nnc(SCc3ccc(S)cc3)n2-c2cc(Cl)ccc2Cl)cc1 QED,Modify the molecule O=C([O-])CCCNC(=O)Cc1cocn1 to have a higher QED value.,O=C([O-])CC(CNC(=O)Cc1cocn1)c1ccccc1 @@ -7060,7 +7060,7 @@ BondNum,"Please generate a molecule with 5 single bonds, 3 rotatable bonds, and FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, 1 thioether group, and 1 sulfide group.",CCCN(C(=O)CSc1nnnn1-c1cccc(C)c1C)C1=CCCCC1 AddComponent,Modify the molecule Nc1c2c(-c3ccc(F)cc3)nc(NCC[NH+]3CCOCC3)nc2nn1-c1ccccc1Cl by adding a amine.,Nc1c2c(-c3ccc(F)cc3)nc(NCC[NH+]3CCOC(N)C3)nc2nn1-c1ccccc1Cl SubComponent,Modify the molecule O=[N+]([O-])c1ccc(Cl)cc1NCCc1cccc(Cl)c1 by substituting a halo with a nitrile.,N#Cc1ccc([N+](=O)[O-])c(NCCc2cccc(Cl)c2)c1 -DelComponent,Please remove a CC(CNC(=O)C1CC(=O)N(C2CCCC2)C1)c1ccccc1 from the molecule amide.,CC(c1ccccc1)C1CC(=O)N(C2CCCC2)C1 +DelComponent,Please remove a amide from the molecule CC(CNC(=O)C1CC(=O)N(C2CCCC2)C1)c1ccccc1.,CC(c1ccccc1)C1CC(=O)N(C2CCCC2)C1 LogP,Please modify the molecule COc1cccc(CC(C)(CO)N=Nc2cccc(OC)c2OC)c1OC to increase its LogP value.,COc1cccc(CC(C)(CS)N=Nc2cccc(OC)c2OC)c1OC MR,Modify the molecule CN(C)c1cccnc1C[NH2+]Cc1cccc(C(=O)[O-])c1 to have a higher MR value.,CN(C)c1c(S)ccnc1C[NH2+]Cc1cccc(C(=O)[O-])c1 QED,Modify the molecule CSc1ccc(C(C)(C(=O)[O-])[NH+]2CCCCCC2)cc1 to decrease its QED value.,CSC(C)(C(=O)[O-])[NH+]1CCCCCC1 @@ -7068,7 +7068,7 @@ AtomNum,"Please generate a molecule with 20 carbon atoms, 2 oxygen atoms, and 4 BondNum,"There is a molecule with 5 single bonds, 3 double bonds, 2 rotatable bonds, and 11 aromatic bonds.",COC(=O)C=C(C)c1cc2ccccc2oc1=O FunctionalGroup,"There is a molecule consisting of 1 amide group, and 1 sulfone group.",CC(C)CS(=O)(=O)N1CCN(C(=O)C2CC2)C1 AddComponent,Modify the molecule Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)C)c2cccc(Cl)c2C)cc1 by adding a benzene ring.,Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)Cc2ccccc2)c2cccc(Cl)c2C)cc1 -SubComponent,Modify the molecule halo by substituting a CCCC(=O)Oc1c(OC)cc(Cl)cc1C1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CCC with a nitro.,CCCC(=O)Oc1c(OC)cc(NO)cc1C1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CCC +SubComponent,Modify the molecule CCCC(=O)Oc1c(OC)cc(Cl)cc1C1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CCC by substituting a halo with a nitro.,CCCC(=O)Oc1c(OC)cc(NO)cc1C1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CCC DelComponent,Please remove a halo from the molecule COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2N2CCCC2=O)c1.,COC(=O)c1cccc(NC(=O)c2ccccc2N2CCCC2=O)c1 LogP,Modify the molecule CC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(C[NH+]3CCC(C)CC3)cc2)cc1 to increase its LogP value.,CC1CC[NH+](Cc2ccc(NC(=O)C(C)Sc3ccccc3)cc2)CC1 MR,Please modify the molecule O=C1N2CCCc3cccc(c32)C12CC[NH+](CC(O)C1COc3ccccc3O1)CC2 to increase its MR value.,N#CC(C[NH+]1CCC2(CC1)C(=O)N1CCCc3cccc2c31)C1COc2ccccc2O1 @@ -7077,7 +7077,7 @@ AtomNum,"The molecule consists of 10 carbon atoms, 1 oxygen atom, and 2 chlorine BondNum,"The molecule has 11 single bonds, 3 double bonds, 1 rotatable bond, and 6 aromatic bonds.",CC1=NN(C)C(=[NH2+])C1=Nc1cc(C)c(O)c(Cl)c1N FunctionalGroup,"There is a molecule composed of 1 amine group, and 1 sulfone group.",Cc1ccc2[nH]c(=O)c(CNS(=O)(=O)C3CCCC3)cc2c1 AddComponent,Add a benzene ring to the molecule CCNc1ccc(Cl)cc1C(=O)N(C)CCO.,CCNc1ccc(Cl)cc1C(=O)N(CCO)Cc1ccccc1 -SubComponent,Modify the molecule hydroxyl by substituting a Cc1cc(C(O)CC2OCCc3ccccc32)ccc1Br with a nitro.,Cc1cc(C(CC2OCCc3ccccc32)NO)ccc1Br +SubComponent,Modify the molecule Cc1cc(C(O)CC2OCCc3ccccc32)ccc1Br by substituting a hydroxyl with a nitro.,Cc1cc(C(CC2OCCc3ccccc32)NO)ccc1Br DelComponent,Remove a amide from the molecule O=C(CC[NH+]1CCOCC1)Nc1ccccc1C1=[NH+]CCCN1.,c1ccc(C2=[NH+]CCCN2)c(C[NH+]2CCOCC2)c1 LogP,Modify the molecule CCc1nc(NCc2cccc(OCCOC)c2)ncc1C to have a lower LogP value.,COCCOc1cccc(CNc2ncc(C)c(CCO)n2)c1 MR,Please modify the molecule CC(O)C([NH3+])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)[O-])C(C)O to increase its MR value.,CC(O)C(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C([NH3+])C(C)C#N)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] @@ -7086,7 +7086,7 @@ AtomNum,"Please generate a molecule composed of 14 carbon atoms, 3 nitrogen atom BondNum,"The molecule contains 10 single bonds, 3 double bonds, 7 rotatable bonds, and 17 aromatic bonds.",Cc1nonc1COc1ccc(C=NNC(=O)c2cccc([N+](=O)[O-])c2)cc1 FunctionalGroup,"The molecule consists of 1 amine group, and 1 halo group.",C[NH2+]CCN(C)c1ncc(N)cc1Br AddComponent,Add a amine to the molecule CSc1cccc(NC(=O)CN2C(=O)SC(=Cc3cc(Cl)ccc3OCc3cccc(Cl)c3)C2=O)c1.,CSc1cccc(NC(=O)CN2C(=O)SC(=Cc3cc(Cl)ccc3OCc3ccc(N)c(Cl)c3)C2=O)c1 -SubComponent,Modify the molecule halo by substituting a O=C(C[NH2+]C1CC1)Nc1c(F)cccc1F with a nitrile.,N#Cc1cccc(F)c1NC(=O)C[NH2+]C1CC1 +SubComponent,Modify the molecule O=C(C[NH2+]C1CC1)Nc1c(F)cccc1F by substituting a halo with a nitrile.,N#Cc1cccc(F)c1NC(=O)C[NH2+]C1CC1 DelComponent,Remove a benzene ring from the molecule CC1CCC(C(C)C)C(OC2CC([Se]c3ccccc3)(C(O)CCN(Cc3ccccc3)C(=O)O[Si](C(C)C)(C(C)C)C(C)C)C(=O)O2)C1.,CC1CCC(C(C)C)C(OC2CC([Se]c3ccccc3)(C(O)CCN(C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C)C(=O)O2)C1 LogP,Modify the molecule O=C(NCc1cccc(N2CCOCC2)n1)c1coc(C2CCCCC2)n1 to have a lower LogP value.,O=C(NCc1ccc(O)c(N2CCOCC2)n1)c1coc(C2CCCCC2)n1 MR,Please optimize the molecule C[NH2+]C(c1cc(OC)c(OC)cc1Cl)C1CC1(C)C to have a higher MR value.,C[NH2+]C(c1cc(OC)c(OC)cc1NO)C1CC1(C)C @@ -7096,7 +7096,7 @@ BondNum,"The molecule consists of 17 single bonds, 1 double bond, 6 rotatable bo FunctionalGroup,"Please generate a molecule composed of 3 benzene ring groups, 1 ester group, and 1 sulfone group.",CCOc1cccc(OCCc2cccc(S(=O)(=O)c3ccccc3)c2)c1OC(=O)CC AddComponent,Please add a hydroxyl to the molecule COc1ccc(-c2nc(NCC[NH+]3CCOCC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cc1.,COc1ccc(-c2nc(NCC[NH+]3CCOCC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cc1O SubComponent,Substitute a halo in the molecule CO[Si](C)(Cl)CCCN([Si](C)(C)C)[Si](C)(C)C with a thiol.,CO[Si](C)(S)CCCN([Si](C)(C)C)[Si](C)(C)C -DelComponent,Modify the molecule benzene ring by removing a COc1ncccc1CNc1cccc(Oc2cc(=O)[nH]c3ccccc23)c1.,COc1ncccc1CNOc1cc(=O)[nH]c2ccccc12 +DelComponent,Modify the molecule COc1ncccc1CNc1cccc(Oc2cc(=O)[nH]c3ccccc23)c1 by removing a benzene ring.,COc1ncccc1CNOc1cc(=O)[nH]c2ccccc12 LogP,Optimize the molecule BrCc1c(I)ccc2c1CCC2 to have a lower LogP value.,O=C([OH])Cc1c(I)ccc2c1CCC2 MR,Modify the molecule O=C(OC1CC[NH+](CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccc(Cl)cc1 to have a higher MR value.,O=C(OC1CC[NH+](CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1O)c1ccc(Cl)cc1 QED,Please modify the molecule O=C(COc1cccc(F)c1)N1CCC(CO)CC1 to decrease its QED value.,CC(=O)c1cccc(OCC(=O)N2CCC(CO)CC2)c1 @@ -7105,7 +7105,7 @@ BondNum,"Please generate a molecule with 3 single bonds, 1 double bond, 2 rotata FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 hydroxyl group, and 1 amide group.",COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)NCC(C)(C)CO)c1 AddComponent,Modify the molecule CC(C)CCOc1ccc(CNCC(F)(F)F)cc1 by adding a hydroxyl.,CC(C)CCOc1ccc(CNCC(F)(F)F)cc1O SubComponent,Please substitute a halo in the molecule Cc1[nH]c(CSc2cccc(Cl)c2)nc(=O)c1C with a aldehyde.,CC(=O)c1cccc(SCc2nc(=O)c(C)c(C)[nH]2)c1 -DelComponent,Remove a CCC(CC)C(=O)NCc1cc(-c2ccccc2)no1 from the molecule amide.,CCC(C)Cc1cc(-c2ccccc2)no1 +DelComponent,Remove a amide from the molecule CCC(CC)C(=O)NCc1cc(-c2ccccc2)no1.,CCC(C)Cc1cc(-c2ccccc2)no1 LogP,Please optimize the molecule COC(=O)CC(OC)OC1COCC1O to have a higher LogP value.,COC(=O)CC(OC)OC1COCC1C(=O)[OH] MR,Please optimize the molecule COC(=O)Cc1cnc(Cl)c(CBr)c1C(F)F to have a higher MR value.,COC(=O)Cc1cnc(NO)c(CBr)c1C(F)F QED,Modify the molecule CCn1nc(C(=O)NN=C2CC(C)CCC2C(C)C)c2ccccc2c1=O to have a lower QED value.,CCn1nc(C(=O)NN=C2CC(C)CCC2C(C)C)c2ccc(O)cc2c1=O @@ -7131,8 +7131,8 @@ AtomNum,"The molecule is composed of 13 carbon atoms, 4 oxygen atoms, 1 nitrogen BondNum,"There is a molecule consisting of 12 single bonds, 1 double bond, 5 rotatable bonds, and 16 aromatic bonds.",O=C([O-])CCc1nn(Cc2cc(Cl)cc(Cl)c2)c2cc(C(F)(F)F)ccc12 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ester group, and 3 halo groups.",CCOC(=O)c1c(-c2cc(Cl)cc(Cl)c2Cl)c(C)n2c1-c1cc(OC)c(OC)cc1CC2 AddComponent,Add a hydroxyl to the molecule CC(C)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCCCO1.,CC(C)C(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCCC(O)O1 -SubComponent,Modify the molecule hydroxyl by substituting a CCNC(NCC1CC[NH+](Cc2csc(CC)n2)CC1)=[NH+]CC(C)(O)c1ccccc1 with a carboxyl.,CCNC(NCC1CC[NH+](Cc2csc(CC)n2)CC1)=[NH+]CC(C)(C(=O)[OH])c1ccccc1 -DelComponent,Modify the molecule amide by removing a COC(=O)C(=C(C)C)N1C(=O)C(NC(C)=O)C1C=Cc1ccccc1.,COC(=O)C(=C(C)C)N1C(=O)CC1C=Cc1ccccc1 +SubComponent,Modify the molecule CCNC(NCC1CC[NH+](Cc2csc(CC)n2)CC1)=[NH+]CC(C)(O)c1ccccc1 by substituting a hydroxyl with a carboxyl.,CCNC(NCC1CC[NH+](Cc2csc(CC)n2)CC1)=[NH+]CC(C)(C(=O)[OH])c1ccccc1 +DelComponent,Modify the molecule COC(=O)C(=C(C)C)N1C(=O)C(NC(C)=O)C1C=Cc1ccccc1 by removing a amide.,COC(=O)C(=C(C)C)N1C(=O)CC1C=Cc1ccccc1 LogP,Optimize the molecule O=C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1)c1ccc(Cl)cc1F to have a lower LogP value.,O=[SH]c1ccc(NC(=O)C(OC(=O)c2ccc(Cl)cc2F)c2ccccc2)c(Cl)c1 MR,Optimize the molecule N#Cc1ccccc1NC(=O)CCNc1ccc(OCc2ccccc2)cc1 to have a higher MR value.,O=C(CCNc1ccc(OCc2ccccc2)cc1)Nc1ccccc1I QED,Please modify the molecule CC1CC(O)(Cc2ccnc(N)c2)CCO1 to decrease its QED value.,CC1CC(Cc2ccnc(N)c2)(NO)CCO1 @@ -7149,7 +7149,7 @@ AtomNum,"There is a molecule with 31 carbon atoms, 3 oxygen atoms, 6 nitrogen at BondNum,"The molecule contains 6 single bonds, 3 rotatable bonds, and 11 aromatic bonds.",C[NH2+]Cc1ccc(-c2sccc2C)cc1Cl FunctionalGroup,"The molecule has 1 benzene ring group, 1 amine group, 1 halo group, and 1 sulfide group.",COCCN1C(=S)NC(c2ccc(F)cc2)C(c2nc(-c3cccs3)no2)=C1C AddComponent,Modify the molecule CCOC1CCC[NH+](C(CC)CC(N)=[NH+]O)C1 by adding a benzene ring.,CCC(CC(N)=[NH+]O)[NH+]1CCCC(OC(C)c2ccccc2)C1 -SubComponent,Modify the molecule halo by substituting a Cc1nn(CC(=O)c2ccc3c(c2)OCO3)c(C)c1Br with a hydroxyl.,Cc1nn(CC(=O)c2ccc3c(c2)OCO3)c(C)c1O +SubComponent,Modify the molecule Cc1nn(CC(=O)c2ccc3c(c2)OCO3)c(C)c1Br by substituting a halo with a hydroxyl.,Cc1nn(CC(=O)c2ccc3c(c2)OCO3)c(C)c1O DelComponent,Please remove a benzene ring from the molecule COc1cccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3)cc2)c1OC.,COc1cccc(C=C(NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C(=O)NNC(C)=O)c3ccccc3)cc2)c1OC LogP,Modify the molecule CCOc1ccc(Cc2ccc(COC(C)=O)cc2OC2OC(C(C)O)C(O)C(O)C2O)cc1 to decrease its LogP value.,CCOc1ccc(CC(OC(C)=O)OC2OC(C(C)O)C(O)C(O)C2O)cc1 MR,Please optimize the molecule COC(=N)c1cccc(OCc2ccc(F)cc2)c1 to have a higher MR value.,COC(=N)c1cccc(OCc2ccc(O)cc2)c1 @@ -7158,8 +7158,8 @@ AtomNum,"The molecule contains 11 carbon atoms, 1 oxygen atom, 2 nitrogen atoms, BondNum,"There is a molecule consisting of 10 single bonds, 7 rotatable bonds, and 12 aromatic bonds.",[NH3+]C(Cc1ncccc1F)C(F)COCc1ccccc1 FunctionalGroup,There is a molecule composed of and 2 halo groups.,Cc1cc(C(Cl)c2ccc(Cl)c3ccccc23)co1 AddComponent,Add a amine to the molecule C[NH+]1CCC2CCN(C(=O)NCC(=O)N3CCCC3)C2C1.,C[NH+]1CC(N)C2CCN(C(=O)NCC(=O)N3CCCC3)C2C1 -SubComponent,Substitute a Nc1cc(-c2ccc3c(c2F)OCCO3)[nH]n1 in the molecule halo with a thiol.,Nc1cc(-c2ccc3c(c2S)OCCO3)[nH]n1 -DelComponent,Modify the molecule nitrile by removing a N#CCC(=O)c1ccc(F)cn1.,CC(=O)c1ccc(F)cn1 +SubComponent,Substitute a halo in the molecule with a thiol.,Nc1cc(-c2ccc3c(c2S)OCCO3)[nH]n1 +DelComponent,Modify the molecule N#CCC(=O)c1ccc(F)cn1 by removing a nitrile.,CC(=O)c1ccc(F)cn1 LogP,Modify the molecule CC(C)c1ccc(NC(=O)CCCOc2ccccc2Cl)cc1 to decrease its LogP value.,CC(C)c1ccc(NC(=O)CCCOc2ccccc2C(=O)[OH])cc1 MR,Modify the molecule CCNC(=[NH+]CCc1c(C)nn(C)c1C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 to decrease its MR value.,CCC(=[NH+]CCc1c(C)nn(C)c1C)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 QED,Modify the molecule Cc1ccc(CNc2c[nH]ccc2=O)cc1F to have a lower QED value.,Cc1cc(-c2ccccc2)c(CNc2c[nH]ccc2=O)cc1F @@ -7167,8 +7167,8 @@ AtomNum,"The molecule contains 27 carbon atoms, 2 oxygen atoms, 3 nitrogen atoms BondNum,"Please generate a molecule with 11 single bonds, 3 double bonds, 5 rotatable bonds, and 11 aromatic bonds.",COC(=O)CNC(=O)C=Cc1cc(C)n(-c2ccc(C)cc2)c1C FunctionalGroup,"The molecule contains 1 hydroxyl group, 1 amide group, 2 amine groups, and 1 halo group.",CCC(C)(NC(=O)c1ccc(Cl)o1)C(N)=[NH+]O AddComponent,Modify the molecule CCCC(C)C(=O)N1CCCC(O)C1 by adding a benzene ring.,CCCC(C)C(=O)N1CCCC(O)C1c1ccccc1 -SubComponent,Please substitute a NS(=O)(=O)c1c(Br)cc(Br)c(F)c1F in the molecule halo with a nitro.,NS(=O)(=O)c1c(NO)cc(Br)c(F)c1F -DelComponent,Modify the molecule hydroxyl by removing a O=C([O-])C=C1CC(O)CCO1.,O=C([O-])C=C1CCCCO1 +SubComponent,Please substitute a halo in the molecule NS(=O)(=O)c1c(Br)cc(Br)c(F)c1F with a nitro.,NS(=O)(=O)c1c(NO)cc(Br)c(F)c1F +DelComponent,Modify the molecule O=C([O-])C=C1CC(O)CCO1 by removing a hydroxyl.,O=C([O-])C=C1CCCCO1 LogP,Modify the molecule Clc1cc(C[NH2+]C2CC2)ccc1OC1CCCCC1 to decrease its LogP value.,ClC([NH2+]C1CC1)OC1CCCCC1 MR,Please modify the molecule Cc1cc(C(=O)N2CCCC(C)C2)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 to decrease its MR value.,CC1CCCN(C(=O)N(C)C(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)C1 QED,Please optimize the molecule COC1C=C2C3CC(C)(CO)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(=O)CCC3(C)C12 to have a lower QED value.,COC1C=C2C3CC(C)(C)CCC3(C)CCC2(C)C2(C)CCC3C(C)(C)C(=O)CCC3(C)C12 @@ -7185,7 +7185,7 @@ AtomNum,"The molecule has 20 carbon atoms, 1 oxygen atom, and 3 nitrogen atoms." BondNum,"The molecule has 17 single bonds, 3 double bonds, 5 rotatable bonds, and 15 aromatic bonds.",COc1cccc2cc(C(=O)C3=C(O)C(=O)N(C4CCCCC4)C3c3cccs3)oc12 FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 ketone group, and 2 amine groups.",COc1cc(C2C=C3Nc4ccccc4NC(c4ccc(N(C)C)cc4)C3C(=O)C2)cc(OC)c1OC AddComponent,Modify the molecule Cc1ccc(S(C)(=O)=O)cc1C(=O)N(CC(=O)[O-])C(C)C by adding a benzene ring.,Cc1c(C(=O)N(CC(=O)[O-])C(C)C)cc(S(C)(=O)=O)cc1-c1ccccc1 -SubComponent,Modify the molecule halo by substituting a CCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=C(C)C(C5)C4C3=O)cc2)nc2c(Cl)cccc12)C(=O)c1ccccc1 with a aldehyde.,CC(=O)c1cccc2c(C(=O)OC(CC)C(=O)c3ccccc3)cc(-c3ccc(N4C(=O)C5C6C=C(C)C(C6)C5C4=O)cc3)nc12 +SubComponent,Modify the molecule CCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4C5C=C(C)C(C5)C4C3=O)cc2)nc2c(Cl)cccc12)C(=O)c1ccccc1 by substituting a halo with a aldehyde.,CC(=O)c1cccc2c(C(=O)OC(CC)C(=O)c3ccccc3)cc(-c3ccc(N4C(=O)C5C6C=C(C)C(C6)C5C4=O)cc3)nc12 DelComponent,Please remove a hydroxyl from the molecule OCc1cccc2[nH]c(=S)sc12.,Cc1cccc2[nH]c(=S)sc12 LogP,Please optimize the molecule CC(C1CCCC1S)[NH+](C)C to have a lower LogP value.,CC(C1CCCC1C(=O)[OH])[NH+](C)C MR,Optimize the molecule NC(=O)C(c1nccc(C(F)(F)F)n1)c1nc2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)cc2s1 to have a higher MR value.,NC(=O)C(c1nccc(C(F)(F)F)n1)c1nc2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3N)cc2s1 @@ -7194,7 +7194,7 @@ AtomNum,"The molecule is composed of 17 carbon atoms, and 3 nitrogen atoms.",CC[ BondNum,"Please generate a molecule with 5 single bonds, 2 rotatable bonds, and 11 aromatic bonds.",OC(c1cccc(Br)c1)c1sccc1Cl FunctionalGroup,"The molecule is composed of 1 hydroxyl group, 1 ester group, and 1 halo group.",CC1C(CI)OC(=O)C1(C)O AddComponent,Add a benzene ring to the molecule CCCCCCCCCCCCC(C)COc1ccc(C(=O)[O-])o1.,CCC(CCCCCCCCCC(C)COc1ccc(C(=O)[O-])o1)c1ccccc1 -SubComponent,Substitute a CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(=O)n(-c3ccc(F)c(F)c3)[nH]2)CC1 in the molecule halo with a hydroxyl.,CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(=O)n(-c3ccc(O)c(F)c3)[nH]2)CC1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(=O)n(-c3ccc(O)c(F)c3)[nH]2)CC1 DelComponent,Remove a halo from the molecule Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1.,Nc1ccc(Br)cc1-c1nc2ccccc2s1 LogP,Modify the molecule Cc1ccc(OCC(=O)Nc2ccc(-n3cnnc3)nc2)cc1 to have a higher LogP value.,Cc1ccc(Oc2ccc(-n3cnnc3)nc2)cc1 MR,Optimize the molecule COCCC1(CNC(CC(F)(F)F)c2ccccc2)CC1 to have a lower MR value.,COCCC1(CC(CC(F)(F)F)c2ccccc2)CC1 @@ -7203,7 +7203,7 @@ AtomNum,"There is a molecule with 21 carbon atoms, 3 oxygen atoms, and 4 nitroge BondNum,"The molecule has 12 single bonds, 1 double bond, 2 rotatable bonds, and 11 aromatic bonds.",Cc1cc(NC(=O)N2CCN(c3ccccn3)CC2)nn1C FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amide group, and 2 halo groups.",O=C(c1ccc(F)c(F)c1)N1CCCc2ncccc21 AddComponent,Please add a hydroxyl to the molecule COCCCOCCOCc1ccnc(N)c1.,COCCCOCC(O)OCc1ccnc(N)c1 -SubComponent,Modify the molecule nitro by substituting a CC(C)CC1CCCC([NH2+]Cc2cccc([N+](=O)[O-])c2)C1 with a halo.,CC(C)CC1CCCC([NH2+]Cc2cccc(I=O)c2)C1 +SubComponent,Modify the molecule CC(C)CC1CCCC([NH2+]Cc2cccc([N+](=O)[O-])c2)C1 by substituting a nitro with a halo.,CC(C)CC1CCCC([NH2+]Cc2cccc(I=O)c2)C1 DelComponent,Please remove a amide from the molecule CC1C[NH+](CC(=O)NCC2CCCO2)CC1C(=O)[O-].,CC1C[NH+](CC2CCCO2)CC1C(=O)[O-] LogP,Optimize the molecule CC1(C)CN(C(=O)NCCC2(O)CCC2)C2COCC21 to have a higher LogP value.,CC1(C)CN(C(=O)NCCC2(C#N)CCC2)C2COCC21 MR,Please modify the molecule C=CCOc1ccc(NCC(=O)Nc2ccc(Cl)cc2Cl)cc1 to decrease its MR value.,C=CCOc1ccc(NCC(=O)Nc2ccc(Cl)cc2)cc1 @@ -7230,8 +7230,8 @@ AtomNum,"Please generate a molecule composed of 14 carbon atoms, 3 oxygen atoms, BondNum,"The molecule is composed of 13 single bonds, 3 double bonds, 7 rotatable bonds, and 11 aromatic bonds.",Cc1ccc(SCCNS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)cc1 FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 amide group, and 3 halo groups.",Cn1cccc1C(=O)N1CC[NH+](CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 AddComponent,Modify the molecule CC1=CCCC(CO[Si](C)(C)C)(CO[Si](C(C)C)(C(C)C)C(C)C)C1Sc1ccccc1 by adding a carboxyl.,CC1=CCCC(CO[Si](C)(C)C)(CO[Si](C(C)C)(C(C)C)C(C)C)C1Sc1cccc(C(=O)O)c1 -SubComponent,Modify the molecule halo by substituting a CC[NH+](CCNC(NCc1ccc(F)c(C)c1)=[NH+]C)C(C)C with a hydroxyl.,CC[NH+](CCNC(NCc1ccc(O)c(C)c1)=[NH+]C)C(C)C -DelComponent,Modify the molecule amine by removing a COc1ccc(CCc2nc(N)n[nH]2)cc1OC.,COc1ccc(CCc2ncn[nH]2)cc1OC +SubComponent,Modify the molecule CC[NH+](CCNC(NCc1ccc(F)c(C)c1)=[NH+]C)C(C)C by substituting a halo with a hydroxyl.,CC[NH+](CCNC(NCc1ccc(O)c(C)c1)=[NH+]C)C(C)C +DelComponent,Modify the molecule COc1ccc(CCc2nc(N)n[nH]2)cc1OC by removing a amine.,COc1ccc(CCc2ncn[nH]2)cc1OC LogP,Modify the molecule C[NH2+]C(CSc1ccccc1Cl)Cc1cnn(C)c1 to have a lower LogP value.,C[NH2+]C(CSc1ccccc1C(=O)[OH])Cc1cnn(C)c1 MR,Optimize the molecule CCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cc(OC)c(O)c(Br)c3Br)C2C1=O to have a higher MR value.,CC(=O)C12CC3C(=CCC4C(=O)N(CCC)C(=O)C43)C(c3cc(OC)c(O)c(Br)c3Br)C1(Cl)C(=O)N(c1ccc(F)cc1)C2=O QED,Modify the molecule NC(=[NH2+])C1CCC[NH+](Cc2c(F)cccc2Cl)C1 to decrease its QED value.,NC(=[NH2+])C1CCC[NH+](Cc2ccccc2F)C1 @@ -7239,7 +7239,7 @@ AtomNum,"The molecule contains 23 carbon atoms, 4 oxygen atoms, and 5 nitrogen a BondNum,"Please generate a molecule consisting 15 single bonds, 1 double bond, 7 rotatable bonds, and 18 aromatic bonds.",CC(NC(=O)C1CCCCC1c1ccc(OCc2ccccn2)cc1)c1ccccc1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 ketone group, and 2 amide groups.",CCC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(OCC(C)C)cc1)C(=O)CO2 AddComponent,Modify the molecule C[NH2+]C(CCc1[nH+]ccn1C)Cn1cnc2ccccc21 by adding a amine.,C[NH2+]C(CCc1[nH+]ccn1C)Cn1cnc2ccc(N)cc21 -SubComponent,Substitute a O=C(NNC(=O)c1cccn(Cc2ccc(F)cc2)c1=O)c1ccc(F)c(F)c1 in the molecule halo with a nitrile.,N#Cc1ccc(Cn2cccc(C(=O)NNC(=O)c3ccc(F)c(F)c3)c2=O)cc1 +SubComponent,Substitute a halo in the molecule with a nitrile.,N#Cc1ccc(Cn2cccc(C(=O)NNC(=O)c3ccc(F)c(F)c3)c2=O)cc1 DelComponent,Please remove a benzene ring from the molecule C[NH2+]C(C(=O)Nc1ccc(NC(=O)C[NH+]2CCOCC2)cc1)c1cnn(C)c1.,C[NH2+]C(C(=O)NNC(=O)C[NH+]1CCOCC1)c1cnn(C)c1 LogP,Optimize the molecule CCC[NH2+]C1CCc2cc(-c3cncc(F)c3)ccc21 to have a higher LogP value.,CC(=O)c1cncc(-c2ccc3c(c2)CCC3[NH2+]CCC)c1 MR,Modify the molecule O=C(C=Cc1ccc(I)o1)N1CCN(C(=O)C2CCCO2)CC1 to have a lower MR value.,O=C(C1CCCO1)N1CCC(Cc2ccc(I)o2)C1 @@ -7257,8 +7257,8 @@ AtomNum,"There is a molecule with 16 carbon atoms, 1 oxygen atom, and 2 nitrogen BondNum,"Please generate a molecule with 8 single bonds, 3 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",O=C1[N-]C(=O)C(=CC(c2ccccc2)c2ccccc2)S1 FunctionalGroup,Please generate a molecule consisting and 2 ketone groups.,CCc1cccc(C2C(=O)c3ccccc3C2=O)n1 AddComponent,Please add a benzene ring to the molecule CCCCCCCCCCC1CC(C2=NN(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2)=NO1.,CC(CCCCCCCCC1CC(C2=NN(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2)=NO1)c1ccccc1 -SubComponent,Modify the molecule hydroxyl by substituting a O=S1(=O)CCCC(Cc2nc(CO)co2)C1 with a halo.,O=S1(=O)CCCC(Cc2nc(CF)co2)C1 -DelComponent,Remove a Cc1ncc(-c2c(C)c(C[NH2+]C3CCC(F)C3)nn2-c2ncccc2Cl)cc1F from the molecule halo.,Cc1ccc(-c2c(C)c(C[NH2+]C3CCC(F)C3)nn2-c2ncccc2Cl)cn1 +SubComponent,Modify the molecule O=S1(=O)CCCC(Cc2nc(CO)co2)C1 by substituting a hydroxyl with a halo.,O=S1(=O)CCCC(Cc2nc(CF)co2)C1 +DelComponent,Remove a halo from the molecule Cc1ncc(-c2c(C)c(C[NH2+]C3CCC(F)C3)nn2-c2ncccc2Cl)cc1F.,Cc1ccc(-c2c(C)c(C[NH2+]C3CCC(F)C3)nn2-c2ncccc2Cl)cn1 LogP,Optimize the molecule Cc1[nH+]cc(C[NH2+]C2CCCN(O)C2=O)n1-c1ccccc1 to have a higher LogP value.,Cc1[nH+]cc(C[NH2+]OC2CC2)n1-c1ccccc1 MR,Please optimize the molecule C=C(N=C(C)N[NH2+]C(C)C(=C)C=CC(=CC)C(F)(F)F)C(=C)C([NH2+]C)C1CC1 to have a lower MR value.,C=C(N=C(C)[NH2+]C(C)C(=C)C=CC(=CC)C(F)(F)F)C(=C)C([NH2+]C)C1CC1 QED,Modify the molecule CC(NC(N)=S)C(C)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1 to have a lower QED value.,CC(NC(N)=S)C(C)C(=O)N1CCC(S)(c2ccc(Cl)cc2)C(C)(C)C1 @@ -7267,7 +7267,7 @@ BondNum,"Please generate a molecule consisting 3 single bonds, 3 rotatable bonds FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amide group, 1 amine group, and 1 halo group.",CCOC(=O)[NH+]=C(N)c1ccc(CNC(=O)C(OC)c2ccc(OC)cc2F)cc1 AddComponent,Modify the molecule C[NH+]1CCC(NC(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)CC1 by adding a carboxyl.,C[NH+]1CCC(NC(=O)NCC2(C[NH+]3CCOCC3)CCCC(C(=O)O)C2)CC1 SubComponent,Please substitute a nitrile in the molecule CCCC(C#N)(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 with a thiol.,CCCC(S)(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 -DelComponent,Modify the molecule halo by removing a CCc1nc2sc(C)nn2c1S(=O)(=O)Nc1ccccc1Cl.,CCc1nc2sc(C)nn2c1S(=O)(=O)Nc1ccccc1 +DelComponent,Modify the molecule CCc1nc2sc(C)nn2c1S(=O)(=O)Nc1ccccc1Cl by removing a halo.,CCc1nc2sc(C)nn2c1S(=O)(=O)Nc1ccccc1 LogP,Modify the molecule CCC(C)NC(=O)c1cc(Cl)ccc1NC(=O)C(NC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)NC(C)C)c2)CC1)C(C)C to have a lower LogP value.,CCC(C)NC(=O)c1cc(Cl)ccc1NC(=O)C(NC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)NC(C)C)c2)CC1O)C(C)C MR,Optimize the molecule Cc1ccc(C(=O)NC2CCCC2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2cc(NC(=O)c3ccccc3F)ccc2F)CC1 to have a higher MR value.,Cc1ccc(C(=O)NC2CCCC2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2cc(NC(=O)c3ccccc3C(=O)[OH])ccc2F)CC1 QED,Modify the molecule COCC(O)CN(C)c1cc(C#N)c2ccccc2n1 to have a lower QED value.,COCC(O)(CN(C)c1cc(C#N)c2ccccc2n1)c1ccccc1 @@ -7275,7 +7275,7 @@ AtomNum,"Please generate a molecule consisting 16 carbon atoms, 1 oxygen atom, 2 BondNum,"The molecule is composed of 12 single bonds, 2 rotatable bonds, and 5 aromatic bonds.",CC1CCc2c(cnn2C)C1[NH2+]C1CC1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 3 halo groups.",CCN(CC1CCCCO1)C(=O)NCc1cc(F)c(F)cc1F AddComponent,Modify the molecule CCCCCCCCCCOC(=O)C(CCCCCCCCC[NH3+])C(=O)[O-] by adding a benzene ring.,CCCCCCCCCCOC(=O)C(CCC(CCCCCC[NH3+])c1ccccc1)C(=O)[O-] -SubComponent,Please substitute a CC(=O)NCC(C)Oc1cc(F)ccc1Nc1ncnc2sc(Cl)c(C)c12 in the molecule halo with a carboxyl.,CC(=O)NCC(C)Oc1cc(C(=O)[OH])ccc1Nc1ncnc2sc(Cl)c(C)c12 +SubComponent,Please substitute a halo in the molecule CC(=O)NCC(C)Oc1cc(F)ccc1Nc1ncnc2sc(Cl)c(C)c12 with a carboxyl.,CC(=O)NCC(C)Oc1cc(C(=O)[OH])ccc1Nc1ncnc2sc(Cl)c(C)c12 DelComponent,Remove a benzene ring from the molecule [NH3+]CC(c1cccc(F)c1)N1CCC2(CC1)OCCO2.,[NH3+]CC(F)N1CCC2(CC1)OCCO2 LogP,Modify the molecule COc1ccc(C(C)=O)cc1CC(=O)N1CCN(c2nccs2)CC1 to have a higher LogP value.,COc1ccc(C(C)=O)cc1CC(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1 MR,Please optimize the molecule O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(F)cccc1C(F)(F)F to have a higher MR value.,O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1C(F)(F)F @@ -7293,8 +7293,8 @@ AtomNum,"The molecule has 14 carbon atoms, and 1 nitrogen atom.",CCCC([NH2+]C1CC BondNum,"Please generate a molecule composed of 16 single bonds, 3 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NC1CCCCCC1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 sulfide group, and 1 sulfone group.",CCc1ccc(S(=O)(=O)N(C)CCc2cc(OC)c(OC)c(OC)c2)s1 AddComponent,Modify the molecule CC(C)C1CC(Nc2ccc(F)c(Cl)c2)C1 by adding a benzene ring.,CC(C)C1CC(Nc2ccc(F)c(Cl)c2)C1c1ccccc1 -SubComponent,Please substitute a O=C(COC(=O)C=Cc1ccccc1Cl)NCCSc1ccccc1 in the molecule halo with a carboxyl.,O=C(COC(=O)C=Cc1ccccc1C(=O)[OH])NCCSc1ccccc1 -DelComponent,Remove a SC=CC[NH+]1CCCCC1 from the molecule thiol.,C=CC[NH+]1CCCCC1 +SubComponent,Please substitute a halo in the molecule O=C(COC(=O)C=Cc1ccccc1Cl)NCCSc1ccccc1 with a carboxyl.,O=C(COC(=O)C=Cc1ccccc1C(=O)[OH])NCCSc1ccccc1 +DelComponent,Remove a thiol from the molecule SC=CC[NH+]1CCCCC1.,C=CC[NH+]1CCCCC1 LogP,Please modify the molecule Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 to increase its LogP value.,Cc1ccccc1CS(=O)(=O)N1CCC(C23CC4CC(CC(C4)C2)C3)C1 MR,Modify the molecule Cc1cc(C)c(OCCSC(F)(F)F)c(S(=O)(=O)Cl)c1 to decrease its MR value.,Cc1cc(C)c(OCCSC(F)F)c(S(=O)(=O)Cl)c1 QED,Please modify the molecule CC(C)C(C[NH3+])C(=O)Cc1cccc(Br)c1 to decrease its QED value.,CC(C)(O)C(C[NH3+])C(=O)Cc1cccc(Br)c1 @@ -7302,7 +7302,7 @@ AtomNum,"The molecule contains 23 carbon atoms, 1 oxygen atom, 2 nitrogen atoms, BondNum,"The molecule is composed of 25 single bonds, 1 double bond, 1 triple bond, 14 rotatable bonds, and 12 aromatic bonds.",CCCC(C)OC(=O)CCc1ccc(C#N)c(OCC(O)C[NH+](C)C(C)CC2Cc3ccccc3C2)c1 FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 2 amide groups, 1 halo group, and 1 sulfoxide group.",Cc1ccc(NC(=O)CS(=O)C(C)C(=O)Nc2ccc(Cl)cc2)cc1 AddComponent,Modify the molecule Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(OCc2ccccc2)cc1 by adding a benzene ring.,Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(OCc2ccccc2)c(-c2ccccc2)c1 -SubComponent,Please substitute a NC(N)=[NH+]CCCC(NC(=O)C1(C(=O)NCc2ccccc2)CC1)B(O)O in the molecule hydroxyl with a aldehyde.,CC(=O)B(O)C(CCC[NH+]=C(N)N)NC(=O)C1(C(=O)NCc2ccccc2)CC1 +SubComponent,Please substitute a hydroxyl in the molecule NC(N)=[NH+]CCCC(NC(=O)C1(C(=O)NCc2ccccc2)CC1)B(O)O with a aldehyde.,CC(=O)B(O)C(CCC[NH+]=C(N)N)NC(=O)C1(C(=O)NCc2ccccc2)CC1 DelComponent,Modify the molecule O=S(=O)(c1ccc2c(c1)CCC2)N1CC(O)C(O)C1 by removing a hydroxyl.,O=S(=O)(c1ccc2c(c1)CCC2)N1CCC(O)C1 LogP,Modify the molecule O=C(NC1CCCCC1O)c1cc(Cc2ccc(-c3ccsc3)nc2)c2ccccc2n1 to have a higher LogP value.,CC(=O)C1CCCCC1NC(=O)c1cc(Cc2ccc(-c3ccsc3)nc2)c2ccccc2n1 MR,Please optimize the molecule CCC1C[NH+](Cc2ccc(OC)cc2OC)CC(=O)N1c1ccc(Cl)cc1 to have a higher MR value.,CCC1C[NH+](Cc2ccc(OC)cc2OCO)CC(=O)N1c1ccc(Cl)cc1 @@ -7311,8 +7311,8 @@ AtomNum,"There is a molecule with 21 carbon atoms, 2 oxygen atoms, and 3 nitroge BondNum,"Please generate a molecule composed of 13 single bonds, 1 double bond, 5 rotatable bonds, and 6 aromatic bonds.",COc1cccc(C(N)CS(=O)C2CCCCC2)c1 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 amide group, and 1 halo group.",Cc1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O AddComponent,Modify the molecule O=C([O-])CCN(C(=O)c1ccccc1OC(F)F)C1CC1 by adding a hydroxyl.,O=C([O-])CCN(C(=O)c1cc(O)ccc1OC(F)F)C1CC1 -SubComponent,Modify the molecule halo by substituting a CCN1c2ccccc2C(=O)C(C)(c2n[nH]c(C)n2)C1c1ccc(F)cc1 with a hydroxyl.,CCN1c2ccccc2C(=O)C(C)(c2n[nH]c(C)n2)C1c1ccc(O)cc1 -DelComponent,Modify the molecule amine by removing a Fc1ccccc1CNN1CCCCC1.,Fc1ccccc1CN1CCCCC1 +SubComponent,Modify the molecule CCN1c2ccccc2C(=O)C(C)(c2n[nH]c(C)n2)C1c1ccc(F)cc1 by substituting a halo with a hydroxyl.,CCN1c2ccccc2C(=O)C(C)(c2n[nH]c(C)n2)C1c1ccc(O)cc1 +DelComponent,Modify the molecule Fc1ccccc1CNN1CCCCC1 by removing a amine.,Fc1ccccc1CN1CCCCC1 LogP,Modify the molecule O=C(NCCS(=O)(=O)NCc1ccccc1)C1COc2ccccc2C1 to have a higher LogP value.,O=C(NCCS(=O)(=O)Cc1ccccc1)C1COc2ccccc2C1 MR,Please optimize the molecule Cc1ccc(C=CC(=O)c2ccccn2)c(C)c1 to have a lower MR value.,CCC=CC(=O)c1ccccn1 QED,Please optimize the molecule O=C(NC1CCCCC1)c1ccc(C#CCCO)cn1 to have a higher QED value.,CCC#Cc1ccc(C(=O)NC2CCCCC2)nc1 @@ -7320,8 +7320,8 @@ AtomNum,"Please generate a molecule with 17 carbon atoms, 3 oxygen atoms, and 4 BondNum,"Please generate a molecule with 13 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",Nc1cc(F)c(S(=O)(=O)N2CCC(CCO)C2)c(F)c1 FunctionalGroup,There is a molecule composed of and 1 ester group.,CCOC(=O)C1CN(C)c2ccc(C)cc2O1 AddComponent,Add a amine to the molecule O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccccn1.,NC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccn1 -SubComponent,Modify the molecule halo by substituting a CCCSc1nc(Br)c2nnn(C3CC(OCC)C4OC(C)(C)OC43)c2n1 with a hydroxyl.,CCCSc1nc(O)c2nnn(C3CC(OCC)C4OC(C)(C)OC43)c2n1 -DelComponent,Modify the molecule benzene ring by removing a Cc1cccc(Cn2nc(-c3cccc(Br)c3)c(Cl)c2-c2cccc(Br)c2)c1.,Cc1cccc(Cn2nc(-c3cccc(Br)c3)c(Cl)c2Br)c1 +SubComponent,Modify the molecule CCCSc1nc(Br)c2nnn(C3CC(OCC)C4OC(C)(C)OC43)c2n1 by substituting a halo with a hydroxyl.,CCCSc1nc(O)c2nnn(C3CC(OCC)C4OC(C)(C)OC43)c2n1 +DelComponent,Modify the molecule Cc1cccc(Cn2nc(-c3cccc(Br)c3)c(Cl)c2-c2cccc(Br)c2)c1 by removing a benzene ring.,Cc1cccc(Cn2nc(-c3cccc(Br)c3)c(Cl)c2Br)c1 LogP,Modify the molecule CCCCCCCCC(C)C(O)C(SC=S)=c1sc(=Cc2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c(=O)n1CC(=O)[O-] to increase its LogP value.,CCCCCCCCC(C)C(O)C(SC=S)=c1sc(=Cc2cc3c(cc2S)N(c2ccc(C=C(c4ccccc4)c4ccccc4)cc2)C2CCCC32)c(=O)n1CC(=O)[O-] MR,Optimize the molecule CCC1=C(c2ccc(C)cc2)C(CC)N(c2ccc(C)cc2)C=C1C to have a higher MR value.,CCC1=C(c2ccc(C)c(O)c2)C(CC)N(c2ccc(C)cc2)C=C1C QED,Please optimize the molecule O=C(NC1CCCC1)c1nc(C(=O)NCc2ccccn2)n2c1CCCC2 to have a lower QED value.,O=C(NC1CCC(O)C1)c1nc(C(=O)NCc2ccccn2)n2c1CCCC2 @@ -7329,7 +7329,7 @@ AtomNum,"The molecule has 13 carbon atoms, 1 oxygen atom, and 1 nitrogen atom.", BondNum,"The molecule has 3 single bonds, 1 double bond, 1 rotatable bond, and 10 aromatic bonds.",Cn1nc2ccccc2c1C(=O)Cl FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 2 halo groups.",CC(C)(CC(=O)[O-])CC(=O)Nc1cc(F)ccc1F AddComponent,Modify the molecule CCSCC([NH3+])Cc1ccc(Br)s1 by adding a hydroxyl.,[NH3+]C(CSCCO)Cc1ccc(Br)s1 -SubComponent,Please substitute a CC(C)(C)OC(=O)NC(CC(O)CC=CC(=O)c1ccccc1)c1ccccc1 in the molecule hydroxyl with a halo.,CC(C)(C)OC(=O)NC(CC(I)CC=CC(=O)c1ccccc1)c1ccccc1 +SubComponent,Please substitute a hydroxyl in the molecule CC(C)(C)OC(=O)NC(CC(O)CC=CC(=O)c1ccccc1)c1ccccc1 with a halo.,CC(C)(C)OC(=O)NC(CC(I)CC=CC(=O)c1ccccc1)c1ccccc1 DelComponent,Please remove a amine from the molecule CC(=O)c1cc(N)ccc1-c1ccccc1N.,CC(=O)c1cc(N)ccc1-c1ccccc1 LogP,Optimize the molecule C=COC(=O)C(C)(CC)CO to have a higher LogP value.,C=COC(=O)C(C)(CC)CC#N MR,Modify the molecule N#Cc1ncccc1NCC[NH2+]C1CC1 to have a lower MR value.,N#Cc1ncccc1CC[NH2+]C1CC1 @@ -7338,8 +7338,8 @@ AtomNum,"There is a molecule consisting of 11 carbon atoms, 2 oxygen atoms, 2 ni BondNum,"The molecule consists of 7 single bonds, 2 triple bonds, 4 rotatable bonds, and 6 aromatic bonds.",N#CCC(CC#N)Sc1ccc(Cl)cc1 FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 hydroxyl group, 2 amide groups, 1 amine group, and 1 nitrile group.",N#Cc1ccc(CONC(=O)c2ccccc2NCc2ccnc(NC(=O)CO)c2)cc1 AddComponent,Modify the molecule Nc1ccc2oc(C(=O)NCC3(CO)CCCC3)cc2c1 by adding a benzene ring.,Nc1ccc2oc(C(=O)NCC3(CO)CCCC3)cc2c1-c1ccccc1 -SubComponent,Modify the molecule nitrile by substituting a CC[N+](CC)(CC)CCCCCCCCCCOc1ccc(N=Nc2ccc(C#N)cc2)cc1 with a thiol.,CC[N+](CC)(CC)CCCCCCCCCCOc1ccc(N=Nc2ccc(S)cc2)cc1 -DelComponent,Remove a C[NH+]1CCC=C(c2[nH]ncc2C=Cc2cccc(F)c2)C1 from the molecule benzene ring.,C[NH+]1CCC=C(c2[nH]ncc2C=CF)C1 +SubComponent,Modify the molecule CC[N+](CC)(CC)CCCCCCCCCCOc1ccc(N=Nc2ccc(C#N)cc2)cc1 by substituting a nitrile with a thiol.,CC[N+](CC)(CC)CCCCCCCCCCOc1ccc(N=Nc2ccc(S)cc2)cc1 +DelComponent,Remove a benzene ring from the molecule C[NH+]1CCC=C(c2[nH]ncc2C=Cc2cccc(F)c2)C1.,C[NH+]1CCC=C(c2[nH]ncc2C=CF)C1 LogP,Please modify the molecule NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Br)n2-c2ccc(C3CCC3)c3ccccc23)c(Cl)c1 to decrease its LogP value.,NC1CCC1c1ccc(-n2c(Br)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c2ccccc12 MR,Modify the molecule C=CC(c1ccccc1)c1ccc(C(C)(C)C)cc1 to have a higher MR value.,C=CC(c1ccccc1)c1ccc(C(C)(C)C)c(O)c1 QED,Modify the molecule CC(=O)CC[NH+](CCNP)Cc1ccccc1 to decrease its QED value.,CC(=O)CC[NH+](C)CCNP @@ -7347,7 +7347,7 @@ AtomNum,"The molecule consists of 15 carbon atoms, 1 oxygen atom, 2 nitrogen ato BondNum,"There is a molecule composed of 25 single bonds, 4 double bonds, and 16 rotatable bonds.",COCC(=O)NCCOCCOCCNC(=O)CCCN1C(=O)CC(SC)C1=O FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 ester group.",[NH3+]C(C(=O)Oc1cc(=O)oc2cc(OCC(=O)[O-])ccc12)C(OCc1ccccc1)C(=O)[O-] AddComponent,Modify the molecule Cc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(C(=O)Nc3ccccc3)sc2n1 by adding a benzene ring.,Cc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(C(=O)Nc3cccc(-c4ccccc4)c3)sc2n1 -SubComponent,Modify the molecule halo by substituting a O=S(=O)(c1ccccc1F)N1CC[NH+](Cn2nc(-c3ccccc3Cl)oc2=S)CC1 with a carboxyl.,O=C([OH])c1ccccc1S(=O)(=O)N1CC[NH+](Cn2nc(-c3ccccc3Cl)oc2=S)CC1 +SubComponent,Modify the molecule O=S(=O)(c1ccccc1F)N1CC[NH+](Cn2nc(-c3ccccc3Cl)oc2=S)CC1 by substituting a halo with a carboxyl.,O=C([OH])c1ccccc1S(=O)(=O)N1CC[NH+](Cn2nc(-c3ccccc3Cl)oc2=S)CC1 DelComponent,Modify the molecule CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2OCC)n(C)c(=O)n3C)CC1 by removing a benzene ring.,CCOC(=O)Nc1cc2c(cc1N1CCC(C(=O)OCC)CC1)n(C)c(=O)n2C LogP,Please optimize the molecule CCOCCN(C)c1cc(C)c(C#N)c2nc3ccccc3n12 to have a higher LogP value.,CCOCCN(C)c1cc(C)c(I)c2nc3ccccc3n12 MR,Modify the molecule C#CC(O)C1CN(c2ccc(N3CCN(c4nc5c(cc4F)c(=O)c(OC(=O)CC)cn5-c4ccc(F)cc4F)CC3)c(F)c2)C(=O)O1 to have a higher MR value.,C#CC(C(=O)[OH])C1CN(c2ccc(N3CCN(c4nc5c(cc4F)c(=O)c(OC(=O)CC)cn5-c4ccc(F)cc4F)CC3)c(F)c2)C(=O)O1 @@ -7374,7 +7374,7 @@ AtomNum,"Please generate a molecule composed of 18 carbon atoms, and 3 nitrogen BondNum,"The molecule contains 19 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",CC(=O)NCC1CN(c2ccc(C3CCCOC[NH2+]3)c(F)c2)C(=O)O1 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 amide group, and 1 nitrile group.",N#CCCN(C(=S)NC(=O)c1ccccc1)c1ccccc1 AddComponent,Add a benzene ring to the molecule Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1.,Cc1cc(C)c(-c2ccccc2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 -SubComponent,Modify the molecule hydroxyl by substituting a CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])C(C)O)C(=O)NC(CS)C(=O)[O-] with a carboxyl.,CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])C(C)C(=O)[OH])C(=O)NC(CS)C(=O)[O-] +SubComponent,Modify the molecule CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])C(C)O)C(=O)NC(CS)C(=O)[O-] by substituting a hydroxyl with a carboxyl.,CSCCC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])C(C)C(=O)[OH])C(=O)NC(CS)C(=O)[O-] DelComponent,Remove a amide from the molecule NC(=O)C1CCc2cc(Cl)ccc2N1.,Clc1ccc2c(c1)CCN2 LogP,Please modify the molecule CC(C)(C)c1cn2c([nH+]1)NCCC2c1cccc(F)c1 to decrease its LogP value.,CC(C)(C)c1cn2c([nH+]1)NCCC2c1cccc(O)c1 MR,Modify the molecule C[NH+]=C(NCc1ccc(Oc2cccnc2)c(F)c1)NCC(C)(C)SC to increase its MR value.,C[NH+]=C(NCc1ccc(Oc2cccnc2)c(S)c1)NCC(C)(C)SC @@ -7401,8 +7401,8 @@ AtomNum,"There is a molecule consisting of 20 carbon atoms, 2 oxygen atoms, 3 ni BondNum,"Please generate a molecule with 25 single bonds, 3 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",CC(C)(C)OC(=O)N1CC[NH+](C2CCC(COc3ccc(S(C)(=O)=O)c(Cl)c3)CC2)CC1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 hydroxyl group, 1 amine group, and 1 nitrile group.",Cc1cc(O)c(C(C)(C)C)cc1C(N)C#N AddComponent,Modify the molecule O=C([O-])CC1CCCN(c2cc(F)cc([N+](=O)[O-])c2)C1 by adding a carboxyl.,O=C([O-])CC1CCCN(c2cc([N+](=O)[O-])cc(F)c2C(=O)O)C1 -SubComponent,Substitute a CC(C)(C)c1c(C(=O)[O-])nnn1Cc1cncc(F)c1 in the molecule halo with a thiol.,CC(C)(C)c1c(C(=O)[O-])nnn1Cc1cncc(S)c1 -DelComponent,Modify the molecule halo by removing a CC[NH+]1CCC(COc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)OC(C)(C)C)c4)n3)cc2)CC1.,CC[NH+]1CCC(COc2ccc(Nc3nccc(Nc4cccc(NC(=O)OC(C)(C)C)c4)n3)cc2)CC1 +SubComponent,Substitute a halo in the molecule with a thiol.,CC(C)(C)c1c(C(=O)[O-])nnn1Cc1cncc(S)c1 +DelComponent,Modify the molecule CC[NH+]1CCC(COc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)OC(C)(C)C)c4)n3)cc2)CC1 by removing a halo.,CC[NH+]1CCC(COc2ccc(Nc3nccc(Nc4cccc(NC(=O)OC(C)(C)C)c4)n3)cc2)CC1 LogP,Modify the molecule C#CC(C)Nc1nc(Cl)ncc1Br to have a higher LogP value.,C#CC(C)c1nc(Cl)ncc1Br MR,Modify the molecule CC(OC(=O)c1cccnc1Sc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1 to decrease its MR value.,CC(OC(=O)c1cccnc1S)C(=O)Nc1cccc(S(N)(=O)=O)c1 QED,Modify the molecule Nc1cc2c(cc1COCC1CCCCC1)OCCO2 to have a lower QED value.,Nc1cc2c(cc1COCC1CCCCC1O)OCCO2 @@ -7411,7 +7411,7 @@ BondNum,"Please generate a molecule consisting 14 single bonds, 3 double bonds, FunctionalGroup,"The molecule contains 1 benzene ring group, and 2 amide groups.",COC1(CCC(N)=O)CCCN(C(=O)c2ccc(N3CCCC3)cc2)C1 AddComponent,Add a benzene ring to the molecule Cc1cccc2c(=O)n(CC(=O)N3CC(=O)NC4CCCCC43)cnc12.,Cc1ccc(-c2ccccc2)c2c(=O)n(CC(=O)N3CC(=O)NC4CCCCC43)cnc12 SubComponent,Please substitute a halo in the molecule Cn1cc(CNc2cnn(CC(F)F)c2)c(C2CCCCC2)n1 with a carboxyl.,Cn1cc(CNc2cnn(CC(F)C(=O)[OH])c2)c(C2CCCCC2)n1 -DelComponent,Remove a CCCCCOC1(F)C(F)(F)C(F)(F)C1(F)F from the molecule halo.,CCCCCOC1C(F)(F)C(F)(F)C1(F)F +DelComponent,Remove a halo from the molecule CCCCCOC1(F)C(F)(F)C(F)(F)C1(F)F.,CCCCCOC1C(F)(F)C(F)(F)C1(F)F LogP,Modify the molecule CCOCC(=O)NC1C2CC3CC(C2)CC1C3 to increase its LogP value.,CCOCC(=O)NC1C2CC3CC1CC(S)(C3)C2 MR,Modify the molecule CC[NH+](Cc1ccc([N+](=O)[O-])c(F)c1)C1CC1 to increase its MR value.,CC[NH+](Cc1ccc([N+](=O)[O-])cc1)C1CC1 QED,Please modify the molecule COc1cccc(S(=O)(=O)c2sc(CN(C)C(=O)[O-])cc2-c2ccccc2F)c1 to decrease its QED value.,COc1cccc(S(=O)(=O)c2sc(CN(C)C(=O)[O-])cc2-c2ccccc2S)c1 @@ -7420,7 +7420,7 @@ BondNum,"Please generate a molecule composed of 28 single bonds, 1 double bond, FunctionalGroup,"Please generate a molecule composed of 1 ester group, and 1 amide group.",CCOC(=O)CN(C(=O)CCc1ccco1)C(C)C AddComponent,Add a benzene ring to the molecule CC(NC(=O)NC1CCOC1c1cnn(C)c1)C(=O)N1CCCCC1C.,CC(NC(=O)NC1CCOC1c1cnn(C)c1)C(=O)N1CCCCC1Cc1ccccc1 SubComponent,Please substitute a hydroxyl in the molecule O=C([O-])C(CCO)CCCCCCCCCCCCCCCC[NH+](CCO)CCO with a carboxyl.,O=C([OH])CCC(CCCCCCCCCCCCCCCC[NH+](CCO)CCO)C(=O)[O-] -DelComponent,Modify the molecule benzene ring by removing a O=C(Nc1ccccc1SCc1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1.,NC(=O)N1CCC(C(=O)Nc2ccccc2SCc2ccccc2)CC1 +DelComponent,Modify the molecule O=C(Nc1ccccc1SCc1ccccc1)C1CCN(C(=O)Nc2ccccc2)CC1 by removing a benzene ring.,NC(=O)N1CCC(C(=O)Nc2ccccc2SCc2ccccc2)CC1 LogP,Modify the molecule COc1ccc(CNc2cn[nH]c(=O)c2Br)cc1OCCN1CC[NH+](Cc2ccc(Cl)cc2)CC1 to have a lower LogP value.,COc1ccc(CNc2cn[nH]c(=O)c2O)cc1OCCN1CC[NH+](Cc2ccc(Cl)cc2)CC1 MR,Modify the molecule COc1ccc(NC(=O)C2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1 to have a lower MR value.,COc1ccc(C2CCC(C(=O)N3CCc4ccccc4C3)C2)cc1 QED,Please optimize the molecule CCC(C)C(NC(=O)N(C)Cc1csc(COC)n1)C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1 to have a lower QED value.,CCC(C)C(NC(=O)N(C)Cc1csc(COC)n1)C(=O)NC(Cc1ccccc1)C(CN(CC(C)C)S(=O)(=O)c1ccc(CN=O)cc1)C(=O)[OH] @@ -7428,8 +7428,8 @@ AtomNum,"Please generate a molecule with 21 carbon atoms, 1 oxygen atom, 2 nitro BondNum,"There is a molecule composed of 20 single bonds, 1 double bond, 6 rotatable bonds, and 10 aromatic bonds.",Cc1ccc2nc(NC(=O)CCOC3CC4CCC3O4)n(C3CCC3)c2n1 FunctionalGroup,"There is a molecule consisting of 2 thioether groups, and 2 sulfide groups.",CCCCP(CCCC)(CCCC)=C1SC2C3CCC(C3)C2S1 AddComponent,Add a carboxyl to the molecule Nc1cccc(CC(=O)c2cnccn2)c1.,Nc1cc(CC(=O)c2cnccn2)ccc1C(=O)O -SubComponent,Modify the molecule halo by substituting a CC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2csc(-c3cnn(C)c3)n2)c1 with a aldehyde.,CC(=O)c1ccc(C(=O)NC(C)C)cc1NC(=O)c1csc(-c2cnn(C)c2)n1 -DelComponent,Modify the molecule amine by removing a CSCCCCCCNc1nc(NN)nc(OC(C)C)n1.,CSCCCCCCNc1nc(N)nc(OC(C)C)n1 +SubComponent,Modify the molecule CC(C)NC(=O)c1ccc(Cl)c(NC(=O)c2csc(-c3cnn(C)c3)n2)c1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(C(=O)NC(C)C)cc1NC(=O)c1csc(-c2cnn(C)c2)n1 +DelComponent,Modify the molecule CSCCCCCCNc1nc(NN)nc(OC(C)C)n1 by removing a amine.,CSCCCCCCNc1nc(N)nc(OC(C)C)n1 LogP,Please optimize the molecule Cc1cc(NC(=O)C2([NH3+])CCCC2)cnc1Cl to have a higher LogP value.,Cc1cc(NC(=O)C2([NH3+])CCC(c3ccccc3)C2)cnc1Cl MR,Please modify the molecule CCc1cc(C#CC[NH3+])ccc1NC(=O)c1ccoc1Cl to increase its MR value.,CCc1cc(C#CC[NH3+])c(C(=O)O)cc1NC(=O)c1ccoc1Cl QED,Modify the molecule CCOC(=O)c1ccc(NC(=O)NCCOc2ccccc2OC)cc1 to have a lower QED value.,CCOC(=O)c1ccc(NC(=O)NCCOOC)cc1 @@ -7437,8 +7437,8 @@ AtomNum,"There is a molecule with 13 carbon atoms, 1 oxygen atom, and 3 nitrogen BondNum,"The molecule has 18 single bonds, 2 double bonds, and 8 rotatable bonds.",C[N+](C)(C)C1CCN(OOSCCCS(=O)(=O)[O-])CC1 FunctionalGroup,The molecule consists of and 1 benzene ring group.,CC(C)(C)CC(C)([NH2+]Cc1ccccc1)C(=O)[O-] AddComponent,Add a benzene ring to the molecule CC[NH+](CC)CC(C)n1c(=S)[nH]c2cc(F)ccc21.,CC[NH+](CC)CC(C)n1c(=S)[nH]c2c(-c3ccccc3)c(F)ccc21 -SubComponent,Please substitute a COC1OC(=O)C2(Br)N=NCC12 in the molecule halo with a carboxyl.,COC1OC(=O)C2(C(=O)[OH])N=NCC12 -DelComponent,Please remove a CCCNc1nnc(Cn2ccn(CC)c2=O)s1 from the molecule amine.,CCCc1nnc(Cn2ccn(CC)c2=O)s1 +SubComponent,Please substitute a halo in the molecule COC1OC(=O)C2(Br)N=NCC12 with a carboxyl.,COC1OC(=O)C2(C(=O)[OH])N=NCC12 +DelComponent,Please remove a amine from the molecule CCCNc1nnc(Cn2ccn(CC)c2=O)s1.,CCCc1nnc(Cn2ccn(CC)c2=O)s1 LogP,Please modify the molecule CCCCOC1C(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)OC2(COS(=O)(=O)c3ccc(C)cc3)COC2C1OCCCC to decrease its LogP value.,CCCCOC1C(C(Cl)c2ccc(OCC)cc2)OC2(COS(=O)(=O)c3ccc(C)cc3)COC2C1OCCCC MR,Modify the molecule COCCNC(=O)N1C(C)(C)CC([NH3+])CC1(C)C to increase its MR value.,COCCNC(=O)N1C(C)(C)CC([NH3+])CC1(C)Cc1ccccc1 QED,Modify the molecule COc1ccc(NC(=O)C(C#N)=Cc2ccc(OCc3ccccc3C#N)c(Cl)c2)cc1 to increase its QED value.,COc1ccc(C(C#N)c2ccc(OCc3ccccc3C#N)c(Cl)c2)cc1 @@ -7446,7 +7446,7 @@ AtomNum,"The molecule is composed of 9 carbon atoms, 2 oxygen atoms, and 2 nitro BondNum,"Please generate a molecule consisting 14 single bonds, 1 double bond, and 3 rotatable bonds.",CCC(C)(C)N(C)C(=O)C1C[NH2+]CCO1 FunctionalGroup,"The molecule is composed of 3 benzene ring groups, 2 hydroxyl groups, 2 ketone groups, and 1 nitrile group.",COC1=C(C)C(=O)C2=C(C1=O)C(O)(CO)C1(C#N)C3C(CN21)N3C(c1ccccc1)(c1ccccc1)c1ccccc1 AddComponent,Add a carboxyl to the molecule Cc1cn(CC2CSc3ccccc32)c(C)c1C.,Cc1cn(CC2CSc3ccccc32)c(CC(=O)O)c1C -SubComponent,Modify the molecule halo by substituting a CN(c1ccc(F)cc1)c1nnc(C2CCCCC2)n1C with a nitrile.,CN(c1ccc(C#N)cc1)c1nnc(C2CCCCC2)n1C +SubComponent,Modify the molecule CN(c1ccc(F)cc1)c1nnc(C2CCCCC2)n1C by substituting a halo with a nitrile.,CN(c1ccc(C#N)cc1)c1nnc(C2CCCCC2)n1C DelComponent,Please remove a halo from the molecule CN(CC(=O)NC1CC1)c1ccc(C[NH2+]C2CC2)cc1F.,CN(CC(=O)NC1CC1)c1ccc(C[NH2+]C2CC2)cc1 LogP,Please modify the molecule Cc1ccc(C(=O)Nc2ccc(NC(=O)C(NC(=O)C3CC[NH+](C(C)C(=O)Nc4cccc(C(=O)Nc5c(F)cccc5F)c4C)CC3)C(C)C)cc2C)cc1 to decrease its LogP value.,Cc1ccc(C(=O)Nc2ccc(NC(=O)C(NC(=O)C3CC[NH+](C(C)C(=O)Nc4ccc-c4(C)-c4c(F)cccc4F)CC3)C(C)C)cc2C)cc1 MR,Modify the molecule CC(C)(C)OC(=O)n1cc(-c2cnc3[nH]c(=O)oc3c2)c2ccc(F)cc21 to increase its MR value.,CC(C)(C)OC(=O)n1cc(-c2cnc3[nH]c(=O)oc3c2)c2ccccc21 @@ -7465,7 +7465,7 @@ BondNum,"The molecule consists of 12 single bonds, 3 double bonds, 5 rotatable b FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 halo group, 1 thioether group, and 1 sulfide group.",O=c1c2ccccc2nc(SCc2cc(F)cc3c2OCOC3)n1CCCc1ccccc1 AddComponent,Add a hydroxyl to the molecule Cc1cc(C=O)c(C)n1CCOC(C)C.,Cc1c(O)c(C=O)c(C)n1CCOC(C)C SubComponent,Substitute a halo in the molecule Cc1ccc(Sc2cc(Br)c(F)cc2N)cc1 with a carboxyl.,Cc1ccc(Sc2cc(C(=O)[OH])c(F)cc2N)cc1 -DelComponent,Modify the molecule benzene ring by removing a Cc1ccccc1C([NH3+])CCS(C)(=O)=O.,CC([NH3+])CCS(C)(=O)=O +DelComponent,Modify the molecule Cc1ccccc1C([NH3+])CCS(C)(=O)=O by removing a benzene ring.,CC([NH3+])CCS(C)(=O)=O LogP,Optimize the molecule CC1CCC(C(=O)N(c2cc(F)c(Oc3ncccc3C(F)(F)F)cc2C(=O)[O-])C2CCC(C)CC2)CC1 to have a lower LogP value.,CC1CCC(C(=O)N(c2cc(C(=O)[OH])c(Oc3ncccc3C(F)(F)F)cc2C(=O)[O-])C2CCC(C)CC2)CC1 MR,Please optimize the molecule Cc1nc(C(=O)C(=N)CC(=O)[O-])c(=O)c2ccc(Oc3ccc(Br)cc3)[nH]c1-2 to have a lower MR value.,Cc1nc(C(=O)C(=N)CC(=O)[O-])c(=O)c2ccc(OBr)[nH]c1-2 QED,Optimize the molecule COC(=O)CSc1ccc(NC(=O)c2ccc(F)cc2)cc1 to have a lower QED value.,COC(=O)CSc1ccc(NC(=O)c2ccc(F)c(-c3ccccc3)c2)cc1 @@ -7482,8 +7482,8 @@ AtomNum,There is a molecule with 28 carbon atoms.,CCCCCCc1ccc2ccc3c(ccc4c5ccccc5 BondNum,"There is a molecule composed of 15 single bonds, 1 double bond, 9 rotatable bonds, and 12 aromatic bonds.",CCOCCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC1 FunctionalGroup,There is a molecule composed of and 1 halo group.,COc1cc2c(Cl)ncnc2cc1OCCOCC[NH+]1CCN(C)CC1 AddComponent,Add a benzene ring to the molecule CC(C)CCNC(=O)Cn1ccc2cc(C(=O)[O-])ccc21.,CC(C)CCNC(=O)Cn1ccc2cc(C(=O)[O-])cc(-c3ccccc3)c21 -SubComponent,Modify the molecule hydroxyl by substituting a CCCCCCCCOCC(O)C[NH2+]C(C)CC[NH+](C)C with a aldehyde.,CC(=O)C(C[NH2+]C(C)CC[NH+](C)C)COCCCCCCCC -DelComponent,Please remove a C=CCn1c(SCCc2ccccn2)nnc1-c1cccc(C)c1 from the molecule benzene ring.,C=CCn1c(C)nnc1SCCc1ccccn1 +SubComponent,Modify the molecule CCCCCCCCOCC(O)C[NH2+]C(C)CC[NH+](C)C by substituting a hydroxyl with a aldehyde.,CC(=O)C(C[NH2+]C(C)CC[NH+](C)C)COCCCCCCCC +DelComponent,Please remove a benzene ring from the molecule C=CCn1c(SCCc2ccccn2)nnc1-c1cccc(C)c1.,C=CCn1c(C)nnc1SCCc1ccccn1 LogP,Please optimize the molecule COCCCC(Cc1cc(F)cc(Br)c1)NN to have a lower LogP value.,COCCCC(Cc1cc(Br)cc(C(=O)[OH])c1)NN MR,Modify the molecule CCC(C)NC(=O)Nc1cnc2c(cnn2C(C)C)c1 to have a higher MR value.,CC(CCS)NC(=O)Nc1cnc2c(cnn2C(C)C)c1 QED,Please optimize the molecule CC[NH+](Cc1cc(C(=O)OCCCCCCl)cc(Br)c1N)C1CCCCC1 to have a higher QED value.,CC[NH+](Cc1cc(Br)cc(C(=O)OCCCCCCl)c1)C1CCCCC1 @@ -7500,7 +7500,7 @@ AtomNum,"Please generate a molecule composed of 17 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule composed of 8 single bonds, 5 rotatable bonds, and 6 aromatic bonds.",CCCCCCc1ccc(N)c(Cl)c1 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amide group, 1 amine group, and 1 halo group.",Cc1cc(C)c(NC(=O)c2cc(Cl)ccc2C)cc1N AddComponent,Add a aldehyde to the molecule CCCCP(CCCC)(CCCC)=NP(Cl)Cl.,CCCCP(CCCC)(CCCCCC=O)=NP(Cl)Cl -SubComponent,Please substitute a CC[NH+](CCC[NH+](C)C)C1Cc2ccc(OC)cc2C1O in the molecule hydroxyl with a nitrile.,CC[NH+](CCC[NH+](C)C)C1Cc2ccc(OC)cc2C1C#N +SubComponent,Please substitute a hydroxyl in the molecule CC[NH+](CCC[NH+](C)C)C1Cc2ccc(OC)cc2C1O with a nitrile.,CC[NH+](CCC[NH+](C)C)C1Cc2ccc(OC)cc2C1C#N DelComponent,Please remove a amine from the molecule CC[NH+]1CCc2c(cc(N)c(=O)n2CC(C)C)C1.,CC[NH+]1CCc2c(ccc(=O)n2CC(C)C)C1 LogP,Modify the molecule CC#CCn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(CCNS(C)(=O)=O)c(=O)n2C to increase its LogP value.,CC#CCn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(CCS(C)(=O)=O)c(=O)n2C MR,Optimize the molecule S=[P+](Cc1ccccc1Cl)c1ccc(Cl)cc1 to have a higher MR value.,S=[P+](Cc1ccccc1S)c1ccc(Cl)cc1 @@ -7509,7 +7509,7 @@ AtomNum,"There is a molecule composed of 18 carbon atoms, 4 oxygen atoms, 2 nitr BondNum,"There is a molecule with 14 single bonds, 2 double bonds, 7 rotatable bonds, and 26 aromatic bonds.",CCn1c(=O)c2nc(C3CCCC3)n(Cc3ccccc3)c2n2nc(COC(=O)c3cccnc3)nc12 FunctionalGroup,"The molecule contains 1 ketone group, 1 amide group, 1 halo group, and 1 sulfone group.",CN(c1cc2c(cc1Br)C(=O)C(=O)N2)C1CCS(=O)(=O)C1 AddComponent,Please add a thiol to the molecule CCC[NH2+]C(c1ccc(C)c(C)c1)C1CCC(CC)C1.,CCC[NH2+]C(S)(c1ccc(C)c(C)c1)C1CCC(CC)C1 -SubComponent,Substitute a O=C([O-])CCNc1cc(Cl)cc(C[NH+]2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c1 in the molecule halo with a aldehyde.,CC(=O)c1cc(C[NH+]2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cc(NCCC(=O)[O-])c1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cc(C[NH+]2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cc(NCCC(=O)[O-])c1 DelComponent,Remove a benzene ring from the molecule COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4C(=O)c3ccccc3)CC2)cc1OC.,COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4C=O)CC2)cc1OC LogP,Please modify the molecule COC(=O)C1CCC(C(C)NC(=O)c2ccc(F)c3ccn(Cc4ccc(Cl)cc4)c23)CC1 to decrease its LogP value.,COC(=O)C1CCC(C(C)NC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)CC1 MR,Modify the molecule Cc1ccc(CC2CCCN2C(=O)c2ccc3ccccc3n2)cc1 to have a lower MR value.,Cc1ccc(CC23ccc4ccccc4n2CCC3)cc1 @@ -7527,8 +7527,8 @@ AtomNum,"The molecule has 16 carbon atoms, 4 oxygen atoms, 5 nitrogen atoms, 2 s BondNum,"Please generate a molecule composed of 11 single bonds, 2 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",CN(CCc1ccncc1)C(=O)C(C)(C)C(N)=[NH+]O FunctionalGroup,"Please generate a molecule consisting 1 amide group, and 6 halo groups.",CCCc1cc(NC(=O)C(C(F)(F)F)C(F)(F)F)n[nH]1 AddComponent,Add a benzene ring to the molecule CCCCCCCCCCC(C)CC1=NCCO1.,CCCCCCCC(CCC(C)CC1=NCCO1)c1ccccc1 -SubComponent,Substitute a COc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1Cl in the molecule halo with a hydroxyl.,COc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1O -DelComponent,Remove a O=C([O-])CCNC(=O)NCC1(c2cccc(Br)c2)CCOCC1 from the molecule halo.,O=C([O-])CCNC(=O)NCC1(c2ccccc2)CCOCC1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,COc1ccc(S(=O)(=O)N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1O +DelComponent,Remove a halo from the molecule O=C([O-])CCNC(=O)NCC1(c2cccc(Br)c2)CCOCC1.,O=C([O-])CCNC(=O)NCC1(c2ccccc2)CCOCC1 LogP,Modify the molecule CCOP(=O)(Cc1cnc(C)c(O)c1CO)OCC to increase its LogP value.,CCOP(=O)(Cc1cnc(C)cc1CO)OCC MR,Please optimize the molecule CS(=O)(=O)NC1CCOC2(CC[NH+](Cc3cccs3)C2)C1 to have a higher MR value.,CS(=O)(=O)NC1CCOC2(CC[NH+](C(O)c3cccs3)C2)C1 QED,Optimize the molecule COc1ccc(C(CNC(=O)c2cc(Cl)ccc2F)[NH+]2CCCCC2)cc1 to have a higher QED value.,COc1ccc(C(CNC(=O)c2cc(C#N)ccc2F)[NH+]2CCCCC2)cc1 @@ -7546,7 +7546,7 @@ BondNum,"There is a molecule with 13 single bonds, 3 double bonds, 5 rotatable b FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 ester group, 1 amide group, and 1 sulfide group.",CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2C(=O)OC)C1 AddComponent,Add a hydroxyl to the molecule CCNC(=O)c1ccc(Oc2ccc(CO)cc2)c(N)c1.,CCNC(=O)c1ccc(Oc2ccc(C(O)O)cc2)c(N)c1 SubComponent,Modify the molecule O=C([O-])c1ccc(CCCc2c(CCNS(=O)(=O)c3ccccc3OCc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3cccc(Cl)c23)cc1 by substituting a halo with a carboxyl.,O=C([O-])c1ccc(CCCc2c(CCNS(=O)(=O)c3ccccc3OCc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3cccc(C(=O)[OH])c23)cc1 -DelComponent,Modify the molecule amine by removing a CN(CCC(F)(F)F)c1ncccc1C(N)=[NH+]O.,CN(CCC(F)(F)F)c1ncccc1C(N)O +DelComponent,Modify the molecule CN(CCC(F)(F)F)c1ncccc1C(N)=[NH+]O by removing a amine.,CN(CCC(F)(F)F)c1ncccc1C(N)O LogP,Optimize the molecule C[NH2+]Cc1cc(C[NH+](C)C(C)c2ccc(Cl)cc2)c(C)o1 to have a higher LogP value.,C[NH2+]Cc1cc(C[NH+](C)C(C)c2ccc(Cl)c(-c3ccccc3)c2)c(C)o1 MR,Modify the molecule OC1(Cc2nccs2)CCCCC1 to increase its MR value.,O=CCC1CCC(O)(Cc2nccs2)CC1 QED,Please modify the molecule C=CCC1CCC(=O)C1C(N)=O to decrease its QED value.,C=CCC1CCC1=O @@ -7555,7 +7555,7 @@ BondNum,"Please generate a molecule with 17 single bonds, 3 double bonds, 8 rota FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amide group, 1 amine group, and 2 sulfide groups.",C=CCN1C(=O)C(=C(C)c2ccc(OC)cc2)SC1=[NH+]c1nc(-c2ccccc2)cs1 AddComponent,Add a hydroxyl to the molecule CN1CCS(=O)(=O)C(C2(NC(=O)NC3CCCCCCCCCC(C(=O)C(=O)NC4CC4)NC(=O)C4C5C(CN4C3=O)C5(C)C)CCCCC2)C1.,CN1CCS(=O)(=O)C(C2(NC(=O)NC3CCC(O)CCCCCCC(C(=O)C(=O)NC4CC4)NC(=O)C4C5C(CN4C3=O)C5(C)C)CCCCC2)C1 SubComponent,Please substitute a hydroxyl in the molecule Cc1cc2c(SC(C)C(C)O)nccn2n1 with a carboxyl.,Cc1cc2c(SC(C)C(C)C(=O)[OH])nccn2n1 -DelComponent,Modify the molecule benzene ring by removing a Cc1cc(O)ccc1NC(=O)c1ccc2c(c1)CCC2.,CN(O)C(=O)c1ccc2c(c1)CCC2 +DelComponent,Modify the molecule Cc1cc(O)ccc1NC(=O)c1ccc2c(c1)CCC2 by removing a benzene ring.,CN(O)C(=O)c1ccc2c(c1)CCC2 LogP,Please optimize the molecule COCCN(Cc1nc2cc(Cl)ccc2o1)C(=O)C(C)Oc1ccccc1 to have a lower LogP value.,COCCN(Cc1nc2cc(S)ccc2o1)C(=O)C(C)Oc1ccccc1 MR,Modify the molecule Nc1ccc(Oc2c(Cl)cc(Cc3cc(Cl)c(Oc4ccc(N)cc4)c(Cl)c3)cc2Cl)cc1 to have a higher MR value.,Nc1ccc(Oc2c(Cl)cc(Cc3cc(Cl)c(Oc4ccc(N)cc4)c(NO)c3)cc2Cl)cc1 QED,Please optimize the molecule CNC(=S)NCC1CN(c2ccc(N3CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)nc2)C(=O)O1 to have a lower QED value.,CNC(=S)NCC1CN(c2ccc(N3CC[NH+](Cc4ccc(C(F)(F)F)c(O)c4)CC3)nc2)C(=O)O1 @@ -7563,7 +7563,7 @@ AtomNum,"The molecule consists of 12 carbon atoms, 2 sulfur atoms, and 6 fluorin BondNum,"Please generate a molecule composed of 11 single bonds, 3 rotatable bonds, and 18 aromatic bonds.",Cc1cc(C)c(-c2cccc(-c3c(C)cc(C)cc3C)c2P(C)C)c(C)c1 FunctionalGroup,Please generate a molecule with and 1 ketone group.,CC1=CC(=O)c2c(N3CCOCC3)cc(N3CCOCC3)c3nc(C)nc1c23 AddComponent,Modify the molecule CC1CCCNC1C[NH2+]Cc1cc(Br)cs1 by adding a hydroxyl.,OCC1CCCNC1C[NH2+]Cc1cc(Br)cs1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(C(F)F)nn1CC(=O)N1CCC(c2nc(=O)cc(-c3cccnc3)[nH]2)C1 with a aldehyde.,CC(=O)C(F)c1cc(C)n(CC(=O)N2CCC(c3nc(=O)cc(-c4cccnc4)[nH]3)C2)n1 +SubComponent,Modify the molecule Cc1cc(C(F)F)nn1CC(=O)N1CCC(c2nc(=O)cc(-c3cccnc3)[nH]2)C1 by substituting a halo with a aldehyde.,CC(=O)C(F)c1cc(C)n(CC(=O)N2CCC(c3nc(=O)cc(-c4cccnc4)[nH]3)C2)n1 DelComponent,Remove a benzene ring from the molecule c1ccc(C2CSCC(c3ccccc3)CC(c3ccccc3)CSCC(c3ccccc3)C2)cc1.,c1ccc(C2CCCSCC(c3ccccc3)CC(c3ccccc3)CSC2)cc1 LogP,Please optimize the molecule Cc1cccc(C)c1CSC(C)C(C)O to have a lower LogP value.,CC(C)SC(C)C(C)O MR,Please modify the molecule O=C(NCCCCc1ccc(Cl)s1)C1(CO)CC1 to increase its MR value.,CC(=O)CC1(C(=O)NCCCCc2ccc(Cl)s2)CC1 @@ -7572,7 +7572,7 @@ AtomNum,"The molecule consists of 16 carbon atoms, 4 oxygen atoms, 3 nitrogen at BondNum,"The molecule is composed of 18 single bonds, 2 double bonds, 1 triple bond, 9 rotatable bonds, and 18 aromatic bonds.",CC(C)CCOc1cccc(C2C(C#N)=C([NH3+])Oc3cc(OC(=O)COc4ccccc4)ccc32)c1 FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 amide group, and 4 halo groups.",CCc1cc(Br)ccc1NC(=O)c1cc(F)c(Cl)cc1F AddComponent,Please add a carboxyl to the molecule CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)CCN3C(C)=O)cc1.,CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)C(C(=O)O)CN3C(C)=O)cc1 -SubComponent,Please substitute a CC1C(C(O)(c2ccccc2)c2ccccc2)[NH+]1Cc1ccccc1 in the molecule hydroxyl with a aldehyde.,CC(=O)C(c1ccccc1)(c1ccccc1)C1C(C)[NH+]1Cc1ccccc1 +SubComponent,Please substitute a hydroxyl in the molecule CC1C(C(O)(c2ccccc2)c2ccccc2)[NH+]1Cc1ccccc1 with a aldehyde.,CC(=O)C(c1ccccc1)(c1ccccc1)C1C(C)[NH+]1Cc1ccccc1 DelComponent,Remove a benzene ring from the molecule Cc1cc(NC(=O)Cn2cnc3c(C)cccc3c2=O)n(-c2ccc(F)cc2)n1.,Cc1cc(NC(=O)Cn2cnc3c(C)cccc3c2=O)n(F)n1 LogP,Optimize the molecule CCCCn1nnnc1CSc1nnnn1Cc1cccs1 to have a lower LogP value.,CCCCn1nnnc1CSc1nnnn1Cc1sccc1O MR,Modify the molecule CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)nnc1C1CCCC1 to increase its MR value.,CCn1c(SCC(=O)Nc2sc3c(c2Br)CCCCCC3)nnc1C1CCCC1 @@ -7582,7 +7582,7 @@ BondNum,"Please generate a molecule with 14 single bonds, 2 double bonds, 6 rota FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 sulfide group.",c1csc(-c2ccc(C[NH+]3CCOCC3)cc2)c1 AddComponent,Add a hydroxyl to the molecule COC(C1COC(C)(C)O1)C1OC(C)(C)OC1C.,COC(C1OC(C)(C)OC1C)C1OC(C)(C)OC1O SubComponent,Modify the molecule COc1ccc(F)c(OC)c1CN[O-] by substituting a halo with a thiol.,COc1ccc(S)c(OC)c1CN[O-] -DelComponent,Modify the molecule halo by removing a FC(F)(F)C1(C(F)(F)F)C2CC(C3C4C=CC(C4)C32)C1(F)F.,FC(F)C1(C(F)(F)F)C2CC(C3C4C=CC(C4)C32)C1(F)F +DelComponent,Modify the molecule FC(F)(F)C1(C(F)(F)F)C2CC(C3C4C=CC(C4)C32)C1(F)F by removing a halo.,FC(F)C1(C(F)(F)F)C2CC(C3C4C=CC(C4)C32)C1(F)F LogP,Modify the molecule CCCC=Cc1cc(C)c(O)c(F)c1 to have a lower LogP value.,Cc1cc(C=CCC(C)S)cc(F)c1O MR,Modify the molecule COC(=O)CCCCCNC(=O)COc1ccc(S(=O)(=O)n2c(S(=O)Cc3ncc(C)c(OC)c3C)nc3cc(OC)ccc32)cc1 to have a lower MR value.,COC(=O)CCCCCOc1ccc(S(=O)(=O)n2c(S(=O)Cc3ncc(C)c(OC)c3C)nc3cc(OC)ccc32)cc1 QED,Modify the molecule CC(C)C1(O)CN(C(=O)Cc2ccccc2Cl)C1 to have a lower QED value.,CC(C)C1(F)CN(C(=O)Cc2ccccc2Cl)C1 @@ -7599,7 +7599,7 @@ AtomNum,"Please generate a molecule consisting 10 carbon atoms, 2 oxygen atoms, BondNum,"The molecule is composed of 7 single bonds, 2 double bonds, 5 rotatable bonds, and 12 aromatic bonds.",CN(CCc1ccccc1)S(=O)(=O)c1cncc(Br)c1 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 hydroxyl group, and 1 amide group.",Cc1ccccc1OCC(=O)Nc1cc(C(=O)[O-])ccc1O AddComponent,Modify the molecule CCOC(=O)N1CCC(NC(N)=NCC(CC)(CC)[NH2+]C(C)c2ccccc2)CC1 by adding a carboxyl.,CCOC(=O)N1CCC(NC(N)=NCC(CC)([NH2+]C(C)c2ccccc2)C(C)C(=O)O)CC1 -SubComponent,Please substitute a O=S(=O)(c1csc(CCl)c1)N(CC(F)(F)F)C1CC1 in the molecule halo with a hydroxyl.,O=S(=O)(c1csc(CO)c1)N(CC(F)(F)F)C1CC1 +SubComponent,Please substitute a halo in the molecule O=S(=O)(c1csc(CCl)c1)N(CC(F)(F)F)C1CC1 with a hydroxyl.,O=S(=O)(c1csc(CO)c1)N(CC(F)(F)F)C1CC1 DelComponent,Remove a benzene ring from the molecule N#Cc1ccc(Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)c([N+](=O)[O-])c1.,N#CN(c1ccc2c(c1)CCN2C(=O)c1cccnc1)[N+](=O)[O-] LogP,Please optimize the molecule CCOC(=O)c1ccn(-c2ccc(NC(=O)N3CC[NH+](CCCOCC(F)(F)F)CC3)cc2)n1 to have a lower LogP value.,CCOC(=O)c1ccn(-c2ccc(NC(=O)N3CC[NH+](CCCOCC(F)F)CC3)cc2)n1 MR,Please optimize the molecule Nc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])cc(OS(=O)(=O)c3ccccc3)c12 to have a lower MR value.,O=S(=O)([O-])c1ccc(N=Nc2cccc3c(OS(=O)(=O)c4ccccc4)cc(S(=O)(=O)[O-])cc23)c(S(=O)(=O)[O-])c1 @@ -7608,7 +7608,7 @@ AtomNum,"Please generate a molecule with 15 carbon atoms, 1 oxygen atom, 1 nitro BondNum,"There is a molecule composed of 13 single bonds, 4 double bonds, 8 rotatable bonds, and 6 aromatic bonds.",CSCCC(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)[O-] FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 ester group, and 1 sulfone group.",COC(=O)C=Cc1cccc(S(=O)(=O)N2CC[NH+](CCc3ccc(N(C)C)cc3)CC2)c1 AddComponent,Modify the molecule COc1cc(C(=O)NCC(C[NH3+])c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1CC1(F)F by adding a benzene ring.,COc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C([NH3+])c2ccccc2)ccc1OCC1CC1(F)F -SubComponent,Substitute a O=S(=O)(NCC(Sc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1)C1CC1 in the molecule halo with a thiol.,O=S(=O)(NCC(Sc1ccc2c(cnn2-c2ccc(S)cc2)c1)c1ccccc1)C1CC1 +SubComponent,Substitute a halo in the molecule with a thiol.,O=S(=O)(NCC(Sc1ccc2c(cnn2-c2ccc(S)cc2)c1)c1ccccc1)C1CC1 DelComponent,Please remove a aldehyde from the molecule CC1CC(C)(C)CC(C=O)C1=O.,CC1CC(C)(C)CC1=O LogP,Please optimize the molecule CC1(C)CC(=O)C2(Cc3c(ccc4ccccc34)N(Cc3ccc(-c4ccccc4)cc3)C2)C(=O)C1 to have a lower LogP value.,CC1(C)CC(=O)C2(Cc3c(ccc4ccccc34)N(Cc3ccccc3)C2)C(=O)C1 MR,Please optimize the molecule CN(C)c1ccc(Nc2ccc(C(=O)N3CCCC3)cn2)cc1 to have a lower MR value.,CN(C)Nc1ccc(C(=O)N2CCCC2)cn1 @@ -7617,8 +7617,8 @@ AtomNum,"There is a molecule composed of 12 carbon atoms, and 1 nitrogen atom.", BondNum,"Please generate a molecule with 11 single bonds, 3 double bonds, 7 rotatable bonds, and 6 aromatic bonds.",CC[NH2+]CCNS(=O)(=O)c1ccc(C(=O)OC)c(C)c1 FunctionalGroup,"Please generate a molecule composed of 1 ketone group, 1 amide group, 1 amine group, and 1 sulfide group.",CC(=O)c1sc(N2CCOC(C)C2)c(C(N)=O)c1N AddComponent,Please add a aldehyde to the molecule CCCCCCCCCCCCOc1cc(N=Nc2ccc(C(=O)[O-])cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.,CCCCCCCCCCCCOc1cc(N=Nc2ccc(C(=O)[O-])cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCC(C)CC=O -SubComponent,Please substitute a CC[NH+]1CCCCC1c1cn2c(n1)CCC(CO)C2 in the molecule hydroxyl with a aldehyde.,CC(=O)CC1CCc2nc(C3CCCC[NH+]3CC)cn2C1 -DelComponent,Modify the molecule hydroxyl by removing a CCOC(=O)c1ccn2c(C)cc(CO)nc12.,CCOC(=O)c1ccn2c(C)cc(C)nc12 +SubComponent,Please substitute a hydroxyl in the molecule CC[NH+]1CCCCC1c1cn2c(n1)CCC(CO)C2 with a aldehyde.,CC(=O)CC1CCc2nc(C3CCCC[NH+]3CC)cn2C1 +DelComponent,Modify the molecule CCOC(=O)c1ccn2c(C)cc(CO)nc12 by removing a hydroxyl.,CCOC(=O)c1ccn2c(C)cc(C)nc12 LogP,Modify the molecule c1ccc(-c2ccccc2-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5ccc6c7c(ccc(c8ccc-3c2c48)c75)-c2cc3c(-c4ccccc4-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc2-6)cc1 to decrease its LogP value.,c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccccc3)c3cc4c(cc23)-c2ccc3c5ccc6c7c(ccc(c8ccc-4c2c83)c75)-c2c-6c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1 MR,Please optimize the molecule CCCOc1c(Br)cc(C(=O)OCC(=O)NCc2cccs2)cc1OC to have a lower MR value.,CCCOc1ccc(C(=O)OCC(=O)NCc2cccs2)cc1OC QED,Please modify the molecule CCC[NH2+]C(c1ccc(C)c(F)c1)c1cn[nH]n1 to decrease its QED value.,CCC[NH2+]C(c1ccc(C)cc1)c1cn[nH]n1 @@ -7627,7 +7627,7 @@ BondNum,"The molecule has 18 single bonds, 1 double bond, 2 triple bonds, 2 rota FunctionalGroup,"The molecule contains 2 benzene ring groups, and 3 amide groups.",CC(C)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)NCCCn1ccnc1 AddComponent,Add a hydroxyl to the molecule CC(C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)n1cncn1.,CC(C(=O)NC1CCN(C(=O)OC(C)(C)CO)CC1)n1cncn1 SubComponent,Substitute a hydroxyl in the molecule Nc1cc(Cl)ccc1C(O)c1cccnc1N with a halo.,Nc1cc(Cl)ccc1C(Br)c1cccnc1N -DelComponent,Please remove a CC(=O)NC1CC(c2nc(-c3ccccn3)no2)[NH+](C)C1 from the molecule amide.,C[NH+]1CCCC1c1nc(-c2ccccn2)no1 +DelComponent,Please remove a amide from the molecule CC(=O)NC1CC(c2nc(-c3ccccn3)no2)[NH+](C)C1.,C[NH+]1CCCC1c1nc(-c2ccccn2)no1 LogP,Optimize the molecule CC([NH3+])CCc1ccc(OCc2cccc(Cl)c2F)cc1 to have a lower LogP value.,CC([NH3+])CCc1ccc(OCc2cccc(O)c2F)cc1 MR,Optimize the molecule CN1c2ccccc2Sc2ccc(C#N)cc21 to have a lower MR value.,CN1c2ccccc2Sc2ccccc21 QED,Please modify the molecule C[NH+](CC(=O)Cc1ccccc1)C1CCCCCC1 to decrease its QED value.,CC(=O)C[NH+](C)C1CCCCCC1 @@ -7635,8 +7635,8 @@ AtomNum,"There is a molecule with 29 carbon atoms, and 5 oxygen atoms.",CC(C)CCC BondNum,"The molecule contains 13 single bonds, 2 double bonds, 5 rotatable bonds, and 17 aromatic bonds.",CCNC(=O)Nc1cc2c(-c3ccnc(F)c3C)ccc(CNC(=O)OC)c2cn1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 ester group, and 1 amide group.",Cc1ccc(CCC(=O)NCCOC(=O)CC2CCCC2)cc1 AddComponent,Add a hydroxyl to the molecule COC(=O)c1cnc(N(C)Cc2scnc2C)s1.,COC(=O)c1cnc(N(C)Cc2sc(O)nc2C)s1 -SubComponent,Modify the molecule halo by substituting a CCN(CC)c1nc(Cl)nc(NCc2nc3ccccc3[nH]2)n1 with a hydroxyl.,CCN(CC)c1nc(O)nc(NCc2nc3ccccc3[nH]2)n1 -DelComponent,Remove a C=C1C[NH+]2CCC1C(=O)C2Nc1ccccc1 from the molecule amine.,C=C1C[NH+]2CCC1C(=O)C2c1ccccc1 +SubComponent,Modify the molecule CCN(CC)c1nc(Cl)nc(NCc2nc3ccccc3[nH]2)n1 by substituting a halo with a hydroxyl.,CCN(CC)c1nc(O)nc(NCc2nc3ccccc3[nH]2)n1 +DelComponent,Remove a amine from the molecule C=C1C[NH+]2CCC1C(=O)C2Nc1ccccc1.,C=C1C[NH+]2CCC1C(=O)C2c1ccccc1 LogP,Optimize the molecule CC1CC[NH+](C2CCCC(C)(C)C2O)CC1C to have a higher LogP value.,CC1CC[NH+](C2CCCC(C)(C)C2)CC1C MR,Please optimize the molecule Cc1cc(Cl)ccc1Nc1ccnc(N(C)c2ccccc2)n1 to have a lower MR value.,Cc1cc(C#N)ccc1Nc1ccnc(N(C)c2ccccc2)n1 QED,Modify the molecule N#Cc1cc2c(nc1Sc1cccc(O)c1)CCC2 to have a lower QED value.,N#Cc1cccc(Sc2nc3c(cc2C#N)CCC3)c1 @@ -7644,7 +7644,7 @@ AtomNum,"The molecule contains 20 carbon atoms, 3 oxygen atoms, 4 nitrogen atoms BondNum,"There is a molecule consisting of 12 single bonds, 1 double bond, 9 rotatable bonds, and 23 aromatic bonds.",COc1cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)ccc1OCc1ccc(Cl)cc1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 hydroxyl group, 2 amine groups, 1 halo group, and 1 sulfone group.",NC(=[NH+]O)c1ccc(OC2CCS(=O)(=O)C2)c(F)c1 AddComponent,Please add a benzene ring to the molecule O=C(Cc1ccc2cc[nH]c2c1)NCCOCCO.,O=C(Cc1cc(-c2ccccc2)c2cc[nH]c2c1)NCCOCCO -SubComponent,Substitute a CN(Cc1cccc(C#N)c1)C(=O)c1ccc(CN2C(=O)CNC2=O)cc1 in the molecule nitrile with a aldehyde.,CC(=O)c1cccc(CN(C)C(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c1 +SubComponent,Substitute a nitrile in the molecule with a aldehyde.,CC(=O)c1cccc(CN(C)C(=O)c2ccc(CN3C(=O)CNC3=O)cc2)c1 DelComponent,Please remove a benzene ring from the molecule C[NH2+]CCc1ccc(COc2cncc(Br)c2)cc1.,C[NH2+]CCCOc1cncc(Br)c1 LogP,Please modify the molecule O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(C(=O)C[N+](=O)[O-])c(Cl)c1 to decrease its LogP value.,O=C(Cc1ccc(Cl)c(Cl)c1)N(Cl)C(=O)C[N+](=O)[O-] MR,Modify the molecule Clc1ncnc2cc(OCC[NH+]3CCCC3)cc(N3CCOCC3)c12 to have a lower MR value.,c1ncc2c(N3CCOCC3)cc(OCC[NH+]3CCCC3)cc2n1 @@ -7662,8 +7662,8 @@ AtomNum,"There is a molecule with 22 carbon atoms, 3 oxygen atoms, 3 nitrogen at BondNum,"Please generate a molecule with 8 single bonds, 1 double bond, 5 rotatable bonds, and 10 aromatic bonds.",C[NH+](CC(=O)c1cc(Cl)sc1Cl)Cc1ccoc1 FunctionalGroup,"The molecule is composed of 1 ester group, and 1 nitrile group.",C=CC(=CC(=C)C#N)[NH+]1CCCC(CC(=O)OC(C)(C)C)CC1 AddComponent,Please add a benzene ring to the molecule FCCOc1ccnc(C=Nc2ccccc2)c1.,FCCOc1cc(C=Nc2ccccc2)ncc1-c1ccccc1 -SubComponent,Modify the molecule nitro by substituting a O=Cc1cc(N2CCc3ccccc32)ccc1[N+](=O)[O-] with a thiol.,O=Cc1cc(N2CCc3ccccc32)ccc1[SH]=O -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(Oc2ccc(CC(C)[NH3+])cn2)cc1.,COOc1ccc(CC(C)[NH3+])cn1 +SubComponent,Modify the molecule O=Cc1cc(N2CCc3ccccc32)ccc1[N+](=O)[O-] by substituting a nitro with a thiol.,O=Cc1cc(N2CCc3ccccc32)ccc1[SH]=O +DelComponent,Modify the molecule COc1ccc(Oc2ccc(CC(C)[NH3+])cn2)cc1 by removing a benzene ring.,COOc1ccc(CC(C)[NH3+])cn1 LogP,Please modify the molecule CC(C(=O)N1CCC1C(=O)Sc1ccccn1)N(C)C(=O)C(O)Cc1ccc(O)c(O)c1 to increase its LogP value.,CC(C(=O)N1CCC1C(=O)Sc1ccccn1)N(C)C(=O)C(Cl)Cc1ccc(O)c(O)c1 MR,Optimize the molecule C#CC([NH2+]CC)c1ccccc1Br to have a lower MR value.,C#CC([NH2+]CC)c1ccccc1C(=O)[OH] QED,Modify the molecule S=c1[nH]nc(NCc2cc(Br)cs2)s1 to have a lower QED value.,N#Cc1csc(CNc2n[nH]c(=S)s2)c1 @@ -7672,7 +7672,7 @@ BondNum,"The molecule contains 11 single bonds, 6 rotatable bonds, and 6 aromati FunctionalGroup,The molecule contains and 1 amide group.,CC(C)C1CN(C(=O)c2ccc3[nH]ccc3c2)CCC[NH+]1CC1CC1 AddComponent,Modify the molecule O=[N+]([O-])c1ccc(C(O)C[NH+]2CCc3ccccc3C2)cc1 by adding a thiol.,O=[N+]([O-])c1ccc(C(O)C[NH+]2CCc3ccccc3C2)cc1S SubComponent,Modify the molecule O=[N+]([O-])c1ccc(CNc2cc(Cl)nc(-c3ccccc3)n2)cc1 by substituting a halo with a carboxyl.,O=C([OH])c1cc(NCc2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2)n1 -DelComponent,Please remove a CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2csc(-c3ccccc3)n2)ccc1C from the molecule benzene ring.,CCN(CC)S(=O)(=O)N(C)C(=O)Cc1csc(-c2ccccc2)n1 +DelComponent,Please remove a benzene ring from the molecule CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2csc(-c3ccccc3)n2)ccc1C.,CCN(CC)S(=O)(=O)N(C)C(=O)Cc1csc(-c2ccccc2)n1 LogP,Optimize the molecule O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(N=C=S)cc21 to have a higher LogP value.,O=C1OC2(c3ccccc3Oc3cc(O)ccc32)c2ccc(N=C=S)cc21 MR,Modify the molecule COC(=O)c1c(Cl)c(Cl)cc(Cl)c1OCC(=O)N(C1CCCC1)C1CC1 to have a lower MR value.,COC(=O)c1c(C#N)c(Cl)cc(Cl)c1OCC(=O)N(C1CCCC1)C1CC1 QED,Optimize the molecule CCCCC[NH2+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] to have a higher QED value.,CCCCC([NH2+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])c1ccccc1 @@ -7689,8 +7689,8 @@ AtomNum,"Please generate a molecule composed of 5 carbon atoms, 1 oxygen atom, 2 BondNum,"Please generate a molecule consisting 9 single bonds, 1 double bond, 7 rotatable bonds, and 12 aromatic bonds.",O=C(CC[NH2+]CCc1cccc(Cl)c1)Nc1ccccc1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 sulfone group.",CCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])cc1 AddComponent,Modify the molecule CCOC(=O)C1=Cc2cc(N3CCOCC3)ccc2OCC1 by adding a amine.,CC(N)OC(=O)C1=Cc2cc(N3CCOCC3)ccc2OCC1 -SubComponent,Modify the molecule hydroxyl by substituting a Nc1cc(Oc2ccccc2O)ccc1[N+](=O)[O-] with a nitro.,Nc1cc(Oc2ccccc2NO)ccc1[N+](=O)[O-] -DelComponent,Modify the molecule halo by removing a Cc1cc(OCCC(=O)Cl)ccc1C(C)C.,Cc1cc(OCCC=O)ccc1C(C)C +SubComponent,Modify the molecule Nc1cc(Oc2ccccc2O)ccc1[N+](=O)[O-] by substituting a hydroxyl with a nitro.,Nc1cc(Oc2ccccc2NO)ccc1[N+](=O)[O-] +DelComponent,Modify the molecule Cc1cc(OCCC(=O)Cl)ccc1C(C)C by removing a halo.,Cc1cc(OCCC=O)ccc1C(C)C LogP,Modify the molecule CC[NH2+]CCC[NH+](C)Cc1ccc(Cl)cc1 to have a lower LogP value.,CC[NH2+]CCC[NH+](C)Cc1ccc(O)cc1 MR,Modify the molecule COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 to have a higher MR value.,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)cc1S(=O)(=O)N1CCCCC1c1ccccc1 QED,Modify the molecule CCC1OC(=O)C(C)C(C2CC(C)(OC)CC(C)O2)C(C)CC(C)(O)CC(C)C[NH+](C)C(C)C(O)C1(C)O to have a lower QED value.,CCC1(O)OC(=O)C(C)C(C2CC(C)(OC)CC(C)O2)C(C)CC(C)(O)CC(C)C[NH+](C)C(C)C(O)C1(C)O @@ -7698,7 +7698,7 @@ AtomNum,"There is a molecule consisting of 19 carbon atoms, 6 oxygen atoms, 5 ni BondNum,"There is a molecule with 15 single bonds, 2 double bonds, 3 rotatable bonds, and 10 aromatic bonds.",NC(=O)c1ccc(N2CCCCC2)c2c(OC(=O)C(F)(F)F)c[nH]c12 FunctionalGroup,"There is a molecule with 2 benzene ring groups, and 3 amine groups.",CCc1ccc(NC(N)=[NH+]CC(C)c2nc(-c3ccccc3)no2)cc1 AddComponent,Please add a carboxyl to the molecule CC(CNS(=O)(=O)c1cc(CO)cc(F)c1F)[NH+](C)C.,CC(CNS(=O)(=O)c1cc(CO)cc(F)c1F)[NH+](C)CC(=O)O -SubComponent,Modify the molecule hydroxyl by substituting a CC(C)OCCC[NH2+]Cc1ccc(O)c(Cl)c1 with a thiol.,CC(C)OCCC[NH2+]Cc1ccc(S)c(Cl)c1 +SubComponent,Modify the molecule CC(C)OCCC[NH2+]Cc1ccc(O)c(Cl)c1 by substituting a hydroxyl with a thiol.,CC(C)OCCC[NH2+]Cc1ccc(S)c(Cl)c1 DelComponent,Remove a hydroxyl from the molecule CC([NH2+]C1c2ccccc2CC1O)c1ccc2[nH]c(=O)[nH]c2c1.,CC([NH2+]C1CCc2ccccc21)c1ccc2[nH]c(=O)[nH]c2c1 LogP,Please modify the molecule CCOC=Cc1cc(N)c(Cl)c(C(=O)OC)[nH+]1 to decrease its LogP value.,CCOC=Cc1cc(N)c(NO)c(C(=O)OC)[nH+]1 MR,Modify the molecule C[NH+](CC(=O)Nc1cc(C(C)(C)C)no1)CC(=O)Nc1ccccc1Br to have a lower MR value.,C[NH+](CC(=O)Nc1cc(C(C)(C)C)no1)CC(=O)Nc1ccccc1NO @@ -7708,7 +7708,7 @@ BondNum,"There is a molecule consisting of 9 single bonds, 6 rotatable bonds, an FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, and 3 halo groups.",COc1ccc2[nH]cc(C(=O)Nc3ccc(N4C5CCC4CC5)cc3C(F)(F)F)c(=O)c2c1 AddComponent,Please add a carboxyl to the molecule Cc1cc(C)cc(CC(C)CC[NH2+]CC(C)C)c1.,Cc1cc(C)cc(CC(C)(CC[NH2+]CC(C)C)C(=O)O)c1 SubComponent,Substitute a halo in the molecule Nc1ccc(NC2CCCC2)c(Br)c1 with a nitro.,Nc1ccc(NC2CCCC2)c(NO)c1 -DelComponent,Remove a COc1cc(F)c(C(=O)NC2CC[NH2+]CC2O)c(F)c1 from the molecule hydroxyl.,COc1cc(F)c(C(=O)NC2CC[NH2+]CC2)c(F)c1 +DelComponent,Remove a hydroxyl from the molecule COc1cc(F)c(C(=O)NC2CC[NH2+]CC2O)c(F)c1.,COc1cc(F)c(C(=O)NC2CC[NH2+]CC2)c(F)c1 LogP,Please modify the molecule O=C(Cc1ccccc1Cl)N1CCN(C(=O)C2CCOC2)CC1 to increase its LogP value.,O=C(Cc1ccccc1Cl)N1CCC(C2CCO2)C1 MR,Modify the molecule NC(=S)c1ccc(N2CCCC(CCO)C2)c(F)c1F to increase its MR value.,NC(=S)c1cc(N)c(N2CCCC(CCO)C2)c(F)c1F QED,Please optimize the molecule CCC(C)C1NC(=O)CN(C2CCCC2(C)C)C1=O to have a lower QED value.,CCC(C)(O)C1NC(=O)CN(C2CCCC2(C)C)C1=O @@ -7717,7 +7717,7 @@ BondNum,"The molecule consists of 7 single bonds, 2 double bonds, 6 rotatable bo FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 ketone group, and 1 halo group.",CC(C)Cc1noc(COc2ccc(C(=O)c3ccc(F)cc3)cc2)n1 AddComponent,Modify the molecule CCOC(=O)CCCn1c(O)c(Cc2ccc(-c3ccc(Cl)cc3)o2)sc1=S by adding a amine.,CCOC(=O)CCCn1c(O)c(Cc2ccc(-c3ccc(Cl)cc3N)o2)sc1=S SubComponent,Modify the molecule CC(C)Cn1ncnc1C[NH+](C)C1CCCCC1Br by substituting a halo with a hydroxyl.,CC(C)Cn1ncnc1C[NH+](C)C1CCCCC1O -DelComponent,Modify the molecule benzene ring by removing a Cc1ccc(-n2nc3c(c2NC(=O)Cc2cccc4ccccc24)CSC3)c(C)c1.,CCn1nc2c(c1NC(=O)Cc1cccc3ccccc13)CSC2 +DelComponent,Modify the molecule Cc1ccc(-n2nc3c(c2NC(=O)Cc2cccc4ccccc24)CSC3)c(C)c1 by removing a benzene ring.,CCn1nc2c(c1NC(=O)Cc1cccc3ccccc13)CSC2 LogP,Please modify the molecule CCC(C)(C)NC(=O)CC[NH2+]C to increase its LogP value.,CCC(C)(C)C[NH2+]C MR,Modify the molecule CCC(C)C(C)NCC(F)(F)C(F)F to have a higher MR value.,CCC(C)C(CC(=O)O)NCC(F)(F)C(F)F QED,Please modify the molecule Cc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)c(Cl)c1 to decrease its QED value.,Cc1cc(C)c(NC(=O)c2c(C)ccc(S(=O)(=O)N(C)C)c2O)c(Cl)c1 @@ -7725,8 +7725,8 @@ AtomNum,"There is a molecule composed of 19 carbon atoms, and 2 oxygen atoms.",O BondNum,"The molecule has 8 single bonds, 6 rotatable bonds, and 21 aromatic bonds.",Cc1oc(-c2ccsc2)nc1C[NH+](C)Cc1ccc(-n2cccn2)cc1 FunctionalGroup,Please generate a molecule consisting and 1 hydroxyl group.,CCc1cc2c(C[NH+]3CCCCC3C3OCCO3)cc(=O)oc2cc1O AddComponent,Please add a aldehyde to the molecule CCC[NH2+]CC(O)COc1cc(Br)cc([N+](=O)[O-])c1.,CCC[NH2+]CC(O)COc1cc(Br)cc([N+](=O)[O-])c1CC=O -SubComponent,Please substitute a CCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1O in the molecule hydroxyl with a thiol.,CCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(S)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1O -DelComponent,Modify the molecule benzene ring by removing a CC(Sc1cccc(NC(=O)C(=Cc2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc2ccccc2s1.,CC(Sc1cccc(NC(=O)C(=Cc2ccc(C(C)C)cc2)NC=O)c1)C(=O)Nc1nc2ccccc2s1 +SubComponent,Please substitute a hydroxyl in the molecule CCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1O with a thiol.,CCOc1cc(C2C(C(=O)c3cc4ccccc4o3)=C(S)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1O +DelComponent,Modify the molecule CC(Sc1cccc(NC(=O)C(=Cc2ccc(C(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc2ccccc2s1 by removing a benzene ring.,CC(Sc1cccc(NC(=O)C(=Cc2ccc(C(C)C)cc2)NC=O)c1)C(=O)Nc1nc2ccccc2s1 LogP,Please modify the molecule Cc1nn(CCO)cc1C[NH+]1CCCC(c2nnc(C[NH+](C)C)n2C)C1 to increase its LogP value.,Cc1nn(CCC(=O)[OH])cc1C[NH+]1CCCC(c2nnc(C[NH+](C)C)n2C)C1 MR,Please modify the molecule Cc1csc(C(C)Nc2cccc(F)n2)n1 to increase its MR value.,Cc1csc(C(C)Nc2cccc(NO)n2)n1 QED,Modify the molecule COC(=O)CCCCCCCCc1cnc(C=C(C)CC2OCC(CC3OC3C(C)C(C)O)C3OC(OC)OC23)o1 to decrease its QED value.,COC(=O)CCCCCCCCc1cnc(C=C(C)CC2OCC(CC3OC3(c3ccccc3)C(C)C(C)O)C3OC(OC)OC23)o1 @@ -7734,7 +7734,7 @@ AtomNum,"The molecule has 24 carbon atoms, 3 oxygen atoms, 5 nitrogen atoms, and BondNum,"The molecule contains 9 single bonds, 4 rotatable bonds, and 12 aromatic bonds.",CC[NH2+]C(c1ccc(F)c(Br)c1)c1cc(Br)ccc1C FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amide group, 1 thioether group, and 1 sulfide group.",O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NCCc1ccccc1 AddComponent,Add a benzene ring to the molecule Nc1cccc(C2CC[NH2+]CC2)n1.,Nc1nc(C2CC[NH2+]CC2)ccc1-c1ccccc1 -SubComponent,Please substitute a CCCCNC(=O)C(c1ccccc1O)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C in the molecule hydroxyl with a aldehyde.,CC(=O)c1ccccc1C(C(=O)NCCCC)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C +SubComponent,Please substitute a hydroxyl in the molecule CCCCNC(=O)C(c1ccccc1O)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C with a aldehyde.,CC(=O)c1ccccc1C(C(=O)NCCCC)N(C(=O)CNC(=O)OC(C)(C)C)C(C)(C)C DelComponent,Modify the molecule C=C(CCc1ccc(C2=C(CC)c3ccc(C(C)C)cc3CC(CC3CC3)=C2)nc1)C(CF)CF by removing a halo.,C=C(CCc1ccc(C2=C(CC)c3ccc(C(C)C)cc3CC(CC3CC3)=C2)nc1)C(C)CF LogP,Modify the molecule CSc1ccc(C[NH2+]CCN(C)C2CCCC2)cc1 to have a lower LogP value.,CSC[NH2+]CCN(C)C1CCCC1 MR,Please modify the molecule CCC(=O)NCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1 to increase its MR value.,CCC(=O)NCCCC(O)CC(=O)Nc1ccc(-c2ccccc2)cc1 @@ -7770,7 +7770,7 @@ AtomNum,"The molecule contains 19 carbon atoms, 2 oxygen atoms, 5 nitrogen atoms BondNum,"Please generate a molecule composed of 20 single bonds, 1 double bond, 12 rotatable bonds, and 24 aromatic bonds.",CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C=Nc3ccc4c(c3)Cc3ccccc3-4)cc21 FunctionalGroup,"The molecule has 2 amine groups, and 1 sulfone group.",CCCNCCS(=O)(=O)Nc1ccc(C)nc1 AddComponent,Add a carboxyl to the molecule CCCSc1nnc(NC(=O)c2c(C)noc2-c2ccc(Cl)cc2)s1.,CCC(Sc1nnc(NC(=O)c2c(C)noc2-c2ccc(Cl)cc2)s1)C(=O)O -SubComponent,Please substitute a CC(=O)OCc1nc2c([N+](=O)[O-])c(Br)ccc2n1C in the molecule halo with a carboxyl.,CC(=O)OCc1nc2c([N+](=O)[O-])c(C(=O)[OH])ccc2n1C +SubComponent,Please substitute a halo in the molecule CC(=O)OCc1nc2c([N+](=O)[O-])c(Br)ccc2n1C with a carboxyl.,CC(=O)OCc1nc2c([N+](=O)[O-])c(C(=O)[OH])ccc2n1C DelComponent,Please remove a benzene ring from the molecule C[NH2+]Cc1cnc(-c2ccccc2OC(F)(F)F)s1.,C[NH2+]Cc1cnc(OC(F)(F)F)s1 LogP,Modify the molecule Nc1cc(Cl)cc2ncn(CCO)c12 to have a lower LogP value.,Nc1cccc2ncn(CCO)c12 MR,Optimize the molecule CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C=C1SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O to have a higher MR value.,CCOc1ccc(C23CC4CC(C2)C(c2ccccc2)C(C4)C3)cc1C=C1SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O @@ -7788,7 +7788,7 @@ AtomNum,"There is a molecule composed of 15 carbon atoms, 4 oxygen atoms, and 1 BondNum,"The molecule consists of 9 single bonds, 5 rotatable bonds, and 6 aromatic bonds.",OCC(CO)(CO)Nc1ccc(Br)cn1 FunctionalGroup,"Please generate a molecule consisting 1 amide group, and 1 amine group.",NNC(=O)CC([NH3+])c1ccc2[nH]c(=O)[nH]c2c1 AddComponent,Please add a hydroxyl to the molecule CCOc1ccccc1OCC(=O)Nc1ccccc1N1CC[NH+](CC)CC1.,CCOc1ccccc1OCC(=O)Nc1ccccc1N1CC[NH+](CC)C(O)C1 -SubComponent,Please substitute a C[NH+](CCCCCO)Cc1ccc(-n2cccn2)cc1 in the molecule hydroxyl with a aldehyde.,CC(=O)CCCCC[NH+](C)Cc1ccc(-n2cccn2)cc1 +SubComponent,Please substitute a hydroxyl in the molecule C[NH+](CCCCCO)Cc1ccc(-n2cccn2)cc1 with a aldehyde.,CC(=O)CCCCC[NH+](C)Cc1ccc(-n2cccn2)cc1 DelComponent,Remove a benzene ring from the molecule C=CCc1cc(OC)c(Oc2ccccc2C)nn1.,C=CCc1cc(OC)c(OC)nn1 LogP,Please optimize the molecule CC1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1nc(-c2cccs2)nc2ccccc12 to have a higher LogP value.,CC1c2ccccc2N1C(=O)CN(C)c1nc(-c2cccs2)nc2ccccc12 MR,Modify the molecule O=C(CNS(=O)(=O)c1cccc(F)c1)N1CCCCC1C(F)(F)F to increase its MR value.,O=C(CNS(=O)(=O)c1ccccc1)N1CCCCC1C(F)(F)F @@ -7797,7 +7797,7 @@ AtomNum,"There is a molecule with 12 carbon atoms, 3 oxygen atoms, and 4 nitroge BondNum,"There is a molecule with 14 single bonds, 2 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",CC(=O)Oc1ccc(C(=O)N2CCCCC(c3ccc(F)cc3)C2)cc1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amine group, and 4 halo groups.",C=C(C)NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl AddComponent,Please add a hydroxyl to the molecule O=C(CC1CCOCC1)NCCc1ccon1.,O=C(CC1CCOCC1)NCCc1cc(O)on1 -SubComponent,Please substitute a Cc1ccc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)o2)cc1Cl in the molecule halo with a thiol.,Cc1ccc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)o2)cc1S +SubComponent,Please substitute a halo in the molecule Cc1ccc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)o2)cc1Cl with a thiol.,Cc1ccc(-c2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)o2)cc1S DelComponent,Remove a benzene ring from the molecule O=C(CS(=O)CCCc1ccccc1)c1ccc(Cl)cc1.,O=C(Cl)CS(=O)CCCc1ccccc1 LogP,Please optimize the molecule CCCC(=O)OC(C)c1ccc(Cl)cc1 to have a lower LogP value.,CCCC(=O)OC(C)c1ccccc1 MR,Optimize the molecule CC(=O)OCC(=O)C(CC(=O)[O-])NC(=O)CCCC(N)=O to have a lower MR value.,CC(=O)OCC(=O)C(CCC(N)=O)CC(=O)[O-] @@ -7806,8 +7806,8 @@ AtomNum,"The molecule has 32 carbon atoms, 4 oxygen atoms, 3 nitrogen atoms, and BondNum,"Please generate a molecule consisting 19 single bonds, 1 double bond, 6 rotatable bonds, and 12 aromatic bonds.",CCNC(=[NH+]CCc1ccc(O)c(OC)c1)N1CCN(c2cc(F)ccc2F)CC1 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 ester group, 1 nitro group, and 1 halo group.",COC(=O)CCCCCCCCCCCOCC(COP(=O)(OCCc1ccc([N+](=O)[O-])cc1)Oc1ccccc1Cl)OC AddComponent,Modify the molecule CC1CCCN1C(=O)c1nc(C(=O)NCC2(O)COC2)sc1-c1cnc(NC2CCCC2)cc1C(F)F by adding a hydroxyl.,O=C(NCC1(O)COC1)c1nc(C(=O)N2CCCC2CO)c(-c2cnc(NC3CCCC3)cc2C(F)F)s1 -SubComponent,Substitute a Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2cccc(-c3ccc(C4OC(C[NH+](C)Cc5ccccc5)CC(c5ccc(CO)cc5)O4)cc3)c2)cc1 in the molecule hydroxyl with a nitro.,Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2cccc(-c3ccc(C4OC(C[NH+](C)Cc5ccccc5)CC(c5ccc(CNO)cc5)O4)cc3)c2)cc1 -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(C)cc1C[NH+]1CCC2[NH2+]CCC2C1.,COCC[NH+]1CCC2[NH2+]CCC2C1 +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCc2cccc(-c3ccc(C4OC(C[NH+](C)Cc5ccccc5)CC(c5ccc(CNO)cc5)O4)cc3)c2)cc1 +DelComponent,Modify the molecule COc1ccc(C)cc1C[NH+]1CCC2[NH2+]CCC2C1 by removing a benzene ring.,COCC[NH+]1CCC2[NH2+]CCC2C1 LogP,Modify the molecule CC1OCCC1(O)CNC(=O)C1=COCCO1 to increase its LogP value.,CC1OCCC1(O)C(NC(=O)C1=COCCO1)c1ccccc1 MR,Optimize the molecule Cc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)no1 to have a lower MR value.,Cc1cc(C(=O)N2CCC3C4CC5CC(C4)C3C5CC2)no1 QED,Modify the molecule Clc1ccc(-n2nc(-c3cc(Cl)ccc3Cl)c3c2NCC3)c(Cl)c1 to increase its QED value.,Oc1ccc(-n2nc(-c3cc(Cl)ccc3Cl)c3c2NCC3)c(Cl)c1 @@ -7816,7 +7816,7 @@ BondNum,"Please generate a molecule composed of 17 single bonds, 3 double bonds, FunctionalGroup,"The molecule contains 2 benzene ring groups, 4 amide groups, and 2 halo groups.",CCCNC(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(C)c(F)c3)C(C)C)CC2)ccc1Cl AddComponent,Modify the molecule CCc1ccccc1OC(C)(C)CCC(=O)[O-] by adding a hydroxyl.,CCc1cc(O)ccc1OC(C)(C)CCC(=O)[O-] SubComponent,Modify the molecule Cc1cncc2c1c(Nc1ccc(Cl)c(C(F)(F)F)c1)nc1cc(C(=O)[O-])ccc12 by substituting a halo with a nitro.,Cc1cncc2c1c(Nc1ccc(NO)c(C(F)(F)F)c1)nc1cc(C(=O)[O-])ccc12 -DelComponent,Modify the molecule benzene ring by removing a C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1.,C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C(=O)OC(C)(C)C)c1ccc(CC)cc1 +DelComponent,Modify the molecule C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1 by removing a benzene ring.,C#CN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C(=O)OC(C)(C)C)c1ccc(CC)cc1 LogP,Optimize the molecule O=C([O-])C=Cc1ccc(O)c(OO)c1 to have a higher LogP value.,O=C([O-])C=Cc1cc(OO)c(O)c(-c2ccccc2)c1 MR,Modify the molecule COc1cc(C[NH2+]CC2CCSCC2)ccc1C#N to have a higher MR value.,CC(=O)c1ccc(C[NH2+]CC2CCSCC2)cc1OC QED,Please optimize the molecule COc1ccc(NC(=O)C(Sc2cccc(NC(=O)C(=Cc3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)c2ccccc2)cc1Cl to have a lower QED value.,COc1ccc(NC(=O)C(Sc2cccc(NC(=O)C(=Cc3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)c2ccccc2)cc1O @@ -7843,7 +7843,7 @@ BondNum,"The molecule contains 13 single bonds, 1 double bond, 2 rotatable bonds FunctionalGroup,"The molecule has 1 benzene ring group, and 2 halo groups.",CC[NH2+]C(Cc1c(F)cccc1Cl)c1ccncc1OC AddComponent,Modify the molecule Cc1cc(CNC(=O)CCCCC(=O)[O-])ccc1Oc1ccc(F)cc1 by adding a hydroxyl.,Cc1cc(CNC(=O)CCCCC(=O)[O-])ccc1Oc1ccc(F)cc1O SubComponent,Please substitute a halo in the molecule Cc1ccc(-n2c(COc3ccccc3)nnc2SCc2c(Cl)cccc2Cl)cc1 with a hydroxyl.,Cc1ccc(-n2c(COc3ccccc3)nnc2SCc2c(O)cccc2Cl)cc1 -DelComponent,Remove a Cc1cc(=O)cc(C)n1C1(C#N)CC[NH+](C)CC1 from the molecule nitrile.,Cc1cc(=O)cc(C)n1C1CC[NH+](C)CC1 +DelComponent,Remove a nitrile from the molecule Cc1cc(=O)cc(C)n1C1(C#N)CC[NH+](C)CC1.,Cc1cc(=O)cc(C)n1C1CC[NH+](C)CC1 LogP,Optimize the molecule C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C(O)CC(=O)C2(C)CC2)CC(C)CC1C to have a higher LogP value.,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C(CC(=O)C2(C)CC2)C(=O)[OH])CC(C)CC1C MR,Optimize the molecule Cc1cc(C)n(CC(=O)NNC(=O)CCNC(=O)C2CC2C)n1 to have a lower MR value.,Cc1cc(C)n(CC(=O)NNC(=O)CCC(C)C)n1 QED,Please optimize the molecule Oc1cc(CCc2ccc(F)cc2)cc2c1OCO2 to have a lower QED value.,Oc1cc(CCc2ccccc2)cc2c1OCO2 @@ -7852,7 +7852,7 @@ BondNum,"Please generate a molecule consisting 15 single bonds, 1 double bond, 8 FunctionalGroup,"The molecule contains 1 benzene ring group, and 2 amide groups.",CC1(c2ccc(C(=O)NCC3[NH2+]CCc4ccccc43)cc2)NC(=O)NC1=O AddComponent,Modify the molecule CCOC(CO)COCCCCCCC(C)CCCC(C)CCCC(C)C by adding a amine.,CCOC(CO)COCCCCCCC(C)C(N)CCC(C)CCCC(C)C SubComponent,Substitute a nitrile in the molecule CC(C)(C)c1ccc2[nH]c(=O)c(C#N)c([O-])c2c1 with a hydroxyl.,CC(C)(C)c1ccc2[nH]c(=O)c(O)c([O-])c2c1 -DelComponent,Please remove a O=C(c1cc2ccc(Cl)cc2[nH]1)N1CCCC1c1ccncc1 from the molecule halo.,O=C(c1cc2ccccc2[nH]1)N1CCCC1c1ccncc1 +DelComponent,Please remove a halo from the molecule O=C(c1cc2ccc(Cl)cc2[nH]1)N1CCCC1c1ccncc1.,O=C(c1cc2ccccc2[nH]1)N1CCCC1c1ccncc1 LogP,Modify the molecule CN=C(NC#N)NCCCCSC1(C(C)F)N=CC=C([NH+]=C(N)N)N1 to have a higher LogP value.,CC(=O)NC(=NC)NCCCCSC1(C(C)F)N=CC=C([NH+]=C(N)N)N1 MR,Modify the molecule O=C(CCN1C(=O)C(=O)c2cc(F)ccc21)NC1CC1 to have a higher MR value.,ONc1ccc2c(c1)C(=O)C(=O)N2CCC(=O)NC1CC1 QED,Modify the molecule NS(=O)(=O)c1ccc(Cl)c(OC(F)F)c1 to have a lower QED value.,O=[SH](=O)c1ccc(Cl)c(OC(F)F)c1 @@ -7896,7 +7896,7 @@ AtomNum,"Please generate a molecule consisting 29 carbon atoms, 5 oxygen atoms, BondNum,"There is a molecule consisting of 16 single bonds, 1 double bond, and 8 rotatable bonds.",CCCC1[NH2+]CN(CCOCCC(C)C)C1=O FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 nitro group.",CCOc1cccn2cc(-c3ccc(C)c([N+](=O)[O-])c3)[nH+]c12 AddComponent,Add a hydroxyl to the molecule CNC(=O)OC1C(CO)OC(OC2C(C)OC(CC3CCC3CCOCCO)C(O)C2O)C(O)C1O.,CNC(=O)OC1C(CO)OC(OC2(O)C(C)OC(CC3CCC3CCOCCO)C(O)C2O)C(O)C1O -SubComponent,Modify the molecule halo by substituting a CCC1CCCCN1C(=O)N1CCC(NC(=O)c2ccccc2Cl)CC1 with a nitro.,CCC1CCCCN1C(=O)N1CCC(NC(=O)c2ccccc2NO)CC1 +SubComponent,Modify the molecule CCC1CCCCN1C(=O)N1CCC(NC(=O)c2ccccc2Cl)CC1 by substituting a halo with a nitro.,CCC1CCCCN1C(=O)N1CCC(NC(=O)c2ccccc2NO)CC1 DelComponent,Remove a amine from the molecule N#Cc1ccnc(Nc2cc(C3CC3)cc(-c3ccc4c(c3)ncn4C3CCC(O)CC3)n2)c1.,N#Cc1ccnc(-c2cc(C3CC3)cc(-c3ccc4c(c3)ncn4C3CCC(O)CC3)n2)c1 LogP,Modify the molecule C=CC(NN)C1CCCC(C)C1 to have a higher LogP value.,C=CC(N)C1CCCC(C)C1 MR,Please modify the molecule C[Si](C)(C)C(=C=C([Sn](C)(C)C)[Sn](C)(C)C)[Sn](C)(C)C to increase its MR value.,C[Si](C)(C)C(=C=C([Sn](C)(C)C)[Sn](C)(C)C)[Sn](C)(C)CO @@ -7906,7 +7906,7 @@ BondNum,"The molecule has 13 single bonds, 2 double bonds, 3 rotatable bonds, an FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 hydroxyl group, and 3 halo groups.",CC1CC(C)(C)CC1(O)c1ccc(C(F)(F)F)cc1 AddComponent,Add a hydroxyl to the molecule Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C=O)CC3)cc2)cc1C.,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C=O)CC3)cc2)c(O)c1C SubComponent,Substitute a halo in the molecule Cc1c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3cccc(C(=O)N4CCCCC4)c3C)CC2)cccc1C(=O)NCc1ccc(F)cc1 with a thiol.,Cc1c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3cccc(C(=O)N4CCCCC4)c3C)CC2)cccc1C(=O)NCc1ccc(S)cc1 -DelComponent,Modify the molecule amide by removing a C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCCC3)nnc1C(C)Oc1ccc(Cl)cc1Cl.,C=CCn1c(Sc2sc3c(c2C(=O)OC)CCCCCC3)nnc1C(C)Oc1ccc(Cl)cc1Cl +DelComponent,Modify the molecule C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCCC3)nnc1C(C)Oc1ccc(Cl)cc1Cl by removing a amide.,C=CCn1c(Sc2sc3c(c2C(=O)OC)CCCCCC3)nnc1C(C)Oc1ccc(Cl)cc1Cl LogP,Modify the molecule N#CC1CC12CCC1(CC2)OCCO1 to increase its LogP value.,C1COC2(CCC3(CC3)CC2)O1 MR,Please optimize the molecule COCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cn1 to have a lower MR value.,COCCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cn1 QED,Optimize the molecule N#Cc1c[nH]c2ccc(CCNC(=O)c3ccc(-c4cnc(N)nn4)cc3)cc12 to have a lower QED value.,Nc1ncc(-c2ccc(C(=O)NCCc3ccc4[nH]cc(S)c4c3)cc2)nn1 @@ -7914,8 +7914,8 @@ AtomNum,"The molecule consists of 15 carbon atoms, 4 oxygen atoms, 2 nitrogen at BondNum,"There is a molecule with 10 single bonds, 2 double bonds, 6 rotatable bonds, and 11 aromatic bonds.",O=S(=O)(Nc1cn[nH]c1)c1ccc(C[NH2+]C2CC2)cc1F FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 hydroxyl group, 1 amide group, 1 thioether group, and 1 sulfide group.",CSc1ccc(CCC(=O)NO)cc1 AddComponent,Modify the molecule COCC(CC1OC(CO)C2OC(c3ccccc3)OC2C1(C)C)OC by adding a hydroxyl.,COCC(CC1OC(CO)C2OC(c3cccc(O)c3)OC2C1(C)C)OC -SubComponent,Please substitute a CCC(CC)OC(C)(C)C(O)(O)OC(C)(C)C(O)O in the molecule hydroxyl with a thiol.,CCC(CC)OC(C)(C)C(O)(S)OC(C)(C)C(O)O -DelComponent,Remove a Nc1noc2ccc(-c3c[nH+]c4ccc(NCCn5cccn5)nn34)cc12 from the molecule amine.,c1cnn(CCNc2ccc3[nH+]cc(-c4ccc5oncc5c4)n3n2)c1 +SubComponent,Please substitute a hydroxyl in the molecule CCC(CC)OC(C)(C)C(O)(O)OC(C)(C)C(O)O with a thiol.,CCC(CC)OC(C)(C)C(O)(S)OC(C)(C)C(O)O +DelComponent,Remove a amine from the molecule Nc1noc2ccc(-c3c[nH+]c4ccc(NCCn5cccn5)nn34)cc12.,c1cnn(CCNc2ccc3[nH+]cc(-c4ccc5oncc5c4)n3n2)c1 LogP,Please optimize the molecule [CH]=C(Cc1ccccc1)C(=O)OCC to have a lower LogP value.,[CH]=C(C)C(=O)OCC MR,Please optimize the molecule CC1(C)OC2C(CCO)CC(c3[nH]nc4c(N)nccc34)C2O1 to have a higher MR value.,CC1(C)OC2C(CCCl)CC(c3[nH]nc4c(N)nccc34)C2O1 QED,Please modify the molecule CC(C)CC([NH3+])C(=O)NC1CCC[NH+](CCc2cccc(-c3ccccn3)c2)CC1O to increase its QED value.,CC(=O)C1C[NH+](CCc2cccc(-c3ccccn3)c2)CCCC1NC(=O)C([NH3+])CC(C)C @@ -7923,7 +7923,7 @@ AtomNum,"The molecule has 19 carbon atoms, 5 oxygen atoms, and 1 sulfur atom.",C BondNum,"The molecule consists of 12 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",Cn1[nH]c(C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)C2)nc1=O FunctionalGroup,"Please generate a molecule composed of 1 amine group, and 3 halo groups.",Nc1cnc(C[NH3+])c(C(F)F)c1F AddComponent,Add a carboxyl to the molecule CC(C)S(=O)(=O)Nc1cccc(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)c1.,CC(CC(=O)O)S(=O)(=O)Nc1cccc(-c2ccc(C(=O)N3CCN(C(=O)C4(O)CC4)CC3)cc2)c1 -SubComponent,Substitute a CC(C)(Sc1cccc(F)c1F)C(=O)Nc1cc(C(C)(C)CO)on1 in the molecule halo with a aldehyde.,CC(=O)c1cccc(SC(C)(C)C(=O)Nc2cc(C(C)(C)CO)on2)c1F +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cccc(SC(C)(C)C(=O)Nc2cc(C(C)(C)CO)on2)c1F DelComponent,Please remove a halo from the molecule CCCCc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Cl)cc3)C2c2ccc(O)c(Cl)c2)cc1.,CCCCc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)C2c2ccc(O)c(Cl)c2)cc1 LogP,Modify the molecule O=C(OC(c1ccccc1)C(CBr)N1C(=O)c2ccccc2C1=O)c1ccccc1 to decrease its LogP value.,CC(=O)CC(C(OC(=O)c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O MR,Please modify the molecule CCCCCCCN(CCC(=O)[O-])c1nnc(C(C)C)s1 to increase its MR value.,CCCCCC(CN(CCC(=O)[O-])c1nnc(C(C)C)s1)c1ccccc1 @@ -7932,7 +7932,7 @@ AtomNum,"The molecule has 17 carbon atoms, and 4 nitrogen atoms.",Cc1cccc(Nc2ncc BondNum,"There is a molecule composed of 6 single bonds, 2 rotatable bonds, and 12 aromatic bonds.",Nc1cc(Cl)ccc1Sc1ccc(Cl)cc1N FunctionalGroup,"Please generate a molecule consisting 1 hydroxyl group, 2 amine groups, and 1 nitro group.",CNc1ncc([N+](=O)[O-])c(NC(CCO)C(C)C)n1 AddComponent,Please add a benzene ring to the molecule O=C([O-])c1ccc(Oc2cc3ccccc3c(=O)[nH]2)cc1.,O=C([O-])c1ccc(Oc2[nH]c(=O)c3ccccc3c2-c2ccccc2)cc1 -SubComponent,Modify the molecule hydroxyl by substituting a CC(C)COCCOc1ccc(Cl)cc1C(N)=[NH+]O with a carboxyl.,CC(C)COCCOc1ccc(Cl)cc1C(N)=[NH+]C(=O)[OH] +SubComponent,Modify the molecule CC(C)COCCOc1ccc(Cl)cc1C(N)=[NH+]O by substituting a hydroxyl with a carboxyl.,CC(C)COCCOc1ccc(Cl)cc1C(N)=[NH+]C(=O)[OH] DelComponent,Remove a amine from the molecule CCCCCNS(=O)(=O)c1cc(C[NH2+]C)sc1Br.,CCCCCS(=O)(=O)c1cc(C[NH2+]C)sc1Br LogP,Optimize the molecule CC(=O)c1cc(CCCO)[nH]n1 to have a higher LogP value.,CC(=O)c1cc(CCC(O)c2ccccc2)[nH]n1 MR,Please optimize the molecule CSC1CCC[NH+](C2CCCC2O)C1 to have a higher MR value.,CSC1CC(c2ccccc2)C[NH+](C2CCCC2O)C1 @@ -7941,8 +7941,8 @@ AtomNum,"The molecule is composed of 25 carbon atoms, 3 oxygen atoms, and 2 nitr BondNum,"The molecule consists of 7 single bonds, 2 double bonds, 3 rotatable bonds, and 11 aromatic bonds.",CC(=O)c1cc(C(=O)[O-])n(-c2ccc(Br)c(C)c2)c1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 2 amine groups, and 1 halo group.",C[NH+]=C(NCc1ccc(F)c(COC)c1)N1CCC([NH+]2CCCC2)C1 AddComponent,Please add a hydroxyl to the molecule COc1ccc(C(=O)N(CC(C)C)CC2C[NH+](CC(O)COCC(C)C)CCO2)cc1.,COc1ccc(C(=O)N(CC(C)CO)CC2C[NH+](CC(O)COCC(C)C)CCO2)cc1 -SubComponent,Substitute a CC[NH+]1CCC(C[NH2+]CC(C)(CO)CO)C1 in the molecule hydroxyl with a halo.,CC[NH+]1CCC(C[NH2+]CC(C)(CO)CCl)C1 -DelComponent,Please remove a CC(CC(=O)[O-])CC(=O)NCCCc1nnc2ccccn12 from the molecule amide.,CC(CCCc1nnc2ccccn12)CC(=O)[O-] +SubComponent,Substitute a hydroxyl in the molecule with a halo.,CC[NH+]1CCC(C[NH2+]CC(C)(CO)CCl)C1 +DelComponent,Please remove a amide from the molecule CC(CC(=O)[O-])CC(=O)NCCCc1nnc2ccccn12.,CC(CCCc1nnc2ccccn12)CC(=O)[O-] LogP,Modify the molecule O=c1cc(Cn2cnc3ccc(Cl)cc3c2=O)c2cc3c(cc2o1)CCC3 to decrease its LogP value.,O=c1cc(Cn2cnc3ccc(S)cc3c2=O)c2cc3c(cc2o1)CCC3 MR,Modify the molecule Cc1ccc(SC2=C(Nc3ccc(OC(C)C)cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1 to have a higher MR value.,Cc1ccc(SC2=C(Nc3ccc(OC(C)C)cc3)C(=O)N(c3cccc(Cl)c3)C2=O)cc1 QED,Optimize the molecule CCN(CC)C(=O)CC1ON(C)C(c2ccccc2)C1(C)C to have a lower QED value.,CCC(C)C1ON(C)C(c2ccccc2)C1(C)C @@ -7960,7 +7960,7 @@ BondNum,"The molecule is composed of 14 single bonds, 8 rotatable bonds, and 12 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 hydroxyl group, and 3 halo groups.",COc1cc(CCO)c(OC)c(C(F)(F)F)c1 AddComponent,Please add a carboxyl to the molecule CC(C)CN(Cc1ccc2ccccc2c1)C1CC[NH2+]C1.,CC(C)CN(Cc1ccc2ccccc2c1)C1C[NH2+]C(C(=O)O)C1 SubComponent,Please substitute a hydroxyl in the molecule CSCCC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)O)C(=O)N1CCCC1C(=O)[O-] with a thiol.,CSCCC(NC(=O)C(CC(N)=O)NC(=O)C([NH3+])C(C)S)C(=O)N1CCCC1C(=O)[O-] -DelComponent,Please remove a CCC(CC[NH3+])CCC(=O)N1CC[NH+](C(C)CC)CC1 from the molecule amide.,CCC(CC[NH3+])CC1CC[NH+](C(C)CC)C1 +DelComponent,Please remove a amide from the molecule CCC(CC[NH3+])CCC(=O)N1CC[NH+](C(C)CC)CC1.,CCC(CC[NH3+])CC1CC[NH+](C(C)CC)C1 LogP,Modify the molecule COc1ccc(NC(=O)c2ccnc(Nc3c(Cl)cccc3Cl)c2)cc1 to decrease its LogP value.,CC(=O)c1cccc(Cl)c1Nc1cc(C(=O)Nc2ccc(OC)cc2)ccn1 MR,Modify the molecule NNc1ncc(Cn2cc(Br)c(=O)c([N+](=O)[O-])c2)s1 to decrease its MR value.,NNc1ncc(Cn2cc(O)c(=O)c([N+](=O)[O-])c2)s1 QED,Optimize the molecule CC#CC[NH2+]Cc1ccc(Br)o1 to have a lower QED value.,CC#CC[NH2+]Cc1ccco1 @@ -7978,7 +7978,7 @@ BondNum,"The molecule contains 20 single bonds, 4 double bonds, and 7 rotatable FunctionalGroup,"Please generate a molecule composed of 1 hydroxyl group, 1 amide group, and 1 halo group.",O=C(NCCCOCCO)c1cc2ccccc2c(Cl)n1 AddComponent,Please add a hydroxyl to the molecule CC1(C)c2occc2CC2C(=O)N(Cc3ccccc3)CC21.,CC1(C)c2occc2CC2C(=O)N(Cc3ccccc3O)CC21 SubComponent,Please substitute a halo in the molecule O=C(CC(F)(F)F)NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CC1 with a hydroxyl.,O=C(CC(O)(F)F)NC1(C(=O)NCc2ccc(Nc3ccccc3C(F)(F)F)cc2)CC1 -DelComponent,Remove a C=CCn1c(SCC(=O)Nc2nc(-c3ccco3)cs2)nnc1-c1ccncc1 from the molecule amide.,C=CCn1c(Sc2nc(-c3ccco3)cs2)nnc1-c1ccncc1 +DelComponent,Remove a amide from the molecule C=CCn1c(SCC(=O)Nc2nc(-c3ccco3)cs2)nnc1-c1ccncc1.,C=CCn1c(Sc2nc(-c3ccco3)cs2)nnc1-c1ccncc1 LogP,Please modify the molecule Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(C=CC(=O)c3cccc(O)c3)c2)c1 to decrease its LogP value.,Cc1cc(C)cc(-c2ccc(OCC[NH+](C)C)c(C=CC(=O)O)c2)c1 MR,Please modify the molecule CCCC1[NH2+]C2(CC2)C(=O)N1C1CCC[NH+](C)C1 to increase its MR value.,CCCC1[NH2+]C2(CC2)C(=O)N1C1CCC(C#N)[NH+](C)C1 QED,Modify the molecule CCCNS(=O)(=O)NC1CC(O)C1(C)C to have a higher QED value.,CCCNS(=O)(=O)NC1CC(C#N)C1(C)C @@ -7996,7 +7996,7 @@ BondNum,"The molecule consists of 15 single bonds, 2 double bonds, 5 rotatable b FunctionalGroup,There is a molecule consisting of and 1 ketone group.,CC(=O)C1=C(C)C(C)=C(C)C1(C)C AddComponent,Add a benzene ring to the molecule COc1ccc(C)cc1C(C)NC(=O)c1ccc(C(=O)[O-])c(C)n1.,COc1ccc(C)cc1C(C)NC(=O)c1ccc(C(=O)[O-])c(Cc2ccccc2)n1 SubComponent,Substitute a halo in the molecule CCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Cl)cc2Cl)o1 with a nitro.,CCCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(NO)cc2Cl)o1 -DelComponent,Please remove a CNc1ccc(Cl)c(CN2CCSCC2S(C)(=O)=O)n1 from the molecule amine.,Cc1ccc(Cl)c(CN2CCSCC2S(C)(=O)=O)n1 +DelComponent,Please remove a amine from the molecule CNc1ccc(Cl)c(CN2CCSCC2S(C)(=O)=O)n1.,Cc1ccc(Cl)c(CN2CCSCC2S(C)(=O)=O)n1 LogP,Modify the molecule CC(C)OCC(O)CN1CCCC(O)c2ccccc21 to have a higher LogP value.,CC(=O)C(COC(C)C)CN1CCCC(O)c2ccccc21 MR,Modify the molecule COC(=O)c1ccc(NC(=O)C(C#N)=Cc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1 to have a higher MR value.,COC(=O)c1ccc(NC(=O)C(Cl)=Cc2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)cc1 QED,Please optimize the molecule CC1=CCC2(CC1C)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2C(c1ccc(C(=O)NCCC(=O)[O-])cc1)C1CC1 to have a lower QED value.,CC1=CCC2(CC1C)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2C(c1ccc(C(=O)NCC(O)C(=O)[O-])cc1)C1CC1 @@ -8005,7 +8005,7 @@ BondNum,"The molecule has 9 single bonds, 1 double bond, 4 rotatable bonds, and FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, and 1 amide group.",Cc1cccn2c(=O)cc(COc3ccccc3NC(=O)c3ccccc3)nc12 AddComponent,Modify the molecule COc1cccc(Nc2c(-c3cccc(O)c3)nc3ccccn23)c1 by adding a aldehyde.,COc1cccc(Nc2c(-c3cccc(O)c3)nc3cccc(CC=O)n23)c1 SubComponent,Please substitute a hydroxyl in the molecule CC(C)C1(O)CN(C(=O)c2n[nH]c3ccc(N)cc23)C1 with a nitrile.,CC(C)C1(C#N)CN(C(=O)c2n[nH]c3ccc(N)cc23)C1 -DelComponent,Please remove a O=C(C1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1 from the molecule halo.,O=C(C1CCCCN1S(=O)(=O)c1cccs1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1 +DelComponent,Please remove a halo from the molecule O=C(C1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1.,O=C(C1CCCCN1S(=O)(=O)c1cccs1)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1 LogP,Modify the molecule COc1ccc2occ(C3CC(=O)Oc4ccc5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)c2c1 to increase its LogP value.,COc1ccc2occ(C3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6)coc5c43)c(=O)c2c1 MR,Optimize the molecule CCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O to have a higher MR value.,CCCC(NC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1 QED,Modify the molecule COC(=O)C1(CCNc2ccccc2Cl)CCCN1C(=O)[O-] to have a lower QED value.,CC(=O)c1ccccc1NCCC1(C(=O)OC)CCCN1C(=O)[O-] @@ -8014,7 +8014,7 @@ BondNum,"Please generate a molecule composed of 12 single bonds, 2 double bonds, FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 3 hydroxyl groups, 1 amide group, and 1 halo group.",CC(=O)NC1C(O)C(O)C(CO)OC1n1nc(COc2ccc(Cl)cc2)n(C2CC2)c1=S AddComponent,Modify the molecule CCc1nsc(SCc2ccc(N)c3cccnc23)n1 by adding a aldehyde.,CCc1nsc(SC(CC=O)c2ccc(N)c3cccnc23)n1 SubComponent,Substitute a halo in the molecule COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC(C)c3ccc(F)cc3)c21 with a nitro.,COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)NC(C)c3ccc(NO)cc3)c21 -DelComponent,Please remove a C=C(C)C1CCC2(CC(=O)N3CCCC3C[NH3+])CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)C5CCC43C)C12 from the molecule amide.,C=C(C)C1CCC2(C3(C[NH3+])CCC3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)C5CCC43C)C12 +DelComponent,Please remove a amide from the molecule C=C(C)C1CCC2(CC(=O)N3CCCC3C[NH3+])CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)C5CCC43C)C12.,C=C(C)C1CCC2(C3(C[NH3+])CCC3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)C5CCC43C)C12 LogP,Please optimize the molecule Cc1ccc(C)c(OCCNC(=O)CC[NH3+])c1 to have a higher LogP value.,Cc1ccc(C)c(-c2ccccc2)c1OCCNC(=O)CC[NH3+] MR,Please modify the molecule CCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2cccc(Cl)c2)CN3c2ccccc2)cc1 to decrease its MR value.,CCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2cccc(C#N)c2)CN3c2ccccc2)cc1 QED,Please optimize the molecule C[NH+](Cc1ccc(Oc2ccccc2)cc1)Cc1cc2n(n1)CC[NH2+]C2 to have a lower QED value.,C[NH+](COc1ccccc1)Cc1cc2n(n1)CC[NH2+]C2 @@ -8031,7 +8031,7 @@ AtomNum,"The molecule consists of 23 carbon atoms, 5 oxygen atoms, 4 nitrogen at BondNum,"Please generate a molecule with 17 single bonds, 2 double bonds, 10 rotatable bonds, and 11 aromatic bonds.",COCCN(CC(=O)N(Cc1ccccc1)Cc1ccco1)C(=O)CC(C)(C)C FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amine group, and 1 sulfone group.",Cn1cc(NS(=O)(=O)c2ccccc2C#CC[NH3+])cn1 AddComponent,Add a hydroxyl to the molecule CC(C)n1ncnc1CC1(O)CCCC(C(C)(C)C)CC1.,CC(C)n1nc(O)nc1CC1(O)CCCC(C(C)(C)C)CC1 -SubComponent,Please substitute a Cc1nnsc1C(=O)Nc1cc(-c2ccco2)nn1CCO in the molecule hydroxyl with a nitrile.,Cc1nnsc1C(=O)Nc1cc(-c2ccco2)nn1CCC#N +SubComponent,Please substitute a hydroxyl in the molecule Cc1nnsc1C(=O)Nc1cc(-c2ccco2)nn1CCO with a nitrile.,Cc1nnsc1C(=O)Nc1cc(-c2ccco2)nn1CCC#N DelComponent,Please remove a benzene ring from the molecule CCN(CC(C)C(N)=S)C(=O)c1ccccc1OC(F)F.,CCN(CC(C)C(N)=S)C(=O)OC(F)F LogP,Modify the molecule Brc1nc2ccccc2n1Cc1ccccc1 to decrease its LogP value.,c1ccc(Cn2cnc3ccccc32)cc1 MR,Modify the molecule O=C(Cc1ccncc1)N1CC[NH+](C2c3ccc(Cl)cc3S(=O)(=O)Cc3cccnc32)CC1 to decrease its MR value.,O=S1(=O)Cc2cccnc2C([NH+]2CCC(c3ccncc3)C2)c2ccc(Cl)cc21 @@ -8040,7 +8040,7 @@ AtomNum,"Please generate a molecule consisting 39 carbon atoms, 5 oxygen atoms, BondNum,"Please generate a molecule with 15 single bonds, 1 triple bond, and 3 rotatable bonds.",N#CC1CCCC1OCC1CCOCC1 FunctionalGroup,"The molecule contains 2 benzene ring groups, and 1 amide group.",COc1ccc(C(CC[NH+]2CCCN(c3nc4ccccc4n3Cc3ccccn3)CC2)CN(C)C(=O)c2ccccc2)cc1 AddComponent,Modify the molecule CC(=O)OC(CN(CC(C)(C)O)S(=O)(=O)c1ccc(N)cc1)C(Cc1ccccc1)NC(=O)OC1(O)C(O)(O)OC2(O)OC([NH3+])(O)C(O)(O)C21O by adding a benzene ring.,CC(=O)OC(CN(CC(C)(C)O)S(=O)(=O)c1ccc(N)cc1)C(NC(=O)OC1(O)C(O)(O)OC2(O)OC([NH3+])(O)C(O)(O)C21O)C(c1ccccc1)c1ccccc1 -SubComponent,Modify the molecule hydroxyl by substituting a C[NH2+]C(C)c1cc(C(C)(C)C)ccc1O with a halo.,C[NH2+]C(C)c1cc(C(C)(C)C)ccc1Cl +SubComponent,Modify the molecule C[NH2+]C(C)c1cc(C(C)(C)C)ccc1O by substituting a hydroxyl with a halo.,C[NH2+]C(C)c1cc(C(C)(C)C)ccc1Cl DelComponent,Modify the molecule Cc1ccc(S(=O)(=O)C(N)c2ccc(F)cc2)cc1 by removing a amine.,Cc1ccc(S(=O)(=O)Cc2ccc(F)cc2)cc1 LogP,Modify the molecule Cc1cc2c(cn1)C(C)Oc1cc(OCC([NH3+])CC(C)C)ccc1-2 to increase its LogP value.,Cc1cc2c(c(-c3ccccc3)n1)C(C)Oc1cc(OCC([NH3+])CC(C)C)ccc1-2 MR,Please optimize the molecule CC(C)N(c1cccc(CCCc2cc(C(=O)[O-])ccc2O)c1)C(C)C to have a lower MR value.,CC(C)N(CCCc1cc(C(=O)[O-])ccc1O)C(C)C @@ -8059,7 +8059,7 @@ BondNum,"The molecule has 11 single bonds, 4 rotatable bonds, and 57 aromatic bo FunctionalGroup,"Please generate a molecule composed of 1 hydroxyl group, and 1 sulfone group.",CN(CC1CCCC1O)S(=O)(=O)c1c[nH+]c2n1CCC2 AddComponent,Add a amine to the molecule Cc1ncc(CNC(=O)N2Cc3ccccc3N(C)CC2C)o1.,Cc1ncc(CNC(=O)N2Cc3ccc(N)cc3N(C)CC2C)o1 SubComponent,Substitute a halo in the molecule [NH3+]C1C(=O)Nc2cc(Sc3ncccc3Br)c(Br)cc21 with a hydroxyl.,[NH3+]C1C(=O)Nc2cc(Sc3ncccc3O)c(Br)cc21 -DelComponent,Modify the molecule amine by removing a COc1ccc(NCc2cc(Cl)ccc2OCc2ccccc2F)cc1.,COc1ccc(Cc2cc(Cl)ccc2OCc2ccccc2F)cc1 +DelComponent,Modify the molecule COc1ccc(NCc2cc(Cl)ccc2OCc2ccccc2F)cc1 by removing a amine.,COc1ccc(Cc2cc(Cl)ccc2OCc2ccccc2F)cc1 LogP,Modify the molecule CCC([NH3+])(CC)COCc1nc2sc(C)c(C)c2c(=O)[nH]1 to decrease its LogP value.,CCC([NH3+])(COCc1nc2sc(C)c(C)c2c(=O)[nH]1)C(C)O MR,Modify the molecule O=c1cc(N2CCOCC2)[nH]c2c(Cc3ccc(F)cc3)cccc12 to have a higher MR value.,O=c1cc(N2CCOCC2)[nH]c2c(Cc3ccc(O)cc3)cccc12 QED,Modify the molecule O=C(C=Cc1ccc(F)cc1)Oc1ccc2nc[nH]c2c1 to have a lower QED value.,O=C(C=Cc1ccc(F)cc1)Oc1ccc2nc(O)[nH]c2c1 @@ -8067,7 +8067,7 @@ AtomNum,"Please generate a molecule composed of 28 carbon atoms, 6 oxygen atoms, BondNum,"The molecule contains 19 single bonds, 2 double bonds, and 8 rotatable bonds.",CCC(CC(=O)NCC(C(=O)[O-])C1CCOCC1)C(C)C FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 hydroxyl group, 1 ketone group, and 1 ester group.",CCOC(=O)COc1ccc(C(=O)C[NH3+])c(O)c1C AddComponent,Add a amine to the molecule CCOC(=O)CCN(C(=O)Nc1ccc(OC)cc1)C1CC1.,COc1ccc(NC(=O)N(CCC(=O)OCCN)C2CC2)cc1 -SubComponent,Modify the molecule hydroxyl by substituting a Cc1ccc(S(=O)(=O)N(CCO)CC(F)(F)F)s1 with a halo.,Cc1ccc(S(=O)(=O)N(CCCl)CC(F)(F)F)s1 +SubComponent,Modify the molecule Cc1ccc(S(=O)(=O)N(CCO)CC(F)(F)F)s1 by substituting a hydroxyl with a halo.,Cc1ccc(S(=O)(=O)N(CCCl)CC(F)(F)F)s1 DelComponent,Modify the molecule Cc1ccc(-c2oc3cc(C)c(C)cc3c(=O)c2OC(C)C(=O)[O-])cc1 by removing a benzene ring.,Cc1cc2oc(C)c(OC(C)C(=O)[O-])c(=O)c2cc1C LogP,Please modify the molecule O=[N+]([O-])c1cccc(CCC(Cl)c2ccccc2)c1 to decrease its LogP value.,O=[N+]([O-])c1cccc(CCC(S)c2ccccc2)c1 MR,Modify the molecule CC1(Nc2cccc(Cl)n2)CCOCC1 to decrease its MR value.,CC1(c2cccc(Cl)n2)CCOCC1 @@ -8076,8 +8076,8 @@ AtomNum,"The molecule is composed of 17 carbon atoms, 6 oxygen atoms, and 1 nitr BondNum,"There is a molecule with 11 single bonds, 1 double bond, 4 rotatable bonds, and 16 aromatic bonds.",O=C([O-])c1ccc(C[NH+]2CCC(c3ccnc4ccnn34)CC2)cc1 FunctionalGroup,"There is a molecule consisting of 1 halo group, and 1 nitrile group.",CC1CC(CC2CCCCC2)CC(F)C1C#N AddComponent,Please add a hydroxyl to the molecule CCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1OCC.,CCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1OC(C)O -SubComponent,Modify the molecule halo by substituting a CCSCCC[NH2+]C(CCCl)COC with a aldehyde.,CC(=O)CCC(COC)[NH2+]CCCSCC -DelComponent,Modify the molecule nitrile by removing a CC1CCCN(S(=O)(=O)c2ccsc2C#N)C1.,CC1CCCN(S(=O)(=O)c2ccsc2)C1 +SubComponent,Modify the molecule CCSCCC[NH2+]C(CCCl)COC by substituting a halo with a aldehyde.,CC(=O)CCC(COC)[NH2+]CCCSCC +DelComponent,Modify the molecule CC1CCCN(S(=O)(=O)c2ccsc2C#N)C1 by removing a nitrile.,CC1CCCN(S(=O)(=O)c2ccsc2)C1 LogP,Modify the molecule Oc1ccccc1N=Nc1ccccc1NCc1ccccc1 to have a higher LogP value.,Sc1ccccc1N=Nc1ccccc1NCc1ccccc1 MR,Modify the molecule CC(C)Cc1nc(-c2ccc(Br)cn2)nc(Cl)c1Br to have a lower MR value.,CC(C)Cc1nc(-c2ccc(C#N)cn2)nc(Cl)c1Br QED,Please modify the molecule CCc1nn(C)c(CC(C)CC(=O)[O-])c1Cl to decrease its QED value.,CCc1nn(C)c(CC(C)CC(=O)[O-])c1O @@ -8085,7 +8085,7 @@ AtomNum,"The molecule consists of 15 carbon atoms, 1 oxygen atom, 2 nitrogen ato BondNum,"There is a molecule with 14 single bonds, 2 double bonds, 1 rotatable bond, and 6 aromatic bonds.",CC(C)(C)OC(=O)NC1CNc2ccc(F)cc2NC1=O FunctionalGroup,There is a molecule composed of and 1 benzene ring group.,CC1(C)CC([NH2+]CCC(C)(Cc2ccccc2)C2CC2)CCO1 AddComponent,Add a benzene ring to the molecule Cc1ccccc1C1c2cccn2-c2ccccc2CN1C(=O)Nc1cccc(C(F)(F)F)c1.,Cc1ccccc1C1c2cc(-c3ccccc3)cn2-c2ccccc2CN1C(=O)Nc1cccc(C(F)(F)F)c1 -SubComponent,Please substitute a COC(C)COc1ccc2cc(C#CCCCl)ccc2c1 in the molecule halo with a nitrile.,COC(C)COc1ccc2cc(C#CCCC#N)ccc2c1 +SubComponent,Please substitute a halo in the molecule COC(C)COc1ccc2cc(C#CCCCl)ccc2c1 with a nitrile.,COC(C)COc1ccc2cc(C#CCCC#N)ccc2c1 DelComponent,Please remove a benzene ring from the molecule COC(=O)C(C[NH3+])(Cc1csc(C)n1)c1ccccc1.,COC(=O)C(C[NH3+])Cc1csc(C)n1 LogP,Optimize the molecule COc1ccc(C(=O)N(CCO)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 to have a lower LogP value.,COC(=O)N(CCO)Cc1cc2c(C)cc(C)cc2[nH]c1=O MR,Modify the molecule O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc(Cl)cc1Cl to have a higher MR value.,O=C([OH])c1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)c(Cl)c1 @@ -8103,7 +8103,7 @@ AtomNum,"There is a molecule with 20 carbon atoms, 3 oxygen atoms, 4 nitrogen at BondNum,"The molecule has 14 single bonds, 1 double bond, 10 rotatable bonds, and 6 aromatic bonds.",CCCC[NH+](CCCC)Cc1cc(=O)c([O-])cn1CCC FunctionalGroup,"The molecule consists of 1 benzene ring group, and 3 halo groups.",[NH3+]CCC#Cc1ccccc1OC(F)(F)F AddComponent,Modify the molecule CN(Cc1csc(C#CC[NH3+])c1)C(=O)N1CCOCC1 by adding a hydroxyl.,CN(Cc1csc(C#CC([NH3+])O)c1)C(=O)N1CCOCC1 -SubComponent,Please substitute a CC(=CCOC(=O)CBr)CCC=C(C)CCc1ccccc1 in the molecule halo with a aldehyde.,CC(=O)CC(=O)OCC=C(C)CCC=C(C)CCc1ccccc1 +SubComponent,Please substitute a halo in the molecule CC(=CCOC(=O)CBr)CCC=C(C)CCc1ccccc1 with a aldehyde.,CC(=O)CC(=O)OCC=C(C)CCC=C(C)CCc1ccccc1 DelComponent,Remove a halo from the molecule Cn1cc(Cl)c(C(=O)C=Cc2ccc(COc3ccc(Cl)cc3Cl)o2)n1.,Cn1cc(Cl)c(C(=O)C=Cc2ccc(COc3ccc(Cl)cc3)o2)n1 LogP,Modify the molecule CCCCC(CC(O)C[NH3+])(c1ccc(F)cc1)c1ccc(F)cc1 to decrease its LogP value.,CCCCC(CC(O)C[NH3+])(c1ccc(F)cc1)c1ccc(F)cc1O MR,Optimize the molecule Cc1c(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(F)c(F)c3F)CC2)cccc1C(=O)N1CCCC(C)C1 to have a lower MR value.,Cc1c(NC(=O)C[NH+]2CCC3CCC(C(=O)Nc4ccc(F)c(F)c4F)C3C2)cccc1C(=O)N1CCCC(C)C1 @@ -8121,8 +8121,8 @@ AtomNum,"The molecule consists of 15 carbon atoms, 2 oxygen atoms, 2 nitrogen at BondNum,"Please generate a molecule consisting 13 single bonds, 1 double bond, 5 rotatable bonds, and 16 aromatic bonds.",Cn1cc(C(=O)N2CC[NH+](CCOc3cccnc3)CC2)c2ccccc21 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amine group, and 1 halo group.",CC(C)OCC[NH+](C)Cc1ccc(Cl)c(N)c1 AddComponent,Modify the molecule CC1CCCC(C)N1NC1CCCC(C)(C)CC1 by adding a benzene ring.,CC1CCCC(C)(c2ccccc2)N1NC1CCCC(C)(C)CC1 -SubComponent,Please substitute a Cc1ccccc1NC(=O)CC(O)c1ccc(Cl)cc1 in the molecule hydroxyl with a nitro.,Cc1ccccc1NC(=O)CC(NO)c1ccc(Cl)cc1 -DelComponent,Modify the molecule benzene ring by removing a CC(O)C(C)(C)NC(=O)c1cccc(Oc2ccc(C#N)cc2)c1.,CC(O)C(C)(C)NC(=O)Oc1ccc(C#N)cc1 +SubComponent,Please substitute a hydroxyl in the molecule Cc1ccccc1NC(=O)CC(O)c1ccc(Cl)cc1 with a nitro.,Cc1ccccc1NC(=O)CC(NO)c1ccc(Cl)cc1 +DelComponent,Modify the molecule CC(O)C(C)(C)NC(=O)c1cccc(Oc2ccc(C#N)cc2)c1 by removing a benzene ring.,CC(O)C(C)(C)NC(=O)Oc1ccc(C#N)cc1 LogP,Modify the molecule CC(C)(C)Cn1cc(-c2ccc(C#N)nc2-c2ccn3cc(C(F)(F)F)[nH+]c3c2)cn1 to decrease its LogP value.,CC(C)(C)Cn1cc(-c2cc(O)c(C#N)nc2-c2ccn3cc(C(F)(F)F)[nH+]c3c2)cn1 MR,Optimize the molecule CCC1CCC(C)[NH+]1Cc1ccc(F)cc1C(=O)[O-] to have a higher MR value.,CCC1CCC(C)[NH+]1Cc1ccccc1C(=O)[O-] QED,Optimize the molecule O=C(Cc1ccncc1)NN(Cc1ccccc1)c1ncc[nH]1 to have a higher QED value.,c1ccc(CN(c2ccncc2)c2ncc[nH]2)cc1 @@ -8149,7 +8149,7 @@ BondNum,"There is a molecule with 9 single bonds, 1 double bond, 2 rotatable bon FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amide group, and 2 amine groups.",CCCN(CCC)C(=O)C1=Cc2ccc(OCc3ccccc3)cc2NC(N=NN)C1 AddComponent,Please add a benzene ring to the molecule N#Cc1nc2nc(Nc3ccc(Cl)nc3)sc2cc1Nc1ccc(F)c(Cl)c1.,N#Cc1nc2nc(Nc3ccc(Cl)nc3)sc2cc1Nc1ccc(F)c(Cl)c1-c1ccccc1 SubComponent,Substitute a hydroxyl in the molecule CC1C[NH2+]CCC1(O)Cc1ccc(Cl)c(F)c1 with a thiol.,CC1C[NH2+]CCC1(S)Cc1ccc(Cl)c(F)c1 -DelComponent,Remove a CC(NC(=O)C1(C[NH3+])CCCCC1)c1ncc[nH]1 from the molecule amide.,CC1(c2ncc[nH]2)CCCCC1C[NH3+] +DelComponent,Remove a amide from the molecule CC(NC(=O)C1(C[NH3+])CCCCC1)c1ncc[nH]1.,CC1(c2ncc[nH]2)CCCCC1C[NH3+] LogP,Optimize the molecule Cn1cc(C(=O)[O-])[nH+]c1-c1ccc(Cl)cc1 to have a lower LogP value.,Cn1cc(C(=O)[O-])[nH+]c1-c1ccc(NO)cc1 MR,Modify the molecule Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O to have a higher MR value.,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(F)(F)S)nc2ccsc2c1=O QED,Optimize the molecule O=C(C=Cc1ccc2c(c1)CCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 to have a lower QED value.,O=C(C=Cc1ccc2c(c1-c1ccccc1)CCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 @@ -8157,7 +8157,7 @@ AtomNum,"The molecule has 9 carbon atoms, 2 oxygen atoms, and 6 chlorine atoms." BondNum,"The molecule consists of 6 single bonds, 3 rotatable bonds, and 12 aromatic bonds.",CCOc1cncc(-c2ncc(N)cc2C)c1 FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 ester group, and 1 amide group.",CCOc1ccccc1C1NC(=O)N(CC(=O)Nc2cc(C)ccc2C)C2=C1C(=O)OC2 AddComponent,Please add a amine to the molecule O=C(NCc1ccccc1F)c1cc(F)ccc1F.,Nc1ccc(F)c(CNC(=O)c2cc(F)ccc2F)c1 -SubComponent,Please substitute a CCCCCC(C)N1C(=O)c2ccc(C#Cc3ccc(C#N)c4nsnc34)cc2C1=O in the molecule nitrile with a nitro.,CCCCCC(C)N1C(=O)c2ccc(C#Cc3ccc(NO)c4nsnc34)cc2C1=O +SubComponent,Please substitute a nitrile in the molecule CCCCCC(C)N1C(=O)c2ccc(C#Cc3ccc(C#N)c4nsnc34)cc2C1=O with a nitro.,CCCCCC(C)N1C(=O)c2ccc(C#Cc3ccc(NO)c4nsnc34)cc2C1=O DelComponent,Please remove a benzene ring from the molecule Cc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CC2CCC(C1)O2.,Cc1nnnn1C(CF)C(=O)N1CC2CCC(C1)O2 LogP,Please optimize the molecule O=C(NCc1nnnn1C1CCCCC1)c1ccccc1S(=O)(=O)C(F)F to have a lower LogP value.,ONC(F)S(=O)(=O)c1ccccc1C(=O)NCc1nnnn1C1CCCCC1 MR,Modify the molecule CC(=O)c1cccc(OCC(O)C[NH+]2CCN(c3ccccn3)CC2)c1 to have a higher MR value.,CC(=O)c1cccc(OCC(Br)C[NH+]2CCN(c3ccccn3)CC2)c1 @@ -8167,7 +8167,7 @@ BondNum,"The molecule consists of 10 single bonds, 2 double bonds, 4 rotatable b FunctionalGroup,There is a molecule consisting of and 1 benzene ring group.,CCC1(CC)c2ccccc2N2c3ncccc3N(c3ccccc3)C2C1C AddComponent,Add a amine to the molecule Cc1cccc(N)c1OCC(NC(=O)OC(C)(C)C)C(=O)[O-].,Cc1cccc(N)c1OCC(NC(=O)OC(C)(C)CN)C(=O)[O-] SubComponent,Substitute a halo in the molecule COC1(CO)CC(O)C(O)C(n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)NC4=O)O1 with a aldehyde.,CC(=O)c1cc2c(cc1F)c1c3c(c4c5cc(F)c(F)cc5[nH]c4c1n2C1OC(CO)(OC)CC(O)C1O)C(=O)NC3=O -DelComponent,Please remove a NC(=O)c1cccc2c1c1c(OCC(=O)NC(CC(=O)[O-])C(=O)[O-])cccc1n2Cc1ccccc1 from the molecule benzene ring.,Cn1c2cccc(OCC(=O)NC(CC(=O)[O-])C(=O)[O-])c2c2c(C(N)=O)cccc21 +DelComponent,Please remove a benzene ring from the molecule NC(=O)c1cccc2c1c1c(OCC(=O)NC(CC(=O)[O-])C(=O)[O-])cccc1n2Cc1ccccc1.,Cn1c2cccc(OCC(=O)NC(CC(=O)[O-])C(=O)[O-])c2c2c(C(N)=O)cccc21 LogP,Modify the molecule CCC1CCC(O)(CNC(=O)C2CCC([NH3+])C2)CC1 to have a higher LogP value.,CCC1CCC(O)(CC2CC([NH3+])C2)CC1 MR,Please modify the molecule Cc1csc(S(=O)(=O)C2CC2c2cc(N3CCOCC3C)nc(-c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)n2)n1 to increase its MR value.,Cc1csc(S(=O)(=O)C2CC2c2cc(N3CCOCC3C)nc(-c3ccc(NC(=O)Nc4ccc(C(F)(F)NO)cc4)cc3)n2)n1 QED,Please modify the molecule C[NH2+]Cc1cc(OCCOCCOCCOC)ncc1Cl to decrease its QED value.,C[NH2+]Cc1cc(OCCOCCOCCOC)ncc1C#N @@ -8193,8 +8193,8 @@ AtomNum,"Please generate a molecule with 15 carbon atoms, 2 oxygen atoms, 3 nitr BondNum,"Please generate a molecule consisting 9 single bonds, 1 double bond, 7 rotatable bonds, and 23 aromatic bonds.",COC(Cn1ccnc1-c1[nH]ncc(=O)c1[O-])C(c1ccccc1)c1ccccc1 FunctionalGroup,"The molecule has 1 halo group, and 1 sulfide group.",C[NH2+]Cc1cnc(N(C)Cc2csc(Br)c2)c(C)c1 AddComponent,Please add a aldehyde to the molecule C=CCOc1cccc(NC(=O)CSCc2cccc(Cl)c2)c1.,C=CCOc1cccc(NC(=O)CSCc2cc(Cl)cc(CC=O)c2)c1 -SubComponent,Substitute a O=C(Cc1ccc(F)cc1Cl)c1cc(F)ccc1Br in the molecule halo with a hydroxyl.,O=C(Cc1ccc(O)cc1Cl)c1cc(F)ccc1Br -DelComponent,Modify the molecule hydroxyl by removing a NC(=O)N1CCC([NH2+]C2CCCCC2O)CC1.,NC(=O)N1CCC([NH2+]C2CCCCC2)CC1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,O=C(Cc1ccc(O)cc1Cl)c1cc(F)ccc1Br +DelComponent,Modify the molecule NC(=O)N1CCC([NH2+]C2CCCCC2O)CC1 by removing a hydroxyl.,NC(=O)N1CCC([NH2+]C2CCCCC2)CC1 LogP,Please modify the molecule Cc1ccnc(N2CCCC(N3CC[NH2+]CC3=O)C2)c1C#N to increase its LogP value.,Cc1ccnc(N2CCCC(N3CC[NH2+]CC3=O)C2)c1 MR,Please modify the molecule C[NH+]=C(NCCC(=O)NC(C)C)NCC(=O)NC(C)(C)C to decrease its MR value.,C[NH+]=C(NCC(=O)NC(C)(C)C)NCC(C)C QED,Optimize the molecule Cn1cc2c(c1)OC(C)(C)C(C)(C)O2 to have a higher QED value.,Cn1cc2c(c1)OC(C)(Cc1ccccc1)C(C)(C)O2 @@ -8203,7 +8203,7 @@ BondNum,"Please generate a molecule composed of 21 single bonds, 3 double bonds, FunctionalGroup,"There is a molecule composed of 3 benzene ring groups, 1 hydroxyl group, and 1 amide group.",CCOc1ccc(C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)C2c2cccc(OC)c2OC)cc1OCC AddComponent,Add a hydroxyl to the molecule O=C([O-])CC(O)C[NH+](CCO)Cc1ccccc1.,O=C([O-])CC(O)C[NH+](Cc1ccccc1)CC(O)O SubComponent,Substitute a halo in the molecule CCC(=O)Nc1cnc(Cl)c(Cl)c1 with a hydroxyl.,CCC(=O)Nc1cnc(O)c(Cl)c1 -DelComponent,Modify the molecule amide by removing a O=C1CN(C(=O)C=Cc2ccc(OC(F)F)cc2OC(F)F)c2ccccc2N1.,O=C(C=Cc1ccc(OC(F)F)cc1OC(F)F)N1c2ccccc21 +DelComponent,Modify the molecule O=C1CN(C(=O)C=Cc2ccc(OC(F)F)cc2OC(F)F)c2ccccc2N1 by removing a amide.,O=C(C=Cc1ccc(OC(F)F)cc1OC(F)F)N1c2ccccc21 LogP,Modify the molecule c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cc(-c5cccc6ccccc56)nc5ccc(-c6cccc7ccccc67)cc45)c3)n2)cc1 to have a lower LogP value.,c1ccc(-c2ccnc(-c3cccc(-c4cc(-c5cccc6ccccc56)nc5ccc(-c6cccc7ccccc67)cc45)c3)n2)cc1 MR,Modify the molecule Cc1cc(-c2csc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)n2)ccc1F to increase its MR value.,Cc1cc(-c2csc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)n2)ccc1O QED,Optimize the molecule CCC(C)[NH2+]CC(=O)N(C)CC(=O)Nc1ccccc1 to have a higher QED value.,CCC(C)[NH2+]CC(=O)N(C)c1ccccc1 @@ -8230,7 +8230,7 @@ BondNum,"The molecule has 10 single bonds, 3 double bonds, 7 rotatable bonds, an FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 ketone group, 1 ester group, 2 thioether groups, and 1 sulfide group.",COC(=O)C([NH3+])(CSC(C)c1ccccc1)C(=O)C([NH3+])CC(=O)[O-] AddComponent,Please add a aldehyde to the molecule C#CCC(NC(=O)C[NH+]1CCOCC1)C(=O)NC(Cc1ccc(OC)cc1)C(=O)OCCCC.,C#CCC(NC(=O)C[NH+]1CCOCC1)C(=O)NC(Cc1ccc(OC)c(CC=O)c1)C(=O)OCCCC SubComponent,Modify the molecule Cc1ccccc1NC(=O)c1cccc(C)c1NC(=O)C(C)NC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)N3CCC(C)CC3)c2)CC1 by substituting a halo with a carboxyl.,Cc1ccccc1NC(=O)c1cccc(C)c1NC(=O)C(C)NC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(=O)[OH])c(C(=O)N3CCC(C)CC3)c2)CC1 -DelComponent,Remove a COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CC(=O)[O-])c(Cl)s1 from the molecule halo.,COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CC(=O)[O-])cs1 +DelComponent,Remove a halo from the molecule COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CC(=O)[O-])c(Cl)s1.,COc1ccccc1C(=O)c1cc(C)ccc1NC(=O)Nc1nc(CC(=O)[O-])cs1 LogP,Modify the molecule O=C(CCCc1cccnc1)NCc1ccc(Cl)cc1 to decrease its LogP value.,CC(=O)c1ccc(CNC(=O)CCCc2cccnc2)cc1 MR,Please optimize the molecule Cc1cccc(C[NH+]2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)c1 to have a lower MR value.,CC[NH+]1CCc2nnc(CCNC(=O)c3ccoc3)n2CC1 QED,Modify the molecule C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)nc2cc(C(=O)[O-])ccc2c1=O to have a higher QED value.,C=CCn1c(SCC(=O)Nc2cc3c(s2)CC(C)CC3)nc2cc(C(=O)[O-])ccc2c1=O @@ -8238,7 +8238,7 @@ AtomNum,"There is a molecule composed of 14 carbon atoms, 1 oxygen atom, and 2 n BondNum,"The molecule has 19 single bonds, 5 double bonds, 8 rotatable bonds, and 23 aromatic bonds.",CCCC(OC(=O)c1cc(-c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2)nc2ccccc12)C(=O)c1ccccc1 FunctionalGroup,The molecule has and 1 sulfide group.,Cc1c(-c2nnc3sc(-c4ccccn4)nn23)oc2ccccc12 AddComponent,Please add a thiol to the molecule CCC1CC1Nc1ccc(I)cc1[N+](=O)[O-].,O=[N+]([O-])c1cc(I)ccc1NC1CC1CCS -SubComponent,Modify the molecule hydroxyl by substituting a CC(=O)NCC1CC(C(O)[P+]([O-])(OCc2ccccc2)OCc2ccccc2)CC1OCc1ccccc1 with a nitro.,CC(=O)NCC1CC(C(NO)[P+]([O-])(OCc2ccccc2)OCc2ccccc2)CC1OCc1ccccc1 +SubComponent,Modify the molecule CC(=O)NCC1CC(C(O)[P+]([O-])(OCc2ccccc2)OCc2ccccc2)CC1OCc1ccccc1 by substituting a hydroxyl with a nitro.,CC(=O)NCC1CC(C(NO)[P+]([O-])(OCc2ccccc2)OCc2ccccc2)CC1OCc1ccccc1 DelComponent,Remove a halo from the molecule Cc1ccc(NC(=O)COC(=O)c2ccccc2S(C)=O)c(Cl)c1.,Cc1ccc(NC(=O)COC(=O)c2ccccc2S(C)=O)cc1 LogP,Please modify the molecule Cc1cccc(Nc2ccccc2Cl)c1 to increase its LogP value.,Cc1cccc(Nc2c(Cl)cccc2-c2ccccc2)c1 MR,Please modify the molecule O=C(c1ccc2c(c1)OCO2)c1cc2cccc(Br)c2o1 to decrease its MR value.,O=C(c1ccc2c(c1)OCO2)c1cc2ccccc2o1 @@ -8266,7 +8266,7 @@ BondNum,"Please generate a molecule with 13 single bonds, 6 rotatable bonds, and FunctionalGroup,"The molecule has 1 benzene ring group, 1 amine group, and 1 sulfone group.",CC(C)NS(=O)(=O)c1ccccc1[O-] AddComponent,Please add a hydroxyl to the molecule CCC(C)NC(=O)NC(=O)CSC12CC3CC(CC(C3)C1)C2.,CCC(C)NC(=O)NC(=O)C(O)SC12CC3CC(CC(C3)C1)C2 SubComponent,Please substitute a halo in the molecule COc1ccccc1CNC(=O)Cc1cc(Br)ccc1F with a nitro.,COc1ccccc1CNC(=O)Cc1cc(NO)ccc1F -DelComponent,Modify the molecule amine by removing a N#Cc1cccnc1NC1Cc2ccccc2C1.,N#Cc1cccnc1C1Cc2ccccc2C1 +DelComponent,Modify the molecule N#Cc1cccnc1NC1Cc2ccccc2C1 by removing a amine.,N#Cc1cccnc1C1Cc2ccccc2C1 LogP,Please optimize the molecule COc1ccc(Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)o2)cc1 to have a lower LogP value.,COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C(=O)[OH])ccc3Cl)o2)cc1 MR,Optimize the molecule O=C(COc1ccc(Cl)cc1CO)Nc1cccc(Cl)c1 to have a higher MR value.,CC(=O)Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(Cl)c1 QED,Modify the molecule O=C(Nc1ccn(-c2ccccc2F)n1)C1CCC(n2cnc3ccccc32)CC1 to have a lower QED value.,O=C(Nc1cc(O)n(-c2ccccc2F)n1)C1CCC(n2cnc3ccccc32)CC1 @@ -8274,7 +8274,7 @@ AtomNum,"The molecule has 14 carbon atoms, 1 oxygen atom, 2 nitrogen atoms, 2 su BondNum,"Please generate a molecule with 20 single bonds, 4 double bonds, 13 rotatable bonds, and 24 aromatic bonds.",CCOc1ccccc1NC(=O)C(CC)Sc1cccc(NC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1 FunctionalGroup,"The molecule consists of 1 hydroxyl group, and 1 amine group.",COC1CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)CO)n2)CC1 AddComponent,Please add a hydroxyl to the molecule COc1ccccc1Nc1cnn(C)c1.,COc1ccc(O)cc1Nc1cnn(C)c1 -SubComponent,Modify the molecule nitro by substituting a CCn1c(O)c(N=NC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21 with a halo.,CCn1c(O)c(N=NC(=O)c2ccccc2I=O)c2ccccc21 +SubComponent,Modify the molecule CCn1c(O)c(N=NC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21 by substituting a nitro with a halo.,CCn1c(O)c(N=NC(=O)c2ccccc2I=O)c2ccccc21 DelComponent,Remove a hydroxyl from the molecule CCCC(NC(=O)C1CC2(C[NH+]1C(O)C(NC(=O)OC(C)(C)C)C(C)(C)C)SCCCS2)C(O)C(O)[NH2+]CC(=O)OC.,CCCC(NC(=O)C1CC2(C[NH+]1C(O)C(NC(=O)OC(C)(C)C)C(C)(C)C)SCCCS2)C(O)C[NH2+]CC(=O)OC LogP,Modify the molecule CCCS(=O)(=O)NCc1cn2c([nH+]1)CCCC2 to decrease its LogP value.,CCCS(=O)(=O)NCc1[nH+]c2n(c1O)CCCC2 MR,Please optimize the molecule CCOCCN1CC(c2ccccc2)[NH2+]CC1C(C)(C)C to have a lower MR value.,CCOCCN1CC[NH2+]CC1C(C)(C)C @@ -8283,7 +8283,7 @@ AtomNum,"The molecule consists of 23 carbon atoms, 3 oxygen atoms, 4 nitrogen at BondNum,"The molecule consists of 23 single bonds, 1 double bond, 8 rotatable bonds, and 6 aromatic bonds.",COCC1(C(=O)N2CCN(CC[NH+](C)Cc3ccccc3)CC2)CC[NH2+]CC1 FunctionalGroup,"There is a molecule composed of 1 amide group, and 1 sulfide group.",Cc1ccnc(OCCC2COC3CN(C(=O)c4cccs4)CC23)n1 AddComponent,Add a benzene ring to the molecule Cc1c(C(=O)N2CCN(c3ccccc3O)CC2)oc2c1C(=O)CC(C)(C)C2.,Cc1c(C(=O)N2CCN(c3ccccc3O)CC2c2ccccc2)oc2c1C(=O)CC(C)(C)C2 -SubComponent,Substitute a COC(=O)CNc1ccc(C=C2Sc3ccc(S(=O)(=O)Cc4c(Br)cccc4Br)cc3NC2=O)cc1 in the molecule halo with a carboxyl.,COC(=O)CNc1ccc(C=C2Sc3ccc(S(=O)(=O)Cc4c(Br)cccc4C(=O)[OH])cc3NC2=O)cc1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,COC(=O)CNc1ccc(C=C2Sc3ccc(S(=O)(=O)Cc4c(Br)cccc4C(=O)[OH])cc3NC2=O)cc1 DelComponent,Remove a halo from the molecule Cc1ccc(NC(=O)N2CC(C(=O)[O-])C(C(F)(F)F)C2)c(C)n1.,Cc1ccc(NC(=O)N2CC(C(=O)[O-])C(C(F)F)C2)c(C)n1 LogP,Optimize the molecule Cc1ccc(Cc2nc(C)c(Br)c(N)n2)cc1 to have a lower LogP value.,Cc1ccc(Cc2nc(C)c(S)c(N)n2)cc1 MR,Modify the molecule CCc1c(C)nn(-c2ccc(N)cc2)c1Cl to have a lower MR value.,CCc1cn(-c2ccc(N)cc2)nc1C @@ -8301,8 +8301,8 @@ AtomNum,"Please generate a molecule composed of 22 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule with 20 single bonds, 4 rotatable bonds, and 5 aromatic bonds.",Cn1c(C2COCCO2)nnc1N1CCCN(CC(F)F)CC1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 hydroxyl group, 1 amide group, and 1 halo group.",Cc1nc(-c2nc(C3=CCC=C(OC(C)(F)P)C=C3)no2)nn1Cc1cccc(C(=O)NC(C)(C)CO)c1 AddComponent,Modify the molecule CC(C)CCC(=O)N1CCCc2cc(N)ccc21 by adding a benzene ring.,CC(C)CCC(=O)N1CCCc2c1ccc(N)c2-c1ccccc1 -SubComponent,Please substitute a Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC3c2nnc(-c3cccc(F)c3)o2)cc1F in the molecule halo with a thiol.,Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC3c2nnc(-c3cccc(S)c3)o2)cc1F -DelComponent,Remove a Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3Cl)c2NC(=O)C(C)C)cc1 from the molecule benzene ring.,Cc1ccc(-n2nc(C)c(=O)c(Cl)c2NC(=O)C(C)C)cc1 +SubComponent,Please substitute a halo in the molecule Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC3c2nnc(-c3cccc(F)c3)o2)cc1F with a thiol.,Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC3c2nnc(-c3cccc(S)c3)o2)cc1F +DelComponent,Remove a benzene ring from the molecule Cc1ccc(-n2nc(C)c(=O)c(-c3ccccc3Cl)c2NC(=O)C(C)C)cc1.,Cc1ccc(-n2nc(C)c(=O)c(Cl)c2NC(=O)C(C)C)cc1 LogP,Please modify the molecule CC=C(C=CC=C(C)C)CC(C)C to decrease its LogP value.,CC(C)=CC=CC(=CCO)CC(C)C MR,Optimize the molecule CCCOc1ccc(C(OC(c2ccc(Cl)cc2)c2ccc(OCCC)cc2)c2ccc(Cl)cc2)cc1 to have a lower MR value.,CCCOc1ccc(C(Cl)OC(c2ccc(Cl)cc2)c2ccc(OCCC)cc2)cc1 QED,Please modify the molecule COCCOCCCNC(=O)OC(c1ccccc1)C1NC(=O)c2nc(sc2C)C(CC(N)=O)NC(=O)c2csc(n2)-c2ccc(-c3nc(C(N)=O)cs3)nc2-c2csc(n2)-c2csc(n2)C2C(C)C(O)CN2C(=O)C(Cc2ccc(O)cc2)NC(=O)c2csc1n2 to increase its QED value.,COCCOCCCNC(=O)OC(c1ccccc1)C1NC(=O)c2nc(sc2C)C(CC(N)=O)NC(=O)c2csc(n2)-c2ccc(-c3nc(C(N)=O)cs3)nc2-c2csc(n2)-c2csc(n2)C2C(C)C(O)CN2C(=O)C(Cc2ccc(O)cc2)NC(=O)c2nc1sc2N @@ -8311,7 +8311,7 @@ BondNum,"There is a molecule composed of 10 single bonds, 5 rotatable bonds, and FunctionalGroup,"There is a molecule with 1 benzene ring group, and 2 halo groups.",O=C([O-])C[NH2+]CC1CCC[NH+](Cc2ccc(Cl)cc2Cl)C1 AddComponent,Modify the molecule Cc1ncn(CC(=O)N(CCC[NH+](C)C)c2nc3ccc(F)cc3s2)c(=O)c1C by adding a hydroxyl.,Cc1nc(O)n(CC(=O)N(CCC[NH+](C)C)c2nc3ccc(F)cc3s2)c(=O)c1C SubComponent,Please substitute a halo in the molecule Cc1cc(C(=O)Nc2cc(F)ccc2C)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cc(C(N)=O)ccc2C)CC1 with a thiol.,Cc1cc(C(=O)Nc2cc(S)ccc2C)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cc(C(N)=O)ccc2C)CC1 -DelComponent,Remove a Cc1nn(C)cc1CNc1nc2c(s1)CCC2C(=O)[O-] from the molecule amine.,Cc1nn(C)cc1Cc1nc2c(s1)CCC2C(=O)[O-] +DelComponent,Remove a amine from the molecule Cc1nn(C)cc1CNc1nc2c(s1)CCC2C(=O)[O-].,Cc1nn(C)cc1Cc1nc2c(s1)CCC2C(=O)[O-] LogP,Optimize the molecule Cc1cccc(C)c1NC(C)C(=O)O[Sn](C)(C)C to have a higher LogP value.,Cc1ccc(-c2ccccc2)c(C)c1NC(C)C(=O)O[Sn](C)(C)C MR,Optimize the molecule CN(C)c1nc(COc2ccc(CO)nc2)ns1 to have a lower MR value.,Cc1ccc(OCc2nsc(N(C)C)n2)cn1 QED,Please modify the molecule CC1=C2OC=C(CCO)c3ccc(C)c(c32)C(=O)C1=O to decrease its QED value.,CC1=C2OC=C(CCNO)c3ccc(C)c(c32)C(=O)C1=O @@ -8320,7 +8320,7 @@ BondNum,"Please generate a molecule composed of 14 single bonds, 1 double bond, FunctionalGroup,There is a molecule consisting of and 1 amine group.,COC1(c2noc(-c3ccncc3N)n2)CCCCCC1 AddComponent,Add a hydroxyl to the molecule CON=C1CCn2c1c(C)c1ccccc12.,CON=C1CCn2c1c(C)c1ccc(O)cc12 SubComponent,Please substitute a halo in the molecule CCC[NH2+]C(C)c1ccc(Br)cc1OC(C)CC with a nitro.,CCC[NH2+]C(C)c1ccc(NO)cc1OC(C)CC -DelComponent,Modify the molecule halo by removing a Cc1cc(OCC(=O)[O-])ccc1NC(=O)C1CC1c1cccc(F)c1F.,Cc1cc(OCC(=O)[O-])ccc1NC(=O)C1CC1c1cccc(F)c1 +DelComponent,Modify the molecule Cc1cc(OCC(=O)[O-])ccc1NC(=O)C1CC1c1cccc(F)c1F by removing a halo.,Cc1cc(OCC(=O)[O-])ccc1NC(=O)C1CC1c1cccc(F)c1 LogP,Modify the molecule NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(Cc1ccc(O)cc1)C(N)=O to have a lower LogP value.,NC(=[NH2+])NCCCC(NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(=O)[O-])NC(=O)C(CCCC[NH3+])NC(=O)C1CCCN1C(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CCCC[NH3+])NC(=O)C(CO)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CO)C(N)=O MR,Optimize the molecule COc1ccccc1N1C(=O)CC([NH+](CCCl)CCCl)C1=O to have a lower MR value.,COc1ccccc1N1C(=O)CC([NH+](CCCl)CCC#N)C1=O QED,Modify the molecule COc1nc(C(F)F)c(O)cc1CC(=O)[O-] to increase its QED value.,COc1nc(C(F)F)c(O)cc1C(C(=O)[O-])c1ccccc1 @@ -8337,8 +8337,8 @@ AtomNum,"The molecule contains 15 carbon atoms, and 3 nitrogen atoms.",CCn1nc(C) BondNum,"Please generate a molecule with 11 single bonds, 1 double bond, 2 rotatable bonds, and 6 aromatic bonds.",Nc1ccc(C(=O)N2CCCC2CO)cc1O FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 3 amine groups, and 1 halo group.",CCc1nc(NN)c(C)c(Nc2ccc(Cl)c(OC)c2)n1 AddComponent,Modify the molecule CCC([NH2+]C1CC2CCC1O2)c1cccc([N+](=O)[O-])c1 by adding a aldehyde.,CCC([NH2+]C1CC2CCC1O2)c1ccc(CC=O)c([N+](=O)[O-])c1 -SubComponent,Modify the molecule hydroxyl by substituting a CCN(CCO)S(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1 with a halo.,CCN(CCCl)S(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1 -DelComponent,Modify the molecule amine by removing a CCCCCCCCCC[NH+]1CCCCC1C(N)=S.,CCCCCCCCCC[NH+]1CCCCC1C=S +SubComponent,Modify the molecule CCN(CCO)S(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1 by substituting a hydroxyl with a halo.,CCN(CCCl)S(=O)(=O)c1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1 +DelComponent,Modify the molecule CCCCCCCCCC[NH+]1CCCCC1C(N)=S by removing a amine.,CCCCCCCCCC[NH+]1CCCCC1C=S LogP,Modify the molecule CC(C)CC(NC(=O)C([NH3+])CS)C(=O)NC(C)C(=O)NC(C)C(=O)[O-] to decrease its LogP value.,CC(C)CC(NC(=O)C([NH3+])CC(=O)[OH])C(=O)NC(C)C(=O)NC(C)C(=O)[O-] MR,Optimize the molecule CC(O)C(F)CC1CCCOC1 to have a lower MR value.,CC(O)CCC1CCCOC1 QED,Modify the molecule CC1CCCCC1NC(=O)C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1 to decrease its QED value.,CC1CCCCC1NC(=O)C[NH+]1CCN(C(=O)c2ccc(Cl)cc2O)CC1 @@ -8346,7 +8346,7 @@ AtomNum,"There is a molecule composed of 25 carbon atoms, 3 oxygen atoms, 4 nitr BondNum,"The molecule contains 14 single bonds, 3 double bonds, 10 rotatable bonds, and 21 aromatic bonds.",COc1c(C(=O)NCCC[NH2+]C(C)C)sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 FunctionalGroup,"There is a molecule with 1 amide group, and 1 amine group.",CCCNC(=O)CCNc1cc(C(=O)[O-])cc(CC)n1 AddComponent,Modify the molecule CC1(C(=O)[O-])CCC(c2nc(Br)c3c(N)nccn23)CC1 by adding a benzene ring.,CC1(C(=O)[O-])CCC(c2nc(Br)c3c(N)ncc(-c4ccccc4)n23)CC1 -SubComponent,Substitute a CCCC1CCC(COc2ccc(OCc3ccc(OCC)c(F)c3F)c(F)c2F)CC1(F)F in the molecule halo with a carboxyl.,CCCC1CCC(COc2ccc(OCc3ccc(OCC)c(C(=O)[OH])c3F)c(F)c2F)CC1(F)F +SubComponent,Substitute a halo in the molecule with a carboxyl.,CCCC1CCC(COc2ccc(OCc3ccc(OCC)c(C(=O)[OH])c3F)c(F)c2F)CC1(F)F DelComponent,Modify the molecule O=C(CCc1ccccc1)N1CCC(O)C(O)(C[NH+]2CC(O)C2)C1 by removing a amide.,OC1C[NH+](CC2(O)CC(Cc3ccccc3)CC2O)C1 LogP,Optimize the molecule CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)CSc2ccccc2C)c1 to have a higher LogP value.,CCN(CC)S(=O)(=O)c1ccc([O-])c(Sc2ccccc2C)c1 MR,Modify the molecule O=C(NC1(C(F)(F)F)CC1)c1cc(C(F)(F)F)ccc1Br to increase its MR value.,N#CC(F)(F)C1(NC(=O)c2cc(C(F)(F)F)ccc2Br)CC1 @@ -8355,8 +8355,8 @@ AtomNum,"Please generate a molecule composed of 18 carbon atoms, and 2 nitrogen BondNum,"The molecule consists of 12 single bonds, 1 double bond, 4 rotatable bonds, and 10 aromatic bonds.",Cn1nc(C(=O)NCC2CC(F)C[NH2+]2)cc1-c1cccs1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 aldehyde group, 1 ester group, and 1 nitrile group.",CCc1c(C(=O)OC(C)(C)C)[nH]c(C=O)c1-c1ccccc1C#N AddComponent,Add a amine to the molecule CC[NH2+]C(Cc1ccsc1)c1c(Cl)cnn1CC.,CC[NH2+]C(Cc1csc(N)c1)c1c(Cl)cnn1CC -SubComponent,Modify the molecule halo by substituting a COc1ccc(C=C2N=C(C=Cc3cccc(Cl)c3Cl)OC2=O)cc1OC with a aldehyde.,CC(=O)c1cccc(C=CC2=NC(=Cc3ccc(OC)c(OC)c3)C(=O)O2)c1Cl -DelComponent,Remove a CC1CCCC1C[NH2+]Cc1ccc(O)cc1O from the molecule benzene ring.,CC1CCCC1C[NH2+]COO +SubComponent,Modify the molecule COc1ccc(C=C2N=C(C=Cc3cccc(Cl)c3Cl)OC2=O)cc1OC by substituting a halo with a aldehyde.,CC(=O)c1cccc(C=CC2=NC(=Cc3ccc(OC)c(OC)c3)C(=O)O2)c1Cl +DelComponent,Remove a benzene ring from the molecule CC1CCCC1C[NH2+]Cc1ccc(O)cc1O.,CC1CCCC1C[NH2+]COO LogP,Modify the molecule Cc1cc2ncc3c(n2n1)C(=Cc1ccccc1)CCC3 to have a lower LogP value.,C=C1CCCc2cnc3cc(C)nn3c21 MR,Modify the molecule CCCC1(CCC)NC(=O)N(Cc2noc(-c3ccccc3Cl)n2)C1=O to have a higher MR value.,CCCC1(C(C#N)CC)NC(=O)N(Cc2noc(-c3ccccc3Cl)n2)C1=O QED,Modify the molecule CC(Nc1ccc(F)cc1F)c1ccc(S(N)(=O)=O)cc1 to have a lower QED value.,CC(Nc1ccc(C(=O)[OH])cc1F)c1ccc(S(N)(=O)=O)cc1 @@ -8365,7 +8365,7 @@ BondNum,"There is a molecule composed of 19 single bonds, 1 double bond, 3 rotat FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 sulfone group.",CCCCCCCCc1ccc(CS(=O)(=O)[O-])cc1 AddComponent,Modify the molecule C[NH2+]CC1CC[NH+](CCOC(F)(F)F)CC1 by adding a hydroxyl.,OC[NH2+]CC1CC[NH+](CCOC(F)(F)F)CC1 SubComponent,Please substitute a nitrile in the molecule CN(c1cc(Cl)ccc1C#N)C1CCC(=O)CC1 with a hydroxyl.,CN(c1cc(Cl)ccc1O)C1CCC(=O)CC1 -DelComponent,Modify the molecule amide by removing a CC(C)(C)OC(=O)Nc1nc(CCN(C(=O)OC(C)(C)C)c2ccc(NC(=O)C3=C(c4ccc(C(F)(F)F)cc4)CCCC3)cn2)cs1.,CC(C)(C)OC(=O)Nc1nc(CCN(C(=O)OC(C)(C)C)c2ccc(C3CCCC3c3ccc(C(F)(F)F)cc3)cn2)cs1 +DelComponent,Modify the molecule CC(C)(C)OC(=O)Nc1nc(CCN(C(=O)OC(C)(C)C)c2ccc(NC(=O)C3=C(c4ccc(C(F)(F)F)cc4)CCCC3)cn2)cs1 by removing a amide.,CC(C)(C)OC(=O)Nc1nc(CCN(C(=O)OC(C)(C)C)c2ccc(C3CCCC3c3ccc(C(F)(F)F)cc3)cn2)cs1 LogP,Modify the molecule COc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2C#N)CC1 to increase its LogP value.,COc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2Br)CC1 MR,Please modify the molecule O=C(Nc1cc(-n2cccn2)ncn1)c1ccccc1Cl to increase its MR value.,CC(=O)c1ccccc1C(=O)Nc1cc(-n2cccn2)ncn1 QED,Optimize the molecule O=C([O-])CN(C(=O)c1ccc(F)c(F)c1F)C1CCCC1 to have a lower QED value.,CC(=O)c1ccc(C(=O)N(CC(=O)[O-])C2CCCC2)c(F)c1F @@ -8382,7 +8382,7 @@ AtomNum,"There is a molecule consisting of 36 carbon atoms, 2 oxygen atoms, and BondNum,"Please generate a molecule composed of 9 single bonds, 1 double bond, 8 rotatable bonds, and 12 aromatic bonds.",CCC(=O)c1ccc(NCCCOc2ccccc2)cc1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amine group, and 1 sulfide group.",NC(=S)c1ccccc1N1CCc2sccc2C1 AddComponent,Add a thiol to the molecule OC(C[NH2+]C(c1ccc(F)cc1)C1CC1)c1ccsc1.,OC(C[NH2+]C(c1ccc(F)c(S)c1)C1CC1)c1ccsc1 -SubComponent,Substitute a O=C(c1ccc(F)cc1Cl)N1CCN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CC1 in the molecule halo with a nitro.,ONc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])CC2)c(Cl)c1 +SubComponent,Substitute a halo in the molecule with a nitro.,ONc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])CC2)c(Cl)c1 DelComponent,Please remove a amine from the molecule CCCn1cc(S(=O)(=O)NCc2cncs2)c(N)n1.,CCCn1cc(S(=O)(=O)NCc2cncs2)cn1 LogP,Please optimize the molecule CC1(C)C(C[NH3+])CC[NH+]1Cc1cccnc1 to have a lower LogP value.,CC1(CC(=O)O)C(C[NH3+])CC[NH+]1Cc1cccnc1 MR,Please modify the molecule COc1cc(C=O)ccc1OCC(=O)OCC(=O)NCc1ccccc1 to decrease its MR value.,COc1cc(C=O)ccc1OCC(=O)OCc1ccccc1 @@ -8391,8 +8391,8 @@ AtomNum,"Please generate a molecule composed of 14 carbon atoms, 1 oxygen atom, BondNum,"There is a molecule consisting of 20 single bonds, 2 double bonds, 6 rotatable bonds, and 6 aromatic bonds.",Cc1cnccc1OC1CCN(C(=O)CNC(=O)CC2CCCC2)CC1 FunctionalGroup,The molecule consists of and 1 amide group.,O=C(Nc1cccc2c1OCO2)C1CCC[NH2+]1 AddComponent,Modify the molecule CS(=O)(=O)ON=C(Cl)c1ccccc1Cl by adding a aldehyde.,CS(=O)(=O)ON=C(Cl)c1cc(CC=O)ccc1Cl -SubComponent,Modify the molecule halo by substituting a Cn1ncc(N)c1NC(=O)c1ccccc1I with a carboxyl.,Cn1ncc(N)c1NC(=O)c1ccccc1C(=O)[OH] -DelComponent,Remove a CCc1ccsc1-c1sc(C(=O)[O-])c(N)c1CC from the molecule amine.,CCc1ccsc1-c1sc(C(=O)[O-])cc1CC +SubComponent,Modify the molecule Cn1ncc(N)c1NC(=O)c1ccccc1I by substituting a halo with a carboxyl.,Cn1ncc(N)c1NC(=O)c1ccccc1C(=O)[OH] +DelComponent,Remove a amine from the molecule CCc1ccsc1-c1sc(C(=O)[O-])c(N)c1CC.,CCc1ccsc1-c1sc(C(=O)[O-])cc1CC LogP,Please optimize the molecule CCc1cc(C(=O)[O-])cc(NCc2cccc(CO)c2)n1 to have a higher LogP value.,CCc1cc(C(=O)[O-])cc(NCc2cccc(C)c2)n1 MR,Please optimize the molecule COC(=O)c1ccc(C(=O)OCC(=O)NC(C)(C#N)C2CC2)cc1 to have a higher MR value.,COC(=O)c1ccc(C(=O)OCC(=O)NC(C)(C#N)C2CC2)cc1O QED,Please modify the molecule O=c1cc(-c2c[nH]c3ncc(C4=CCOCC4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1 to decrease its QED value.,O=c1cc(-c2c[nH]c3ncc(C4=CCOCC4)cc23)ccn1Cc1ccc(S)c(Cl)c1 @@ -8400,8 +8400,8 @@ AtomNum,"There is a molecule composed of 14 carbon atoms, 1 oxygen atom, and 4 n BondNum,"The molecule consists of 5 single bonds, 1 double bond, 2 rotatable bonds, and 17 aromatic bonds.",O=C([O-])c1cc(-c2cc(F)cc(Cl)c2)nc2ccccc12 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 2 ketone groups, and 1 amine group.",NC1([NH3+])C=CC([NH2+]Cc2ccccc2)(C2CCCCC2)C2=C1C(=O)c1ccccc1C2=O AddComponent,Please add a benzene ring to the molecule CC(C)OC1=C([O-])C(C(O)CO)OC1=O.,CC(C)OC1=C([O-])C(C(O)(CO)c2ccccc2)OC1=O -SubComponent,Modify the molecule halo by substituting a C[NH+](C)C1CCN(c2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)c(F)c2)C1 with a aldehyde.,CC(=O)c1ccc(-c2cc3ncn(-c4ccc(N5CCC([NH+](C)C)C5)cc4F)c(=O)c3s2)cc1 -DelComponent,Please remove a NC(=O)N[Si](O)NC(N)=O from the molecule hydroxyl.,NC(=O)N[Si]NC(N)=O +SubComponent,Modify the molecule C[NH+](C)C1CCN(c2ccc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)c(F)c2)C1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(-c2cc3ncn(-c4ccc(N5CCC([NH+](C)C)C5)cc4F)c(=O)c3s2)cc1 +DelComponent,Please remove a hydroxyl from the molecule NC(=O)N[Si](O)NC(N)=O.,NC(=O)N[Si]NC(N)=O LogP,Please optimize the molecule Clc1ccc(Cl)c(CSc2ncn[nH]2)c1 to have a lower LogP value.,CC(=O)c1ccc(Cl)c(CSc2ncn[nH]2)c1 MR,Please modify the molecule CCCCCCNC(=O)c1ccc(OCC(O)C[NH2+]C(C)(C)C)c(Cl)c1 to increase its MR value.,CCCCCCNC(=O)c1ccc(OCC(O)C(O)[NH2+]C(C)(C)C)c(Cl)c1 QED,Modify the molecule CCCCOc1cccc(C2C(c3ccc(OCCC)c(OC)c3)=C(O)C(=O)N2c2ccc3ccccc3c2)c1 to decrease its QED value.,CCCCOc1cccc(C2C(c3ccc(OCCC)c(OC)c3)=C(I)C(=O)N2c2ccc3ccccc3c2)c1 @@ -8410,7 +8410,7 @@ BondNum,"The molecule has 8 single bonds, 4 rotatable bonds, and 11 aromatic bon FunctionalGroup,"There is a molecule with 1 benzene ring group, 2 halo groups, and 1 sulfide group.",[NH3+]C(c1ccccc1Cl)c1csc2c(Br)cccc12 AddComponent,Modify the molecule CC1NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)C2(CC[NH+](Cc3ccccn3)CC2)Oc2ccc(cc2)OCCNC1=O by adding a hydroxyl.,CC1NC(=O)C2(CC[NH+](Cc3ccccn3)CC2)Oc2ccc(cc2)OCCNC(=O)C(CO)NC(=O)C(Cc2ccccc2)NC1=O SubComponent,Please substitute a halo in the molecule Nc1cnc(Cl)c(C(=O)Nc2cc(Cl)ncn2)c1 with a hydroxyl.,Nc1cnc(O)c(C(=O)Nc2cc(Cl)ncn2)c1 -DelComponent,Modify the molecule halo by removing a CCCCN1CC[NH+]=C1CN(Cc1ccccc1)c1ccc(C(F)(F)F)cc1.,CCCCN1CC[NH+]=C1CN(Cc1ccccc1)c1ccc(C(F)F)cc1 +DelComponent,Modify the molecule CCCCN1CC[NH+]=C1CN(Cc1ccccc1)c1ccc(C(F)(F)F)cc1 by removing a halo.,CCCCN1CC[NH+]=C1CN(Cc1ccccc1)c1ccc(C(F)F)cc1 LogP,Modify the molecule CC(=NNC(=O)CN1C(=O)COc2ccc(Cl)cc21)c1ccc(Br)cc1 to decrease its LogP value.,CC(=O)c1ccc2c(c1)N(CC(=O)NN=C(C)c1ccc(Br)cc1)C(=O)CO2 MR,Modify the molecule Cc1cc(C)c(CC(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)c(C)c1 to increase its MR value.,Cc1cc(C)c(CC(=O)N2CCN(c3nc4ccc(C#N)cc4s3)CC2)c(C)c1 QED,Optimize the molecule CCOc1ccc(Oc2ccccc2NC(=O)c2cccnc2)cc1 to have a lower QED value.,CCOOc1ccccc1NC(=O)c1cccnc1 @@ -8418,8 +8418,8 @@ AtomNum,"The molecule is composed of 10 carbon atoms, 2 oxygen atoms, 1 nitrogen BondNum,"There is a molecule consisting of 11 single bonds, 1 double bond, 1 rotatable bond, and 5 aromatic bonds.",O=C(Nc1ccsc1Cl)N1CCCSCC1 FunctionalGroup,"The molecule is composed of 1 hydroxyl group, 1 amide group, and 2 halo groups.",Cc1c[n+](O)c(Cn2ccc3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c(C)c1Cl AddComponent,Please add a carboxyl to the molecule CNC(=O)Oc1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)c[nH]3)cc2)ccn1.,CNC(=O)Oc1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)c[nH]3)cc2C(=O)O)ccn1 -SubComponent,Modify the molecule halo by substituting a COCCOc1cc(Br)cc(COC)c1 with a hydroxyl.,COCCOc1cc(O)cc(COC)c1 -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(C2CC(=O)N3N=C(C)c4ccc(OC)c5ccc2c3c45)cc1.,COc1ccc2c3c4c(ccc13)C(OC)CC(=O)N4N=C2C +SubComponent,Modify the molecule COCCOc1cc(Br)cc(COC)c1 by substituting a halo with a hydroxyl.,COCCOc1cc(O)cc(COC)c1 +DelComponent,Modify the molecule COc1ccc(C2CC(=O)N3N=C(C)c4ccc(OC)c5ccc2c3c45)cc1 by removing a benzene ring.,COc1ccc2c3c4c(ccc13)C(OC)CC(=O)N4N=C2C LogP,Optimize the molecule O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(F)cc1Cl to have a lower LogP value.,O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)NCc1ccccc1Cl MR,Please optimize the molecule CCOc1cccc(C[NH+]2C3CCNC(=O)C3C(c3cccc(Cl)c3F)C2C(=O)Nc2cccc(Cl)c2)c1 to have a lower MR value.,CCOc1cccc(C[NH+]2C3CCNC(=O)C3C(c3cccc(Cl)c3F)C2C(=O)NCl)c1 QED,Optimize the molecule NC(=O)CC(O)C(=O)NCc1ccc(F)cc1 to have a lower QED value.,NC(=O)CC(O)C(=O)NCF @@ -8428,7 +8428,7 @@ BondNum,"There is a molecule consisting of 14 single bonds, 4 double bonds, 5 ro FunctionalGroup,"Please generate a molecule with 1 benzene ring group, and 1 hydroxyl group.",CCC(C)(O)C(Oc1ccccc1)n1cncn1 AddComponent,Modify the molecule COC(=O)C1CC([NH2+]Cc2[nH]nc3cccc(OCc4ccc(C(C)(C)C)cc4)c23)CN1 by adding a benzene ring.,COC(=O)C1CC([NH2+]Cc2[nH]nc3cc(-c4ccccc4)cc(OCc4ccc(C(C)(C)C)cc4)c23)CN1 SubComponent,Modify the molecule Fc1ccc(Cl)cc1-c1cc(Nc2ccncn2)c2ccccc2n1 by substituting a halo with a hydroxyl.,Oc1ccc(Cl)cc1-c1cc(Nc2ccncn2)c2ccccc2n1 -DelComponent,Modify the molecule halo by removing a CSCCC(NC(=O)CSc1ccc(F)c(F)c1)C(=O)[O-].,CSCCC(NC(=O)CSc1ccc(F)cc1)C(=O)[O-] +DelComponent,Modify the molecule CSCCC(NC(=O)CSc1ccc(F)c(F)c1)C(=O)[O-] by removing a halo.,CSCCC(NC(=O)CSc1ccc(F)cc1)C(=O)[O-] LogP,Please modify the molecule C[Si](C)(C)c1ccc2ccoc2c1Oc1cccc(Br)c1 to decrease its LogP value.,CC(=O)c1cccc(Oc2c([Si](C)(C)C)ccc3ccoc23)c1 MR,Optimize the molecule C[NH2+]Cc1cc(F)ccc1OCCC[NH+](C)C to have a higher MR value.,C[NH2+]Cc1cc(S)ccc1OCCC[NH+](C)C QED,Modify the molecule CN(CC1CCC[NH+]1C)C(=O)N1CCCC1C(=O)[O-] to have a higher QED value.,CN(CC1(c2ccccc2)CCC[NH+]1C)C(=O)N1CCCC1C(=O)[O-] @@ -8436,8 +8436,8 @@ AtomNum,"Please generate a molecule consisting 12 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule consisting of 28 single bonds, 9 double bonds, and 1 rotatable bond.",CC1=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C(O)C(C)CCCC2=C(C)C(=O)C=C(NC1=O)C2=O FunctionalGroup,"The molecule has 1 benzene ring group, 1 amide group, and 1 halo group.",CCC(=O)N1CCOC(c2cccc(Cl)c2)C1 AddComponent,Modify the molecule Cc1ccccc1NC(=O)c1cc(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3cccc(C(=O)N4CCC(C)CC4)c3C)CC2)ccc1Cl by adding a aldehyde.,Cc1ccccc1NC(=O)c1cc(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3cccc(C(=O)N4CCC(C)CC4)c3C)C(CC=O)C2)ccc1Cl -SubComponent,Substitute a C=CCCOCCNc1nnc(C(F)(F)F)s1 in the molecule halo with a nitro.,C=CCCOCCNc1nnc(C(F)(F)NO)s1 -DelComponent,Modify the molecule amide by removing a CCCN1C(=O)C2CCC1CN(C(=O)c1c(F)ccc(OC)c1F)C2.,CCCN1C(=O)C2CCC1C(c1(F)c(OC)ccc-1F)C2 +SubComponent,Substitute a halo in the molecule with a nitro.,C=CCCOCCNc1nnc(C(F)(F)NO)s1 +DelComponent,Modify the molecule CCCN1C(=O)C2CCC1CN(C(=O)c1c(F)ccc(OC)c1F)C2 by removing a amide.,CCCN1C(=O)C2CCC1C(c1(F)c(OC)ccc-1F)C2 LogP,Modify the molecule CSc1ccc(OCCCN=[N+]=[N-])cc1 to decrease its LogP value.,CSOCCCN=[N+]=[N-] MR,Please optimize the molecule CCC(C)S(=O)c1c(C(Cl)(Cl)Cl)ccc(C(=O)[O-])c1C to have a lower MR value.,CCC(C)[SH](=O)(CC(Cl)(Cl)Cl)C(=O)[O-] QED,Please optimize the molecule O=C(c1ccc(=O)[nH]c1)N1CCCC(CCc2cccc(C(F)(F)F)c2)C1 to have a higher QED value.,O=C(c1ccc(=O)[nH]c1)N1CCCC(CCC(F)(F)F)C1 @@ -8446,7 +8446,7 @@ BondNum,"The molecule contains 16 single bonds, 2 double bonds, 3 rotatable bond FunctionalGroup,"The molecule has 1 benzene ring group, 2 thioether groups, and 1 sulfide group.",CSCC(C)[NH2+]CC(C(=O)[O-])c1ccccc1 AddComponent,Add a thiol to the molecule Cc1nnn(-c2nonc2N)c1C(=O)NN=C1CCC(c2ccccc2)CC1.,Cc1nnn(-c2nonc2N)c1C(=O)NN=C1CCC(c2cccc(S)c2)CC1 SubComponent,Substitute a halo in the molecule CC=CC(F)=CC(=Cc1cc(=O)n(Cc2cccc(C(=O)[O-])c2)c(C)n1)NC(=O)C(C)(C)C with a hydroxyl.,CC=CC(O)=CC(=Cc1cc(=O)n(Cc2cccc(C(=O)[O-])c2)c(C)n1)NC(=O)C(C)(C)C -DelComponent,Modify the molecule amine by removing a C#CC(C)NS(=O)(=O)c1c(C)cc(C)c(N)c1C.,C#CC(C)NS(=O)(=O)c1c(C)cc(C)cc1C +DelComponent,Modify the molecule C#CC(C)NS(=O)(=O)c1c(C)cc(C)c(N)c1C by removing a amine.,C#CC(C)NS(=O)(=O)c1c(C)cc(C)cc1C LogP,Modify the molecule Cc1nn(C)c(C)c1-c1cc(C(=O)NC(C)c2cccc(Cl)c2)[nH]n1 to decrease its LogP value.,Cc1nn(C)c(C)c1-c1cc(C(=O)NC(C)c2cccc(C(=O)[OH])c2)[nH]n1 MR,Optimize the molecule Oc1c(-c2cccc(I)c2)cc(Cl)c2cccnc12 to have a lower MR value.,Clc1cc(-c2cccc(I)c2)cc2ncccc12 QED,Please modify the molecule CCCCC(=O)NCCCN(C(=O)c1ccccc1)c1ccc(F)cc1 to decrease its QED value.,CCCCC(=O)NCCCN(C(=O)c1ccccc1)c1ccc(S)cc1 @@ -8464,7 +8464,7 @@ BondNum,"Please generate a molecule composed of 9 single bonds, 5 rotatable bond FunctionalGroup,"The molecule contains 1 ester group, 1 halo group, 2 thioether groups, and 1 sulfide group.",CCSCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=S)CC1F AddComponent,Add a hydroxyl to the molecule COc1ccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1.,Cn1c(=O)c2c(nc(OCc3ccc(OCO)cc3)n2C)n(C)c1=O SubComponent,Please substitute a halo in the molecule CC(C)(O)C1CCCN1C(=O)c1cc(-c2ccccc2Cl)n[nH]1 with a hydroxyl.,CC(C)(O)C1CCCN1C(=O)c1cc(-c2ccccc2O)n[nH]1 -DelComponent,Modify the molecule benzene ring by removing a CCOc1cc(C([O-])=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccccc2OC)ccc1Cl.,CCOc1cc(C([O-])=C2C(=O)C(=O)N(Cc3cccnc3)C2OC)ccc1Cl +DelComponent,Modify the molecule CCOc1cc(C([O-])=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccccc2OC)ccc1Cl by removing a benzene ring.,CCOc1cc(C([O-])=C2C(=O)C(=O)N(Cc3cccnc3)C2OC)ccc1Cl LogP,Optimize the molecule CCCCCCCCCCCCCCCCCC=CCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC(C)CC to have a higher LogP value.,CCCCCCCCCCCCCCCCCC=CCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC(C)CC MR,Modify the molecule CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(CF)O4)cc12 to have a lower MR value.,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3C(C)O4)cc12 QED,Please modify the molecule CCCOc1cccc(C([O-])=C2C(=O)C(=O)N(c3cccc(F)c3)C2c2cccc(OC)c2)c1 to decrease its QED value.,CCCOc1cccc(C([O-])=C2C(=O)C(=O)N(c3cccc(NO)c3)C2c2cccc(OC)c2)c1 @@ -8481,8 +8481,8 @@ AtomNum,"The molecule consists of 11 carbon atoms, 2 oxygen atoms, 1 nitrogen at BondNum,"There is a molecule with 3 single bonds, 2 double bonds, 2 rotatable bonds, and 15 aromatic bonds.",O=Cc1c(C(=O)[O-])[nH]c2ccc3ccccc3c12 FunctionalGroup,"The molecule has 1 benzene ring group, 1 hydroxyl group, 2 halo groups, and 1 sulfone group.",CS(=O)(=O)C1CCCC1(O)c1cc(Br)ccc1F AddComponent,Please add a benzene ring to the molecule O=C(C1C2CCCCC21)N(CCBr)C1CCCC1.,O=C(C1C2CCCCC21c1ccccc1)N(CCBr)C1CCCC1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3cccc(F)c3)cc2)c(=O)[nH]1 with a nitro.,Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3cccc(NO)c3)cc2)c(=O)[nH]1 -DelComponent,Modify the molecule halo by removing a CCN(C(=O)c1cc(C)c(F)cc1F)C(C)(C)C(=O)[O-].,CCN(C(=O)c1ccc(F)c(C)c1)C(C)(C)C(=O)[O-] +SubComponent,Modify the molecule Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3cccc(F)c3)cc2)c(=O)[nH]1 by substituting a halo with a nitro.,Cc1cc(C)c(CNC(=O)c2ccc(C(C)Oc3cccc(NO)c3)cc2)c(=O)[nH]1 +DelComponent,Modify the molecule CCN(C(=O)c1cc(C)c(F)cc1F)C(C)(C)C(=O)[O-] by removing a halo.,CCN(C(=O)c1ccc(F)c(C)c1)C(C)(C)C(=O)[O-] LogP,Please optimize the molecule CC(O)C(C)[NH+]1CC2(CCO2)C1 to have a lower LogP value.,CC([NH+]1CC2(CCO2)C1)C(C)(O)O MR,Please modify the molecule BrC1c2ccccc2C2Cc3cccc1c32 to decrease its MR value.,O=C([OH])C1c2ccccc2C2Cc3cccc1c32 QED,Modify the molecule N#Cc1ccc(CNc2cccc(Cl)c2-n2ccnc2)s1 to increase its QED value.,N#Cc1ccc(CNc2ccccc2-n2ccnc2)s1 @@ -8499,8 +8499,8 @@ AtomNum,"The molecule has 21 carbon atoms, 1 oxygen atom, 2 nitrogen atoms, and BondNum,"The molecule consists of 13 single bonds, 1 double bond, 3 rotatable bonds, and 6 aromatic bonds.",CCNc1cc(C)ccc1C(=O)N1CCOC(C)C1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 2 amine groups, and 1 halo group.",CC1(Nc2ccc(N)cc2F)CCOCC1 AddComponent,Please add a benzene ring to the molecule CCNc1cc[nH+]c(C(=O)N2CC(O)CC2C[NH+](C)C)c1.,CCNc1cc[nH+]c(C(=O)N2CC(O)CC2C(c2ccccc2)[NH+](C)C)c1 -SubComponent,Modify the molecule halo by substituting a CCOC(=O)C1CSCCN1C(=O)c1nc(SC)ncc1Cl with a nitrile.,CCOC(=O)C1CSCCN1C(=O)c1nc(SC)ncc1C#N -DelComponent,Remove a c1ccc(N(c2ccccc2)c2ccc3c(c2)c(-c2ccc4c(c2)c2ccccc2n4-c2ccccc2)cc2cc4c(cc23)sc2ccccc24)cc1 from the molecule benzene ring.,c1ccc(Nc2ccc3c(c2)c(-c2ccc4c(c2)c2ccccc2n4-c2ccccc2)cc2cc4c(cc23)sc2ccccc24)cc1 +SubComponent,Modify the molecule CCOC(=O)C1CSCCN1C(=O)c1nc(SC)ncc1Cl by substituting a halo with a nitrile.,CCOC(=O)C1CSCCN1C(=O)c1nc(SC)ncc1C#N +DelComponent,Remove a benzene ring from the molecule c1ccc(N(c2ccccc2)c2ccc3c(c2)c(-c2ccc4c(c2)c2ccccc2n4-c2ccccc2)cc2cc4c(cc23)sc2ccccc24)cc1.,c1ccc(Nc2ccc3c(c2)c(-c2ccc4c(c2)c2ccccc2n4-c2ccccc2)cc2cc4c(cc23)sc2ccccc24)cc1 LogP,Please modify the molecule CNC1C(N(C)c2nc(Nc3cccc(N=NCC=N)c3)c(C(N)=O)cc2F)CCCC1(F)F to increase its LogP value.,CC1C(N(C)c2nc(Nc3cccc(N=NCC=N)c3)c(C(N)=O)cc2F)CCCC1(F)F MR,Modify the molecule O=C(Oc1ccc(I)cc1)c1cc2ccccc2s1 to have a lower MR value.,CC(=O)c1ccc(OC(=O)c2cc3ccccc3s2)cc1 QED,Optimize the molecule COc1cc(C(CC2CCCCCC2)NN)ccc1Cl to have a higher QED value.,COc1cc(C(N)CC2CCCCCC2)ccc1Cl @@ -8508,8 +8508,8 @@ AtomNum,"Please generate a molecule with 15 carbon atoms, and 4 nitrogen atoms." BondNum,"The molecule consists of 7 single bonds, 1 double bond, 4 rotatable bonds, and 6 aromatic bonds.",CCC(=O)C(O)c1ccc(SC)cc1 FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 halo group.",C[NH2+]CC#Cc1cc(F)ccc1OC AddComponent,Add a hydroxyl to the molecule Cc1cc(OCc2cccc(C(=O)Nc3ccn(C)n3)c2)ccc1[N+](=O)[O-].,Cc1c([N+](=O)[O-])ccc(OCc2cccc(C(=O)Nc3ccn(C)n3)c2)c1O -SubComponent,Substitute a Cc1ccccc1CN(C)C(=O)Cn1nnc(-c2ccccc2Cl)n1 in the molecule halo with a aldehyde.,CC(=O)c1ccccc1-c1nnn(CC(=O)N(C)Cc2ccccc2C)n1 -DelComponent,Please remove a CC=CC=CC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 from the molecule amine.,CC=CC=CC(=O)Nc1cccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1ccccc1-c1nnn(CC(=O)N(C)Cc2ccccc2C)n1 +DelComponent,Please remove a amine from the molecule CC=CC=CC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1.,CC=CC=CC(=O)Nc1cccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 LogP,Modify the molecule COc1ccc(-c2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2N)cc1 to have a lower LogP value.,COc1ccc(-c2nnc(SCC(=O)N3CCN(S(C)(=O)=O)CC3)n2N)cc1 MR,Optimize the molecule CCC([NH3+])C(c1cccc(Cl)c1)N(CCC#N)C1CC1 to have a lower MR value.,CCC([NH3+])C(c1ccccc1)N(CCC#N)C1CC1 QED,Optimize the molecule CCCCOCCC(C[NH2+]C)c1cccc(F)c1 to have a higher QED value.,CCCCOCCC(C[NH2+]C)c1cccc(C#N)c1 @@ -8517,7 +8517,7 @@ AtomNum,"The molecule has 16 carbon atoms, 5 oxygen atoms, 1 sulfur atom, and 2 BondNum,"The molecule has 8 single bonds, 1 double bond, 1 triple bond, 4 rotatable bonds, and 17 aromatic bonds.",O=C(NCC#CCOc1cccc2ccccc12)Nc1ccccc1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amine group, 1 halo group, and 1 sulfoxide group.",CC(C)CS(=O)Cc1ccc(N)cc1Cl AddComponent,Modify the molecule CC(=NNC(=O)CSc1n[nH]c(-c2ccccc2)[n+]1-c1ccc(Br)cc1)c1cccc(O)c1 by adding a benzene ring.,CC(=NNC(=O)CSc1n[nH]c(-c2ccccc2)[n+]1-c1ccc(Br)cc1-c1ccccc1)c1cccc(O)c1 -SubComponent,Modify the molecule halo by substituting a Cc1ccc(F)cc1NC1CCC[NH+](C)CC1 with a nitrile.,Cc1ccc(C#N)cc1NC1CCC[NH+](C)CC1 +SubComponent,Modify the molecule Cc1ccc(F)cc1NC1CCC[NH+](C)CC1 by substituting a halo with a nitrile.,Cc1ccc(C#N)cc1NC1CCC[NH+](C)CC1 DelComponent,Please remove a amine from the molecule COc1cc(OC)cc(C2(C)CC(Nc3ccc(C(F)(F)F)cn3)C(=O)O2)c1.,COc1cc(OC)cc(C2(C)CC(c3ccc(C(F)(F)F)cn3)C(=O)O2)c1 LogP,Please optimize the molecule Cc1cc(CCCOp2oc3c(CCCCCC(C)C)cc(CCCCCC(C)C)cc3c3cc(CCCCCC(C)C)cc(CCCCCC(C)C)c3o2)cc(C(C)(C)C)c1O to have a higher LogP value.,CC(=O)c1c(C)cc(CCCOp2oc3c(CCCCCC(C)C)cc(CCCCCC(C)C)cc3c3cc(CCCCCC(C)C)cc(CCCCCC(C)C)c3o2)cc1C(C)(C)C MR,Modify the molecule Cc1ccc(-c2[nH]ncc2C(=O)NCc2ccc(C(C)C)cc2)cc1 to decrease its MR value.,Cc1ccc(-c2(Cc3ccc(C(C)C)cc3)[nH]nc-2)cc1 @@ -8526,7 +8526,7 @@ AtomNum,"The molecule consists of 15 carbon atoms, and 5 nitrogen atoms.",Cc1ccc BondNum,"The molecule has 5 single bonds, 2 rotatable bonds, and 12 aromatic bonds.",[NH3+]C(c1ccc(I)cc1)c1cccc(Cl)c1 FunctionalGroup,The molecule is composed of and 1 amide group.,CN(C(=O)NC1CNC(=O)C1)C1(CC(=O)[O-])CCCCC1 AddComponent,Please add a amine to the molecule O=C(CCc1nc(C2CC2)no1)c1ccc(F)c(F)c1.,Nc1cc(C(=O)CCc2nc(C3CC3)no2)cc(F)c1F -SubComponent,Modify the molecule halo by substituting a CC1(CNc2ncc(Cc3ccc(F)c(F)c3)s2)CCOCC1 with a carboxyl.,CC1(CNc2ncc(Cc3ccc(C(=O)[OH])c(F)c3)s2)CCOCC1 +SubComponent,Modify the molecule CC1(CNc2ncc(Cc3ccc(F)c(F)c3)s2)CCOCC1 by substituting a halo with a carboxyl.,CC1(CNc2ncc(Cc3ccc(C(=O)[OH])c(F)c3)s2)CCOCC1 DelComponent,Modify the molecule CCCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1 by removing a benzene ring.,CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1 LogP,Please optimize the molecule CCCCC(CC)COc1ccnc(C#N)c1 to have a lower LogP value.,CCCCC(CC)COc1ccnc(O)c1 MR,Modify the molecule CSC1CCCC(NC(=O)NC2CCN(C(=O)COc3ccccc3)C2)C1 to decrease its MR value.,CSC1CCCC(NC(=O)NC2CCN(C(=O)CO)C2)C1 @@ -8536,7 +8536,7 @@ BondNum,"Please generate a molecule consisting 26 single bonds, 4 double bonds, FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 hydroxyl group, 1 amide group, 1 amine group, 1 halo group, 1 sulfide group, and 1 sulfone group.",CC(=O)Nc1nnc(S(=O)(=O)NCCC(O)c2ccc(F)cc2)s1 AddComponent,Please add a aldehyde to the molecule CC1CC(O)CCC1Nc1ncc(C(N)=O)c2[nH]c3ccc(F)cc3c12.,CC1C(Nc2ncc(C(N)=O)c3[nH]c4ccc(F)cc4c23)CCC(O)C1CC=O SubComponent,Modify the molecule CC(C)[NH+]1CC=C(CCS)CC1 by substituting a thiol with a aldehyde.,CC(=O)CCC1=CC[NH+](C(C)C)CC1 -DelComponent,Modify the molecule halo by removing a CC(C)Sc1nnc(N2C([NH3+])=C(C#N)C(c3cn(Cc4ccc(Cl)cc4Cl)nc3-c3ccccc3)C3=C2CCCC3=O)s1.,CC(C)Sc1nnc(N2C([NH3+])=C(C#N)C(c3cn(Cc4ccccc4Cl)nc3-c3ccccc3)C3=C2CCCC3=O)s1 +DelComponent,Modify the molecule CC(C)Sc1nnc(N2C([NH3+])=C(C#N)C(c3cn(Cc4ccc(Cl)cc4Cl)nc3-c3ccccc3)C3=C2CCCC3=O)s1 by removing a halo.,CC(C)Sc1nnc(N2C([NH3+])=C(C#N)C(c3cn(Cc4ccccc4Cl)nc3-c3ccccc3)C3=C2CCCC3=O)s1 LogP,Please optimize the molecule C[NH2+]C(CC1CC1)c1ccc(Cc2ccccc2)cc1 to have a lower LogP value.,C[NH2+]C(CC1CC1)c1ccc(Cc2ccccc2)cc1N MR,Please modify the molecule CC=CC(C)Oc1ccc2ccccc2c1-c1c(O)ccc2ccccc12 to increase its MR value.,CC(=O)c1ccc2ccccc2c1-c1c(OC(C)C=CC)ccc2ccccc12 QED,Please optimize the molecule CCCc1nsc(NCC2(C3CC3)CC2)n1 to have a lower QED value.,CC(O)Cc1nsc(NCC2(C3CC3)CC2)n1 @@ -8544,7 +8544,7 @@ AtomNum,"Please generate a molecule consisting 10 carbon atoms, 6 nitrogen atoms BondNum,"Please generate a molecule with 9 single bonds, 2 double bonds, 5 rotatable bonds, and 12 aromatic bonds.",CN(C(=O)COC(=O)Cc1ccc(Br)cc1)c1ccccc1 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 nitro group, and 1 halo group.",CCOC1CCCN(c2cccc(Cl)c2[N+](=O)[O-])C1 AddComponent,Add a hydroxyl to the molecule COc1ccc(CC(O)Cc2ccccc2C)cc1F.,COc1ccc(CC(O)Cc2cccc(O)c2C)cc1F -SubComponent,Substitute a O=C([O-])CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc3c(c2)CC(F)(F)C(F)(F)C3)cc1 in the molecule halo with a nitro.,ONc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)[O-])cc2)c2ccc3c(c2)CC(F)(F)C(F)(F)C3)cc1C(F)(F)F +SubComponent,Substitute a halo in the molecule with a nitro.,ONc1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)[O-])cc2)c2ccc3c(c2)CC(F)(F)C(F)(F)C3)cc1C(F)(F)F DelComponent,Please remove a benzene ring from the molecule CN1CC[NH+](CCCNC(=O)c2ccc3nc(Cl)ccc3c2)C(c2ccccc2)C1.,CN1CC[NH+](CCCNC(=O)c2ccc3nc(Cl)ccc3c2)CC1 LogP,Modify the molecule CCN(CCCNC(=O)C(C#N)=Cc1cc(C)n(CC2CCCO2)c1C)c1ccccc1 to have a lower LogP value.,CCNCCCNC(=O)C(C#N)=Cc1cc(C)n(CC2CCCO2)c1C MR,Please modify the molecule CC(C)(C)OCCOc1ccc(N)c(OC(C)(C)C)n1 to decrease its MR value.,CC(C)(C)OCCOc1cccc(OC(C)(C)C)n1 @@ -8581,7 +8581,7 @@ BondNum,"There is a molecule composed of 8 single bonds, 4 rotatable bonds, and FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 halo group, and 2 sulfide groups.",Cc1nnc(Sc2cccc(F)c2C[NH3+])s1 AddComponent,Add a benzene ring to the molecule COC1CCCC(OCc2nc3cc(N)ccc3o2)C1.,COC1CCCC(OCc2nc3cc(N)cc(-c4ccccc4)c3o2)C1 SubComponent,Substitute a nitro in the molecule Cc1ccc(C)c(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2cccc([N+](=O)[O-])c2)c1 with a thiol.,Cc1ccc(C)c(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2cccc([SH]=O)c2)c1 -DelComponent,Modify the molecule amide by removing a CC(=O)NC(C)c1cccn1-c1ccccc1.,CCc1cccn1-c1ccccc1 +DelComponent,Modify the molecule CC(=O)NC(C)c1cccn1-c1ccccc1 by removing a amide.,CCc1cccn1-c1ccccc1 LogP,Modify the molecule O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1nn(-c2ccc(F)cc2)c2c1CCC2 to have a lower LogP value.,O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1nn(-c2ccc(O)cc2)c2c1CCC2 MR,Modify the molecule COc1ccc(N)c(NCC2CCC(O)CC2)n1 to decrease its MR value.,COc1ccc(N)c(CC2CCC(O)CC2)n1 QED,Modify the molecule CC(C)n1nc(-c2ccc(C3(c4ccc(OCc5nccs5)cc4)CC4CCC3C4)cc2)oc1=O to decrease its QED value.,CC(C)n1nc(-c2ccc(C3(c4ccc(OCc5nccs5)cc4)CC4(c5ccccc5)CCC3C4)cc2)oc1=O @@ -8607,8 +8607,8 @@ AtomNum,"There is a molecule with 23 carbon atoms, 1 oxygen atom, 4 nitrogen ato BondNum,"There is a molecule with 17 single bonds, 4 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",C[NH+]1CCN(S(=O)(=O)c2ccc(-c3ccc(CC(NC(=O)[O-])C(N)=O)cc3)cc2)CC1 FunctionalGroup,Please generate a molecule composed of and 1 sulfone group.,Cc1cccnc1S(=O)(=O)[O-] AddComponent,Add a hydroxyl to the molecule C[NH2+]C1CCCCCC1C[NH+](CC(C)C)C1CC1.,CC(C)C[NH+](CC1CCCCCC1[NH2+]CO)C1CC1 -SubComponent,Modify the molecule halo by substituting a O=C([O-])CC1C[NH+](Cc2cc(Br)ccc2Cl)C1 with a hydroxyl.,O=C([O-])CC1C[NH+](Cc2cc(O)ccc2Cl)C1 -DelComponent,Modify the molecule amide by removing a CC(=O)N(c1ccccc1)c1ccc2c(C(F)(F)F)cc(=O)oc2c1.,O=c1cc(C(F)(F)F)c2ccc(-c3ccccc3)cc2o1 +SubComponent,Modify the molecule O=C([O-])CC1C[NH+](Cc2cc(Br)ccc2Cl)C1 by substituting a halo with a hydroxyl.,O=C([O-])CC1C[NH+](Cc2cc(O)ccc2Cl)C1 +DelComponent,Modify the molecule CC(=O)N(c1ccccc1)c1ccc2c(C(F)(F)F)cc(=O)oc2c1 by removing a amide.,O=c1cc(C(F)(F)F)c2ccc(-c3ccccc3)cc2o1 LogP,Please optimize the molecule O=c1c2cc3[nH]c4cc(Cl)cc(S(=O)(=O)[O-])c4c(=O)c3cc2[nH]c2cc(Cl)cc(S(=O)(=O)[O-])c12 to have a lower LogP value.,O=c1c2cc3[nH]c4cc(Cl)cc(S(=O)(=O)[O-])c4c(=O)c3cc2[nH]c2cccc(S(=O)(=O)[O-])c12 MR,Optimize the molecule CN(C)c1ccc(CNC(=O)C=Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 to have a higher MR value.,CN(C)c1ccc(C(N)NC(=O)C=Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 QED,Please optimize the molecule Cc1nnc(COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)o1 to have a higher QED value.,Cc1nnc(COC(=O)c2ccccc2NCCc2ccccc2)o1 @@ -8616,8 +8616,8 @@ AtomNum,"The molecule contains 30 carbon atoms, 2 oxygen atoms, 5 nitrogen atoms BondNum,"There is a molecule with 15 single bonds, 1 double bond, 6 rotatable bonds, and 16 aromatic bonds.",COc1ccc(C(=O)N2CCC(c3nn(CC[NH+](C)C)c4ncccc34)C2)cn1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 hydroxyl group, and 1 amide group.",CCN(CCC(O)c1ccc2c(c1)CC(=O)N2)c1ccccc1 AddComponent,Modify the molecule O=C1C[NH2+]C2=C(NC=CN2C2CCC(O)CC2)N1 by adding a hydroxyl.,O=C1NC2=C([NH2+]C1O)N(C1CCC(O)CC1)C=CN2 -SubComponent,Substitute a CC1CCCCCN1c1cccc(F)c1CBr in the molecule halo with a nitro.,CC1CCCCCN1c1cccc(NO)c1CBr -DelComponent,Please remove a O=C(CCS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCCC2)o1)N1CCOCC1 from the molecule amide.,O=S(=O)(Cc1ccc(S(=O)(=O)N2CCCC2)o1)C1CCOCC1 +SubComponent,Substitute a halo in the molecule with a nitro.,CC1CCCCCN1c1cccc(NO)c1CBr +DelComponent,Please remove a amide from the molecule O=C(CCS(=O)(=O)Cc1ccc(S(=O)(=O)N2CCCC2)o1)N1CCOCC1.,O=S(=O)(Cc1ccc(S(=O)(=O)N2CCCC2)o1)C1CCOCC1 LogP,Modify the molecule [NH3+]Cc1ccc(Cl)cc1-c1cccc2ccccc12 to decrease its LogP value.,CC(=O)c1ccc(C[NH3+])c(-c2cccc3ccccc23)c1 MR,Please modify the molecule N#CCSCCC[NH+]1CCN(c2cccc(Cl)n2)CC1 to increase its MR value.,N#CCSCCC[NH+]1CCN(c2cccc(NO)n2)CC1 QED,Modify the molecule COc1ccc(CN(C(=O)C2CC23CC[NH2+]CC3)C2CC2)cc1 to decrease its QED value.,COc1ccc(CC2(CC3CC3)CC[NH2+]CC2)cc1 @@ -8634,7 +8634,7 @@ AtomNum,"The molecule has 28 carbon atoms, 5 oxygen atoms, 3 nitrogen atoms, and BondNum,"Please generate a molecule with 18 single bonds, 4 double bonds, 4 rotatable bonds, and 5 aromatic bonds.",CC(Sc1nn[n-]n1)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(=O)C2SC1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amide group, and 1 halo group.",O=C(c1c(F)cccc1-n1nccn1)N1CC2CN(c3cnc4ccccc4n3)CC(C1)O2 AddComponent,Add a benzene ring to the molecule CC(C)[NH2+]Cc1cccc(F)c1Oc1ccc(F)c(Br)c1.,CC(Cc1ccccc1)[NH2+]Cc1cccc(F)c1Oc1ccc(F)c(Br)c1 -SubComponent,Modify the molecule halo by substituting a COCCn1c(=NC(=O)c2ccc3ncsc3c2)sc2ccc(Cl)c(Cl)c21 with a carboxyl.,COCCn1c(=NC(=O)c2ccc3ncsc3c2)sc2ccc(C(=O)[OH])c(Cl)c21 +SubComponent,Modify the molecule COCCn1c(=NC(=O)c2ccc3ncsc3c2)sc2ccc(Cl)c(Cl)c21 by substituting a halo with a carboxyl.,COCCn1c(=NC(=O)c2ccc3ncsc3c2)sc2ccc(C(=O)[OH])c(Cl)c21 DelComponent,Please remove a halo from the molecule CN(C(=O)NCCc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1.,CN(C(=O)NCCc1ccccc1Cl)C1CCS(=O)(=O)C1 LogP,Modify the molecule NC(=O)C1CCC[NH+](Cc2ccc(NC(=O)C=Cc3cc(Cl)c4c(c3)OCCO4)cc2)C1 to have a lower LogP value.,CC(=O)c1cc(C=CC(=O)Nc2ccc(C[NH+]3CCCC(C(N)=O)C3)cc2)cc2c1OCCO2 MR,Please modify the molecule COc1ccc(C(=O)Nc2cccc(F)c2)cc1NC(=O)C(C)NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2Cl)CC1 to increase its MR value.,COc1ccc(C(=O)Nc2cccc(O)c2)cc1NC(=O)C(C)NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2Cl)CC1 @@ -8652,8 +8652,8 @@ AtomNum,"There is a molecule composed of 10 carbon atoms, 1 oxygen atom, 1 fluor BondNum,"Please generate a molecule consisting 20 single bonds, 4 double bonds, 10 rotatable bonds, and 11 aromatic bonds.",CSCCC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)c1[nH]c(C)c(C(C)=O)c1C FunctionalGroup,There is a molecule composed of and 1 sulfone group.,CCn1cc(S(=O)(=O)N(CCC(=O)[O-])C(C)C)[nH+]c1C AddComponent,Add a hydroxyl to the molecule O=c1[nH]c(=S)n(CCC2=CCCCC2)c([O-])c1C=NCCO.,O=c1[nH]c(=S)n(CCC2=CCCCC2)c([O-])c1C(O)=NCCO -SubComponent,Modify the molecule halo by substituting a COc1ccc(NC(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c(C(=O)c2ccc(Cl)cc2)c1 with a thiol.,COc1ccc(NC(=O)C(CC(F)(F)S)NC(=O)OC(C)(C)C)c(C(=O)c2ccc(Cl)cc2)c1 -DelComponent,Remove a CC(F)(F)c1coc2cc(Nc3n[nH]c4cccnc34)ccc12 from the molecule halo.,CC(F)c1coc2cc(Nc3n[nH]c4cccnc34)ccc12 +SubComponent,Modify the molecule COc1ccc(NC(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C)c(C(=O)c2ccc(Cl)cc2)c1 by substituting a halo with a thiol.,COc1ccc(NC(=O)C(CC(F)(F)S)NC(=O)OC(C)(C)C)c(C(=O)c2ccc(Cl)cc2)c1 +DelComponent,Remove a halo from the molecule CC(F)(F)c1coc2cc(Nc3n[nH]c4cccnc34)ccc12.,CC(F)c1coc2cc(Nc3n[nH]c4cccnc34)ccc12 LogP,Modify the molecule CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)c2ccc(Br)cc2)NC(=O)C2CCCN2C1=O to decrease its LogP value.,CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)c2ccc(O)cc2)NC(=O)C2CCCN2C1=O MR,Please optimize the molecule CN1C(=C(C#N)C(=O)CCC(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2)N(C)c2ccccc21 to have a lower MR value.,CN1C(=CC(=O)CCC(=O)Nc2cccc(C(=O)Nc3cccc(F)c3)c2)N(C)c2ccccc21 QED,Modify the molecule Cc1ccc(NC(=O)Cn2cccc2)cc1Br to have a lower QED value.,Cc1ccc(NC(=O)Cn2ccc(N)c2)cc1Br @@ -8662,7 +8662,7 @@ BondNum,"The molecule has 10 single bonds, 2 double bonds, 5 rotatable bonds, an FunctionalGroup,"The molecule contains 1 benzene ring group, 1 halo group, and 1 sulfone group.",O=C([O-])C1(S(=O)(=O)c2ccc(Br)cc2)CC2(CCCC2)C1 AddComponent,Please add a hydroxyl to the molecule COc1ccccc1C(=O)COc1ccc(CO)cc1.,COc1ccccc1C(=O)COc1ccc(CO)cc1O SubComponent,Substitute a halo in the molecule CCc1cccc(NC(N)=[NH+]C2CC2c2c(F)cccc2F)c1 with a carboxyl.,CCc1cccc(NC(N)=[NH+]C2CC2c2c(F)cccc2C(=O)[OH])c1 -DelComponent,Remove a O=C([O-])C1CCCN(C(=O)NCc2ccc(F)cc2C(F)(F)F)C1 from the molecule halo.,O=C([O-])C1CCCN(C(=O)NCc2ccc(F)cc2C(F)F)C1 +DelComponent,Remove a halo from the molecule O=C([O-])C1CCCN(C(=O)NCc2ccc(F)cc2C(F)(F)F)C1.,O=C([O-])C1CCCN(C(=O)NCc2ccc(F)cc2C(F)F)C1 LogP,Please modify the molecule COCCN(CCC#N)C(=O)CC1CC[NH2+]C1 to increase its LogP value.,CCN(CCOC)C(=O)CC1CC[NH2+]C1 MR,Please optimize the molecule O=C1C(=O)N(CCCCCCBr)c2ccccc21 to have a lower MR value.,Oc1ccccc1CCCCCCBr QED,Please optimize the molecule Cc1ccc(Cl)cc1N(C(=O)c1ccc(O)c(C(N)=O)c1)c1cc(Cl)ccc1C to have a lower QED value.,Cc1ccc(Cl)cc1N(C(=O)c1ccc(O)c(C(N)=O)c1)c1cc(C(=O)[OH])ccc1C @@ -8670,7 +8670,7 @@ AtomNum,"The molecule has 17 carbon atoms, 4 oxygen atoms, 2 nitrogen atoms, and BondNum,"Please generate a molecule composed of 10 single bonds, 1 double bond, 1 triple bond, and 4 rotatable bonds.",C=CCNC(C#N)C1CCOC1 FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 ester group.",COC(=O)C([NH2+]CC1CC1)(c1ccccc1)C(C)C AddComponent,Add a benzene ring to the molecule CCC1(C(C)(C)C)NC(=O)c2ccccc21.,CCC1(C(C)(C)C)NC(=O)c2c(-c3ccccc3)cccc21 -SubComponent,Modify the molecule halo by substituting a CC1([NH3+])CC2CN(c3cnc(-c4cccc(C(F)(F)F)c4Cl)c(N)n3)CC2C1 with a aldehyde.,CC(=O)C(F)(F)c1cccc(-c2ncc(N3CC4CC(C)([NH3+])CC4C3)nc2N)c1Cl +SubComponent,Modify the molecule CC1([NH3+])CC2CN(c3cnc(-c4cccc(C(F)(F)F)c4Cl)c(N)n3)CC2C1 by substituting a halo with a aldehyde.,CC(=O)C(F)(F)c1cccc(-c2ncc(N3CC4CC(C)([NH3+])CC4C3)nc2N)c1Cl DelComponent,Modify the molecule CC(COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1)COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1 by removing a benzene ring.,CC(COCc1ccc(OCC2CO2)cc1)COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1 LogP,Modify the molecule C[NH+]1CCC(n2cc(-c3cnc(N)c(C(=O)Cl)c3)cn2)CC1 to have a lower LogP value.,CC(=O)C(=O)c1cc(-c2cnn(C3CC[NH+](C)CC3)c2)cnc1N MR,Optimize the molecule COc1cccc(Cl)c1CNC(=O)C(C)(C)C(=O)[O-] to have a higher MR value.,COc1cccc(Cl)c1CNC(=O)C(C)(CCC=O)C(=O)[O-] @@ -8679,8 +8679,8 @@ AtomNum,"There is a molecule composed of 16 carbon atoms, 3 oxygen atoms, 4 nitr BondNum,"Please generate a molecule composed of 10 single bonds, and 1 double bond.",CN1CC[NH2+]CC(C)(C)C1=O FunctionalGroup,"The molecule consists of 2 benzene ring groups, and 3 amine groups.",CCOc1ccc(NC(NCc2cccc(NC(=O)N3CCCC3)c2)=[NH+]C)cc1OC AddComponent,Modify the molecule Cc1ccc(NC(=O)C(C)OC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)cc1F by adding a benzene ring.,Cc1ccc(NC(=O)C(C)OC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1F -SubComponent,Modify the molecule hydroxyl by substituting a OCC[NH+]1CCN(c2nc(NCc3ccccc3)c3ncn(CC4CC4)c3n2)CC1 with a aldehyde.,CC(=O)CC[NH+]1CCN(c2nc(NCc3ccccc3)c3ncn(CC4CC4)c3n2)CC1 -DelComponent,Modify the molecule halo by removing a Fc1ccccc1CSc1nnc(-c2ccco2)n1-c1ccccc1.,c1ccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 +SubComponent,Modify the molecule OCC[NH+]1CCN(c2nc(NCc3ccccc3)c3ncn(CC4CC4)c3n2)CC1 by substituting a hydroxyl with a aldehyde.,CC(=O)CC[NH+]1CCN(c2nc(NCc3ccccc3)c3ncn(CC4CC4)c3n2)CC1 +DelComponent,Modify the molecule Fc1ccccc1CSc1nnc(-c2ccco2)n1-c1ccccc1 by removing a halo.,c1ccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 LogP,Please modify the molecule Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O to increase its LogP value.,Cc1ccc(S(C)(=O)=O)cc1C(=O)Oc1c(C)n(C)n(-c2ccccc2)c1=O MR,Please optimize the molecule Cc1ccc(-c2nc(C(=O)N(C)CC(C)(C)O)cs2)o1 to have a lower MR value.,Cc1ccc(-c2nc(C(=O)N(C)CC(C)C)cs2)o1 QED,Please optimize the molecule Cc1nc(C)c(-c2nnc(S(=O)(=O)Cl)n2C(C)(C)C)s1 to have a higher QED value.,Cc1nc(C)c(-c2nnc([SH](=O)=O)n2C(C)(C)C)s1 @@ -8689,7 +8689,7 @@ BondNum,"The molecule is composed of 11 single bonds, 3 rotatable bonds, and 5 a FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ketone group, 1 amide group, and 2 halo groups.",CN(CCOCCF)C(=O)c1cnn(C)c1C(=O)Cc1ccn2cc(-c3cccc(OCCF)c3)[nH+]c2n1 AddComponent,Please add a amine to the molecule Cc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cccc(C)c4n3)cc2)cc1Cl.,Cc1c(N)cc(NC(=O)Nc2ccc(OCc3cc(=O)n4cccc(C)c4n3)cc2)cc1Cl SubComponent,Substitute a halo in the molecule CCCN(C(=O)c1cc(Cl)c[nH]1)C1CC2CCC(C1)[NH2+]2 with a nitro.,CCCN(C(=O)c1cc(NO)c[nH]1)C1CC2CCC(C1)[NH2+]2 -DelComponent,Modify the molecule benzene ring by removing a [NH3+]CC(CCCc1c[nH]c2ccc(-n3cnnc3)cc12)(c1ccccc1)N1CC[NH2+]CC1.,[NH3+]CC(CCCc1c[nH]c2ccc(-n3cnnc3)cc12)N1CC[NH2+]CC1 +DelComponent,Modify the molecule [NH3+]CC(CCCc1c[nH]c2ccc(-n3cnnc3)cc12)(c1ccccc1)N1CC[NH2+]CC1 by removing a benzene ring.,[NH3+]CC(CCCc1c[nH]c2ccc(-n3cnnc3)cc12)N1CC[NH2+]CC1 LogP,Please optimize the molecule CC[NH+](C)CCCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12 to have a lower LogP value.,CC[NH+](C)CCCOc1ccc(S(=O)(=O)CC)c2c1[nH]c1ncc(C)cc12 MR,Please modify the molecule CCOc1cc(C=O)cc2scc(C#N)c12 to increase its MR value.,CC(=O)c1csc2cc(C=O)cc(OCC)c12 QED,Please optimize the molecule CC([NH3+])C(Oc1ccc2c(cnn2C2CCCC2)c1)c1ccccc1 to have a lower QED value.,CC([NH3+])C(Oc1ccc2c(cnn2C2(N)CCCC2)c1)c1ccccc1 @@ -8707,7 +8707,7 @@ BondNum,"The molecule has 15 single bonds, 5 rotatable bonds, and 6 aromatic bon FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 amine group, 1 halo group, and 1 nitrile group.",Cc1ncccc1Nc1cc(Br)ccc1C#N AddComponent,Modify the molecule CCOc1nn(C)c2ccc(NC(=O)c3ccnn3C)cc12 by adding a hydroxyl.,CCOc1nn(CO)c2ccc(NC(=O)c3ccnn3C)cc12 SubComponent,Modify the molecule Cc1cc(-c2cc[nH]c(=O)c2C#N)ccc1F by substituting a nitrile with a halo.,Cc1cc(-c2cc[nH]c(=O)c2Cl)ccc1F -DelComponent,Please remove a CC[NH+](CC)Cc1sccc1C#CCO from the molecule hydroxyl.,CC#Cc1ccsc1C[NH+](CC)CC +DelComponent,Please remove a hydroxyl from the molecule CC[NH+](CC)Cc1sccc1C#CCO.,CC#Cc1ccsc1C[NH+](CC)CC LogP,Modify the molecule CCOc1nc(N)n(Cc2ccccc2Br)n1 to decrease its LogP value.,CCOc1nc(N)n(Cc2ccccc2O)n1 MR,Modify the molecule CC1CCCC([NH2+]C(C)C(C)O)C1 to increase its MR value.,CC1CCCC([NH2+]C(C)(c2ccccc2)C(C)O)C1 QED,Please modify the molecule COc1ccc(C(=O)n2nc(C3CCOCC3)nc2NCc2ccc(Cl)s2)c(OC)c1 to decrease its QED value.,COc1ccc(C(=O)n2nc(C3CCOCC3O)nc2NCc2ccc(Cl)s2)c(OC)c1 @@ -8725,7 +8725,7 @@ BondNum,"The molecule consists of 13 single bonds, 2 double bonds, and 3 rotatab FunctionalGroup,"The molecule is composed of 1 benzene ring group, 2 amide groups, and 1 halo group.",CC(NC(=O)CNC(=O)C[NH+]1CCCC(C(=O)[O-])C1)c1ccc(F)cc1 AddComponent,Add a benzene ring to the molecule CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCc4nccn4CCCC(=O)N(C)C)cc2)CCN3CC(C)C)cc1.,CCCCOC(COc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(SCc4nccn4CCCC(=O)N(C)C)cc2)CCN3CC(C)C)cc1)c1ccccc1 SubComponent,Please substitute a nitro in the molecule CCC(C)Sc1ncc([N+](=O)[O-])cc1C(=O)[O-] with a thiol.,CCC(C)Sc1ncc([SH]=O)cc1C(=O)[O-] -DelComponent,Please remove a NC(=O)c1cc(C(=O)[O-])c2cc(Cl)cc(Cl)c2n1 from the molecule halo.,NC(=O)c1cc(C(=O)[O-])c2cccc(Cl)c2n1 +DelComponent,Please remove a halo from the molecule NC(=O)c1cc(C(=O)[O-])c2cc(Cl)cc(Cl)c2n1.,NC(=O)c1cc(C(=O)[O-])c2cccc(Cl)c2n1 LogP,Modify the molecule CCOc1cccc(NCC2CCCC[NH+]2C)n1 to decrease its LogP value.,CCOc1ccc(N)c(NCC2CCCC[NH+]2C)n1 MR,Optimize the molecule N=C1C=CC(c2ccc3c(-c4ccc5ccccc5c4)c4c(c(-c5ccc6ccccc6c5)c3c2)=CCCC=4)=CC1=NNc1ccc(-c2cncc3ccccc23)cc1 to have a higher MR value.,N=C1C=CC(c2ccc3c(-c4ccc5ccccc5c4)c4c(c(-c5ccc6ccccc6c5)c3c2)=CCCC=4)=CC1=NNc1ccc(-c2cncc3ccccc23)c(C(=O)O)c1 QED,Optimize the molecule CC1CCCC(C(Cl)Cc2cccs2)C1 to have a lower QED value.,CC1CCCC(C(Cl)(Cc2cccs2)c2ccccc2)C1 @@ -8752,7 +8752,7 @@ BondNum,"There is a molecule composed of 12 single bonds, 2 double bonds, 7 rota FunctionalGroup,"The molecule is composed of 1 hydroxyl group, and 2 sulfide groups.",OC(Cc1nccs1)c1cscn1 AddComponent,Modify the molecule COc1c(O)ccc(Br)c1C(=O)CC[NH3+] by adding a amine.,COc1c(O)c(N)cc(Br)c1C(=O)CC[NH3+] SubComponent,Please substitute a halo in the molecule Nc1nnc(-c2cc(Cl)cc(Br)c2)c(-c2ccccc2)n1 with a carboxyl.,Nc1nnc(-c2cc(Br)cc(C(=O)[OH])c2)c(-c2ccccc2)n1 -DelComponent,Remove a CCc1cccc(OCC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)c1 from the molecule amide.,CCc1cccc(Oc2nc(-c3ccc(OC)cc3)c(C)s2)c1 +DelComponent,Remove a amide from the molecule CCc1cccc(OCC(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)c1.,CCc1cccc(Oc2nc(-c3ccc(OC)cc3)c(C)s2)c1 LogP,Please modify the molecule Cc1ccc(NC(=O)c2cnc(NCc3ccccc3C)cn2)cc1Cl to decrease its LogP value.,Cc1ccc(NC(=O)c2cnc(NCc3ccccc3C)cn2)cc1 MR,Please modify the molecule CCCOc1cncc(C(=O)C(O)c2ccccc2)c1 to increase its MR value.,CCCOc1cncc(C(=O)C(C(=O)[OH])c2ccccc2)c1 QED,Optimize the molecule Cc1cc(S(=O)(=O)NCCc2ccc3ocnc3c2)ccc1F to have a lower QED value.,Cc1cc(S(=O)(=O)NCCc2ccc3ocnc3c2)ccc1C#N @@ -8760,8 +8760,8 @@ AtomNum,"The molecule is composed of 17 carbon atoms, 3 oxygen atoms, 3 nitrogen BondNum,"There is a molecule with 9 single bonds, 5 rotatable bonds, and 12 aromatic bonds.",COc1cc(Oc2ccc(Br)cn2)cc(OC)c1OC FunctionalGroup,"Please generate a molecule with 1 sulfide group, and 1 sulfone group.",Cc1sc(C[NH3+])nc1C1CCCS(=O)(=O)C1 AddComponent,Please add a carboxyl to the molecule CC1CCCC2(C)C1CCC13CCC(CC21)C(CS(C)(=O)=O)C3O.,CC1CCC(C(=O)O)C2(C)C1CCC13CCC(CC12)C(CS(C)(=O)=O)C3O -SubComponent,Please substitute a C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccccc1 in the molecule halo with a hydroxyl.,C=CCn1c(SCC(=O)Nc2ccccc2O)nnc1-c1ccccc1 -DelComponent,Remove a CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(SC#N)cc2)o1 from the molecule amine.,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(SC#N)cc2)o1 +SubComponent,Please substitute a halo in the molecule C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccccc1 with a hydroxyl.,C=CCn1c(SCC(=O)Nc2ccccc2O)nnc1-c1ccccc1 +DelComponent,Remove a amine from the molecule CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(SC#N)cc2)o1.,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(SC#N)cc2)o1 LogP,Modify the molecule COc1cccc(N2C(=O)C(=O)C(=C([O-])c3cc(C)c(OC)cc3C)C2c2ccc(O)cc2)c1 to have a higher LogP value.,COc1cccc(N2C(=O)C(=O)C(=C([O-])c3cc(C)c(OC)cc3C)C2c2ccc(C#N)cc2)c1 MR,Modify the molecule Fc1cc(Cl)c(NCc2ccccc2C2CC2)c(Cl)c1 to increase its MR value.,Sc1cc(Cl)c(NCc2ccccc2C2CC2)c(Cl)c1 QED,Modify the molecule CC(NC(=O)CCn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)C12CC3CC(CC(C3)C1)C2 to have a higher QED value.,CC(Cn1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21)C12CC3CC(CC(C3)C1)C2 @@ -8787,7 +8787,7 @@ AtomNum,"Please generate a molecule consisting 18 carbon atoms, 1 oxygen atom, a BondNum,"There is a molecule composed of 11 single bonds, 2 rotatable bonds, and 10 aromatic bonds.",[NH3+]C1CCC(c2nc3cccnc3n2C2CC2)C1 FunctionalGroup,There is a molecule composed of and 1 hydroxyl group.,OCc1nnn(-c2ccc3c(c2)OCO3)c1C1CC1 AddComponent,Modify the molecule Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3OC(C)C)C2)cc1 by adding a benzene ring.,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3OC(C)C)C2)c(-c2ccccc2)c1 -SubComponent,Please substitute a CCC(C)(C#N)c1ccnc(C)c1Cl in the molecule nitrile with a halo.,CCC(C)(I)c1ccnc(C)c1Cl +SubComponent,Please substitute a nitrile in the molecule CCC(C)(C#N)c1ccnc(C)c1Cl with a halo.,CCC(C)(I)c1ccnc(C)c1Cl DelComponent,Modify the molecule Cc1nc(C)c(C(=O)N2CCc3ccccc3C2C(=O)[O-])s1 by removing a amide.,Cc1nc2(C)CCc3ccccc3C(C(=O)[O-])s1-2 LogP,Please optimize the molecule O=C(Nc1cccc(C(F)(F)F)c1)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F to have a lower LogP value.,O=C(Nc1cccc(C(O)(F)F)c1)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F MR,Modify the molecule CCOC(=O)c1ccc(OC)c(CC)c1C#N to have a lower MR value.,CCOC(=O)c1ccc(OC)c(CC)c1O @@ -8796,7 +8796,7 @@ AtomNum,"There is a molecule composed of 16 carbon atoms, 2 oxygen atoms, 2 nitr BondNum,"The molecule has 15 single bonds, 3 double bonds, 5 rotatable bonds, and 11 aromatic bonds.",CCOC(=O)c1sc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)nc1C FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 ketone group, 1 halo group, 2 thioether groups, and 3 sulfide groups.",CSc1sc(-c2ccnc(SCc3ccc(Cl)cc3)n2)c2c1C(=O)CCC2 AddComponent,Please add a benzene ring to the molecule Cc1ccc(C(=O)Nc2cc(NC(=O)CNC(=O)C3CC[NH+](CC(=O)Nc4cc(C(=O)Nc5cc(F)ccc5F)ccc4C)CC3)ccc2Cl)cc1.,Cc1ccc(C(=O)Nc2cc(NC(=O)CNC(=O)C3CC[NH+](CC(=O)Nc4cc(C(=O)Nc5cc(F)ccc5F)ccc4C)CC3)cc(-c3ccccc3)c2Cl)cc1 -SubComponent,Modify the molecule hydroxyl by substituting a C=CCN(C(C)(C)C)S(=O)(=O)c1cc(CO)oc1C with a nitrile.,C=CCN(C(C)(C)C)S(=O)(=O)c1cc(CC#N)oc1C +SubComponent,Modify the molecule C=CCN(C(C)(C)C)S(=O)(=O)c1cc(CO)oc1C by substituting a hydroxyl with a nitrile.,C=CCN(C(C)(C)C)S(=O)(=O)c1cc(CC#N)oc1C DelComponent,Please remove a halo from the molecule Cn1ncc2cc(Br)cc(Br)c21.,Cn1ncc2cccc(Br)c21 LogP,Modify the molecule CCOC(=O)C1CCC(O)(CC)C(C)C1C to increase its LogP value.,CCOC(=O)C1CCC(CC)C(C)C1C MR,Modify the molecule Brc1cc(Br)c2cccnc2c1OCCC[NH2+]C1CC1 to have a higher MR value.,O=C(O)C(C[NH2+]C1CC1)COc1c(Br)cc(Br)c2cccnc12 @@ -8805,7 +8805,7 @@ AtomNum,"The molecule has 17 carbon atoms, 2 nitrogen atoms, and 1 chlorine atom BondNum,"Please generate a molecule composed of 6 single bonds, 3 rotatable bonds, and 11 aromatic bonds.",Cn1nccc1CNc1c(N)cccc1Cl FunctionalGroup,"The molecule consists of 1 amide group, and 1 sulfide group.",CCCCC(C[NH3+])NC(=O)Cc1coc(-c2cccs2)n1 AddComponent,Please add a amine to the molecule CCCC(O)C(CC(=O)OCC)c1nsc(NC(=O)OC(C)(C)C)n1.,CCCC(O)C(CC(=O)OCC)c1nsc(NC(=O)OC(C)(C)CN)n1 -SubComponent,Substitute a Cn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2ccc(F)cc2s1 in the molecule halo with a carboxyl.,Cn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2ccc(C(=O)[OH])cc2s1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,Cn1cc([N+](=O)[O-])cc1C(=O)Nc1nc2ccc(C(=O)[OH])cc2s1 DelComponent,Please remove a benzene ring from the molecule O=C(NC1(c2cccc(F)c2)CCOCC1)C1C[NH2+]C1.,O=C(NC1(F)CCOCC1)C1C[NH2+]C1 LogP,Please modify the molecule CCOC(=O)C(Nc1ccccc1C)c1nccs1 to decrease its LogP value.,CCOC(=O)C(Nc1cccc(N)c1C)c1nccs1 MR,Optimize the molecule Cc1cc(C(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)c(C)o1 to have a higher MR value.,CC(=O)c1ccc(C(=O)NCC(=O)NNC(=O)c2cc(C)oc2C)o1 @@ -8814,8 +8814,8 @@ AtomNum,"The molecule consists of 12 carbon atoms, and 2 sulfur atoms.",CCC(SSC( BondNum,"There is a molecule consisting of 10 single bonds, 5 rotatable bonds, and 12 aromatic bonds.",COc1ccccc1C(C)[NH2+]C(C)c1cccc(Cl)c1Cl FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ketone group, and 1 amide group.",CCOc1ccc(CN(C)C(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)cc1OC AddComponent,Please add a hydroxyl to the molecule COc1ccc(C(=O)C(C)(CI)C(=O)c2ccc(OC)cc2)cc1.,COc1ccc(C(=O)C(C)(CI)C(=O)c2ccc(OC)cc2O)cc1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(CNC(=O)NCc2ccc(F)cc2C(F)(F)F)c(C)o1 with a nitrile.,Cc1cc(CNC(=O)NCc2ccc(C#N)cc2C(F)(F)F)c(C)o1 -DelComponent,Remove a COC(=O)C(=O)N(CC[NH+](C)C)CC(C)C from the molecule amide.,COOC(CC[NH+](C)C)C(C)C +SubComponent,Modify the molecule Cc1cc(CNC(=O)NCc2ccc(F)cc2C(F)(F)F)c(C)o1 by substituting a halo with a nitrile.,Cc1cc(CNC(=O)NCc2ccc(C#N)cc2C(F)(F)F)c(C)o1 +DelComponent,Remove a amide from the molecule COC(=O)C(=O)N(CC[NH+](C)C)CC(C)C.,COOC(CC[NH+](C)C)C(C)C LogP,Optimize the molecule CC(=O)NC1C(=O)N2C=C(NC(=O)OC(C)C)C(C(=O)OC(c3ccccc3)c3ccccc3)SC12 to have a lower LogP value.,CC(=O)NC1C(=O)N2C=C(NC(=O)OC(C)C)C(C(=O)OC(c3ccccc3)c3ccc(O)cc3)SC12 MR,Modify the molecule CC1CCC(C(C)C)N(C(=O)c2cnc3onc(C(C)C)c3c2)CC1 to increase its MR value.,CC1CCN(C(=O)c2cnc3onc(C(C)C)c3c2)C(C(C)C)C(C(=O)O)C1 QED,Optimize the molecule NC(=S)c1nccnc1NCC[NH+]1CCOCC1 to have a lower QED value.,NC(=S)c1ncc(O)nc1NCC[NH+]1CCOCC1 @@ -8833,7 +8833,7 @@ BondNum,"The molecule contains 12 single bonds, 3 double bonds, 7 rotatable bond FunctionalGroup,There is a molecule with and 1 amide group.,Cc1ccc(=O)n(CC[NH+]2CCCCC2CNC(=O)C2CCC2)n1 AddComponent,Modify the molecule CN1CC[NH+](Cc2c(NC(=O)c3ccccc3F)sc3c2CCC3)CC1 by adding a hydroxyl.,CN1CC[NH+](Cc2c(NC(=O)c3ccccc3F)sc3c2CCC3)C(O)C1 SubComponent,Substitute a halo in the molecule CC(C)(C)NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F with a hydroxyl.,CC(C)(C)NS(=O)(=O)c1cc(C(=O)[O-])c(O)cc1F -DelComponent,Modify the molecule hydroxyl by removing a OCC1OC(c2ccc3nc(-c4nc5ccccc5s4)sc3c2)CC1O.,OCC1CCC(c2ccc3nc(-c4nc5ccccc5s4)sc3c2)O1 +DelComponent,Modify the molecule OCC1OC(c2ccc3nc(-c4nc5ccccc5s4)sc3c2)CC1O by removing a hydroxyl.,OCC1CCC(c2ccc3nc(-c4nc5ccccc5s4)sc3c2)O1 LogP,Optimize the molecule Fc1ccc2c(=[Te])c3c(=[Te])c4ccccc4c(=[Te])c=3c(=[Te])c2c1 to have a higher LogP value.,CC(=O)c1ccc2c(=[Te])c3c(=[Te])c4ccccc4c(=[Te])c=3c(=[Te])c2c1 MR,Please optimize the molecule CCCNc1cc([N+](=O)[O-])cc(OCC2CCOCC2)n1 to have a higher MR value.,CCC(S)Nc1cc([N+](=O)[O-])cc(OCC2CCOCC2)n1 QED,Modify the molecule CC(C)N(CCCOc1ccccc1C#N)CC(F)(F)F to have a higher QED value.,CC(C)N(CCC(Oc1ccccc1C#N)C(=O)O)CC(F)(F)F @@ -8842,7 +8842,7 @@ BondNum,"The molecule consists of 5 single bonds, 1 double bond, 3 rotatable bon FunctionalGroup,"The molecule contains 1 amine group, and 1 nitro group.",Nc1n[nH]c(-c2ccc([N+](=O)[O-])o2)n1 AddComponent,Add a benzene ring to the molecule CC[NH+](CCCC(=O)C1CCCCC1)CCc1ccc(COC)cc1.,CC[NH+](CCCC(=O)C1CCCCC1c1ccccc1)CCc1ccc(COC)cc1 SubComponent,Modify the molecule CCC(C[NH3+])NC(=O)c1cc(F)c(F)cc1[N+](=O)[O-] by substituting a halo with a aldehyde.,CC(=O)c1cc(C(=O)NC(CC)C[NH3+])c([N+](=O)[O-])cc1F -DelComponent,Remove a CCOc1ccccc1N1C(=O)C(Nc2ccc(N3CC[NH+](C)CC3)cc2)=C(Sc2ccc(Cl)cc2)C1=O from the molecule benzene ring.,CCOc1ccccc1N1C(=O)C(NN2CC[NH+](C)CC2)=C(Sc2ccc(Cl)cc2)C1=O +DelComponent,Remove a benzene ring from the molecule CCOc1ccccc1N1C(=O)C(Nc2ccc(N3CC[NH+](C)CC3)cc2)=C(Sc2ccc(Cl)cc2)C1=O.,CCOc1ccccc1N1C(=O)C(NN2CC[NH+](C)CC2)=C(Sc2ccc(Cl)cc2)C1=O LogP,Modify the molecule CCC(CC)(CC)Nc1snc(C)c1C#N to have a higher LogP value.,CCC(CC)(CC)c1snc(C)c1C#N MR,Modify the molecule COc1cc(NC(=O)c2c(C)nn3ccc(-c4ccccc4C(F)(F)F)nc23)ccn1 to have a lower MR value.,COc1cc(NC(=O)c2c(C)nn3ccc(-c4ccccc4C(F)F)nc23)ccn1 QED,Please modify the molecule O=C(C[NH2+]CC1CC1)NCC(c1cccc(Cl)c1)[NH+]1CCOCC1 to decrease its QED value.,O=C(C[NH2+]CC1CC1)NCC(c1ccccc1)[NH+]1CCOCC1 @@ -8851,7 +8851,7 @@ BondNum,"There is a molecule composed of 13 single bonds, 1 triple bond, and 8 r FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 ketone group, 1 ester group, and 1 amide group.",CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2C(C)=O)c1C AddComponent,Please add a hydroxyl to the molecule CCCC(NC(=O)c1ccc(N(C)C)cc1)C(N)=[NH+]O.,CCCC(NC(=O)c1ccc(N(C)C)c(O)c1)C(N)=[NH+]O SubComponent,Please substitute a halo in the molecule CCC(CC)(CNc1ccc(C(N)=S)c(Br)c1)SC with a thiol.,CCC(CC)(CNc1ccc(C(N)=S)c(S)c1)SC -DelComponent,Please remove a CCC1CCC([NH3+])C(Oc2ccc3c(c2)CCC(=O)N3)C1 from the molecule amide.,CCC1CCC([NH3+])C(Oc2ccc3c(c2)C3)C1 +DelComponent,Please remove a amide from the molecule CCC1CCC([NH3+])C(Oc2ccc3c(c2)CCC(=O)N3)C1.,CCC1CCC([NH3+])C(Oc2ccc3c(c2)C3)C1 LogP,Please modify the molecule CN1N=C(C(C)(C)C(=O)[O-])CC1=O to increase its LogP value.,CN=CC(C)(C)C(=O)[O-] MR,Please modify the molecule CC(=O)Nc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c2=O)cc1 to increase its MR value.,CC(=O)Nc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)Nc4ccc(C)cc4C)c(CCC=O)c3c2=O)cc1 QED,Please modify the molecule CC(F)c1coc(=O)n1-c1ccnc(NC(C)c2ncc(-c3ccnc(C(F)(F)F)c3)cn2)n1 to increase its QED value.,CC(C#N)c1coc(=O)n1-c1ccnc(NC(C)c2ncc(-c3ccnc(C(F)(F)F)c3)cn2)n1 @@ -8868,8 +8868,8 @@ AtomNum,"There is a molecule composed of 11 carbon atoms, 3 oxygen atoms, 2 nitr BondNum,"Please generate a molecule composed of 20 single bonds, 2 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",COCCOCC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccccc1 FunctionalGroup,"The molecule has 1 amine group, and 1 sulfone group.",Cc1cc(CNCC2CCCS2(=O)=O)c(C)n1C AddComponent,Modify the molecule NC(=O)c1c(-c2cc(F)ccc2F)noc1C(F)(F)Cl by adding a hydroxyl.,NC(=O)c1c(-c2cc(F)cc(O)c2F)noc1C(F)(F)Cl -SubComponent,Modify the molecule halo by substituting a CC(C)Oc1cccc(C(CCCC(F)(F)F)NN)c1 with a hydroxyl.,CC(C)Oc1cccc(C(CCCC(O)(F)F)NN)c1 -DelComponent,Please remove a CC(CC(=O)Nc1cc2oc3cc(=[N+](C)C)ccc-3nc2c2ccccc12)c1ccc(S(=O)(=O)O)cc1 from the molecule amide.,CC(c1ccc(S(=O)(=O)O)cc1)c1cc2oc3cc(=[N+](C)C)ccc-3nc2c2ccccc12 +SubComponent,Modify the molecule CC(C)Oc1cccc(C(CCCC(F)(F)F)NN)c1 by substituting a halo with a hydroxyl.,CC(C)Oc1cccc(C(CCCC(O)(F)F)NN)c1 +DelComponent,Please remove a amide from the molecule CC(CC(=O)Nc1cc2oc3cc(=[N+](C)C)ccc-3nc2c2ccccc12)c1ccc(S(=O)(=O)O)cc1.,CC(c1ccc(S(=O)(=O)O)cc1)c1cc2oc3cc(=[N+](C)C)ccc-3nc2c2ccccc12 LogP,Modify the molecule Cc1cc(CNC(=O)c2cnn(Cc3ccccc3Cl)c2)c(C)o1 to have a lower LogP value.,Cc1cc(CNC(=O)c2cnn(Cc3ccccc3NO)c2)c(C)o1 MR,Please optimize the molecule C[NH+](C)C=CC(=O)c1sccc1Br to have a lower MR value.,C[NH+](C)C=CC(=O)c1cccs1 QED,Please modify the molecule CC(O)CN(CCC(=O)[O-])C(=O)c1ccccc1Cl to decrease its QED value.,CC(O)CN(CCC(=O)[O-])C(=O)c1ccccc1C(=O)[OH] @@ -8878,7 +8878,7 @@ BondNum,"There is a molecule composed of 17 single bonds, 3 double bonds, 9 rota FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, and 3 halo groups.",O=C(Nc1c(F)cc(F)cc1Cl)C1CCC[NH2+]C1 AddComponent,Add a hydroxyl to the molecule CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7C8CCC(C8)N7C(=O)C(NC(=O)OC)C7CCOCC7)nc65)c4)ccc32)[nH]1)C(=O)C(NC(=O)OC)c1ccccc1.,COC(=O)NC(C(=O)N(CCCO)Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7C8CCC(C8)N7C(=O)C(NC(=O)OC)C7CCOCC7)nc65)c4)ccc32)[nH]1)c1ccccc1 SubComponent,Modify the molecule CCCCN(CCCC)c1ccc(C=Cc2ccc(C(C#N)=C(C#N)C#N)s2)c(OCc2ccccc2)c1 by substituting a nitrile with a halo.,CCCCN(CCCC)c1ccc(C=Cc2ccc(C(I)=C(C#N)C#N)s2)c(OCc2ccccc2)c1 -DelComponent,Modify the molecule amide by removing a CN1CC[NH+](Cc2ccccc2CNC(=O)CCC([NH3+])C(=O)[O-])CC1.,CN1CC[NH+](Cc2ccccc2CCC([NH3+])C(=O)[O-])CC1 +DelComponent,Modify the molecule CN1CC[NH+](Cc2ccccc2CNC(=O)CCC([NH3+])C(=O)[O-])CC1 by removing a amide.,CN1CC[NH+](Cc2ccccc2CCC([NH3+])C(=O)[O-])CC1 LogP,Please modify the molecule CN(CC1CC1)S(=O)(=O)NCC1CCC[NH+]1CC1CCCCC1 to increase its LogP value.,CN(CC1CC1)S(=O)(=O)CC1CCC[NH+]1CC1CCCCC1 MR,Modify the molecule CN(CC1(O)CC[NH+](Cc2ccccc2)C1)C(=O)C1(C)CCCOC1 to increase its MR value.,CN(CC1(C(=O)[OH])CC[NH+](Cc2ccccc2)C1)C(=O)C1(C)CCCOC1 QED,Please optimize the molecule CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c(C(C)(C)C)c1 to have a lower QED value.,CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)c(O)c3Cl)CC2)c(C(C)(C)C)c1 @@ -8886,8 +8886,8 @@ AtomNum,"There is a molecule with 18 carbon atoms, 5 oxygen atoms, 1 nitrogen at BondNum,"The molecule contains 21 single bonds, 2 double bonds, 6 rotatable bonds, and 12 aromatic bonds.",CC[NH+](CC)CCCC1CCCCN1C(=O)N1c2ccccc2C(=O)Nc2cccnc21 FunctionalGroup,The molecule contains and 1 hydroxyl group.,CCc1nnc(C)cc1C(O)Cc1ccn(C)n1 AddComponent,Please add a carboxyl to the molecule O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)c1n[nH]nc1-c1ccccc1.,O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)c1n[nH]nc1-c1ccccc1C(=O)O -SubComponent,Please substitute a N#Cc1ccc(N2Cc3ccccc3C2)cn1 in the molecule nitrile with a nitro.,ONc1ccc(N2Cc3ccccc3C2)cn1 -DelComponent,Please remove a CCC[NH2+]CC1CCCCN1Cc1ccc(Cl)s1 from the molecule halo.,CCC[NH2+]CC1CCCCN1Cc1cccs1 +SubComponent,Please substitute a nitrile in the molecule N#Cc1ccc(N2Cc3ccccc3C2)cn1 with a nitro.,ONc1ccc(N2Cc3ccccc3C2)cn1 +DelComponent,Please remove a halo from the molecule CCC[NH2+]CC1CCCCN1Cc1ccc(Cl)s1.,CCC[NH2+]CC1CCCCN1Cc1cccs1 LogP,Modify the molecule CON=C1CN(S(=O)(=O)c2ccc(C)cc2)C1C to decrease its LogP value.,CON=C1CN(S(C)(=O)=O)C1C MR,Please optimize the molecule C[NH2+]Cc1ccc(S(=O)(=O)N(CC(C)C)C(C)C)o1 to have a higher MR value.,CC(C)CN(C(C)C)S(=O)(=O)c1ccc(C[NH2+]CO)o1 QED,Modify the molecule O=C([O-])n1nncc1Br to decrease its QED value.,O=C([O-])n1ccnn1 @@ -8895,7 +8895,7 @@ AtomNum,"Please generate a molecule with 18 carbon atoms, 2 oxygen atoms, and 1 BondNum,"Please generate a molecule composed of 19 single bonds, 9 rotatable bonds, and 18 aromatic bonds.",CCC1OC(c2ccc(C)c(CO)c2)C(OCc2ccccc2)C(OCc2ccccc2)C1C FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amide group, 1 amine group, and 1 sulfone group.",COCCCC1(CNC(=O)C2C[NH2+]CC(NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21 AddComponent,Add a benzene ring to the molecule Cc1ccc(Cc2c(-c3ccco3)nc3ccc(Br)cn23)cc1.,Cc1ccc(Cc2c(-c3ccc(-c4ccccc4)o3)nc3ccc(Br)cn23)cc1 -SubComponent,Modify the molecule nitrile by substituting a Cc1ccc(CCNc2c(F)cc(C#N)cc2F)cn1 with a carboxyl.,Cc1ccc(CCNc2c(F)cc(C(=O)[OH])cc2F)cn1 +SubComponent,Modify the molecule Cc1ccc(CCNc2c(F)cc(C#N)cc2F)cn1 by substituting a nitrile with a carboxyl.,Cc1ccc(CCNc2c(F)cc(C(=O)[OH])cc2F)cn1 DelComponent,Remove a amine from the molecule CCCOc1ccc(NC2CCCC3CC32)cc1.,CCCOc1ccc(C2CCCC3CC32)cc1 LogP,Modify the molecule Cc1nc(Cl)cc2nnc(C3CCCC3)n12 to have a lower LogP value.,CC(=O)c1cc2nnc(C3CCCC3)n2c(C)n1 MR,Please optimize the molecule CCOCCSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)O to have a higher MR value.,CCOCCSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)NO @@ -8905,7 +8905,7 @@ BondNum,"Please generate a molecule composed of 9 single bonds, 2 double bonds, FunctionalGroup,The molecule consists of and 2 hydroxyl groups.,CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC AddComponent,Add a hydroxyl to the molecule Cc1nn(-c2ccc(F)cc2)c2c1c(=O)c(C(=O)[O-])cn2C.,Cc1nn(-c2ccc(F)c(O)c2)c2c1c(=O)c(C(=O)[O-])cn2C SubComponent,Please substitute a halo in the molecule Cc1cc(OCC=C(c2ccc(Cl)cc2)c2ccc(C#Cc3ccccn3)cc2)ccc1OCC(=O)[O-] with a aldehyde.,CC(=O)c1ccc(C(=CCOc2ccc(OCC(=O)[O-])c(C)c2)c2ccc(C#Cc3ccccn3)cc2)cc1 -DelComponent,Modify the molecule amine by removing a COc1c(-c2cc(C(=O)Nc3cc(C[NH+]4CCCC4)cc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnn(C)c1.,COc1c(-c2cc(C(=O)Nc3cc(C[NH+]4CCCC4)cc(C(F)(F)F)c3)ccc2C)cc2cncnc2c1-c1cnn(C)c1 +DelComponent,Modify the molecule COc1c(-c2cc(C(=O)Nc3cc(C[NH+]4CCCC4)cc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnn(C)c1 by removing a amine.,COc1c(-c2cc(C(=O)Nc3cc(C[NH+]4CCCC4)cc(C(F)(F)F)c3)ccc2C)cc2cncnc2c1-c1cnn(C)c1 LogP,Please optimize the molecule CCOCC[NH2+]C1c2ccccc2-c2cc(Cl)c(N(CC)CC)cc21 to have a lower LogP value.,CCOCC[NH2+]C1c2ccccc2-c2ccc(N(CC)CC)cc21 MR,Please modify the molecule C[NH2+]CCCc1csc2cccc(C(F)(F)F)c12 to decrease its MR value.,C[NH2+]CCCc1csc2cccc(C(F)F)c12 QED,Modify the molecule O=c1ccnc(-c2ccc(F)c3ccccc23)[nH]1 to decrease its QED value.,O=c1ccnc(-c2cccc3ccccc23)[nH]1 @@ -8967,7 +8967,7 @@ AtomNum,"There is a molecule composed of 15 carbon atoms, 2 oxygen atoms, and 3 BondNum,"There is a molecule consisting of 9 single bonds, 1 triple bond, 3 rotatable bonds, and 18 aromatic bonds.",Cc1c(-c2cccc(Cl)c2)nc(N)c(C#N)c1-c1ccc(N(C)C)cc1 FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 amide group, and 2 halo groups.",O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccccc1I AddComponent,Please add a hydroxyl to the molecule COc1cc(C[NH2+]C(C)(C)C)cc(Br)c1OC(C)C(=O)[O-].,COc1cc(C[NH2+]C(C)(C)CO)cc(Br)c1OC(C)C(=O)[O-] -SubComponent,Modify the molecule hydroxyl by substituting a CCC(C)(NC(=O)C1CC(O)CN1C(=O)C(CO)NC(=O)CCC(=O)[O-])C(=O)NC(Cc1ccncc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C)(C)C(C)=O with a carboxyl.,CCC(C)(NC(=O)C1CC(C(=O)[OH])CN1C(=O)C(CO)NC(=O)CCC(=O)[O-])C(=O)NC(Cc1ccncc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C)(C)C(C)=O +SubComponent,Modify the molecule CCC(C)(NC(=O)C1CC(O)CN1C(=O)C(CO)NC(=O)CCC(=O)[O-])C(=O)NC(Cc1ccncc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C)(C)C(C)=O by substituting a hydroxyl with a carboxyl.,CCC(C)(NC(=O)C1CC(C(=O)[OH])CN1C(=O)C(CO)NC(=O)CCC(=O)[O-])C(=O)NC(Cc1ccncc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CCCC[NH3+])C(=O)NC(C)(C)C(C)=O DelComponent,Please remove a halo from the molecule [NH3+]CC1CC[NH+](Cc2ncc(Cl)s2)C1.,[NH3+]CC1CC[NH+](Cc2nccs2)C1 LogP,Please modify the molecule Ic1ccc(-n2cc(-c3nc4ccccc4[nH]3)nn2)cc1 to decrease its LogP value.,In1cc(-c2nc3ccccc3[nH]2)nn1 MR,Optimize the molecule CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CC[NH2+]CC1 to have a higher MR value.,CC(CN(C(=O)c1ccc(C(=O)[OH])cc1)c1ccccn1)N1CC[NH2+]CC1 @@ -8977,7 +8977,7 @@ BondNum,"There is a molecule composed of 10 single bonds, 1 double bond, 4 rotat FunctionalGroup,There is a molecule consisting of and 1 benzene ring group.,Cc1ccc(-c2ccc3c(NC(=O)NCC[NH+]4CCCCC4)n[nH]c3c2)cc1 AddComponent,Please add a hydroxyl to the molecule CCC(C)C(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)[O-].,CCC(C)C(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(C)(O)C(=O)NC(CO)C(=O)[O-] SubComponent,Modify the molecule O=C([O-])CCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCOCCO by substituting a hydroxyl with a thiol.,O=C([O-])CCCCCCCCCCCCC(=O)NCCOCCOCC(=O)NCCOCCS -DelComponent,Modify the molecule amide by removing a Cn1ccnc1C(NC(=O)C=Cc1ccc(C(F)(F)F)cc1)c1ccccc1.,Cn1ccnc1C(Cc1ccc(C(F)(F)F)cc1)c1ccccc1 +DelComponent,Modify the molecule Cn1ccnc1C(NC(=O)C=Cc1ccc(C(F)(F)F)cc1)c1ccccc1 by removing a amide.,Cn1ccnc1C(Cc1ccc(C(F)(F)F)cc1)c1ccccc1 LogP,Please modify the molecule CCC(CCCCC(O)COCc1ccccc1)n1cnc2c(Cl)ncnc21 to increase its LogP value.,CCC(CCCCCCOCc1ccccc1)n1cnc2c(Cl)ncnc21 MR,Modify the molecule CNc1ccc(C(F)(F)F)cc1C(=O)NCC(C)S(C)=O to have a lower MR value.,CNc1ccc(C(F)F)cc1C(=O)NCC(C)S(C)=O QED,Please modify the molecule Cc1ccccc1C(=O)C=CC(F)(F)F to increase its QED value.,Cc1ccccc1C(=O)C=CC(F)(F)C(=O)[OH] @@ -9004,7 +9004,7 @@ BondNum,"The molecule contains 3 single bonds, 1 triple bond, 1 rotatable bond, FunctionalGroup,"The molecule is composed of 1 hydroxyl group, 1 thioether group, and 1 sulfide group.",CCCC(O)CCC1Cc2ccccc2S1 AddComponent,Add a amine to the molecule CCOC(=Cc1ccc(F)cc1)OC(=O)c1ccccc1.,CCOC(=Cc1ccc(F)cc1N)OC(=O)c1ccccc1 SubComponent,Substitute a halo in the molecule Cc1ccc(-n2nc(CCl)cc2C)cc1Cl with a nitrile.,Cc1ccc(-n2nc(CC#N)cc2C)cc1Cl -DelComponent,Remove a Cn1ccnc1-c1[nH]c(-c2ccncc2)nc1-c1ccc(Cl)cc1 from the molecule halo.,Cn1ccnc1-c1[nH]c(-c2ccncc2)nc1-c1ccccc1 +DelComponent,Remove a halo from the molecule Cn1ccnc1-c1[nH]c(-c2ccncc2)nc1-c1ccc(Cl)cc1.,Cn1ccnc1-c1[nH]c(-c2ccncc2)nc1-c1ccccc1 LogP,Please modify the molecule COc1ccc(F)cc1C(C)CC[NH2+]C(C)C to decrease its LogP value.,COc1ccc(C#N)cc1C(C)CC[NH2+]C(C)C MR,Modify the molecule O=C([O-])Cc1ccc(-c2ccccc2)cn1 to increase its MR value.,O=C([O-])Cc1ccc(-c2ccc(O)cc2)cn1 QED,Modify the molecule CCOC(=O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1 to increase its QED value.,CCOC(=O)c1cc(O)cc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1 @@ -9012,7 +9012,7 @@ AtomNum,"The molecule is composed of 19 carbon atoms, and 2 oxygen atoms.",CC(=O BondNum,"There is a molecule with 14 single bonds, 2 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",CC1CCCCC1NC(=O)c1cc(C2CC2)[nH]c(=O)c1 FunctionalGroup,"There is a molecule consisting of 2 halo groups, and 1 sulfone group.",CC1(C)C2CCC13CS(=O)(=O)N1OC13C2(Br)Br AddComponent,Modify the molecule C=CCN1C(=O)c2cc(C)c(C)cc2C1=O by adding a amine.,C=CCN1C(=O)c2cc(C)c(CN)cc2C1=O -SubComponent,Modify the molecule hydroxyl by substituting a COc1ccc(OCC(O)CNC(=O)c2cc3cc(C)ccc3n2C)cc1 with a thiol.,COc1ccc(OCC(S)CNC(=O)c2cc3cc(C)ccc3n2C)cc1 +SubComponent,Modify the molecule COc1ccc(OCC(O)CNC(=O)c2cc3cc(C)ccc3n2C)cc1 by substituting a hydroxyl with a thiol.,COc1ccc(OCC(S)CNC(=O)c2cc3cc(C)ccc3n2C)cc1 DelComponent,Remove a hydroxyl from the molecule CCOCC(O)c1ccc2cc(OC)ccc2c1.,CCOCCc1ccc2cc(OC)ccc2c1 LogP,Optimize the molecule Cc1ccccc1C(C(=O)NC(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1 to have a lower LogP value.,CC(C)NC(=O)C(C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C1CC1 MR,Please optimize the molecule COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C to have a higher MR value.,COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(C(F)(F)NO)c3)CC2)cc1C @@ -9021,7 +9021,7 @@ AtomNum,"There is a molecule consisting of 18 carbon atoms, 4 oxygen atoms, 2 ni BondNum,"Please generate a molecule with 12 single bonds, 3 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",Nc1ccc(Cl)cc1S(=O)(=O)NCCC1=CCCCC1 FunctionalGroup,"There is a molecule with 1 benzene ring group, and 2 amide groups.",CCCCCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C1CCC1 AddComponent,Add a amine to the molecule C[NH+](C)CCNC(=O)C1CCCN(C(=O)NC2CC2)C1.,C[NH+](C)CCNC(=O)C1CN(C(=O)NC2CC2)CCC1N -SubComponent,Substitute a Cc1c(Cl)c(-c2n[nH]c(=S)n2C2CC2)nn1C in the molecule halo with a carboxyl.,Cc1c(C(=O)[OH])c(-c2n[nH]c(=S)n2C2CC2)nn1C +SubComponent,Substitute a halo in the molecule with a carboxyl.,Cc1c(C(=O)[OH])c(-c2n[nH]c(=S)n2C2CC2)nn1C DelComponent,Remove a hydroxyl from the molecule OC(Cn1cnc2ccccc21)c1ccccc1Cl.,Clc1ccccc1CCn1cnc2ccccc21 LogP,Modify the molecule CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)OC)c2)cc1 to have a higher LogP value.,CCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(C(=O)OC)c2)cc1 MR,Please optimize the molecule COCCn1c(-c2c(N)cccc2F)nc2ccccc21 to have a higher MR value.,COCCn1c(-c2c(N)cccc2NO)nc2ccccc21 @@ -9030,7 +9030,7 @@ AtomNum,"The molecule has 22 carbon atoms, 4 oxygen atoms, 5 nitrogen atoms, and BondNum,"There is a molecule consisting of 7 single bonds, 3 rotatable bonds, and 15 aromatic bonds.",Cc1cc(C)n2nc(SCc3[nH+]cc(Cl)n3C)nc2n1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 amide group, 2 amine groups, and 1 halo group.",COCC[NH+]=C1NC(=O)C(C)(c2ccc(Cl)cc2)N1 AddComponent,Please add a benzene ring to the molecule Cc1ccc(C(=O)Nc2cc(F)ccc2F)cc1NC(=O)C[NH+]1CCC(C(=O)NCC(=O)Nc2cccc(Cl)c2Cl)CC1.,Cc1ccc(C(=O)Nc2cc(F)ccc2F)cc1NC(=O)C[NH+]1CCC(C(=O)NCC(=O)Nc2cccc(Cl)c2Cl)(c2ccccc2)CC1 -SubComponent,Substitute a CC1C[NH+](C)CCC1n1c(=S)[nH]c2cc(F)c(Cl)cc21 in the molecule halo with a nitro.,CC1C[NH+](C)CCC1n1c(=S)[nH]c2cc(NO)c(Cl)cc21 +SubComponent,Substitute a halo in the molecule with a nitro.,CC1C[NH+](C)CCC1n1c(=S)[nH]c2cc(NO)c(Cl)cc21 DelComponent,Please remove a hydroxyl from the molecule [NH3+]C(Cc1cccc(O)c1)C(=O)[O-].,[NH3+]C(Cc1ccccc1)C(=O)[O-] LogP,Please optimize the molecule CC(O)c1ccc(SCc2[nH+]cc(Cl)n2C)cc1 to have a lower LogP value.,CC(O)SCc1[nH+]cc(Cl)n1C MR,Please optimize the molecule CC(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)C2CCS(=O)(=O)C2)cc1 to have a higher MR value.,CC(=O)c1cccc(CN(C(=O)COc2ccc(C(C)C)cc2)C2CCS(=O)(=O)C2)c1 @@ -9040,7 +9040,7 @@ BondNum,"Please generate a molecule with 8 single bonds, 1 double bond, 4 rotata FunctionalGroup,"The molecule contains 1 amine group, 1 nitrile group, and 1 sulfone group.",N#Cc1ncccc1S(=O)(=O)NC1CC=CCC1 AddComponent,Add a benzene ring to the molecule CCCC(Cc1cscn1)(C(=O)OCC)C(=O)OCC.,CCOC(=O)C(Cc1cscn1)(CC(C)c1ccccc1)C(=O)OCC SubComponent,Please substitute a halo in the molecule O=C(C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2ccc(C(=O)N3CCCC3)c(Cl)c2)CC1)Nc1ccc(Cl)c(C(=O)N2CCCCC2)c1 with a nitrile.,N#Cc1cc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)N4CCCCC4)c3)CC2)ccc1C(=O)N1CCCC1 -DelComponent,Remove a CCOC(=O)CCN(CC[NH+](CC)CC)C(=O)COc1cc(C)ccc1C from the molecule benzene ring.,CCOCC(=O)N(CCC(=O)OCC)CC[NH+](CC)CC +DelComponent,Remove a benzene ring from the molecule CCOC(=O)CCN(CC[NH+](CC)CC)C(=O)COc1cc(C)ccc1C.,CCOCC(=O)N(CCC(=O)OCC)CC[NH+](CC)CC LogP,Please optimize the molecule CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N+](C)(C)C to have a lower LogP value.,CC(=O)NCCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC[N+](C)(C)C MR,Please modify the molecule COCCCC(=O)NC(CCC(=O)[O-])c1ccccc1 to decrease its MR value.,COCCCC(=O)NCCCC(=O)[O-] QED,Modify the molecule O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(I)c(OCc2cccc(F)c2)c(I)c1 to decrease its QED value.,CC(=O)c1ccc2nc(C3CCCCC3)n(N=Cc3cc(I)c(OCc4cccc(F)c4)c(I)c3)c(=O)c2c1 @@ -9049,7 +9049,7 @@ BondNum,"The molecule is composed of 16 single bonds, 11 rotatable bonds, and 5 FunctionalGroup,The molecule has and 1 benzene ring group.,COc1ccc(C)cc1C([NH3+])CCCC(=O)[O-] AddComponent,Please add a hydroxyl to the molecule Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCc1sccc1-n1cccc1.,Cc1onc(-c2c(Cl)cc(O)cc2Cl)c1C(=O)OCc1sccc1-n1cccc1 SubComponent,Modify the molecule CCC1CCC[NH+]1CC(C)(C)O by substituting a hydroxyl with a aldehyde.,CC(=O)C(C)(C)C[NH+]1CCCC1CC -DelComponent,Remove a COc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cc1OC from the molecule amine.,COc1ccc(-c2nc(C3(c4ccc(-c5cncnc5)cc4)CCC3)no2)cc1OC +DelComponent,Remove a amine from the molecule COc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cc1OC.,COc1ccc(-c2nc(C3(c4ccc(-c5cncnc5)cc4)CCC3)no2)cc1OC LogP,Modify the molecule O=C(Cc1cccc(F)c1)NCCNC(=O)NCc1ccc(N2CCCC2=O)cc1 to have a higher LogP value.,O=C(Cc1cccc(F)c1)NCCNC(=O)NCc1ccc(N2CCCC2=O)c(-c2ccccc2)c1 MR,Please modify the molecule CCOc1ccc(C=CC(=O)Nc2ccc(CC#N)cc2)cc1OCC to increase its MR value.,CC(=O)Cc1ccc(NC(=O)C=Cc2ccc(OCC)c(OCC)c2)cc1 QED,Optimize the molecule COC(=O)C1CCCC12OCCO2 to have a lower QED value.,COC(=O)C1(C(=O)O)CCCC12OCCO2 @@ -9075,8 +9075,8 @@ AtomNum,"Please generate a molecule consisting 19 carbon atoms, 1 oxygen atom, 2 BondNum,"There is a molecule with 8 single bonds, 5 rotatable bonds, and 15 aromatic bonds.",Cc1nc(CCn2c(CCCl)nc3cccc(C)c32)no1 FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 amide group, 1 amine group, and 1 sulfone group.",Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC([NH3+])C3)cc2)c1C AddComponent,Please add a hydroxyl to the molecule CCOc1ccc2cc3c(N)c(C(=O)N(c4ccccc4)c4ccccc4)sc3nc2c1.,Nc1c(C(=O)N(c2ccccc2)c2ccccc2)sc2nc3cc(OCCO)ccc3cc12 -SubComponent,Modify the molecule halo by substituting a C[NH+](C)CCOc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1 with a nitrile.,C[NH+](C)CCOc1cccc(CNC(=O)c2nn(-c3ccc(C#N)cc3)c3c2CCC3)c1 -DelComponent,Modify the molecule amine by removing a CCNc1nnc(CCCCCC[NH3+])n1CC.,CCc1nnc(CCCCCC[NH3+])n1CC +SubComponent,Modify the molecule C[NH+](C)CCOc1cccc(CNC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c1 by substituting a halo with a nitrile.,C[NH+](C)CCOc1cccc(CNC(=O)c2nn(-c3ccc(C#N)cc3)c3c2CCC3)c1 +DelComponent,Modify the molecule CCNc1nnc(CCCCCC[NH3+])n1CC by removing a amine.,CCc1nnc(CCCCCC[NH3+])n1CC LogP,Please optimize the molecule COc1cc(NC2CCC(C)(C)CC2)ccc1F to have a higher LogP value.,COc1cc(NC2CCC(C)(Cc3ccccc3)CC2)ccc1F MR,Modify the molecule O=c1cc(C(O)(O)O)[nH]n1-c1ccccc1 to have a higher MR value.,CC(=O)C(O)(O)c1cc(=O)n(-c2ccccc2)[nH]1 QED,Optimize the molecule CCCC[Se]C1=C(Sc2ccccc2Cl)COc2ccc(C)cc21 to have a higher QED value.,CCCC[Se]C1=C(Sc2ccccc2C#N)COc2ccc(C)cc21 @@ -9084,7 +9084,7 @@ AtomNum,"There is a molecule with 12 carbon atoms, 2 oxygen atoms, and 4 nitroge BondNum,"There is a molecule composed of 9 single bonds, 3 double bonds, 6 rotatable bonds, and 16 aromatic bonds.",CCOC(=O)CCc1cc2c(Cl)nccc2n1S(=O)(=O)c1ccccc1 FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 2 amide groups, and 1 nitrile group.",COc1cc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC#N AddComponent,Modify the molecule CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(I)c(OCc4cccc(Cl)c4)c(I)c3)c(=O)n2C1c1ccc(SC)cc1 by adding a benzene ring.,CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(I)c(OCc4cccc(Cl)c4)c(I)c3)c(=O)n2C1c1ccc(SC)c(-c2ccccc2)c1 -SubComponent,Modify the molecule halo by substituting a Cc1c(Br)cccc1C(=O)NC1C[NH2+]CCC1C with a nitro.,Cc1c(NO)cccc1C(=O)NC1C[NH2+]CCC1C +SubComponent,Modify the molecule Cc1c(Br)cccc1C(=O)NC1C[NH2+]CCC1C by substituting a halo with a nitro.,Cc1c(NO)cccc1C(=O)NC1C[NH2+]CCC1C DelComponent,Remove a benzene ring from the molecule COCOc1ccc(CC2CN(C)C(NS(=O)(=O)c3ccc(C)cc3)=N2)cc1.,COCOCC1CN(C)C(NS(=O)(=O)c2ccc(C)cc2)=N1 LogP,Please modify the molecule NC(=O)CCC([NH3+])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(=O)NCC(=O)[O-] to increase its LogP value.,CC([NH3+])C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(=O)NCC(=O)[O-] MR,Optimize the molecule COc1ccc(SCN2C(=O)N(C(=O)OC(C)(C)C)C(O)C2(C)C)cc1OC to have a higher MR value.,CC(=O)C1N(C(=O)OC(C)(C)C)C(=O)N(CSc2ccc(OC)c(OC)c2)C1(C)C @@ -9094,7 +9094,7 @@ BondNum,"Please generate a molecule composed of 13 single bonds, 3 double bonds, FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ester group, and 4 halo groups.",COC(=O)C(C)C(c1ccc2c(c1)OC1(CC[NH2+]CC1)C(Cc1cc(Cl)ccc1C(F)(F)F)C2)C1CC1 AddComponent,Please add a benzene ring to the molecule COc1ccccc1CC(CNC(=O)c1sc(C)nc1C)C(=O)[O-].,COc1ccccc1C(c1ccccc1)C(CNC(=O)c1sc(C)nc1C)C(=O)[O-] SubComponent,Please substitute a hydroxyl in the molecule CC(=O)NC(C)C(=O)Nc1ccc2[nH]c(=O)c(C(=O)N(C(=O)C([NH3+])c3ccc(O)cc3)C3C(=O)N4C(C(=O)[O-])=C(COC(C)=O)CSC34)cc2c1 with a aldehyde.,CC(=O)c1ccc(C([NH3+])C(=O)N(C(=O)c2cc3cc(NC(=O)C(C)NC(C)=O)ccc3[nH]c2=O)C2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CSC23)cc1 -DelComponent,Remove a COC(=O)c1c(F)c(F)c(C(O)C[NH3+])c(F)c1F from the molecule hydroxyl.,COC(=O)c1c(F)c(F)c(CC[NH3+])c(F)c1F +DelComponent,Remove a hydroxyl from the molecule COC(=O)c1c(F)c(F)c(C(O)C[NH3+])c(F)c1F.,COC(=O)c1c(F)c(F)c(CC[NH3+])c(F)c1F LogP,Please optimize the molecule C=CC(=O)NCOC(=O)CCCCCCCCC to have a higher LogP value.,C=CC(=O)NCOC(=O)CCCCC(CCCC)c1ccccc1 MR,Optimize the molecule O=C(CSc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)N=Nc1c(O)[nH]c2ccccc12 to have a higher MR value.,O=C(N=Nc1c(O)[nH]c2ccccc12)C(Sc1nnc(-c2ccc(Br)cc2)n1-c1ccccc1)c1ccccc1 QED,Optimize the molecule CNc1nc2sc(CCc3ccc(F)cc3)nc2c2c1ncn2C to have a lower QED value.,CNc1nc2sc(CCc3ccc(F)cc3)nc2c2c1nc(-c1ccccc1)n2C @@ -9102,8 +9102,8 @@ AtomNum,"There is a molecule composed of 72 carbon atoms, and 6 nitrogen atoms." BondNum,"Please generate a molecule composed of 11 single bonds, 1 double bond, 4 rotatable bonds, and 18 aromatic bonds.",O=C(NC1CCCC1)Oc1cc(-c2ccccc2)cc(-c2ccccc2)c1 FunctionalGroup,There is a molecule composed of and 1 sulfide group.,C#Cc1cccc(C#Cc2ccc(C#Cc3cccc(C#C)n3)s2)n1 AddComponent,Add a benzene ring to the molecule Cc1ncsc1C(C)[NH2+]CC1CCCCS1.,Cc1ncsc1C(C)[NH2+]C(c1ccccc1)C1CCCCS1 -SubComponent,Modify the molecule nitrile by substituting a C#CCC(C)Nc1cccc(SC)c1C#N with a nitro.,C#CCC(C)Nc1cccc(SC)c1NO -DelComponent,Please remove a O=P([O-])([O-])C(Nc1ncccn1)P(=O)([O-])[O-] from the molecule amine.,O=P([O-])([O-])C(c1ncccn1)P(=O)([O-])[O-] +SubComponent,Modify the molecule C#CCC(C)Nc1cccc(SC)c1C#N by substituting a nitrile with a nitro.,C#CCC(C)Nc1cccc(SC)c1NO +DelComponent,Please remove a amine from the molecule O=P([O-])([O-])C(Nc1ncccn1)P(=O)([O-])[O-].,O=P([O-])([O-])C(c1ncccn1)P(=O)([O-])[O-] LogP,Optimize the molecule CC(Nc1ncnc(N)c1C#Cc1ccc(F)cn1)c1nc(=O)c2c(Cl)cccc2[nH]1 to have a lower LogP value.,CC(Nc1ncnc(N)c1C#Cc1ccc(C(=O)[OH])cn1)c1nc(=O)c2c(Cl)cccc2[nH]1 MR,Please modify the molecule Cc1cc(Cl)ccc1NC1=C(c2ccccc2)C(=O)N(c2ccc(Br)cc2)C1=O to decrease its MR value.,Cc1cc(Cl)ccc1NC1=C(c2ccccc2)C(=O)N(c2ccccc2)C1=O QED,Optimize the molecule O=C=NCC1(c2ccc(Cl)c(Cl)c2)CCCC1 to have a higher QED value.,N#Cc1ccc(C2(CN=C=O)CCCC2)cc1Cl @@ -9120,8 +9120,8 @@ AtomNum,"Please generate a molecule consisting 16 carbon atoms, 1 oxygen atom, 2 BondNum,"The molecule consists of 11 single bonds, 2 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",C=CCN1CCN(C(=O)Nc2ccccc2C)c2cccnc21 FunctionalGroup,Please generate a molecule consisting and 1 ketone group.,CCCCc1ccc2c(c1)OCCOCCOc1ccc(C(C)=O)cc1OCCOCCO2 AddComponent,Add a benzene ring to the molecule O=C(NC1CCN(C(=O)C2CCCCC2)C1)C1OCC2COCCC21.,O=C(NC1CCN(C(=O)C2CCCCC2)C1c1ccccc1)C1OCC2COCCC21 -SubComponent,Substitute a Cc1ccc(C(=O)N2CCCC(C(=O)NNC(=O)c3ccc(-c4ccc(F)cc4)s3)C2)cc1 in the molecule halo with a nitrile.,Cc1ccc(C(=O)N2CCCC(C(=O)NNC(=O)c3ccc(-c4ccc(C#N)cc4)s3)C2)cc1 -DelComponent,Remove a Cc1cn2c(-c3nn(C)c(OC(C)F)c3Br)c(C)cc(C)c2[nH+]1 from the molecule halo.,CCOc1c(Br)c(-c2c(C)cc(C)c3[nH+]c(C)cn23)nn1C +SubComponent,Substitute a halo in the molecule with a nitrile.,Cc1ccc(C(=O)N2CCCC(C(=O)NNC(=O)c3ccc(-c4ccc(C#N)cc4)s3)C2)cc1 +DelComponent,Remove a halo from the molecule Cc1cn2c(-c3nn(C)c(OC(C)F)c3Br)c(C)cc(C)c2[nH+]1.,CCOc1c(Br)c(-c2c(C)cc(C)c3[nH+]c(C)cn23)nn1C LogP,Modify the molecule Cc1cccc(NC(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)nc2)c1C to decrease its LogP value.,Cc1cccc(NC(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C(F)(F)NO)cc4)CC3)nc2)c1C MR,Optimize the molecule C=CCC([NH2+]CCC)c1cc(F)ccc1C(F)(F)F to have a lower MR value.,C=CCC(F)([NH2+]CCC)C(F)(F)F QED,Modify the molecule Cc1ccc(-c2cccc(C3C=CC=C[NH2+]3)c2)cc1 to decrease its QED value.,Cc1cccc(C2C=CC=C[NH2+]2)c1 @@ -9130,7 +9130,7 @@ BondNum,"Please generate a molecule with 12 single bonds, 2 double bonds, 5 rota FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 ketone group, and 2 amide groups.",CC(=O)c1c(C)oc(NC(=O)C(=Cc2ccc(OC(C)C)cc2)c2ccccc2)c1C(N)=O AddComponent,Add a hydroxyl to the molecule COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1OC.,COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(C(=O)N3CCCC3)C(O)C2)cc1OC SubComponent,Substitute a halo in the molecule O=C(NC(=S)Nc1ccc(OCc2ccc(F)cc2Cl)cc1)c1ccccc1 with a aldehyde.,CC(=O)c1ccc(COc2ccc(NC(=S)NC(=O)c3ccccc3)cc2)c(Cl)c1 -DelComponent,Remove a Cc1nc(=O)[nH]n1Cc1ccccc1O from the molecule hydroxyl.,Cc1nc(=O)[nH]n1Cc1ccccc1 +DelComponent,Remove a hydroxyl from the molecule Cc1nc(=O)[nH]n1Cc1ccccc1O.,Cc1nc(=O)[nH]n1Cc1ccccc1 LogP,Please modify the molecule CCc1nnc(N2CCC(O)CC2)nc1CC to increase its LogP value.,CCc1nnc(N2CCC(S)CC2)nc1CC MR,Please modify the molecule CCNC(NC1CCN(C(=O)C(C)C)CC1)=[NH+]CC1(O)CCSC1 to decrease its MR value.,CCNC(CC1(O)CCSC1)NC1CCN(C(=O)C(C)C)CC1 QED,Modify the molecule O=C(NCc1cccnc1-c1cccs1)c1ccc(C(F)(F)F)nc1 to increase its QED value.,O=C(NCc1cccnc1-c1cccs1)c1ccc(C(F)F)nc1 @@ -9148,7 +9148,7 @@ BondNum,"The molecule is composed of 11 single bonds, 3 double bonds, 7 rotatabl FunctionalGroup,"The molecule has 2 benzene ring groups, 2 amide groups, 1 amine group, 1 thioether group, 1 sulfide group, and 1 sulfone group.",O=C1c2ccccc2C(=O)N1CCSc1ccc(NS(=O)(=O)c2ccccc2)cc1 AddComponent,Please add a hydroxyl to the molecule Cc1[nH]ncc1S(=O)(=O)N1CCC(C=O)CC1.,Cc1[nH]ncc1S(=O)(=O)N1CCC(C=O)CC1O SubComponent,Modify the molecule Cc1ccc(-c2nc(C)c(C(=O)N3C4CCC3CC(O)C4)s2)c(C)c1 by substituting a hydroxyl with a aldehyde.,CC(=O)C1CC2CCC(C1)N2C(=O)c1sc(-c2ccc(C)cc2C)nc1C -DelComponent,Modify the molecule amine by removing a Cc1ncc(N)cc1C(=O)NC1CCC(=O)N(C)C1.,Cc1ncccc1C(=O)NC1CCC(=O)N(C)C1 +DelComponent,Modify the molecule Cc1ncc(N)cc1C(=O)NC1CCC(=O)N(C)C1 by removing a amine.,Cc1ncccc1C(=O)NC1CCC(=O)N(C)C1 LogP,Modify the molecule COc1cccc(CCOC(=O)NCCc2ccccc2Cl)c1 to decrease its LogP value.,COc1cc(CCOC(=O)NCCc2ccccc2Cl)ccc1N MR,Modify the molecule Cc1cc(Nc2cc(C(=O)N3CC[NH+](C)CC3)nc(-c3ccccc3)n2)no1 to decrease its MR value.,Cc1cc(Nc2cC3C[NH+](C)CCn3c(-c3ccccc3)n2)no1 QED,Please optimize the molecule CCCC1(O)CN(C(=O)c2c(C)noc2C)C1 to have a lower QED value.,CCCC1CN(C(=O)c2c(C)noc2C)C1 @@ -9157,7 +9157,7 @@ BondNum,"The molecule contains 15 single bonds, 2 double bonds, 9 rotatable bond FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 hydroxyl group, and 1 halo group.",Cc1cccc(C(O)C(C)OC(N)=O)c1Cl AddComponent,Modify the molecule CCC(C=CC(C)C1CCC2C3CCC4=C(C)C(=O)CCC4(C)C3CCC12C)C(C)C by adding a benzene ring.,CCC(C=CC(C)C1CCC2C3CCC4=C(C)C(=O)CCC4(C)C3CCC12C)C(C)Cc1ccccc1 SubComponent,Please substitute a halo in the molecule CCCNc1ncc(F)c(NC(C)CCCC(C)C)n1 with a thiol.,CCCNc1ncc(S)c(NC(C)CCCC(C)C)n1 -DelComponent,Please remove a CCc1cc(C(=O)NC2CC[NH+](C3CC3)CC2)n[nH]1 from the molecule amide.,CCc1c-n(C2CC[NH+](C3CC3)CC2)[nH]1 +DelComponent,Please remove a amide from the molecule CCc1cc(C(=O)NC2CC[NH+](C3CC3)CC2)n[nH]1.,CCc1c-n(C2CC[NH+](C3CC3)CC2)[nH]1 LogP,Optimize the molecule c1ccc(-c2ccc(N(c3ccc(-c4ccc(-n5c6ccccc6c6c7c(ccc65)oc5ccccc57)cc4)cc3)c3ccc(-c4cc5ccccc5o4)cc3)cc2)cc1 to have a lower LogP value.,c1ccc(N(c2ccc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)cc3)cc2)c2ccc(-c3cc4ccccc4o3)cc2)cc1 MR,Modify the molecule COc1ccc(OC)c(-c2cn3c(CCN(Cc4ccco4)C(=O)c4ccc(C(F)(F)F)cc4)csc3[nH+]2)c1 to decrease its MR value.,COc1ccc(OC)c(-c2cn3c(CCN(Cc4ccco4)C(=O)C(F)(F)F)csc3[nH+]2)c1 QED,Optimize the molecule CS(=O)(=O)Nc1cccc(C(CC#N)n2cc(-c3[nH]cnc4nccc3-4)cn2)c1 to have a higher QED value.,CC(c1cccc(NS(C)(=O)=O)c1)n1cc(-c2[nH]cnc3nccc2-3)cn1 @@ -9166,7 +9166,7 @@ BondNum,"Please generate a molecule composed of 9 single bonds, 1 double bond, 6 FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 amide group, and 1 sulfone group.",O=C(CCC1CCCN(S(=O)(=O)c2ccccc2)C1)NCCc1ccccc1 AddComponent,Modify the molecule Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCN(C(=O)c2ccccc2Br)CC1 by adding a hydroxyl.,O=C(NCCc1c(CO)[nH]c2ccc(F)cc12)C1CCN(C(=O)c2ccccc2Br)CC1 SubComponent,Modify the molecule O=C(NCCCCCO)c1ccccc1Cl by substituting a halo with a hydroxyl.,O=C(NCCCCCO)c1ccccc1O -DelComponent,Modify the molecule halo by removing a FCc1ncc(F)cc1OC(F)(F)F.,FCc1ncc(F)cc1OC(F)F +DelComponent,Modify the molecule FCc1ncc(F)cc1OC(F)(F)F by removing a halo.,FCc1ncc(F)cc1OC(F)F LogP,Modify the molecule CCCCCCCCCCCCCOC(C)C(S)(CC(=O)OCCCC)C(=O)OCCCC to decrease its LogP value.,CCCCCCCCCCCCCOC(C)C(C#N)(CC(=O)OCCCC)C(=O)OCCCC MR,Optimize the molecule O=C(NC1C(=O)n2c(nc3ccccc32)C(C(=O)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1 to have a higher MR value.,O=C(NC1C(=O)n2c(nc3ccccc32)C(C(=O)c2cccc(O)c2)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1 QED,Please modify the molecule CCC(C(=O)Nc1nnc(SCc2cccc(Cl)c2)s1)c1ccccc1 to decrease its QED value.,CCC(C(=O)Nc1nnc(SCc2cccc(S)c2)s1)c1ccccc1 @@ -9183,7 +9183,7 @@ AtomNum,"There is a molecule with 12 carbon atoms, 1 oxygen atom, and 1 nitrogen BondNum,"Please generate a molecule with 15 single bonds, 3 double bonds, 8 rotatable bonds, and 6 aromatic bonds.",CCCN(CCC)C(=O)C(C)(C)C(=O)Nc1ccc(C(C)=O)cc1 FunctionalGroup,"Please generate a molecule with 3 benzene ring groups, 5 amide groups, and 2 halo groups.",CNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cccc(C(=O)Nc4ccccc4F)c3)CC2)c1 AddComponent,Modify the molecule CC1CCN(S(=O)(=O)c2cc(F)ccc2Cl)C(C[NH3+])C1 by adding a hydroxyl.,CC1CCN(S(=O)(=O)c2cc(F)c(O)cc2Cl)C(C[NH3+])C1 -SubComponent,Please substitute a CC1(C)CN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CCC1[NH3+] in the molecule halo with a nitrile.,CC1(C)CN(S(=O)(=O)Cc2ccc(C#N)c(Cl)c2)CCC1[NH3+] +SubComponent,Please substitute a halo in the molecule CC1(C)CN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CCC1[NH3+] with a nitrile.,CC1(C)CN(S(=O)(=O)Cc2ccc(C#N)c(Cl)c2)CCC1[NH3+] DelComponent,Please remove a halo from the molecule [CH]OC(c1ccc(Cl)nc1)C(F)(F)F.,[CH]OC(c1cccnc1)C(F)(F)F LogP,Optimize the molecule Cn1ccn(Cc2ccccc2)c1=NC(=O)c1ccccc1 to have a lower LogP value.,Cn1ccn(Cc2cccc(O)c2)c1=NC(=O)c1ccccc1 MR,Please modify the molecule CCCOc1cc(NCCC(C)S(C)=O)cc([N+](=O)[O-])c1 to increase its MR value.,CCCOc1cc(NCCC(C)S(C)=O)cc([SH]=O)c1 @@ -9192,7 +9192,7 @@ AtomNum,"There is a molecule composed of 22 carbon atoms, and 5 nitrogen atoms." BondNum,"There is a molecule with 12 single bonds, 2 double bonds, 2 rotatable bonds, and 6 aromatic bonds.",CC1(C)C2CC=C(C=Nc3ccc(F)cc3)C1C2 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 hydroxyl group, 1 aldehyde group, 1 thioether group, and 1 sulfide group.",CSc1ccccc1-c1ccc(O)c(C=O)c1 AddComponent,Modify the molecule COC(=O)C(Cc1ccc(C(F)(F)F)cc1)NC(=O)C(C)(c1ccccc1)c1ccccc1 by adding a hydroxyl.,COC(=O)C(Cc1ccc(C(F)(F)F)cc1O)NC(=O)C(C)(c1ccccc1)c1ccccc1 -SubComponent,Substitute a COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(-c2cc(C)no2)cc1C in the molecule halo with a nitrile.,COc1ccc(C#N)cc1NS(=O)(=O)c1ccc(-c2cc(C)no2)cc1C +SubComponent,Substitute a halo in the molecule with a nitrile.,COc1ccc(C#N)cc1NS(=O)(=O)c1ccc(-c2cc(C)no2)cc1C DelComponent,Modify the molecule COC(=O)C(COc1ccc(C(F)(F)F)cc1C#N)Oc1ccccc1Cl by removing a nitrile.,COC(=O)C(COc1ccc(C(F)(F)F)cc1)Oc1ccccc1Cl LogP,Optimize the molecule CCCN(CC(=O)[O-])S(=O)(=O)c1ccc(OC)cc1F to have a lower LogP value.,CCCN(CC(=O)[O-])S(=O)(=O)c1ccc(OC)cc1NO MR,Optimize the molecule CCNc1cccnc1S(=O)(=O)N(CCOC)C(C)C to have a lower MR value.,CCc1cccnc1S(=O)(=O)N(CCOC)C(C)C @@ -9201,7 +9201,7 @@ AtomNum,"The molecule consists of 22 carbon atoms, 4 oxygen atoms, 2 nitrogen at BondNum,"There is a molecule with 8 single bonds, 3 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",O=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1O FunctionalGroup,"Please generate a molecule with 1 amide group, and 1 halo group.",CC(C)[NH2+]CCCC(=O)Nc1cc(Cl)ccn1 AddComponent,Please add a benzene ring to the molecule O=C(COc1ccc2ccccc2c1)N1CCC([NH+]2CCC(Oc3ccncc3)CC2)CC1.,O=C(COc1ccc2ccccc2c1)N1CCC([NH+]2CCC(Oc3ccncc3-c3ccccc3)CC2)CC1 -SubComponent,Modify the molecule halo by substituting a CC(C)CN1C(N)=[NH+]CC1c1ccc(F)cc1Cl with a carboxyl.,CC(C)CN1C(N)=[NH+]CC1c1ccc(C(=O)[OH])cc1Cl +SubComponent,Modify the molecule CC(C)CN1C(N)=[NH+]CC1c1ccc(F)cc1Cl by substituting a halo with a carboxyl.,CC(C)CN1C(N)=[NH+]CC1c1ccc(C(=O)[OH])cc1Cl DelComponent,Modify the molecule C[NH+](C)CCNC(=O)CC(=O)Nc1cc(Cl)ccc1Cl by removing a amide.,C[NH+](C)CCC(=O)Nc1cc(Cl)ccc1Cl LogP,Please optimize the molecule Cc1cc2c(cc1N1C(=O)c3cccc4c(C#CC5CCCC5)ccc(c34)C1=O)n(C)c(=O)n2C to have a lower LogP value.,Cc1c(N2C(=O)c3cccc4c(C#CC5CCCC5)ccc(c34)C2=O)cc2c(c1N)n(C)c(=O)n2C MR,Please modify the molecule CC#CCNS(=O)(=O)c1sc(Cl)nc1C to decrease its MR value.,CC#CCNS(=O)(=O)c1scnc1C @@ -9211,7 +9211,7 @@ BondNum,"Please generate a molecule consisting 7 single bonds, and 6 aromatic bo FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 3 halo groups.",O=C([O-])Cn1c(-c2ccc(C(F)(F)F)cc2)nc2cccnc21 AddComponent,Add a hydroxyl to the molecule Cc1cc(OC(c2ccc(OC(C)C)cc2)c2nc(-c3cccc(OC(F)(F)F)c3)n[nH]2)ccc1OCC(=O)[O-].,Cc1cc(OC(c2ccc(OC(C)(C)O)cc2)c2nc(-c3cccc(OC(F)(F)F)c3)n[nH]2)ccc1OCC(=O)[O-] SubComponent,Please substitute a halo in the molecule CC(c1cccc(Cl)c1)[NH+](C)CCNc1cccc(Br)c1 with a nitrile.,CC(c1cccc(C#N)c1)[NH+](C)CCNc1cccc(Br)c1 -DelComponent,Please remove a CC(C)C(=O)Nc1ccc(N2CCC3(CC2)OCCO3)cn1 from the molecule amide.,CCc1ccc(N2CCC3(CC2)OCCO3)cn1 +DelComponent,Please remove a amide from the molecule CC(C)C(=O)Nc1ccc(N2CCC3(CC2)OCCO3)cn1.,CCc1ccc(N2CCC3(CC2)OCCO3)cn1 LogP,Please modify the molecule COc1c(CCl)ccc(Cl)c1Cl to decrease its LogP value.,COc1c(C(N)Cl)ccc(Cl)c1Cl MR,Optimize the molecule O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc(Br)o3)cc2)cc1)c1ccc(Br)o1 to have a lower MR value.,O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccc(Br)o3)cc2)cc1)c1ccco1 QED,Modify the molecule CC(Cc1ccc(Br)cc1)NC(=O)c1csc(N)n1 to decrease its QED value.,CC(Cc1ccc(Br)cc1CC=O)NC(=O)c1csc(N)n1 @@ -9219,8 +9219,8 @@ AtomNum,"The molecule consists of 13 carbon atoms, 4 oxygen atoms, 3 nitrogen at BondNum,"Please generate a molecule composed of 5 single bonds, 2 rotatable bonds, and 5 aromatic bonds.",C[NH+](C)Cc1cnc(N)s1 FunctionalGroup,"Please generate a molecule consisting 1 hydroxyl group, 1 amide group, and 1 halo group.",CC(Br)C(=O)N(CCCO)C(C)C AddComponent,Add a benzene ring to the molecule O=C1Nc2cccnc2N(C(=O)NCC[NH+]2CCCCC2CN2CCCCC2)c2ccccc21.,O=C1Nc2cccnc2N(C(=O)NCC[NH+]2CC(c3ccccc3)CCC2CN2CCCCC2)c2ccccc21 -SubComponent,Substitute a Nc1ccc(NC(=O)C(=O)Nc2ccc3cn[nH]c3c2)c(Cl)c1 in the molecule halo with a nitro.,Nc1ccc(NC(=O)C(=O)Nc2ccc3cn[nH]c3c2)c(NO)c1 -DelComponent,Modify the molecule benzene ring by removing a [NH3+]C1CCCC(C(=O)NCC(c2ccccc2)[NH+]2CCc3sccc3C2)C1.,[NH3+]C1CCCC(C(=O)NCC[NH+]2CCc3sccc3C2)C1 +SubComponent,Substitute a halo in the molecule with a nitro.,Nc1ccc(NC(=O)C(=O)Nc2ccc3cn[nH]c3c2)c(NO)c1 +DelComponent,Modify the molecule [NH3+]C1CCCC(C(=O)NCC(c2ccccc2)[NH+]2CCc3sccc3C2)C1 by removing a benzene ring.,[NH3+]C1CCCC(C(=O)NCC[NH+]2CCc3sccc3C2)C1 LogP,Please modify the molecule COc1ncccc1C(=O)NCC1(c2ccc(F)cc2)CCCC1 to increase its LogP value.,CC(=O)c1ccc(C2(CNC(=O)c3cccnc3OC)CCCC2)cc1 MR,Modify the molecule CCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)c1 to have a lower MR value.,CCCCCCCCCCS(=O)(=O)Nc1cccc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1 QED,Modify the molecule CCC([NH2+]C)c1ccncc1F to decrease its QED value.,CCC([NH2+]C)c1ccncc1 @@ -9229,7 +9229,7 @@ BondNum,"The molecule contains 11 single bonds, 4 double bonds, 4 rotatable bond FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 ketone group, 1 ester group, and 1 halo group.",Cc1cc(C)c(C(=O)COC(=O)c2ccc(Br)o2)c(C)c1 AddComponent,Modify the molecule CC(C[NH3+])NC(=O)c1ccc(C2SCCS2)cc1 by adding a amine.,CC(C[NH3+])NC(=O)c1ccc(C2SCC(N)S2)cc1 SubComponent,Substitute a hydroxyl in the molecule O=c1[nH]cc(CO)c(=O)n1C1OC(CO)C(O)C(O)C1O with a halo.,O=c1[nH]cc(CF)c(=O)n1C1OC(CO)C(O)C(O)C1O -DelComponent,Remove a CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2 from the molecule amide.,CCS(=O)(=O)N(c1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F +DelComponent,Remove a amide from the molecule CCS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc2c(c1)OCO2.,CCS(=O)(=O)N(c1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F LogP,Optimize the molecule CC1CCCN(C(=O)c2ccn(COc3ccc(Br)cc3)n2)C1 to have a lower LogP value.,CC1CCCN(C(=O)c2ccn(COBr)n2)C1 MR,Optimize the molecule CN(C=O)CCCN1c2ccc(OC3CCCCO3)cc2Sc2ccc(Cl)cc21 to have a higher MR value.,CN(C=O)CCCN1c2ccc(OC3OCCCC3O)cc2Sc2ccc(Cl)cc21 QED,Please optimize the molecule CC(=O)NCCN1CC([NH2+]C2CCCC2)CC(C(C)O)C1 to have a lower QED value.,CC(=O)NCCN1CC([NH2+]C2CCCC2)C(O)C(C(C)O)C1 @@ -9246,7 +9246,7 @@ AtomNum,"There is a molecule with 14 carbon atoms, 2 nitrogen atoms, and 2 fluor BondNum,"Please generate a molecule with 98 single bonds, 6 double bonds, and 85 rotatable bonds.",CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 1 sulfone group.",Cc1ccc(S(=O)(=O)OCCc2cccc(NC(=O)OC(C)(C)C)n2)cc1 AddComponent,Modify the molecule CCc1[nH+]ccn1CCCCC(C)([NH3+])C(N)=O by adding a nitrile.,CCc1[nH+]ccn1CC(C#N)CCC(C)([NH3+])C(N)=O -SubComponent,Modify the molecule halo by substituting a Cc1cccc2c3ccccc3c3noc(-c4ccc(O)cc4Cl)c3c12 with a nitro.,Cc1cccc2c3ccccc3c3noc(-c4ccc(O)cc4NO)c3c12 +SubComponent,Modify the molecule Cc1cccc2c3ccccc3c3noc(-c4ccc(O)cc4Cl)c3c12 by substituting a halo with a nitro.,Cc1cccc2c3ccccc3c3noc(-c4ccc(O)cc4NO)c3c12 DelComponent,Modify the molecule CC(=O)c1cc(Cl)cc(C[NH+](C)C2CCOC2C)c1O by removing a hydroxyl.,CC(=O)c1cc(Cl)cc(C[NH+](C)C2CCOC2C)c1 LogP,Modify the molecule N#Cc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)c2ccccc2)cc1 to have a lower LogP value.,O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cc(Cl)ccc1C(=O)[OH] MR,Modify the molecule COC1CC[NH+](Cc2cc(-c3cccnc3)ccc2OCC(=O)[O-])CC1 to have a higher MR value.,COC1CC[NH+](Cc2cc(-c3cccnc3)ccc2OC(C(=O)[O-])c2ccccc2)CC1 @@ -9273,7 +9273,7 @@ AtomNum,"The molecule consists of 20 carbon atoms, 1 oxygen atom, 5 nitrogen ato BondNum,"Please generate a molecule consisting 13 single bonds, 2 double bonds, 7 rotatable bonds, and 6 aromatic bonds.",COC(=O)CCCCCNC(=O)c1cc(F)c(Cl)cc1F FunctionalGroup,"Please generate a molecule with 1 amide group, and 1 sulfide group.",O=C(Cn1c(=O)oc2ccccc21)NCc1noc(Cc2cccs2)n1 AddComponent,Add a benzene ring to the molecule Cc1cc(C(=O)NCc2nncn2C2CC2)ccc1[N+](=O)[O-].,Cc1cc(C(=O)NCc2nncn2C2CC2)c(-c2ccccc2)cc1[N+](=O)[O-] -SubComponent,Please substitute a CC1(C)C=C(c2ccncc2)c2cc(S(=O)(=O)C(F)(F)F)ccc2O1 in the molecule halo with a nitro.,CC1(C)C=C(c2ccncc2)c2cc(S(=O)(=O)C(F)(F)NO)ccc2O1 +SubComponent,Please substitute a halo in the molecule CC1(C)C=C(c2ccncc2)c2cc(S(=O)(=O)C(F)(F)F)ccc2O1 with a nitro.,CC1(C)C=C(c2ccncc2)c2cc(S(=O)(=O)C(F)(F)NO)ccc2O1 DelComponent,Please remove a benzene ring from the molecule Cc1ccc(NC(=O)N2CCCC(c3nnc(C4CCCC4)s3)C2)cc1.,CNC(=O)N1CCCC(c2nnc(C3CCCC3)s2)C1 LogP,Modify the molecule CCOc1ccc(CC(=O)NN=Cc2cn(Cc3ccc(Br)cc3)c3ccccc23)cc1 to have a higher LogP value.,CCOc1ccc(N=Cc2cn(Cc3ccc(Br)cc3)c3ccccc23)cc1 MR,Please optimize the molecule CCSCC(C)n1c(C)c(C)c(C#N)c1N to have a lower MR value.,CCSCC(C)n1c(N)cc(C)c1C @@ -9282,7 +9282,7 @@ AtomNum,"The molecule is composed of 23 carbon atoms, 3 oxygen atoms, 2 nitrogen BondNum,"The molecule consists of 21 single bonds, 3 double bonds, 8 rotatable bonds, and 12 aromatic bonds.",COc1cc(CCC2CC[NH+](CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc(OC)c1 FunctionalGroup,The molecule is composed of and 1 ester group.,CCCN(CCC)CC([NH3+])C(=O)OC AddComponent,Please add a benzene ring to the molecule Cc1ccc2ccccc2c1C(C)(C)C(C=CC1=C(S(=O)(=O)C2=CCCC=C2)C(=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)CC1)=NCCCCS(C)(=O)=O.,Cc1ccc2ccccc2c1C(C)(C)C(C=CC1=C(S(=O)(=O)C2=CCCC=C2)C(=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)CC1)=NCCCCS(=O)(=O)Cc1ccccc1 -SubComponent,Modify the molecule halo by substituting a CC[NH2+]Cc1ccc(N(CC)CC(F)(F)F)cc1 with a carboxyl.,CC[NH2+]Cc1ccc(N(CC)CC(F)(F)C(=O)[OH])cc1 +SubComponent,Modify the molecule CC[NH2+]Cc1ccc(N(CC)CC(F)(F)F)cc1 by substituting a halo with a carboxyl.,CC[NH2+]Cc1ccc(N(CC)CC(F)(F)C(=O)[OH])cc1 DelComponent,Remove a benzene ring from the molecule COc1ccc(OC)c(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)Nc4ccccc4C)cc3C)CC2)c1.,COc1ccc(OC)c(NC(=O)C2CC[NH+](CC(=O)N(C)C(=O)Nc3ccccc3C)CC2)c1 LogP,Modify the molecule O=C(c1cscc1Br)N1CC2(CC2)C1 to have a lower LogP value.,O=C(c1ccsc1)N1CC2(CC2)C1 MR,Please optimize the molecule Cc1ccc(C(=O)NCc2ccc(F)cc2)cc1NC(=O)CNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)CC1 to have a higher MR value.,Cc1ccc(C(=O)NCc2ccc(NO)cc2)cc1NC(=O)CNC(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)CC1 @@ -9291,7 +9291,7 @@ AtomNum,"The molecule consists of 14 carbon atoms, 3 oxygen atoms, 1 nitrogen at BondNum,"Please generate a molecule with 32 single bonds, and 5 rotatable bonds.",CC(C)CCCC(C)C1CCC2C3CCC4CC([NH3+])CCC4(C)C3(C)CCC12C FunctionalGroup,The molecule is composed of and 1 amide group.,CC(CCCNC(=O)C1CCCCCC1[NH3+])C(=O)[O-] AddComponent,Modify the molecule CCCN(CCS(=O)(=O)C(C)(C)C)C1COCC1C(=O)[O-] by adding a hydroxyl.,CC(C)(C)S(=O)(=O)CCN(CCCO)C1COCC1C(=O)[O-] -SubComponent,Modify the molecule halo by substituting a CC(Cc1ccc2c(c1)cc(C(=O)[O-])n2Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1)[NH2+]CC(O)c1cccc(Br)c1 with a aldehyde.,CC(=O)C(F)(F)S(=O)(=O)Nc1ccc(Cn2c(C(=O)[O-])cc3cc(CC(C)[NH2+]CC(O)c4cccc(Br)c4)ccc32)cc1 +SubComponent,Modify the molecule CC(Cc1ccc2c(c1)cc(C(=O)[O-])n2Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1)[NH2+]CC(O)c1cccc(Br)c1 by substituting a halo with a aldehyde.,CC(=O)C(F)(F)S(=O)(=O)Nc1ccc(Cn2c(C(=O)[O-])cc3cc(CC(C)[NH2+]CC(O)c4cccc(Br)c4)ccc32)cc1 DelComponent,Remove a benzene ring from the molecule Cc1cc(Br)cnc1NS(=O)(=O)c1ccc(CO)cc1.,Cc1cc(Br)cnc1NS(=O)(=O)CO LogP,Please optimize the molecule COc1ccc(C)cc1NC(=O)c1ncccc1Br to have a higher LogP value.,COc1ccc(C)cc1NC(=O)c1ncc(-c2ccccc2)cc1Br MR,Please modify the molecule CCN(C(=O)NCC(C)C(=O)[O-])c1cccc(O)c1 to increase its MR value.,CCN(C(=O)NCC(C)C(=O)[O-])c1cccc(S)c1 @@ -9310,7 +9310,7 @@ BondNum,"Please generate a molecule composed of 14 single bonds, 2 double bonds, FunctionalGroup,"The molecule consists of 1 benzene ring group, and 2 amine groups.",CCc1c(N)cc2[nH]c(N)c(-c3ccccc3)c2c1C AddComponent,Modify the molecule C[NH+]=C(NCCc1ccc(F)cc1C)NCc1ccc(N2CCCC2=O)cc1 by adding a carboxyl.,C[NH+]=C(NCCc1ccc(F)cc1C)NCc1ccc(N2CCCC2=O)cc1C(=O)O SubComponent,Please substitute a halo in the molecule O=C1c2cnc3n[nH]c(-c4ccncc4)c3c2C(=O)N1c1ccccc1Cl with a nitro.,ONc1ccccc1N1C(=O)c2cnc3n[nH]c(-c4ccncc4)c3c2C1=O -DelComponent,Please remove a CN(C)c1ccc(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cn1 from the molecule halo.,CN(C)c1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1 +DelComponent,Please remove a halo from the molecule CN(C)c1ccc(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cn1.,CN(C)c1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1 LogP,Please optimize the molecule CCCOc1ccc(CCC(=O)N2C3CCC2CC(Oc2cccnc2)C3)cc1 to have a higher LogP value.,CCCOc1ccc(C2C3CCC2CC(Oc2cccnc2)C3)cc1 MR,Modify the molecule Nc1cc[nH+]c(NCCn2cccn2)c1 to increase its MR value.,Nc1cc[nH+]c(NCC(c2ccccc2)n2cccn2)c1 QED,Please optimize the molecule CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)cc1OCC to have a lower QED value.,CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)cc1OCCc1ccccc1 @@ -9319,7 +9319,7 @@ BondNum,"Please generate a molecule consisting 11 single bonds, 2 double bonds, FunctionalGroup,"The molecule consists of 3 benzene ring groups, 2 amide groups, 1 thioether group, 1 sulfide group, and 1 sulfone group.",CSc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)C(C)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1 AddComponent,Add a hydroxyl to the molecule Cc1c(Cl)ccc2sncc12.,Cc1c(Cl)ccc2snc(O)c12 SubComponent,Substitute a halo in the molecule CCOc1c2c(c3n(c1=O)CCCCN(CCOS(C)(=O)=O)C3=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O with a hydroxyl.,CCOc1c2c(c3n(c1=O)CCCCN(CCOS(C)(=O)=O)C3=O)CCN(Cc1ccc(O)c(Cl)c1)C2=O -DelComponent,Modify the molecule halo by removing a FC(F)(F)c1cc(Br)cnc1NCC[NH+]1CCCCC1.,FC(F)(F)c1cccnc1NCC[NH+]1CCCCC1 +DelComponent,Modify the molecule FC(F)(F)c1cc(Br)cnc1NCC[NH+]1CCCCC1 by removing a halo.,FC(F)(F)c1cccnc1NCC[NH+]1CCCCC1 LogP,Modify the molecule CC(C)c1ccc(C(C)NC(=O)CCC(=O)N(CCC#N)c2ccccc2)cc1 to have a higher LogP value.,CCN(C(=O)CCC(=O)NC(C)c1ccc(C(C)C)cc1)c1ccccc1 MR,Please modify the molecule CNS(=O)(=O)c1cc(N)ccc1Oc1ccc(Cl)c(C)c1 to decrease its MR value.,CNS(=O)(=O)c1cc(N)ccc1Oc1ccc(C#N)c(C)c1 QED,Modify the molecule O=c1cncc(Br)n1CC(F)F to decrease its QED value.,O=c1cncc(Br)n1CCF @@ -9327,7 +9327,7 @@ AtomNum,"Please generate a molecule composed of 19 carbon atoms, 2 oxygen atoms, BondNum,"The molecule contains 16 single bonds, 2 double bonds, 1 rotatable bond, and 5 aromatic bonds.",Cc1nc2n(c1C(=O)[O-])CCN(C(=O)OC(C)(C)C)C2(C)C FunctionalGroup,"There is a molecule with 2 benzene ring groups, 2 amide groups, and 3 halo groups.",CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1OCC AddComponent,Add a aldehyde to the molecule CCC(CC)c1nnc(NC(=O)N2CC3CCC(O)C3C2)s1.,CCC(CCCC=O)c1nnc(NC(=O)N2CC3CCC(O)C3C2)s1 -SubComponent,Modify the molecule hydroxyl by substituting a CCOc1cc(C[NH2+]CCCC(C)C)ccc1O with a halo.,CCOc1cc(C[NH2+]CCCC(C)C)ccc1Cl +SubComponent,Modify the molecule CCOc1cc(C[NH2+]CCCC(C)C)ccc1O by substituting a hydroxyl with a halo.,CCOc1cc(C[NH2+]CCCC(C)C)ccc1Cl DelComponent,Modify the molecule Cc1cc(Br)ccc1N1C(=O)C(=Cc2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)C(=O)NC1=S by removing a halo.,Cc1ccccc1N1C(=O)C(=Cc2cc(C)n(-c3ccc(C(C)(C)C)cc3)c2C)C(=O)NC1=S LogP,Please modify the molecule CC(C)=CCC(=O)C1(O)C([O-])=C(C(=O)C(C)C)C(=O)C1CCC(C)C to decrease its LogP value.,CC(C)=C(O)CC(=O)C1(O)C([O-])=C(C(=O)C(C)C)C(=O)C1CCC(C)C MR,Please modify the molecule CC(C)NS(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Br to decrease its MR value.,CC(C)NS(=O)(=O)c1ccccc1Nc1nc(O)ncc1Br @@ -9336,8 +9336,8 @@ AtomNum,"Please generate a molecule composed of 16 carbon atoms, 5 oxygen atoms, BondNum,"The molecule contains 16 single bonds, 1 double bond, 3 rotatable bonds, and 6 aromatic bonds.",NC(=[NH2+])c1cccnc1N1CCC([NH+]2CCCCC2)CC1 FunctionalGroup,There is a molecule with and 1 benzene ring group.,c1ccc(-c2cccc3conc23)cc1 AddComponent,Add a hydroxyl to the molecule CC[NH+](CC)CCn1ccc2cc(NC(=O)Cc3nc4nc(C)cc(C)n4n3)ccc21.,CC[NH+](CC)CCn1ccc2cc(NC(=O)Cc3nc4nc(C)cc(C)n4n3)cc(O)c21 -SubComponent,Please substitute a O=[N+]([O-])c1cc(I)c(F)cc1Oc1cc(F)cc(Br)c1 in the molecule halo with a thiol.,O=[N+]([O-])c1cc(S)c(F)cc1Oc1cc(F)cc(Br)c1 -DelComponent,Please remove a O=C(NCCc1nnc2n1CCCCC2)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1 from the molecule halo.,O=C(NCCc1nnc2n1CCCCC2)c1cccc(S(=O)(=O)NCC2CCCO2)c1 +SubComponent,Please substitute a halo in the molecule O=[N+]([O-])c1cc(I)c(F)cc1Oc1cc(F)cc(Br)c1 with a thiol.,O=[N+]([O-])c1cc(S)c(F)cc1Oc1cc(F)cc(Br)c1 +DelComponent,Please remove a halo from the molecule O=C(NCCc1nnc2n1CCCCC2)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1.,O=C(NCCc1nnc2n1CCCCC2)c1cccc(S(=O)(=O)NCC2CCCO2)c1 LogP,Modify the molecule O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)ccc1Oc1ccccc1 to have a lower LogP value.,CC(=O)c1cccc(CN(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 MR,Please optimize the molecule Cn1ncnc1COc1ccc(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)cc1 to have a lower MR value.,Cn1ncnc1COS(=O)(=O)N1CCC(C)(C(=O)[O-])C1 QED,Please optimize the molecule CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC(C)C)CC1 to have a lower QED value.,CC1=C(c2ccc(S)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC(C)C)CC1 @@ -9346,7 +9346,7 @@ BondNum,"Please generate a molecule consisting 19 single bonds, 4 double bonds, FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amine group, 2 halo groups, and 1 nitrile group.",N#CC(NC1CCCCCC1)c1c(F)cccc1Cl AddComponent,Modify the molecule O=C(NCCCN1CC[NH2+]CC1)c1ccc(Cl)s1 by adding a benzene ring.,O=C(NCCC(c1ccccc1)N1CC[NH2+]CC1)c1ccc(Cl)s1 SubComponent,Modify the molecule COc1ccc(S(=O)(=O)NC(C)c2ccc(Br)cc2)cc1Cl by substituting a halo with a thiol.,COc1ccc(S(=O)(=O)NC(C)c2ccc(S)cc2)cc1Cl -DelComponent,Modify the molecule amine by removing a O=C1CCCC2(CCNN2)C1.,O=C1CCCC2(CCN2)C1 +DelComponent,Modify the molecule O=C1CCCC2(CCNN2)C1 by removing a amine.,O=C1CCCC2(CCN2)C1 LogP,Modify the molecule O=C([O-])Cn1cnc2c(Cl)nc(I)nc21 to have a lower LogP value.,O=C([O-])Cn1cnc2c(O)nc(I)nc21 MR,Modify the molecule CCc1nnc2n1CC[NH+](C(C(=O)NC1CC1)c1ccccc1)C2 to decrease its MR value.,CCc1nnc2n1CC[NH+](CC(=O)NC1CC1)C2 QED,Modify the molecule CCc1nnc2n1CC(C1CCCCC1)c1cnn(-c3ccccc3Cl)c1-2 to have a higher QED value.,CCc1nnc2n1CC(C1CCCCC1)c1cnn(Cl)c1-2 @@ -9363,8 +9363,8 @@ AtomNum,"The molecule has 11 carbon atoms, 1 oxygen atom, 1 nitrogen atom, and 1 BondNum,"Please generate a molecule composed of 18 single bonds, 2 double bonds, 9 rotatable bonds, and 6 aromatic bonds.",CCOC(=O)NC(NC(=O)OCC)c1ccc(OC)c(OCC(C)C)c1 FunctionalGroup,Please generate a molecule consisting and 2 amide groups.,CCCC(=O)N1CCCC(C(=O)NCC(C)[NH2+]C)C1 AddComponent,Please add a aldehyde to the molecule CCCCCCCCCCCCCCCCCNC(N)=S.,CCCC(CC=O)CCCCCCCCCCCCCNC(N)=S -SubComponent,Modify the molecule halo by substituting a CCC(Cl)C[NH2+]CCC(C)(C)C with a nitrile.,CCC(C#N)C[NH2+]CCC(C)(C)C -DelComponent,Modify the molecule benzene ring by removing a C[NH2+]C1CCc2c1cn(Cc1cccc(OC)c1)c2-c1ccccc1F.,C[NH2+]C1CCc2c1cn(COC)c2-c1ccccc1F +SubComponent,Modify the molecule CCC(Cl)C[NH2+]CCC(C)(C)C by substituting a halo with a nitrile.,CCC(C#N)C[NH2+]CCC(C)(C)C +DelComponent,Modify the molecule C[NH2+]C1CCc2c1cn(Cc1cccc(OC)c1)c2-c1ccccc1F by removing a benzene ring.,C[NH2+]C1CCc2c1cn(COC)c2-c1ccccc1F LogP,Modify the molecule C=CCNC(=O)c1coc(-c2ccc(Cl)c(Cl)c2)n1 to have a lower LogP value.,C=CCNC(=O)c1coc(-c2ccc(C(=O)[OH])c(Cl)c2)n1 MR,Modify the molecule CCOC(=O)c1cnn(-c2ccc(NC(=O)c3cc(C)nc4c3c(=O)[nH]n4C)cc2)c1C to decrease its MR value.,CCOC(=O)c1cnn(NC(=O)c2cc(C)nc3c2c(=O)[nH]n3C)c1C QED,Modify the molecule COC(C)C1=C(C(=O)[O-])C(c2ccccc2C(F)(F)F)C(C(=O)COC(=O)C(C)(C)C)=C(C(C)OC)N1 to decrease its QED value.,COC(C)C1=C(C(=O)[O-])C(c2ccccc2C(F)F)C(C(=O)COC(=O)C(C)(C)C)=C(C(C)OC)N1 @@ -9372,8 +9372,8 @@ AtomNum,"There is a molecule consisting of 22 carbon atoms, 1 oxygen atom, 5 nit BondNum,"There is a molecule consisting of 16 single bonds, 3 double bonds, 9 rotatable bonds, and 17 aromatic bonds.",CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C)C2=O)cc1 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 amide group, 1 amine group, 1 halo group, and 1 sulfide group.",O=C1SC(=CC=Cc2ccccc2)C(=O)N1CNc1ccccc1Br AddComponent,Please add a hydroxyl to the molecule CCOC(=O)N1CCN(C(=O)c2csc(CSc3nnc(-c4cccc(OC)c4)n3-c3ccccc3)n2)CC1.,CCOC(=O)N1CCN(C(=O)c2csc(CSc3nnc(-c4cccc(OC)c4)n3-c3ccccc3)n2)CC1O -SubComponent,Modify the molecule halo by substituting a Cc1nc(CCN(C(=O)[O-])c2ccc(NC(=O)c3ccccc3-c3ccc(Cl)cc3)cc2)cs1 with a aldehyde.,CC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(N(CCc3csc(C)n3)C(=O)[O-])cc2)cc1 -DelComponent,Modify the molecule amide by removing a CC1CC1C(=O)NN=Cc1ccccn1.,CCCN=Cc1ccccn1 +SubComponent,Modify the molecule Cc1nc(CCN(C(=O)[O-])c2ccc(NC(=O)c3ccccc3-c3ccc(Cl)cc3)cc2)cs1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(-c2ccccc2C(=O)Nc2ccc(N(CCc3csc(C)n3)C(=O)[O-])cc2)cc1 +DelComponent,Modify the molecule CC1CC1C(=O)NN=Cc1ccccn1 by removing a amide.,CCCN=Cc1ccccn1 LogP,Modify the molecule CC(NC(=O)C[NH+]1CCCC1C(C)(C)O)c1cccs1 to increase its LogP value.,CC(c1cccs1)[NH+]1CCCC1C(C)(C)O MR,Optimize the molecule COc1ccc(-c2cc(Nc3ccc(Oc4ccnc(C(N)=O)c4)cc3)nc(N)n2)cn1 to have a lower MR value.,COc1ccc(-c2cc(Nc3ccc(Oc4ccnc(C(N)=O)c4)cc3)ncn2)cn1 QED,Please optimize the molecule [C-]#[N+]c1ccc(NC(=O)C2(C(F)(F)F)CC(C(=O)OCC)=NN2)cc1C(F)(F)F to have a lower QED value.,[C-]#[N+]c1ccc(NC(=O)C2(C(F)(F)NO)CC(C(=O)OCC)=NN2)cc1C(F)(F)F @@ -9390,8 +9390,8 @@ AtomNum,"There is a molecule with 18 carbon atoms, and 2 iodine atoms.",Ic1ccc2c BondNum,"There is a molecule with 46 single bonds, 6 double bonds, 22 rotatable bonds, and 24 aromatic bonds.",C=CCOC12Oc3ccc(OC(=O)Nc4ccc(OC)cc4OC)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc(F)cc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)C32 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amine group, 1 halo group, and 1 sulfone group.",NS(=O)(=O)c1ccc(C2C[NH2+]CCc3c2cc2c(c3Cl)OOC2)cc1 AddComponent,Please add a hydroxyl to the molecule CCCCCCCCCCCCc1cc2c(C)cc(-c3ccccc3)[o+]c2cc1O.,CCCCCCCC(O)CCCCc1cc2c(C)cc(-c3ccccc3)[o+]c2cc1O -SubComponent,Modify the molecule halo by substituting a Brc1cc(-c2ccn[nH]2)ccn1 with a aldehyde.,CC(=O)c1cc(-c2ccn[nH]2)ccn1 -DelComponent,Remove a COc1ccc(C2C[NH2+]Cc3sccc32)cc1C from the molecule benzene ring.,COC1(C)C[NH2+]Cc2sccc21 +SubComponent,Modify the molecule Brc1cc(-c2ccn[nH]2)ccn1 by substituting a halo with a aldehyde.,CC(=O)c1cc(-c2ccn[nH]2)ccn1 +DelComponent,Remove a benzene ring from the molecule COc1ccc(C2C[NH2+]Cc3sccc32)cc1C.,COC1(C)C[NH2+]Cc2sccc21 LogP,Please modify the molecule O=C(NCCOCCO)Nc1ccc(F)c(F)c1F to decrease its LogP value.,O=C(NCCOCCO)Nc1ccc(O)c(F)c1F MR,Optimize the molecule CC(C)(C)C(=O)NCCCC(=O)NCC1CCCCC1O to have a lower MR value.,CC(C)(C)C(=O)NCCCC(=O)NCC1CCCCC1 QED,Optimize the molecule Cc1cc(N2CC(NC(=O)Oc3ccc(Br)s3)C(Cc3ccccc3)C2=O)ccc1N1CCOCC1=O to have a lower QED value.,Cc1cc(N2CC(NC(=O)Oc3ccc(NO)s3)C(Cc3ccccc3)C2=O)ccc1N1CCOCC1=O @@ -9418,7 +9418,7 @@ BondNum,"The molecule has 8 single bonds, 1 double bond, 5 rotatable bonds, and FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 ketone group, and 1 amide group.",Cc1ccccc1NC(=O)C(=O)c1c(C)[nH]c2ccccc12 AddComponent,Add a amine to the molecule O=C(C1=COCCC1)C1CC(F)(F)C1.,NC1CCC(C(=O)C2CC(F)(F)C2)=CO1 SubComponent,Please substitute a halo in the molecule FC(F)(F)SNc1ccccc1 with a hydroxyl.,OC(F)(F)SNc1ccccc1 -DelComponent,Remove a COC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2c(F)c(O)c(C(N)=[NH2+])c(F)c2F)c1 from the molecule halo.,COC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2cc(F)c(C(N)=[NH2+])c(O)c2F)c1 +DelComponent,Remove a halo from the molecule COC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2c(F)c(O)c(C(N)=[NH2+])c(F)c2F)c1.,COC(=O)c1cc(N)cc(-c2cnc(NC(C)C)c(=O)n2CC(=O)NCc2cc(F)c(C(N)=[NH2+])c(O)c2F)c1 LogP,Optimize the molecule CCN(CC)c1nc(NC)nc(NC(CC)(CC)CO)n1 to have a higher LogP value.,CCN(CC)c1nc(C)nc(NC(CC)(CC)CO)n1 MR,Please optimize the molecule OCC(Cc1c[nH]c2ccccc12)Nc1ccccn1 to have a lower MR value.,CC(Cc1c[nH]c2ccccc12)Nc1ccccn1 QED,Please optimize the molecule O=C(OCc1ccccc1)S(=O)(=O)C1CC(CCc2n[nH]c(=O)o2)Cc2ccccc21 to have a lower QED value.,Nc1ccc2c(c1)C(S(=O)(=O)C(=O)OCc1ccccc1)CC(CCc1n[nH]c(=O)o1)C2 @@ -9444,7 +9444,7 @@ AtomNum,"The molecule has 21 carbon atoms, 2 oxygen atoms, and 1 iodine atom.",O BondNum,"Please generate a molecule with 3 single bonds, 2 double bonds, 2 rotatable bonds, and 11 aromatic bonds.",C=CCc1c(N)c(=O)[nH]c2ccccc12 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 ester group, 1 amide group, 1 amine group, and 1 sulfone group.",CC(C)c1c(C(=O)OCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cnn1-c1ccccn1 AddComponent,Modify the molecule CS(=O)(=O)CCOC1CNc2ccccc2C1 by adding a carboxyl.,CS(=O)(=O)CCOC1CNc2cc(C(=O)O)ccc2C1 -SubComponent,Substitute a CC(C)SCc1c[nH]c2ccc(Br)cc12 in the molecule halo with a hydroxyl.,CC(C)SCc1c[nH]c2ccc(O)cc12 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CC(C)SCc1c[nH]c2ccc(O)cc12 DelComponent,Please remove a benzene ring from the molecule CCC(C)(C)CC(C)COC(=O)CCc1cc(C)c(O)c(C)c1.,CCOCCC(=O)OCC(C)CC(C)(C)CC LogP,Please modify the molecule COc1cc(C=C(C#N)C(=O)Nc2c(C)cccc2C)ccc1OCC(=O)Nc1ccccc1Cl to decrease its LogP value.,COc1cc(C=C(C#N)C(=O)Nc2c(C)cc(O)cc2C)ccc1OCC(=O)Nc1ccccc1Cl MR,Modify the molecule CC(=O)Nc1ccc(C2SCCC(=O)N2CC2CC2)cc1 to have a lower MR value.,O=C1CCSC(c2ccccc2)N1CC1CC1 @@ -9453,8 +9453,8 @@ AtomNum,"There is a molecule with 11 carbon atoms, 2 nitrogen atoms, and 1 bromi BondNum,"The molecule consists of 6 single bonds, 3 rotatable bonds, and 11 aromatic bonds.",CC(C)Nc1cc(-c2c[nH+]c(N)[nH]2)ccn1 FunctionalGroup,"The molecule consists of 3 hydroxyl groups, and 3 amine groups.",Nc1nc(=O)c2c([nH]1)NCC(C(PPPP)N1C=[NH+]c3c(ncn3C3OC(CO)C(O)C3O)C1[NH3+])=N2 AddComponent,Please add a amine to the molecule CC(C)C[NH+](CC(=O)c1ccc2c(c1)OCO2)C1CC1.,CC(C)C[NH+](CC(=O)c1ccc2c(c1)OCO2)C1CC1N -SubComponent,Modify the molecule halo by substituting a O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCC[NH+]1CCN(c2ccccc2F)CC1 with a carboxyl.,O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCC[NH+]1CCN(c2ccccc2C(=O)[OH])CC1 -DelComponent,Modify the molecule amide by removing a COc1ccc2c(C)cc3nnc(SCC(=O)NCC4([NH+]5CCOCC5)CCCCC4)n3c2c1.,COc1ccc2c(C)cc3nnc(SCC4([NH+]5CCOCC5)CCCCC4)n3c2c1 +SubComponent,Modify the molecule O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCC[NH+]1CCN(c2ccccc2F)CC1 by substituting a halo with a carboxyl.,O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCC[NH+]1CCN(c2ccccc2C(=O)[OH])CC1 +DelComponent,Modify the molecule COc1ccc2c(C)cc3nnc(SCC(=O)NCC4([NH+]5CCOCC5)CCCCC4)n3c2c1 by removing a amide.,COc1ccc2c(C)cc3nnc(SCC4([NH+]5CCOCC5)CCCCC4)n3c2c1 LogP,Please modify the molecule N#Cc1cccc(C[NH+]2CC3CCC2CN(Cc2ccccc2)C3)c1 to decrease its LogP value.,O=C([OH])c1cccc(C[NH+]2CC3CCC2CN(Cc2ccccc2)C3)c1 MR,Modify the molecule CC(C)CC(=O)Nc1cnccc1Cl to increase its MR value.,CC(C)CC(=O)Nc1cnccc1C(=O)[OH] QED,Optimize the molecule Cc1c([O-])c(=O)ccn1CCCCCCCC(=O)NCCOCCNC(=O)CCCCCCCn1ccc(=O)c([O-])c1C to have a lower QED value.,Cc1c([O-])c(=O)ccn1CCCCCCCC(=O)NCCOCCNC(=O)CCCCCCC(N)n1ccc(=O)c([O-])c1C @@ -9462,7 +9462,7 @@ AtomNum,"There is a molecule with 15 carbon atoms, 1 oxygen atom, 2 nitrogen ato BondNum,"There is a molecule composed of 6 single bonds, 1 double bond, 2 rotatable bonds, and 6 aromatic bonds.",CCOC(=O)c1cc([S-])ccc1Br FunctionalGroup,The molecule has and 1 amide group.,C[NH2+]C(C)(C)C(=O)N1CCCCC1CCC(=O)[O-] AddComponent,Modify the molecule CC(C)C(C)CNc1ccc(C(=O)[O-])c(F)c1F by adding a aldehyde.,CC(C)C(CCC=O)CNc1ccc(C(=O)[O-])c(F)c1F -SubComponent,Please substitute a CSc1cc(I)c2ccsc2c1N in the molecule halo with a thiol.,CSc1cc(S)c2ccsc2c1N +SubComponent,Please substitute a halo in the molecule CSc1cc(I)c2ccsc2c1N with a thiol.,CSc1cc(S)c2ccsc2c1N DelComponent,Remove a amide from the molecule Cc1ccc(-c2cc(C(=O)NC(c3nc(C)no3)C(C)C)no2)cc1.,Cc1ccc(-c2c-n(C(c3nc(C)no3)C(C)C)o2)cc1 LogP,Please optimize the molecule CC=Cc1c(CC)c(-c2ccc(-c3ccc(C#N)cc3)cc2)c(C)c2ccccc12 to have a higher LogP value.,CC=Cc1c(CC)c(-c2ccc(-c3ccc(S)cc3)cc2)c(C)c2ccccc12 MR,Optimize the molecule CS(C)(C)CCOCn1ccc2c(-c3cccc(C4(CO)Cc5ccccc5C4)c3)ncnc21 to have a higher MR value.,CS(C)(C)CCOCn1ccc2c(-c3cccc(C4(CO)Cc5ccc(O)cc5C4)c3)ncnc21 @@ -9472,7 +9472,7 @@ BondNum,"Please generate a molecule with 10 single bonds, 6 rotatable bonds, and FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 amide group, 2 amine groups, and 4 halo groups.",CC(C)(C)[NH+]=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cc(-c2ccc(Cl)cc2)[nH]n1 AddComponent,Modify the molecule CC[NH2+]C(c1cc(C)cc(C)c1)C1CCCCO1 by adding a benzene ring.,CC[NH2+]C(c1cc(C)cc(C)c1-c1ccccc1)C1CCCCO1 SubComponent,Substitute a halo in the molecule CCC(C)c1ccc(-c2ccc(C[NH3+])c(Cl)c2)cc1 with a nitro.,CCC(C)c1ccc(-c2ccc(C[NH3+])c(NO)c2)cc1 -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(COc2ccc(Cn3cnc4cc(N5CC[NH+]6CCC5CC6)cnc43)cc2OC)cn1.,COc1ccc(COC(OC)n2cnc3cc(N4CC[NH+]5CCC4CC5)cnc32)cn1 +DelComponent,Modify the molecule COc1ccc(COc2ccc(Cn3cnc4cc(N5CC[NH+]6CCC5CC6)cnc43)cc2OC)cn1 by removing a benzene ring.,COc1ccc(COC(OC)n2cnc3cc(N4CC[NH+]5CCC4CC5)cnc32)cn1 LogP,Modify the molecule C[NH+](C)CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 to decrease its LogP value.,C[NH+](C)CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(O)CC(=O)N2 MR,Optimize the molecule COC(=O)Cc1c(Br)cc(Br)cc1OC(F)F to have a lower MR value.,COC(=O)Cc1c(Br)cc(Br)cc1OCF QED,Please modify the molecule Cc1cc(C=C(C#N)C(=O)NC2CCCC2)c(C)n1-c1cccc(Cl)c1Cl to increase its QED value.,Cc1cc(C(C#N)C2CCCC2)c(C)n1-c1cccc(Cl)c1Cl @@ -9490,7 +9490,7 @@ BondNum,"The molecule consists of 12 single bonds, 8 rotatable bonds, and 6 arom FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 amide group, 3 amine groups, and 1 sulfone group.",NC(=S)c1ccc(S(=O)(=O)NCC(=O)NC(Cc2cccc(C(N)=S)c2)C(=O)[O-])cc1 AddComponent,Please add a hydroxyl to the molecule CC1(C)Cc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3Cc2ccc(F)cc2)CO1.,CC1(CO)Cc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3Cc2ccc(F)cc2)CO1 SubComponent,Please substitute a halo in the molecule Nc1cc(Cl)ccc1S(=O)(=O)CCC1CCCO1 with a nitro.,Nc1cc(NO)ccc1S(=O)(=O)CCC1CCCO1 -DelComponent,Modify the molecule halo by removing a C=CCCc1ccc(Br)cc1Cl.,C=CCCc1ccc(Br)cc1 +DelComponent,Modify the molecule C=CCCc1ccc(Br)cc1Cl by removing a halo.,C=CCCc1ccc(Br)cc1 LogP,Optimize the molecule CCCOc1ccc(OCC[NH+]2CCCC(N(CC(=O)[O-])C(C)=O)CC2)cc1 to have a higher LogP value.,CCCOc1ccc(OCC[NH+]2CCCC(CC(=O)[O-])CC2)cc1 MR,Please modify the molecule CCC(NC(=O)C1CCC(C[NH3+])CC1)c1ccc(Br)cc1 to decrease its MR value.,CCC(NC(=O)C1CCC(C[NH3+])CC1)c1ccc(C(=O)[OH])cc1 QED,Modify the molecule CCNc1cc(Sc2nccc(C)n2)nc(COCC)n1 to decrease its QED value.,CCNc1cc(Sc2nccc(C)n2)nc(COC(C)O)n1 @@ -9498,8 +9498,8 @@ AtomNum,"Please generate a molecule composed of 12 carbon atoms, 1 oxygen atom, BondNum,"The molecule has 10 single bonds, 2 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",O=S(=O)(Nc1ccc(Cl)cc1)C1CC[NH2+]CC1 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 halo group, 2 thioether groups, and 1 sulfide group.",O=C1OC(Cn2cccn2)CN1c1ccc(-c2ccc(N3CCSCC3)nc2)c(F)c1 AddComponent,Add a amine to the molecule CNc1ccc(N2CCOCC2=O)c(C)c1.,CNc1ccc(N2C(=O)COCC2N)c(C)c1 -SubComponent,Modify the molecule halo by substituting a CCCCCCC(C)NC(=O)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F with a aldehyde.,CC(=O)C(C(=O)NC(C)CCCCCC)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F -DelComponent,Remove a CCc1nc2c(Cl)cc(C(F)(F)F)cn2c1C(=O)NC(C)C1CC2CCC1C2 from the molecule halo.,CCc1nc2c(Cl)cc(C(F)F)cn2c1C(=O)NC(C)C1CC2CCC1C2 +SubComponent,Modify the molecule CCCCCCC(C)NC(=O)C(F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F by substituting a halo with a aldehyde.,CC(=O)C(C(=O)NC(C)CCCCCC)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F +DelComponent,Remove a halo from the molecule CCc1nc2c(Cl)cc(C(F)(F)F)cn2c1C(=O)NC(C)C1CC2CCC1C2.,CCc1nc2c(Cl)cc(C(F)F)cn2c1C(=O)NC(C)C1CC2CCC1C2 LogP,Modify the molecule Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(C)Cc3ccco3)cc2)n1 to have a lower LogP value.,Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CO)Cc3ccco3)cc2)n1 MR,Modify the molecule Cc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc(-n2ccnc2)n1 to increase its MR value.,Cc1nc(N2CCN(C(=O)COc3ccc(Cl)c(C(=O)O)c3)CC2)cc(-n2ccnc2)n1 QED,Please modify the molecule CC(O)Nc1noc2ccccc12 to increase its QED value.,CC(O)c1noc2ccccc12 @@ -9508,7 +9508,7 @@ BondNum,"There is a molecule with 12 single bonds, 4 double bonds, 7 rotatable b FunctionalGroup,"The molecule has 1 benzene ring group, 1 amide group, 1 amine group, 1 halo group, and 1 sulfone group.",CC[NH+]1CCCC1C(=O)N(C)Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])OCC1CC21 AddComponent,Modify the molecule C=CN1CCN(CCCC)C1=O by adding a benzene ring.,C=CN1C(=O)N(CCCC)CC1c1ccccc1 SubComponent,Modify the molecule [NH3+]CCn1cnc(C(=O)NCC(F)F)c1 by substituting a halo with a thiol.,[NH3+]CCn1cnc(C(=O)NCC(F)S)c1 -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)C(C)(C)C)C3)cc1.,COCCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)C(C)(C)C)C2 +DelComponent,Modify the molecule COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)C(C)(C)C)C3)cc1 by removing a benzene ring.,COCCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)C(C)(C)C)C2 LogP,Please optimize the molecule CCc1cc(C(=O)NC(C#N)(CC)CC)cc(Cl)n1 to have a lower LogP value.,CCc1cc(C(=O)NC(C#N)(CC)CC)cc(S)n1 MR,Please optimize the molecule CCCNC(=S)Nc1ccc(CC)cc1 to have a higher MR value.,CCCNC(=S)Nc1ccc(CC)c(O)c1 QED,Please modify the molecule CC(CC(=O)[O-])SCc1cnc(Cl)cn1 to decrease its QED value.,CC(CC(=O)[O-])SCc1cnc(NO)cn1 @@ -9517,7 +9517,7 @@ BondNum,"Please generate a molecule consisting 13 single bonds, 2 double bonds, FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, and 1 amide group.",CCN(C(=O)c1cccc(NC(=O)OC(C)(C)C)c1)c1ccccc1 AddComponent,Please add a hydroxyl to the molecule CC12C(=CC(=O)CC1O)CCC1C2CCC2(C)C1CCC2(O)C(=O)CO.,CC12CCC3(O)C(CCC4=CC(=O)CC(O)C43C)C1CCC2(O)C(=O)CO SubComponent,Substitute a hydroxyl in the molecule CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC45C)C3(C)CO)OC(C(=O)[O-])C(O)C2O)C(O)C(O)C1O with a aldehyde.,CC(=O)CC1OC(OCC2OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)[O-])C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4)C(O)C(O)C2O)C(O)C(O)C1O -DelComponent,Modify the molecule benzene ring by removing a CCCC([NH3+])C(=S)N(c1ccccc1)c1ncc2c(n1)N(c1ccccc1)C(=O)N(c1ccc(OC)cc1)C2.,CCCC([NH3+])C(=S)N(c1ccccc1)c1ncc2c(n1)NC(=O)N(c1ccc(OC)cc1)C2 +DelComponent,Modify the molecule CCCC([NH3+])C(=S)N(c1ccccc1)c1ncc2c(n1)N(c1ccccc1)C(=O)N(c1ccc(OC)cc1)C2 by removing a benzene ring.,CCCC([NH3+])C(=S)N(c1ccccc1)c1ncc2c(n1)NC(=O)N(c1ccc(OC)cc1)C2 LogP,Please optimize the molecule CCCC(=O)NC1CCCN(C(=O)NCCC(=O)[O-])C1 to have a higher LogP value.,CCCC(=O)NC1CCCN(C(=O)NC(CC(=O)[O-])c2ccccc2)C1 MR,Please optimize the molecule CC1C(CSc2nnnn2-c2ccc(O)cc2)OC(c2cccc(-c3cccc(CNC(=O)c4ccccc4)c3)c2)OC1c1ccc(CO)cc1 to have a lower MR value.,CC1C(CSc2nnnn2-c2ccccc2)OC(c2cccc(-c3cccc(CNC(=O)c4ccccc4)c3)c2)OC1c1ccc(CO)cc1 QED,Please optimize the molecule CCC(C(=O)OCC(F)(F)C(F)(F)F)C(C)(C)OC(=O)C(C)(CC(C)(C)CC)C(C)(C)CC to have a lower QED value.,CCC(C(=O)OCC(F)(S)C(F)(F)F)C(C)(C)OC(=O)C(C)(CC(C)(C)CC)C(C)(C)CC @@ -9525,7 +9525,7 @@ AtomNum,"There is a molecule composed of 17 carbon atoms, 1 oxygen atom, and 5 n BondNum,"The molecule is composed of 26 single bonds, 6 double bonds, 13 rotatable bonds, and 6 aromatic bonds.",O=C(CC1CCCC1)NC(CCCCNC(=O)C1=[NH+]NC(C(=O)NCc2ccccc2)=NN1)C(=O)[O-] FunctionalGroup,The molecule consists of and 3 benzene ring groups.,O=c1cc(-c2ccccc2)[nH]c2c(-c3ccccc3)cc(-c3ccccc3)cc12 AddComponent,Modify the molecule CCC1CCCC[NH+]1CCNC(=O)NCC(C)(O)C(C)C by adding a benzene ring.,CC(C)C(C)(O)CNC(=O)NCC[NH+]1CCCCC1CCc1ccccc1 -SubComponent,Modify the molecule halo by substituting a CC(CNc1nc(Cl)nc(N2CCCCC2)n1)C(C)(C)C with a nitrile.,CC(CNc1nc(C#N)nc(N2CCCCC2)n1)C(C)(C)C +SubComponent,Modify the molecule CC(CNc1nc(Cl)nc(N2CCCCC2)n1)C(C)(C)C by substituting a halo with a nitrile.,CC(CNc1nc(C#N)nc(N2CCCCC2)n1)C(C)(C)C DelComponent,Please remove a amide from the molecule O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.,O=S(=O)(c1ccc(F)cc1)N1CCC(c2ccc(-c3nc4ccccc4o3)cc2)C1 LogP,Optimize the molecule CC(NC(=O)C1C=CC([NH3+])C1)c1ccncc1 to have a lower LogP value.,CC(NC(=O)C1C=CC([NH3+])C1)c1ccncc1N MR,Please modify the molecule CS(=O)(=O)Nc1cccc(-c2ccc(-c3ccc(F)cc3)cc2CCC(N)=O)c1 to increase its MR value.,CS(=O)(=O)Nc1cccc(-c2ccc(-c3ccc(O)cc3)cc2CCC(N)=O)c1 @@ -9535,7 +9535,7 @@ BondNum,"There is a molecule consisting of 29 single bonds, 12 rotatable bonds, FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 ester group, 1 amide group, 1 amine group, 1 halo group, and 1 sulfone group.",CC1CCCN(C(=O)COC(=O)CNS(=O)(=O)c2cccc(Br)c2)C1 AddComponent,Add a benzene ring to the molecule CCCC[NH2+]C(Cc1cccc2ccccc12)=C1C(=O)CC(C)(C)CC1=O.,CCCC[NH2+]C(Cc1c(-c2ccccc2)ccc2ccccc12)=C1C(=O)CC(C)(C)CC1=O SubComponent,Substitute a halo in the molecule ClCc1cnc(-c2cnccn2)nc1 with a carboxyl.,O=C([OH])Cc1cnc(-c2cnccn2)nc1 -DelComponent,Modify the molecule hydroxyl by removing a CCOc1ccc(NC(=O)CC2(O)CCCC2)cn1.,CCOc1ccc(NC(=O)CC2CCCC2)cn1 +DelComponent,Modify the molecule CCOc1ccc(NC(=O)CC2(O)CCCC2)cn1 by removing a hydroxyl.,CCOc1ccc(NC(=O)CC2CCCC2)cn1 LogP,Optimize the molecule O=C(NN1C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)SC1=S)c1ccccc1 to have a higher LogP value.,O=C(c1ccccc1)N(Cc1ccc(OCc2ccc(F)cc2)c(Br)c1)C(=S)S MR,Modify the molecule [NH3+]C1c2ccccc2CC1Cc1ccccc1F to have a lower MR value.,[NH3+]C1c2ccccc2CC1CF QED,Please optimize the molecule COc1cc(I)c(C(F)F)nc1C(=O)[O-] to have a lower QED value.,COc1ccc(C(F)F)nc1C(=O)[O-] @@ -9543,7 +9543,7 @@ AtomNum,"Please generate a molecule consisting 10 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule consisting of 19 single bonds, 2 double bonds, and 2 rotatable bonds.",CO[Si]1CNC(=O)NCCCCNC(=O)NC[Si](OC)O1 FunctionalGroup,"There is a molecule consisting of 3 benzene ring groups, 1 ester group, 2 amide groups, and 1 halo group.",CC(OC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)NC(=O)Nc1ccccc1 AddComponent,Add a benzene ring to the molecule C=CCC(C)(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.,C=CCC(C)(C(CO[Si](C)(C)C(C)(C)C)c1ccccc1)S(=O)(=O)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a CC(NC(=O)CCc1ccccc1)c1ccc(C(F)(F)F)cc1 with a aldehyde.,CC(=O)C(F)(F)c1ccc(C(C)NC(=O)CCc2ccccc2)cc1 +SubComponent,Modify the molecule CC(NC(=O)CCc1ccccc1)c1ccc(C(F)(F)F)cc1 by substituting a halo with a aldehyde.,CC(=O)C(F)(F)c1ccc(C(C)NC(=O)CCc2ccccc2)cc1 DelComponent,Please remove a halo from the molecule Nc1ccccc1NC(=O)c1ccc(CN=c2ccc3cc(Cl)ccc3o2)cc1.,Nc1ccccc1NC(=O)c1ccc(CN=c2ccc3ccccc3o2)cc1 LogP,Optimize the molecule COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cccc(Cl)c1Cl to have a lower LogP value.,CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1Cl MR,Optimize the molecule COc1ccc(CC(Br)c2cccc(F)c2)cc1 to have a lower MR value.,COc1ccc(CC(F)Br)cc1 @@ -9552,7 +9552,7 @@ AtomNum,"There is a molecule consisting of 26 carbon atoms, 2 oxygen atoms, 6 ni BondNum,"The molecule has 14 single bonds, 2 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",CS(=O)(=O)N1CCCC(CC(NN)c2cccc(Cl)c2)C1 FunctionalGroup,The molecule is composed of and 2 amide groups.,CNC(=O)C1CCCCN1C(=O)c1ccc(=O)[nH]c1 AddComponent,Add a hydroxyl to the molecule CCC1(C[NH2+]C2CC(=O)N(C3CCCCC3)C2=O)CCC1.,CCC1(C[NH2+]C2CC(=O)N(C3(O)CCCCC3)C2=O)CCC1 -SubComponent,Please substitute a O=c1[nH]c(C(=CC2CCC(O)[NH2+]2)c2ccc(C(F)(F)F)cc2)ccc1C1CC1 in the molecule halo with a carboxyl.,O=C([OH])C(F)(F)c1ccc(C(=CC2CCC(O)[NH2+]2)c2ccc(C3CC3)c(=O)[nH]2)cc1 +SubComponent,Please substitute a halo in the molecule O=c1[nH]c(C(=CC2CCC(O)[NH2+]2)c2ccc(C(F)(F)F)cc2)ccc1C1CC1 with a carboxyl.,O=C([OH])C(F)(F)c1ccc(C(=CC2CCC(O)[NH2+]2)c2ccc(C3CC3)c(=O)[nH]2)cc1 DelComponent,Remove a amide from the molecule CCOC(=O)c1cc(C)sc1NC(=O)C[NH+]1CCN(Cc2cccc(OC)c2)CC1.,CCOC(=O)c1cc(C)sc1[NH+]1CCN(Cc2cccc(OC)c2)CC1 LogP,Modify the molecule C=CCn1ccc(C(F)F)n1 to decrease its LogP value.,C=CCn1ccc(CF)n1 MR,Modify the molecule NC(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] to increase its MR value.,NC(=O)NC(CO)C(=O)NCC(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] @@ -9570,7 +9570,7 @@ AtomNum,"The molecule is composed of 25 carbon atoms, 6 nitrogen atoms, and 1 fl BondNum,"The molecule is composed of 2 single bonds, 2 rotatable bonds, and 50 aromatic bonds.",c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6[nH]c5c43)nc3ccc4c5ccccc5sc4c23)cc1 FunctionalGroup,"The molecule contains 1 ester group, and 1 sulfide group.",CCCOCc1ncc(C(=O)OC)s1 AddComponent,Please add a benzene ring to the molecule CCCC(CC(CCC)C(O)CC)C(=O)[O-].,CCCC(CC(CCCc1ccccc1)C(=O)[O-])C(O)CC -SubComponent,Substitute a COc1ccc(C(=O)Nc2ccc(C)c(-c3cccc4cnc(N)nc34)c2)cc1C(F)(F)F in the molecule halo with a aldehyde.,CC(=O)C(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cccc4cnc(N)nc34)c2)ccc1OC +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)C(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cccc4cnc(N)nc34)c2)ccc1OC DelComponent,Remove a nitrile from the molecule CC(Cl)=CC(C(C)C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)C(C)C.,CC(Cl)=CC(C(C)C)C(C(=O)OCc1cccc(Oc2ccccc2)c1)C(C)C LogP,Please optimize the molecule Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2ccccc12 to have a lower LogP value.,Cc1c(Cl)cc(O)cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)nc2ccccc12 MR,Please modify the molecule Cc1[nH]c(-c2cccc(C[NH+](C)Cc3ccncn3)c2)nc(=O)c1F to increase its MR value.,Cc1[nH]c(-c2cccc(C[NH+](C)C(O)c3ccncn3)c2)nc(=O)c1F @@ -9589,7 +9589,7 @@ BondNum,"The molecule consists of 13 single bonds, 3 double bonds, 5 rotatable b FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 ester group.",CCOC(=O)C(c1ccnn1-c1ccccc1)C(C)C AddComponent,Add a carboxyl to the molecule CSCCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cc(Cl)ccc21.,CSCCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)c(C(=O)O)c2)sc2cc(Cl)ccc21 SubComponent,Modify the molecule C[NH+](Cc1cccc(F)c1)Cc1cc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccn2n1 by substituting a halo with a nitrile.,C[NH+](Cc1cccc(C#N)c1)Cc1cc2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccn2n1 -DelComponent,Modify the molecule amide by removing a NC(=O)NC(=O)C(CO)CCCCCCCCCCCCCCCCCO.,NC(=O)C(CO)CCCCCCCCCCCCCCCCO +DelComponent,Modify the molecule NC(=O)NC(=O)C(CO)CCCCCCCCCCCCCCCCCO by removing a amide.,NC(=O)C(CO)CCCCCCCCCCCCCCCCO LogP,Optimize the molecule CN(C)c1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)COc3ccccc3)CC2)n1 to have a lower LogP value.,CN(CN)c1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)COc3ccccc3)CC2)n1 MR,Please optimize the molecule CCS(=O)(=O)c1ccccc1C(=O)NCC[NH+]1CCN(c2nc3c(C)ccc(C)c3s2)CC1 to have a lower MR value.,CCS(=O)(=O)C(=O)NCC[NH+]1CCN(c2nc3c(C)ccc(C)c3s2)CC1 QED,Please modify the molecule N#Cc1c(NC(=O)CC[NH+]2CCN(c3ncccn3)CC2)sc2c1CCCCC2 to increase its QED value.,O=C(CC[NH+]1CCN(c2ncccn2)CC1)Nc1cc2c(s1)CCCCC2 @@ -9607,7 +9607,7 @@ BondNum,"There is a molecule consisting of 9 single bonds, 2 double bonds, 5 rot FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 1 sulfide group.",Cc1csc(=O)n1CC(=O)NCc1ccc(-n2cccn2)cc1 AddComponent,Please add a benzene ring to the molecule Cc1ccc(C)c(S(=O)(=O)NC(C)C(C)(C)C)c1.,Cc1ccc(C)c(S(=O)(=O)NC(C)C(C)(C)Cc2ccccc2)c1 SubComponent,Modify the molecule CCC(CC)(C[NH3+])C(=O)N(C)Cc1ccc(O)c(OC)c1 by substituting a hydroxyl with a carboxyl.,CCC(CC)(C[NH3+])C(=O)N(C)Cc1ccc(C(=O)[OH])c(OC)c1 -DelComponent,Modify the molecule benzene ring by removing a CCS(=O)(=O)C(c1ccccc1)[N+](=O)[O-].,CCS(=O)(=O)C[N+](=O)[O-] +DelComponent,Modify the molecule CCS(=O)(=O)C(c1ccccc1)[N+](=O)[O-] by removing a benzene ring.,CCS(=O)(=O)C[N+](=O)[O-] LogP,Please optimize the molecule Cc1cccc(F)c1Nc1nc(Cl)nc(-n2cccn2)n1 to have a lower LogP value.,Cc1cccc(NO)c1Nc1nc(Cl)nc(-n2cccn2)n1 MR,Optimize the molecule C[Si](C)(C)CCOCn1cnc(-c2ccc(C#N)cc2)c1C=O to have a lower MR value.,C[Si](C)(C)CCOCn1cnc(C#N)c1C=O QED,Please modify the molecule Cc1cc(C)nc(OC2CCCN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)C2)n1 to decrease its QED value.,Cc1cc(C)nc(OC2CC(c3ccccc3)CN(S(=O)(=O)c3cc(C)c(Cl)cc3Cl)C2)n1 @@ -9615,8 +9615,8 @@ AtomNum,"The molecule consists of 11 carbon atoms, 1 oxygen atom, 4 nitrogen ato BondNum,"There is a molecule with 10 single bonds, 1 double bond, 5 rotatable bonds, and 11 aromatic bonds.",Cc1ccc(Cc2sc(NC(=O)C(C)C[NH3+])nc2C)cc1 FunctionalGroup,"Please generate a molecule with 3 benzene ring groups, 5 amide groups, and 2 halo groups.",CCN(CC)C(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4C)cc3C)CC2)c1 AddComponent,Please add a benzene ring to the molecule CCN1c2cc(OC)c(C=C3C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc2C(C)CC1(C)C.,CCN1c2cc(OC)c(C=C3C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc2C(C)CC1(C)Cc1ccccc1 -SubComponent,Modify the molecule hydroxyl by substituting a CCCn1c(CO)nnc1-c1ccc(C)cc1 with a nitro.,CCCn1c(CNO)nnc1-c1ccc(C)cc1 -DelComponent,Modify the molecule halo by removing a O=C(Cl)OC1CCCC(OC(=O)Cl)CCC1.,O=COC1CCCC(OC(=O)Cl)CCC1 +SubComponent,Modify the molecule CCCn1c(CO)nnc1-c1ccc(C)cc1 by substituting a hydroxyl with a nitro.,CCCn1c(CNO)nnc1-c1ccc(C)cc1 +DelComponent,Modify the molecule O=C(Cl)OC1CCCC(OC(=O)Cl)CCC1 by removing a halo.,O=COC1CCCC(OC(=O)Cl)CCC1 LogP,Modify the molecule COc1ncnc(NCc2ncc(C)o2)c1N to have a lower LogP value.,COc1ncnc(Cc2ncc(C)o2)c1N MR,Modify the molecule CCOc1ccc(NC(C)C2CCC[NH+](C)C2)cc1OC to decrease its MR value.,CCOc1ccc(C(C)C2CCC[NH+](C)C2)cc1OC QED,Optimize the molecule CCC1CCC(Nc2ccc(CO)cc2)CC1 to have a lower QED value.,CCC1CCC(Nc2ccc(CS)cc2)CC1 @@ -9624,8 +9624,8 @@ AtomNum,"The molecule is composed of 13 carbon atoms, 2 oxygen atoms, 5 nitrogen BondNum,"The molecule contains 17 single bonds, 2 double bonds, 5 rotatable bonds, and 11 aromatic bonds.",CCC(CC1(C)[NH+]=C(N)OCC1(F)F)C(=O)Nc1cccc2cc(Cl)cnc12 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 2 amide groups.",CN(CCc1ccncc1)C(=O)c1cccc(C(=O)N(C)c2ccccc2)n1 AddComponent,Modify the molecule CC(C)[NH2+]CC(C)C(C)[NH+](C)C1CCCC1 by adding a carboxyl.,CC(C)[NH2+]CC(C)C(C)[NH+](C)C1CCC(C(=O)O)C1 -SubComponent,Modify the molecule halo by substituting a O=S(=O)(NCc1ccnnc1)c1cc(Br)cs1 with a thiol.,O=S(=O)(NCc1ccnnc1)c1cc(S)cs1 -DelComponent,Remove a CCC1=NC(=O)CC(C(=O)NO)=C1 from the molecule hydroxyl.,CCC1=NC(=O)CC(C(N)=O)=C1 +SubComponent,Modify the molecule O=S(=O)(NCc1ccnnc1)c1cc(Br)cs1 by substituting a halo with a thiol.,O=S(=O)(NCc1ccnnc1)c1cc(S)cs1 +DelComponent,Remove a hydroxyl from the molecule CCC1=NC(=O)CC(C(=O)NO)=C1.,CCC1=NC(=O)CC(C(N)=O)=C1 LogP,Optimize the molecule Cc1cc(CS(=O)(=O)Nc2ccc(I)cc2)no1 to have a lower LogP value.,Cc1cc(CS(=O)(=O)Nc2ccc(S)cc2)no1 MR,Modify the molecule NC(N)=[NH+]CCCC(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)CCl to decrease its MR value.,NC(N)CCCC(NC(=O)C1CCCN1C(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)CCl QED,Please optimize the molecule CNC(=O)C1=C([O-])C2(O)C(=O)C3=C([O-])c4c(O)ccc(C=Cc5ccc(OC)c(OC)c5)c4CC3CC2C([NH+](C)C)C1=O to have a higher QED value.,CNC(=O)C1=C([O-])C2C(=O)C3=C([O-])c4c(O)ccc(C=Cc5ccc(OC)c(OC)c5)c4CC3CC2C([NH+](C)C)C1=O @@ -9633,8 +9633,8 @@ AtomNum,"The molecule consists of 26 carbon atoms, 4 oxygen atoms, and 3 nitroge BondNum,"The molecule has 15 single bonds, 1 double bond, 6 rotatable bonds, and 22 aromatic bonds.",Cc1ccccc1-c1noc(CN2CC[NH+](Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)CC2)n1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amine group, and 1 halo group.",Cc1cccc(F)c1NC1CCCCC1 AddComponent,Add a amine to the molecule Nc1cccc(SCC(F)F)c1.,Nc1cccc(SCC(F)F)c1N -SubComponent,Modify the molecule halo by substituting a CC(C)COc1cccc(C2=C(O)C(=O)N(c3ccc(Cl)cc3)C2c2ccc(O)c(Br)c2)c1 with a aldehyde.,CC(=O)c1ccc(N2C(=O)C(O)=C(c3cccc(OCC(C)C)c3)C2c2ccc(O)c(Br)c2)cc1 -DelComponent,Please remove a COC1CCC(Nc2ccc(C#N)cc2F)CC1 from the molecule amine.,COC1CCC(c2ccc(C#N)cc2F)CC1 +SubComponent,Modify the molecule CC(C)COc1cccc(C2=C(O)C(=O)N(c3ccc(Cl)cc3)C2c2ccc(O)c(Br)c2)c1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(N2C(=O)C(O)=C(c3cccc(OCC(C)C)c3)C2c2ccc(O)c(Br)c2)cc1 +DelComponent,Please remove a amine from the molecule COC1CCC(Nc2ccc(C#N)cc2F)CC1.,COC1CCC(c2ccc(C#N)cc2F)CC1 LogP,Modify the molecule CC(C)(C)c1ccc(NC(=O)c2cccc(N)c2O)cc1 to increase its LogP value.,CC(C)(C)c1ccc(NC(=O)c2cccc(N)c2NO)cc1 MR,Please optimize the molecule CC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1 to have a higher MR value.,CC(C)(C)OC(=O)Nc1ccc(NO)cc1NC(=O)c1ccc(=O)n(-c2ccc(F)cc2)n1 QED,Optimize the molecule NC(=S)C1(C(=O)Nc2cccc(F)c2)CCCCC1 to have a lower QED value.,NC(=S)C1(C(=O)Nc2cccc(S)c2)CCCCC1 @@ -9642,8 +9642,8 @@ AtomNum,"Please generate a molecule with 7 carbon atoms, 2 oxygen atoms, 2 nitro BondNum,"There is a molecule with 48 single bonds, 12 double bonds, 25 rotatable bonds, and 12 aromatic bonds.",NC(N)=[NH+]CCCC1NC(=O)C(CCC(=O)NCCCCCC(=O)NC(CNC(=O)CON=Cc2ccc(I)cc2)C(=O)[O-])NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)[O-])NC(=O)CNC1=O FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 amine group, and 1 sulfone group.",Cc1ccc(CNc2ccccc2S(=O)(=O)N(C)C)cc1 AddComponent,Please add a benzene ring to the molecule COCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)C3CC3c3ccccc3)CC2)C1=O.,COCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)C3CC3c3cccc(-c4ccccc4)c3)CC2)C1=O -SubComponent,Please substitute a C[NH+](Cc1ccccc1)C1=C(Cl)C(=O)N(c2ccc(Cl)cc2)C1=O in the molecule halo with a thiol.,C[NH+](Cc1ccccc1)C1=C(S)C(=O)N(c2ccc(Cl)cc2)C1=O -DelComponent,Modify the molecule amine by removing a CCCC(NS(=O)(=O)c1ccc(Cl)s1)C(=O)[O-].,CCCC(C(=O)[O-])S(=O)(=O)c1ccc(Cl)s1 +SubComponent,Please substitute a halo in the molecule C[NH+](Cc1ccccc1)C1=C(Cl)C(=O)N(c2ccc(Cl)cc2)C1=O with a thiol.,C[NH+](Cc1ccccc1)C1=C(S)C(=O)N(c2ccc(Cl)cc2)C1=O +DelComponent,Modify the molecule CCCC(NS(=O)(=O)c1ccc(Cl)s1)C(=O)[O-] by removing a amine.,CCCC(C(=O)[O-])S(=O)(=O)c1ccc(Cl)s1 LogP,Modify the molecule O=c1cc(C(F)(F)F)[nH]n1CCCc1ccccc1 to decrease its LogP value.,CC(=O)C(F)(F)c1cc(=O)n(CCCc2ccccc2)[nH]1 MR,Optimize the molecule CC(C)CCC[NH2+]CC(O)C[NH+]1CCCC1 to have a higher MR value.,CC(C)CCC[NH2+]CC(C[NH+]1CCCC1)C(=O)[OH] QED,Please modify the molecule CN(C)c1cccc(NCc2ccc(Cl)cc2)c1 to decrease its QED value.,CN(C)c1cccc(NCc2ccc(O)cc2)c1 @@ -9669,8 +9669,8 @@ AtomNum,"The molecule has 15 carbon atoms, 2 oxygen atoms, and 3 nitrogen atoms. BondNum,"Please generate a molecule consisting 6 single bonds, 2 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",CC(=O)c1cc(Oc2cccnc2)ccc1[N+](=O)[O-] FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 3 halo groups.",CCC1CCC([NH3+])(Cc2ccc(C(F)(F)F)cc2)CC1 AddComponent,Modify the molecule CC(C)n1c(C2CCCN2S(=O)(=O)c2cnnn2C)nc2ccccc21 by adding a hydroxyl.,CC(C)n1c(C2CCCN2S(=O)(=O)c2cnnn2C)nc2ccc(O)cc21 -SubComponent,Please substitute a CCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1Oc1csc(S(=O)(=O)C(F)(F)F)c1 in the molecule halo with a carboxyl.,CCc1cnc(-c2ccc(C(F)(F)C(=O)[OH])cc2)nc1Oc1csc(S(=O)(=O)C(F)(F)F)c1 -DelComponent,Please remove a Cc1sc(CNc2cccc3cn[nH]c23)cc1Br from the molecule halo.,Cc1ccc(CNc2cccc3cn[nH]c23)s1 +SubComponent,Please substitute a halo in the molecule CCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1Oc1csc(S(=O)(=O)C(F)(F)F)c1 with a carboxyl.,CCc1cnc(-c2ccc(C(F)(F)C(=O)[OH])cc2)nc1Oc1csc(S(=O)(=O)C(F)(F)F)c1 +DelComponent,Please remove a halo from the molecule Cc1sc(CNc2cccc3cn[nH]c23)cc1Br.,Cc1ccc(CNc2cccc3cn[nH]c23)s1 LogP,Please modify the molecule CC(C)(C)c1ccc(CC2(CCl)CCC2)cc1 to decrease its LogP value.,CC(C)(C)c1ccc(CC2(CCl)CCC2O)cc1 MR,Please optimize the molecule CCN(CC)c1ccc(N=C2SC(=[N+]3CCOCC3)N=C2C)cc1 to have a higher MR value.,CCN(CC)c1ccc(N=C2SC(=[N+]3CCOCC3)N=C2C)cc1O QED,Optimize the molecule C=CC1CC1(NC(=O)C1CC(Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)C(NC(=O)[O-])C(C)(C)CC(C)(C)C)C(=O)NS(=O)(=O)C1CC1 to have a higher QED value.,C=CC1CC1(NC(=O)C1CC(Oc2ncc(OC)c3ccccc23)CN1C(=O)C(NC(=O)[O-])C(C)(C)CC(C)(C)C)C(=O)NS(=O)(=O)C1CC1 @@ -9678,8 +9678,8 @@ AtomNum,"The molecule is composed of 13 carbon atoms, 1 nitrogen atom, and 3 chl BondNum,"Please generate a molecule composed of 11 single bonds, 3 double bonds, 6 rotatable bonds, and 23 aromatic bonds.",Cc1cc2cc(CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)c(Cl)c3)c(=O)[nH]c2cc1C FunctionalGroup,"Please generate a molecule consisting 3 benzene ring groups, 4 hydroxyl groups, 21 amide groups, and 6 amine groups.",CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CCCC[NH3+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CC(C)C)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC(N)=O)NC(=O)C(CC(=O)[O-])NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C([NH3+])Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)C(N)=O AddComponent,Modify the molecule Cc1nnc2cc1CCCCCCCCC2 by adding a benzene ring.,Cc1nnc2cc1C(c1ccccc1)CCCCCCCC2 -SubComponent,Modify the molecule halo by substituting a O=C(NCC1CCCO1)C1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N1C(=O)c1ccco1 with a nitro.,ONc1cccc(C(=O)N2CCC3(CC2)OCC(C(=O)NCC2CCCO2)N3C(=O)c2ccco2)c1 -DelComponent,Modify the molecule benzene ring by removing a Cc1cccc(CC([NH3+])Cc2csc(C)n2)c1.,CCC([NH3+])Cc1csc(C)n1 +SubComponent,Modify the molecule O=C(NCC1CCCO1)C1COC2(CCN(C(=O)c3cccc(Cl)c3)CC2)N1C(=O)c1ccco1 by substituting a halo with a nitro.,ONc1cccc(C(=O)N2CCC3(CC2)OCC(C(=O)NCC2CCCO2)N3C(=O)c2ccco2)c1 +DelComponent,Modify the molecule Cc1cccc(CC([NH3+])Cc2csc(C)n2)c1 by removing a benzene ring.,CCC([NH3+])Cc1csc(C)n1 LogP,Optimize the molecule COC1CC(CC(=O)[O-])N(C(=O)CCNC(=O)c2ccc3ccccc3c2)C1 to have a lower LogP value.,COC1CC(CC(=O)[O-])N(C(=O)CCNC(=O)c2ccc3cc(O)ccc3c2)C1 MR,Please optimize the molecule CC(C)CCN(CC(O)C(Cc1ccc(F)cc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C to have a lower MR value.,CC(C)CCN(CC(O)C(Cc1ccc(F)cc1)N(CC(N)=O)C(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C QED,Optimize the molecule Nc1nc(=O)n2ccn(C3OC(CO)C(O)C3([NH3+])O)c2n1 to have a lower QED value.,Nc1nc(=O)n2cc(CC=O)n(C3OC(CO)C(O)C3([NH3+])O)c2n1 @@ -9696,7 +9696,7 @@ AtomNum,"The molecule contains 21 carbon atoms, 2 oxygen atoms, 3 nitrogen atoms BondNum,"The molecule is composed of 16 single bonds, 5 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)NC1=NCCS1 FunctionalGroup,"The molecule has 1 benzene ring group, 1 ketone group, and 1 amide group.",Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1 AddComponent,Add a hydroxyl to the molecule Cc1cc2ncc(C[NH2+]CCCn3cccn3)cn2n1.,Cc1cc2ncc(C[NH2+]CCCn3ccc(O)n3)cn2n1 -SubComponent,Substitute a COC(=O)Cc1nnc(-c2[nH]ncc2Br)o1 in the molecule halo with a aldehyde.,CC(=O)c1cn[nH]c1-c1nnc(CC(=O)OC)o1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cn[nH]c1-c1nnc(CC(=O)OC)o1 DelComponent,Please remove a hydroxyl from the molecule Cc1cnc(N)c(C(O)C2CCC(C)C2)c1.,Cc1cnc(N)c(CC2CCC(C)C2)c1 LogP,Optimize the molecule CN1CCCN(c2ccc(Cl)cc2)CC1CC#N to have a higher LogP value.,CC1CN(c2ccc(Cl)cc2)CCCN1C MR,Optimize the molecule CCC(C)Nc1ccsc1[N+](=O)[O-] to have a lower MR value.,CCC(C)c1ccsc1[N+](=O)[O-] @@ -9705,7 +9705,7 @@ AtomNum,"The molecule consists of 14 carbon atoms, 1 oxygen atom, 3 nitrogen ato BondNum,"Please generate a molecule with 11 single bonds, 1 double bond, 6 rotatable bonds, and 18 aromatic bonds.",CC(C)Oc1ccc(NC(=O)c2cc(Nc3ccc(F)cc3F)ccn2)cc1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 2 halo groups.",C[NH2+]C(c1cnccc1C)c1ccc(Br)cc1Br AddComponent,Please add a benzene ring to the molecule CCC[NH+](CCC(C)[NH2+]C)CCN(C)C.,C[NH2+]C(C)CC[NH+](CCN(C)C)CC(C)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a O=C(CC1CCCC[NH2+]1)c1ccc(Cl)cc1 with a nitro.,ONc1ccc(C(=O)CC2CCCC[NH2+]2)cc1 +SubComponent,Modify the molecule O=C(CC1CCCC[NH2+]1)c1ccc(Cl)cc1 by substituting a halo with a nitro.,ONc1ccc(C(=O)CC2CCCC[NH2+]2)cc1 DelComponent,Modify the molecule Cc1ccc(-c2cn3c(CC(=O)NCC4CCCO4)csc3[nH+]2)cc1 by removing a benzene ring.,Cc1cn2c(CC(=O)NCC3CCCO3)csc2[nH+]1 LogP,Modify the molecule CC[NH+]1C2=C(c3ccc(N)cc3C1c1ccccc1)C(Br)C(Br)C([NH3+])=C2 to decrease its LogP value.,CC[NH+]1C2=C(c3ccc(N)cc3C1c1ccccc1)C(C(=O)[OH])C(Br)C([NH3+])=C2 MR,Optimize the molecule CC(C)N1CCC(N(C)OCc2ccccc2)C1=O to have a lower MR value.,CON(C)C1CCN(C(C)C)C1=O @@ -9715,7 +9715,7 @@ BondNum,"Please generate a molecule with 16 single bonds, 3 rotatable bonds, and FunctionalGroup,"The molecule contains 1 benzene ring group, 1 ketone group, and 1 amine group.",Cn1cc(CC(=O)c2cccc(N)c2)nn1 AddComponent,Please add a benzene ring to the molecule CC[NH+]1CCC2(CC1)C(N)=[NH+]C(=O)N2C1CC1.,CC[NH+]1CCC2(C(N)=[NH+]C(=O)N2C2CC2)C(c2ccccc2)C1 SubComponent,Modify the molecule CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)C(CSCCCCC(=O)OC)C(=O)N(C)C(CC(C)(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C by substituting a hydroxyl with a thiol.,CC=CCC(C)C(S)C1C(=O)NC(CC)C(=O)N(C)C(CSCCCCC(=O)OC)C(=O)N(C)C(CC(C)(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C -DelComponent,Remove a CC=CC(=CC)N(N)C1CCCCC1 from the molecule amine.,CC=CC(=CC)NC1CCCCC1 +DelComponent,Remove a amine from the molecule CC=CC(=CC)N(N)C1CCCCC1.,CC=CC(=CC)NC1CCCCC1 LogP,Please modify the molecule CC(C)(C)c1cnc(CC[NH+]2CCc3cc(S(=O)(=O)Nc4ccc(F)cc4)ccc3C2)nc1 to decrease its LogP value.,CC(C)(C)c1cnc(CC[NH+]2CCc3c(ccc(S(=O)(=O)Nc4ccc(F)cc4)c3N)C2)nc1 MR,Please optimize the molecule COCCC1(CNC(=O)c2cc([S-])ccc2C)CC1 to have a lower MR value.,COCCC1(CNC(=O)[S-]C)CC1 QED,Optimize the molecule O=C(Nc1cc(-n2cnnn2)ccc1Cl)C1CC(=O)N(c2ccccc2)C1 to have a lower QED value.,O=C(Nc1cc(-n2cnnn2)ccc1O)C1CC(=O)N(c2ccccc2)C1 @@ -9732,8 +9732,8 @@ AtomNum,"The molecule has 72 carbon atoms, and 6 nitrogen atoms.",c1cnc2c(c1)ccc BondNum,"The molecule contains 9 single bonds, 2 double bonds, 5 rotatable bonds, and 12 aromatic bonds.",CCOC(=O)Cc1ccccc1OC(=O)c1ccc(Cl)cc1 FunctionalGroup,"The molecule has 1 benzene ring group, and 2 halo groups.",O=C1Oc2c(Cl)cc(Cl)cc2CN1c1ccccc1 AddComponent,Add a hydroxyl to the molecule CC(C)(C)c1ccc(OCc2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)cc1.,CC(C)(C)c1ccc(OC(O)c2nnc(SCc3cc(Cl)cc4c3OCOC4)n2N)cc1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(C(=O)NC(C)C(C)CCl)co1 with a nitrile.,Cc1cc(C(=O)NC(C)C(C)CC#N)co1 -DelComponent,Modify the molecule benzene ring by removing a COc1ccccc1C=CC(=O)Nc1cc(C)nn1-c1nc2ccccc2[nH]1.,COC=CC(=O)Nc1cc(C)nn1-c1nc2ccccc2[nH]1 +SubComponent,Modify the molecule Cc1cc(C(=O)NC(C)C(C)CCl)co1 by substituting a halo with a nitrile.,Cc1cc(C(=O)NC(C)C(C)CC#N)co1 +DelComponent,Modify the molecule COc1ccccc1C=CC(=O)Nc1cc(C)nn1-c1nc2ccccc2[nH]1 by removing a benzene ring.,COC=CC(=O)Nc1cc(C)nn1-c1nc2ccccc2[nH]1 LogP,Please modify the molecule CC(Cc1ccccc1Cl)[NH2+]Cc1ccc(F)cc1Cl to decrease its LogP value.,CC(Cc1ccccc1Cl)[NH2+]Cc1ccccc1Cl MR,Optimize the molecule Cn1cc(CNC(=O)C2CCCCCC[NH2+]2)cn1 to have a lower MR value.,Cn1cc(C2CCCCCC[NH2+]2)cn1 QED,Please modify the molecule COCCN(C(=O)Cc1c(F)cccc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 to increase its QED value.,COCCN(C(=O)Cc1ccccc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 @@ -9741,7 +9741,7 @@ AtomNum,"There is a molecule with 12 carbon atoms, 4 oxygen atoms, 2 nitrogen at BondNum,"Please generate a molecule consisting 17 single bonds, 1 double bond, 4 rotatable bonds, and 17 aromatic bonds.",Cc1ccc(C[NH+]2CCC3C(C2)C(c2ccsc2)CN3C(=O)c2ccc(F)cc2)cc1 FunctionalGroup,"Please generate a molecule consisting 1 amide group, and 1 halo group.",CC(Cl)C(=O)N1CC2CCC1CC2 AddComponent,Please add a hydroxyl to the molecule CNCC[NH2+]Cc1ccc(C)nc1C.,CNCC[NH2+]Cc1ccc(CO)nc1C -SubComponent,Please substitute a Brc1ccccc1OCCNc1ccccc1 in the molecule halo with a nitro.,ONc1ccccc1OCCNc1ccccc1 +SubComponent,Please substitute a halo in the molecule Brc1ccccc1OCCNc1ccccc1 with a nitro.,ONc1ccccc1OCCNc1ccccc1 DelComponent,Please remove a benzene ring from the molecule CCOC(=O)C1CC[NH+](Cc2ccc(C)cc2)C1.,CCOC(=O)C1CC[NH+](CC)C1 LogP,Optimize the molecule CC[NH+](CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O to have a higher LogP value.,CC[NH+](CC)Cc1cc(C(=O)c2csc([SH](=O)=O)c2)ccc1O MR,Modify the molecule CC(=O)C(=Cc1ccccc1Br)Cc1c[nH]c2ccc(Br)cc12 to decrease its MR value.,CC(=O)C(=Cc1ccccc1)Cc1c[nH]c2ccc(Br)cc12 @@ -9750,8 +9750,8 @@ AtomNum,"There is a molecule with 33 carbon atoms, 10 oxygen atoms, 4 nitrogen a BondNum,"Please generate a molecule consisting 15 single bonds, 1 double bond, 9 rotatable bonds, and 17 aromatic bonds.",CC(Sc1nnc(SCc2ccc(C(C)C)cc2)s1)C(=O)Nc1ccc(N(C)C)cc1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 ketone group, 4 halo groups, and 1 sulfide group.",CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc(F)c(C(=O)C(=C[NH+](C)C)C(=O)[O-])c2)cn1 AddComponent,Add a hydroxyl to the molecule CCNC(=NCC[NH+]1CCCN(C)CC1)NC1CCC(C(C)C)CC1.,CC(C)C1CCC(NC(=NCC[NH+]2CCCN(C)CC2)NCCO)CC1 -SubComponent,Modify the molecule nitro by substituting a O=C(CCc1ccc([N+](=O)[O-])cc1)NN1CCOC1=O with a thiol.,O=[SH]c1ccc(CCC(=O)NN2CCOC2=O)cc1 -DelComponent,Modify the molecule amide by removing a C[NH+](C)CCCNC(=O)CCc1ccc(-c2ccccc2Br)o1.,C[NH+](C)CCCCc1ccc(-c2ccccc2Br)o1 +SubComponent,Modify the molecule O=C(CCc1ccc([N+](=O)[O-])cc1)NN1CCOC1=O by substituting a nitro with a thiol.,O=[SH]c1ccc(CCC(=O)NN2CCOC2=O)cc1 +DelComponent,Modify the molecule C[NH+](C)CCCNC(=O)CCc1ccc(-c2ccccc2Br)o1 by removing a amide.,C[NH+](C)CCCCc1ccc(-c2ccccc2Br)o1 LogP,Please optimize the molecule CC(C=CCCc1ccccc1)c1ccc(Cl)cc1 to have a lower LogP value.,CC(Cl)C=CCCc1ccccc1 MR,Modify the molecule CC(=CC=O)CCCCC(C)C to have a lower MR value.,CCCCCCC(C)C QED,Modify the molecule Cc1c(-c2cn3nc(Cl)cc(N)c3[nH+]2)cnn1-c1ccccc1 to decrease its QED value.,Cc1c(-c2cn3nc(Cl)c(-c4ccccc4)c(N)c3[nH+]2)cnn1-c1ccccc1 @@ -9760,7 +9760,7 @@ BondNum,"There is a molecule consisting of 12 single bonds, 4 rotatable bonds, a FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 halo group.",CCC([NH2+]C)c1cc(OC)c(Br)cc1OC AddComponent,Modify the molecule Cc1cc(CC(NN)c2ccc(Br)c(C)c2)n(C)n1 by adding a hydroxyl.,Cc1cc(CC(NN)c2cc(C)c(Br)cc2O)n(C)n1 SubComponent,Substitute a hydroxyl in the molecule CCC(C)(C)C(=O)NCCSCCCO with a aldehyde.,CC(=O)CCCSCCNC(=O)C(C)(C)CC -DelComponent,Modify the molecule halo by removing a C[NH2+]CC(CCCCOC)Cc1cccc(Br)c1.,C[NH2+]CC(CCCCOC)Cc1ccccc1 +DelComponent,Modify the molecule C[NH2+]CC(CCCCOC)Cc1cccc(Br)c1 by removing a halo.,C[NH2+]CC(CCCCOC)Cc1ccccc1 LogP,Modify the molecule C=CC[NH+]1CC(=O)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5cnc6ccccc6c5)cn(C)c34)CC2N1C(=O)NCc1ccccc1 to increase its LogP value.,C=CC[NH+]1CC(=O)N2C(Cc3ccccc3)C(=O)N(Cc3cccc4c(-c5cnc6ccccc6c5)cn(C)c34)CC2N1C(=O)NCc1ccccc1 MR,Modify the molecule O=C(C1CSC[NH2+]1)N(Cc1ccc(F)cc1)C1CC1 to decrease its MR value.,Fc1ccc(CC2(C3[NH2+]CS3)CC2)cc1 QED,Modify the molecule C=C1CC(O)C=CCC(CC=CC2CC(C)=CCO2)OC(=O)C=CCC2C=CCC(CC(C)C1)O2 to decrease its QED value.,C=C1CC(O)C=CCC(CC=CC2CC(C)=CCO2)OC(=O)C=C(C(=O)O)CC2C=CCC(CC(C)C1)O2 @@ -9768,7 +9768,7 @@ AtomNum,"The molecule is composed of 20 carbon atoms, 1 oxygen atom, 4 nitrogen BondNum,"Please generate a molecule consisting 20 single bonds, 3 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",CC(C)C(=O)Nc1nccnc1C(=O)NC1CCN(C(=O)NC(C)(C)C)CC1 FunctionalGroup,"The molecule consists of 1 amide group, 3 halo groups, and 1 sulfide group.",O=C(c1cc(-c2ccco2)on1)N(Cc1ccccn1)c1nc2c(C(F)(F)F)cccc2s1 AddComponent,Modify the molecule COC(=O)c1c[nH]n2c([O-])c(-c3ccc(C#N)cc3Cl)c(=O)nc12 by adding a amine.,COC(=O)c1c[nH]n2c([O-])c(-c3c(N)cc(C#N)cc3Cl)c(=O)nc12 -SubComponent,Modify the molecule halo by substituting a O=C([O-])c1ccc(COc2cc(Br)cc(F)c2F)c(Cl)c1 with a nitro.,ONc1cc(F)c(F)c(OCc2ccc(C(=O)[O-])cc2Cl)c1 +SubComponent,Modify the molecule O=C([O-])c1ccc(COc2cc(Br)cc(F)c2F)c(Cl)c1 by substituting a halo with a nitro.,ONc1cc(F)c(F)c(OCc2ccc(C(=O)[O-])cc2Cl)c1 DelComponent,Remove a hydroxyl from the molecule CCNC(NC1CCN(c2ccccc2)CC1)=[NH+]CC(O)c1ccc(F)cc1.,CCNC(NC1CCN(c2ccccc2)CC1)=[NH+]CCc1ccc(F)cc1 LogP,Modify the molecule BrCc1cc(OC2CCCCO2)cc(OC2CCCCO2)c1 to have a lower LogP value.,O=C(O)C1CCCOC1Oc1cc(CBr)cc(OC2CCCCO2)c1 MR,Optimize the molecule CON=Cc1ccc(OC)c(OCCC2CCN(c3ccc(Cl)nn3)CC2)c1 to have a lower MR value.,CON=Cc1ccc(OC)c(OCCC2CCN(c3ccc(O)nn3)CC2)c1 @@ -9777,7 +9777,7 @@ AtomNum,"There is a molecule consisting of 30 carbon atoms, 4 oxygen atoms, 4 ni BondNum,"The molecule has 30 single bonds, 2 double bonds, and 26 rotatable bonds.",CCCCCCCCCCCCCOC(=O)CC(=O)OCCCCCCCCCCCCC FunctionalGroup,"The molecule consists of 1 halo group, and 1 sulfone group.",O=S(=O)(Cl)c1ccc2nc(C3CCC3)[nH]c2c1 AddComponent,Modify the molecule C=CCNc1nnc(SCC(=O)N2CCC(C)Sc3ccccc32)s1 by adding a benzene ring.,C=C(CNc1nnc(SCC(=O)N2CCC(C)Sc3ccccc32)s1)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)c3ccc(Br)cc3)o2)CC1 with a nitro.,Cc1ccc(NO)cc1N1CCN(C(=O)c2ccc(CS(=O)c3ccc(Br)cc3)o2)CC1 +SubComponent,Modify the molecule Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)c3ccc(Br)cc3)o2)CC1 by substituting a halo with a nitro.,Cc1ccc(NO)cc1N1CCN(C(=O)c2ccc(CS(=O)c3ccc(Br)cc3)o2)CC1 DelComponent,Remove a halo from the molecule CNc1nc(N2CCC([NH3+])CC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1.,CNc1nc(N2CCC([NH3+])CC2)c2sc(-c3ccc(C(F)F)cc3)cc2n1 LogP,Please modify the molecule CC(c1ccccc1O)N(C)C(=O)CCC1CCCC[NH2+]1 to increase its LogP value.,CC(c1ccccc1I)N(C)C(=O)CCC1CCCC[NH2+]1 MR,Modify the molecule O=C(NCc1ccccc1N1CCCC1=O)c1ccccc1Cl to have a lower MR value.,O=C(NCc1ccccc1N1CCCC1=O)c1ccccc1 @@ -9787,7 +9787,7 @@ BondNum,"Please generate a molecule composed of 13 single bonds, 3 double bonds, FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, and 2 amide groups.",CC(C)c1ccc(C(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1 AddComponent,Please add a hydroxyl to the molecule Cc1ccc(F)c(C(=O)N2CCCC2c2nc(N(C)C)no2)c1.,Cc1ccc(F)c(C(=O)N2CCCC2(O)c2nc(N(C)C)no2)c1 SubComponent,Modify the molecule CCCCC(C(=O)[O-])C(O)c1cncn1C by substituting a hydroxyl with a halo.,CCCCC(C(=O)[O-])C(Cl)c1cncn1C -DelComponent,Remove a CC1CC(C)C(C)N(S(=O)(=O)c2ccc(CO)cc2)C1 from the molecule hydroxyl.,Cc1ccc(S(=O)(=O)N2CC(C)CC(C)C2C)cc1 +DelComponent,Remove a hydroxyl from the molecule CC1CC(C)C(C)N(S(=O)(=O)c2ccc(CO)cc2)C1.,Cc1ccc(S(=O)(=O)N2CC(C)CC(C)C2C)cc1 LogP,Optimize the molecule CCCCCCOCC(O)C[NH2+]CC1(C)CCC1 to have a lower LogP value.,CCCCCCOCC(O)C[NH2+]CC1(C)CCC1CC=O MR,Modify the molecule CC(O)(C[NH2+]CC1CCOC1)C1CCCC1 to have a lower MR value.,CC(C[NH2+]CC1CCOC1)C1CCCC1 QED,Please optimize the molecule [NH3+]C1CCCC(C(=O)NCCNC(=O)c2cccnc2)C1 to have a lower QED value.,[NH3+]C1CCCC(C(=O)NCCNC(=O)c2cnccc2C(=O)O)C1 @@ -9795,8 +9795,8 @@ AtomNum,"Please generate a molecule with 13 carbon atoms, 3 nitrogen atoms, and BondNum,"Please generate a molecule composed of 8 single bonds, 5 rotatable bonds, and 11 aromatic bonds.",COc1cc(CO)cc(Cl)c1OCc1cncs1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 3 amine groups.",CCc1ccccc1CNC(NCc1ccn[nH]1)=[NH+]C AddComponent,Add a benzene ring to the molecule CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCOCC1.,CC(C)(C)CCN1C(=O)C(CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)SC1c1ccccc1N1CCOC(c2ccccc2)C1 -SubComponent,Substitute a CC(C)(CNC(=O)CCc1ccccc1Cl)C(N)=O in the molecule halo with a hydroxyl.,CC(C)(CNC(=O)CCc1ccccc1O)C(N)=O -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(NC(=O)C(CCCC[NH3+])NC(=O)c2cc(NC(=O)C(CCCC[NH3+])NC(=O)c3cc(NC(=O)C(CCCC[NH3+])NC(=O)c4cc(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])Cc5ccccc5)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.,COc1ccc(NC(=O)C(CCCC[NH3+])NC(=O)c2cc(NC(=O)C(CCCC[NH3+])NC(=O)c3cc(NC(=O)C(CCCC[NH3+])NC(=O)c4cc(NC(=O)C(CCCC[NH3+])NC(=O)C(C)[NH3+])ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CC(C)(CNC(=O)CCc1ccccc1O)C(N)=O +DelComponent,Modify the molecule COc1ccc(NC(=O)C(CCCC[NH3+])NC(=O)c2cc(NC(=O)C(CCCC[NH3+])NC(=O)c3cc(NC(=O)C(CCCC[NH3+])NC(=O)c4cc(NC(=O)C(CCCC[NH3+])NC(=O)C([NH3+])Cc5ccccc5)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O by removing a benzene ring.,COc1ccc(NC(=O)C(CCCC[NH3+])NC(=O)c2cc(NC(=O)C(CCCC[NH3+])NC(=O)c3cc(NC(=O)C(CCCC[NH3+])NC(=O)c4cc(NC(=O)C(CCCC[NH3+])NC(=O)C(C)[NH3+])ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O LogP,Please optimize the molecule CCC[NH2+]CC1CC[NH+](C)C1c1ncc(Br)cc1Br to have a lower LogP value.,CCC[NH2+]CC1CC[NH+](C)C1c1ncc(S)cc1Br MR,Optimize the molecule CN(c1ccccc1)c1nc2cc(-c3nn[n-]n3)ccc2n2cccc12 to have a lower MR value.,CNc1nc2cc(-c3nn[n-]n3)ccc2n2cccc12 QED,Modify the molecule CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3csc(CCOC=O)c3C)CSC12)c1csc(N)n1 to increase its QED value.,CON=C(C(=O)NC1SCC(C[n+]2csc(CCOC=O)c2C)=C1C(=O)O)c1csc(N)n1 @@ -9804,7 +9804,7 @@ AtomNum,"The molecule is composed of 21 carbon atoms, 3 oxygen atoms, 4 nitrogen BondNum,"Please generate a molecule consisting 15 single bonds, 2 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",O=C(NC1CCN(C(=O)c2ccccn2)C1)C1Cc2cc(Cl)ccc2O1 FunctionalGroup,There is a molecule composed of and 2 benzene ring groups.,CCOC(C)OCCOc1ccc(C=CC=Cc2ccc(OC(C)(C)C)cc2)cc1 AddComponent,Please add a benzene ring to the molecule CCSCCOc1cccc(C[NH2+]CCOC)c1.,COCC[NH2+]Cc1cccc(OCCSCCc2ccccc2)c1 -SubComponent,Modify the molecule hydroxyl by substituting a Cn1nc(C[NH2+]C(C)(C)CCO)c2ccccc21 with a aldehyde.,CC(=O)CCC(C)(C)[NH2+]Cc1nn(C)c2ccccc12 +SubComponent,Modify the molecule Cn1nc(C[NH2+]C(C)(C)CCO)c2ccccc21 by substituting a hydroxyl with a aldehyde.,CC(=O)CCC(C)(C)[NH2+]Cc1nn(C)c2ccccc12 DelComponent,Please remove a benzene ring from the molecule NNc1ccc(C(=O)N2CCCS(=O)(=O)CC2)cc1.,NNC(=O)N1CCCS(=O)(=O)CC1 LogP,Modify the molecule O=C1C(=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)SC(=S)N1c1ccccc1Cl to increase its LogP value.,O=[N+]([O-])c1cc(C(SC=S)c2ccccc2Cl)ccc1Sc1ccc(Cl)cc1 MR,Optimize the molecule C[NH+]=C(N)C=CN(C=O)C1OC(COP(NC(C)C(=O)OC)Oc2ccccc2)CC1(C)C to have a higher MR value.,C[NH+]=C(N)C=CN(C=O)C1OC(COP(NC(C)C(=O)OC)Oc2ccccc2O)CC1(C)C @@ -9814,7 +9814,7 @@ BondNum,"The molecule is composed of 19 single bonds, and 7 rotatable bonds.",CC FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amide group, 1 halo group, and 1 sulfide group.",CC(C(=O)NN=Cc1ccccc1F)n1cnc2sc3c(c2c1=O)CCCC3 AddComponent,Add a hydroxyl to the molecule Nc1nc2c(F)cccc2n1CC1C[NH+]2CCCC2CO1.,Nc1nc2c(F)cccc2n1CC1C[NH+]2CCCC2(O)CO1 SubComponent,Please substitute a halo in the molecule COC(=O)c1cc(C(C)C)sc1NC(=O)Cc1c(Cl)cccc1Cl with a carboxyl.,COC(=O)c1cc(C(C)C)sc1NC(=O)Cc1c(Cl)cccc1C(=O)[OH] -DelComponent,Modify the molecule amine by removing a CCCNC(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C.,CCCNC(=O)COC(=O)c1cc(S(=O)(=O)Cc2ccccc2)ccc1C +DelComponent,Modify the molecule CCCNC(=O)COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1C by removing a amine.,CCCNC(=O)COC(=O)c1cc(S(=O)(=O)Cc2ccccc2)ccc1C LogP,Optimize the molecule CC1CCN(c2ccc(NC(=O)COC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1 to have a higher LogP value.,CC1CCN(c2ccc(OC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1 MR,Modify the molecule O=C1C(=CNc2c(-c3ccc(O)cc3)cccc2-c2ccc(O)cc2)C(=O)C(=CNc2c(-c3ccc(O)cc3)cccc2-c2ccc(O)cc2)C(=O)C1=CNc1c(-c2ccc(O)cc2)cccc1-c1ccc(O)cc1 to decrease its MR value.,O=C1C(=CNc2c(-c3ccc(O)cc3)cccc2-c2ccc(O)cc2)C(=O)C(=Cc2c(-c3ccc(O)cc3)cccc2-c2ccc(O)cc2)C(=O)C1=CNc1c(-c2ccc(O)cc2)cccc1-c1ccc(O)cc1 QED,Please modify the molecule COc1c(I)cc(NC(=O)OCCCl)cc1C(C)(C)C to decrease its QED value.,COc1c(NO)cc(NC(=O)OCCCl)cc1C(C)(C)C @@ -9822,7 +9822,7 @@ AtomNum,"There is a molecule with 12 carbon atoms, 3 oxygen atoms, and 3 nitroge BondNum,"The molecule contains 20 single bonds, 2 double bonds, 2 rotatable bonds, and 5 aromatic bonds.",CC(=O)N(C)C1COC2CCN(C(=O)c3cnc[nH]3)CC2CC1(C)O FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 halo group, and 1 sulfide group.",CC(C)CCC(Cl)Cc1nc(-c2ccccc2)cs1 AddComponent,Please add a amine to the molecule CCCCC(C=O)CC(=O)[O-].,CC(N)CCC(C=O)CC(=O)[O-] -SubComponent,Modify the molecule hydroxyl by substituting a CC(=O)OC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O)CC(C(C)C(CC=C(C)C(=O)[O-])OC(C)=O)C1(C)CC2 with a nitro.,CC(=O)OC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(NO)CC(C(C)C(CC=C(C)C(=O)[O-])OC(C)=O)C1(C)CC2 +SubComponent,Modify the molecule CC(=O)OC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(O)CC(C(C)C(CC=C(C)C(=O)[O-])OC(C)=O)C1(C)CC2 by substituting a hydroxyl with a nitro.,CC(=O)OC1CC2C(C)(CCC(OC(C)=O)C2(C)C)C2=C1C1(C)C(NO)CC(C(C)C(CC=C(C)C(=O)[O-])OC(C)=O)C1(C)CC2 DelComponent,Remove a halo from the molecule COc1ccccc1-c1cnn2c(Cl)c3c(nc12)CCCC3.,COc1ccccc1-c1cnn2cc3c(nc12)CCCC3 LogP,Modify the molecule CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3cc(OC)c(OC)cc32)cc1 to decrease its LogP value.,CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3cc(OC)c(OCN)cc32)cc1 MR,Modify the molecule Fc1cc(Cl)ccc1C[NH2+]CC1CCC(Cl)C1 to have a higher MR value.,Oc1cc(C[NH2+]CC2CCC(Cl)C2)c(F)cc1Cl @@ -9831,8 +9831,8 @@ AtomNum,"There is a molecule consisting of 22 carbon atoms, 2 oxygen atoms, and BondNum,"There is a molecule composed of 12 single bonds, 3 rotatable bonds, and 5 aromatic bonds.",Cc1c(C2(CC(C)C)CCCC2)noc1N FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amide group, 1 nitro group, and 1 sulfide group.",Cc1cc(-c2ccc(C=C3SC(=O)N(CCOc4cccc5ccccc45)C3=O)o2)cc([N+](=O)[O-])c1C AddComponent,Modify the molecule CCCOC(=O)Oc1ccc(CC([NH3+])C(=O)OC(C)C(C)OC(=O)CC(C)(C)C)cc1OC(=O)OCCC by adding a carboxyl.,CCCOC(=O)Oc1ccc(CC([NH3+])C(=O)OC(C)C(C)OC(=O)CC(C)(C)C)cc1OC(=O)OCC(C)C(=O)O -SubComponent,Substitute a CNC(CCO)CS(=O)c1cccc(F)c1 in the molecule halo with a thiol.,CNC(CCO)CS(=O)c1cccc(S)c1 -DelComponent,Modify the molecule benzene ring by removing a CCC[NH2+]C(COC)c1cccc(CC(C)C)c1.,CCC[NH2+]C(COC)CC(C)C +SubComponent,Substitute a halo in the molecule with a thiol.,CNC(CCO)CS(=O)c1cccc(S)c1 +DelComponent,Modify the molecule CCC[NH2+]C(COC)c1cccc(CC(C)C)c1 by removing a benzene ring.,CCC[NH2+]C(COC)CC(C)C LogP,Please modify the molecule N#CCC(=O)N1CC(n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1 to decrease its LogP value.,N#CCC(=O)N1CC(n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3O)n2)C1 MR,Modify the molecule CCc1c(C(=O)NCC2([NH+](C)C)CCOCC2)[nH]c2ccccc12 to have a lower MR value.,CCc1(CC2([NH+](C)C)CCOCC2)c2ccccc2[nH]-1 QED,Optimize the molecule CC1(C)C(C(=O)[O-])C1C(=O)NCC(=O)Nc1ccc(Br)cc1 to have a lower QED value.,CC1(C)C(C(=O)[O-])C1C(=O)NCC(=O)Nc1ccc(NO)cc1 @@ -9841,7 +9841,7 @@ BondNum,"The molecule is composed of 15 single bonds, 3 rotatable bonds, and 6 a FunctionalGroup,"The molecule is composed of 2 benzene ring groups, and 1 amide group.",COCCNC(=O)C(=Cc1ccc(OC)c(OCc2ccccc2)c1)c1nc2ccccc2[nH]1 AddComponent,Add a benzene ring to the molecule CC(C)c1cc(C(=O)N2CC(C[NH3+])CC2C)nn1C.,CC(C)c1cc(C(=O)N2CC(C[NH3+])CC2C)nn1Cc1ccccc1 SubComponent,Substitute a halo in the molecule Fc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)cs2)s1 with a hydroxyl.,Oc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)cs2)s1 -DelComponent,Modify the molecule nitrile by removing a Cc1ccnc(N2CCC(C)C(C[NH3+])C2)c1C#N.,Cc1ccnc(N2CCC(C)C(C[NH3+])C2)c1 +DelComponent,Modify the molecule Cc1ccnc(N2CCC(C)C(C[NH3+])C2)c1C#N by removing a nitrile.,Cc1ccnc(N2CCC(C)C(C[NH3+])C2)c1 LogP,Please optimize the molecule [NH3+]Cc1ccc(C(=O)N2CCSc3ccccc32)o1 to have a lower LogP value.,[NH3+]Cc1ccc(C(=O)N2CCSc3ccc(O)cc32)o1 MR,Optimize the molecule Cc1nc(NCCc2cccc(Cl)c2)cc(Nc2ccccc2C)n1 to have a lower MR value.,CNc1cc(NCCc2cccc(Cl)c2)nc(C)n1 QED,Optimize the molecule CCC[NH2+]C(CCC(C)C)c1cc(C)c(OC)cc1C to have a lower QED value.,CCC[NH2+]C(CCC(C)C)c1cc(C)c(OCO)cc1C @@ -9850,7 +9850,7 @@ BondNum,"Please generate a molecule composed of 9 single bonds, 1 double bond, 3 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 ketone group, 1 amide group, and 6 halo groups.",CC1(C(=O)[O-])CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cc(F)cc3Cl)CC3CCCC3)c2C(F)(F)F)CC1 AddComponent,Add a benzene ring to the molecule CN1CC2(CCN(C(=O)CCCc3ccc(Cl)cc3)CC2)OC1=O.,CN1CC2(CCN(C(=O)CCCc3ccc(Cl)c(-c4ccccc4)c3)CC2)OC1=O SubComponent,Substitute a halo in the molecule CN1CC[NH+](Cc2ccc(N)cc2F)CC1=O with a thiol.,CN1CC[NH+](Cc2ccc(N)cc2S)CC1=O -DelComponent,Please remove a Cc1c(Cl)nnc(NCCc2cccnc2)c1C from the molecule amine.,Cc1c(Cl)nnc(CCc2cccnc2)c1C +DelComponent,Please remove a amine from the molecule Cc1c(Cl)nnc(NCCc2cccnc2)c1C.,Cc1c(Cl)nnc(CCc2cccnc2)c1C LogP,Please modify the molecule O=c1ccnc2[nH]c(-c3ccccc3)c(-c3cc(Cl)c4ncccc4c3)c(CC3CC3)c1-2 to decrease its LogP value.,O=c1ccnc2[nH]c(-c3ccccc3)c(-c3ccc4ncccc4c3)c(CC3CC3)c1-2 MR,Optimize the molecule Cc1ccc(Oc2ccc(C(F)(F)F)c(F)c2)cc1 to have a higher MR value.,Cc1ccc(Oc2ccc(C(F)(F)C(=O)[OH])c(F)c2)cc1 QED,Please optimize the molecule COCC1=CCN(C(=O)COc2ccccc2C#N)CC1 to have a lower QED value.,COCC1=CCN(C(=O)COc2ccccc2NO)CC1 @@ -9903,7 +9903,7 @@ AtomNum,"There is a molecule composed of 14 carbon atoms, 1 oxygen atom, 2 nitro BondNum,"The molecule contains 20 single bonds, 1 double bond, 8 rotatable bonds, and 6 aromatic bonds.",CC(=O)NC(C)CCC1OCC(Oc2ncc(OC(C)C)cc2Cl)CO1 FunctionalGroup,Please generate a molecule consisting and 1 amine group.,CCNC(C)(C)C[NH2+]C1(C)CCC1 AddComponent,Add a amine to the molecule [NH3+]C1CCCN(C(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)C1.,Nc1cc(Sc2ccc([N+](=O)[O-])cc2C(=O)N2CCCC([NH3+])C2)ccc1Cl -SubComponent,Modify the molecule halo by substituting a CC(C)c1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2C(C)C)cs1 with a nitrile.,CC(C)c1cc(-c2nnc(SCC(=O)Nc3ccc(C#N)cn3)n2C(C)C)cs1 +SubComponent,Modify the molecule CC(C)c1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cn3)n2C(C)C)cs1 by substituting a halo with a nitrile.,CC(C)c1cc(-c2nnc(SCC(=O)Nc3ccc(C#N)cn3)n2C(C)C)cs1 DelComponent,Remove a amine from the molecule CCNc1nc(C2CCCCCC2)nc2sccc12.,CCc1nc(C2CCCCCC2)nc2sccc12 LogP,Optimize the molecule C[NH+](C)C(CNC(=O)N1CCCC(CO)C1)c1ccccc1 to have a lower LogP value.,C[NH+](C)C(CNC(=O)N1CCCC(CNO)C1)c1ccccc1 MR,Please modify the molecule OC(c1ccc(Cl)c2cccnc12)C1CCC[NH2+]1 to increase its MR value.,ONC(c1ccc(Cl)c2cccnc12)C1CCC[NH2+]1 @@ -9913,7 +9913,7 @@ BondNum,"Please generate a molecule consisting 20 single bonds, 4 double bonds, FunctionalGroup,Please generate a molecule composed of and 1 halo group.,[NH3+]Cc1cnn(-c2nccc(Cl)n2)c1 AddComponent,Add a carboxyl to the molecule Cc1c(N)cccc1S(=O)(=O)NCC(=O)N1CCCC1.,Cc1c(N)cccc1S(=O)(=O)NCC(=O)N1CCCC1C(=O)O SubComponent,Please substitute a halo in the molecule CCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccnn1C with a nitrile.,CCOc1c(C#N)cc(Br)cc1C[NH2+]Cc1ccnn1C -DelComponent,Remove a O=C(Cc1cn(-c2ccc(N3CCCC3CO)nn2)c2ccccc12)Nc1ccc2c(c1)OCO2 from the molecule amide.,OCC1CCCN1c1ccc(-n2cc(-c3ccc4c(c3)OCO4)c3ccccc32)nn1 +DelComponent,Remove a amide from the molecule O=C(Cc1cn(-c2ccc(N3CCCC3CO)nn2)c2ccccc12)Nc1ccc2c(c1)OCO2.,OCC1CCCN1c1ccc(-n2cc(-c3ccc4c(c3)OCO4)c3ccccc32)nn1 LogP,Modify the molecule Cc1ccc(C)c(CCC(=O)c2cc3cc(F)ccc3[nH]2)c1 to have a lower LogP value.,Cc1ccc(C)c(CCC(=O)c2[nH]c3ccc(F)cc3c2O)c1 MR,Please modify the molecule CCCNC(=O)c1cc(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cccc(C(=O)NC)c3C)CC2)ccc1Cl to decrease its MR value.,CCCNC(=O)c1cc(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cccc(C(=O)NC)c3C)CC2)ccc1C#N QED,Optimize the molecule CC(=O)OCC1OC(OC2C=C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(c3ccc([N+](=O)[O-])o3)O2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O to have a higher QED value.,CC(=O)OCC1OC(OC2C=C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C(c3ccc([SH]=O)o3)O2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O @@ -9921,7 +9921,7 @@ AtomNum,"There is a molecule composed of 23 carbon atoms, 5 oxygen atoms, and 5 BondNum,"Please generate a molecule composed of 7 single bonds, 1 double bond, 1 rotatable bond, and 15 aromatic bonds.",O=C([O-])c1cc2ccc3cc4c(cc3c2o1)CCCC4 FunctionalGroup,"The molecule has 1 hydroxyl group, and 1 amine group.",NC(=S)c1ccc(N2CCC(O)CC2)c2ccccc12 AddComponent,Modify the molecule Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cccc(Br)c1 by adding a benzene ring.,Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cccc(Br)c1-c1ccccc1 -SubComponent,Modify the molecule halo by substituting a Nc1ccc(OCc2ccc(Br)cc2)nc1N with a thiol.,Nc1ccc(OCc2ccc(S)cc2)nc1N +SubComponent,Modify the molecule Nc1ccc(OCc2ccc(Br)cc2)nc1N by substituting a halo with a thiol.,Nc1ccc(OCc2ccc(S)cc2)nc1N DelComponent,Remove a benzene ring from the molecule c1ccc(Oc2cccc(-c3cc(CCCCN4CC[NH+](C(c5ccccc5)c5ccccc5)CC4)on3)c2)cc1.,c1ccc(C[NH+]2CCN(CCCCc3cc(-c4cccc(Oc5ccccc5)c4)no3)CC2)cc1 LogP,Please modify the molecule CN(C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(OC(=O)[O-])cn3C2CC2)CC1 to decrease its LogP value.,CN(C)C(=O)N1CCN(c2cc3c(cc2C(=O)[OH])c(=O)c(OC(=O)[O-])cn3C2CC2)CC1 MR,Please modify the molecule Cc1cc(C(F)(F)F)nc(CCNS(=O)(=O)c2ccc(F)c(Cl)c2)n1 to increase its MR value.,Cc1cc(C(F)(F)NO)nc(CCNS(=O)(=O)c2ccc(F)c(Cl)c2)n1 @@ -9948,8 +9948,8 @@ AtomNum,"There is a molecule consisting of 17 carbon atoms, 2 oxygen atoms, 2 ni BondNum,"Please generate a molecule consisting 29 single bonds, 4 double bonds, 24 rotatable bonds, and 6 aromatic bonds.",CCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCC(C)S(=O)(=O)[O-] FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 hydroxyl group, and 1 sulfone group.",C=CCC1(C(O)c2ccccc2)CCN(C)C1=NS(=O)(=O)c1ccc(C)cc1 AddComponent,Add a carboxyl to the molecule COc1ccc(NC(N)=[NH+]CC2CC[NH+](CCC(C)C)CC2)cc1Cl.,CC(C)CC[NH+]1CCC(C[NH+]=C(N)Nc2ccc(OCC(=O)O)c(Cl)c2)CC1 -SubComponent,Substitute a Cc1cc(-c2ccc(Cl)nc2)c(C[NH+]2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1C(F)(F)F in the molecule halo with a thiol.,Cc1cc(-c2ccc(S)nc2)c(C[NH+]2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1C(F)(F)F -DelComponent,Modify the molecule halo by removing a CCOc1cc(NC(=O)COc2ccc(Cl)cc2)c(OCC)cc1N.,CCOc1cc(NC(=O)COc2ccccc2)c(OCC)cc1N +SubComponent,Substitute a halo in the molecule with a thiol.,Cc1cc(-c2ccc(S)nc2)c(C[NH+]2CCC3(CC2)CN(c2ccccc2)C(=O)O3)cc1C(F)(F)F +DelComponent,Modify the molecule CCOc1cc(NC(=O)COc2ccc(Cl)cc2)c(OCC)cc1N by removing a halo.,CCOc1cc(NC(=O)COc2ccccc2)c(OCC)cc1N LogP,Modify the molecule CCC=CC=CC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCC=CCC=CCCCCC to decrease its LogP value.,CCC=CC=CC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC(=CCC=CCC=CCCCCC)C(=O)O MR,Please modify the molecule CC1CCC([NH2+]CC(O)COc2cccc(C#N)c2)C1 to decrease its MR value.,CC1CCC([NH2+]CC(O)COc2ccccc2)C1 QED,Modify the molecule O=C(Cc1cccc(F)c1F)NCCCC[NH+]1CCCC1CO to have a lower QED value.,O=C(Cc1cccc(O)c1F)NCCCC[NH+]1CCCC1CO @@ -9966,8 +9966,8 @@ AtomNum,"There is a molecule with 20 carbon atoms, 2 oxygen atoms, 4 nitrogen at BondNum,"There is a molecule composed of 8 single bonds, 1 double bond, 4 rotatable bonds, and 20 aromatic bonds.",CNc1nc2sc(-c3ccc(CNC(C)=O)cc3)nc2c2c1ncn2C FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 halo group.",[NH3+]C(c1ccccc1Cl)C1CCC[NH2+]C1 AddComponent,Add a benzene ring to the molecule Clc1ccc(-c2cn(Cc3ccccc3)c3c2CCC[NH2+]C3)cc1.,Clc1ccc(-c2cn(Cc3ccccc3-c3ccccc3)c3c2CCC[NH2+]C3)cc1 -SubComponent,Substitute a COC(CC=CBr)CS(=O)(=O)c1nc2ccccc2s1 in the molecule halo with a aldehyde.,CC(=O)C=CCC(CS(=O)(=O)c1nc2ccccc2s1)OC -DelComponent,Please remove a CCC(=O)C(NC(=O)CCC1CC(=O)NC1=O)C(C)(C)C from the molecule amide.,CCC(=O)C(NC(=O)CCCC=O)C(C)(C)C +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)C=CCC(CS(=O)(=O)c1nc2ccccc2s1)OC +DelComponent,Please remove a amide from the molecule CCC(=O)C(NC(=O)CCC1CC(=O)NC1=O)C(C)(C)C.,CCC(=O)C(NC(=O)CCCC=O)C(C)(C)C LogP,Please optimize the molecule Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cccc(Br)c2)CC1 to have a lower LogP value.,Cc1cc(C(=O)Nc2ccc(C(=O)[OH])cc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cccc(Br)c2)CC1 MR,Please modify the molecule CC(=O)NC(CCO)C(=O)[O-] to decrease its MR value.,CCC(NC(C)=O)C(=O)[O-] QED,Please optimize the molecule CC(C)C(CN(C)C)[NH2+]Cc1ccc(O)cc1 to have a lower QED value.,CC(C)C(CN(C)C)[NH2+]CO @@ -9975,8 +9975,8 @@ AtomNum,"Please generate a molecule consisting 38 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule composed of 12 single bonds, 3 rotatable bonds, and 6 aromatic bonds.",CCOc1cc(N)cnc1N1CC[NH+](C)CC1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 ketone group, and 1 nitro group.",COc1ccc(OCCCCC(C)=O)c([N+](=O)[O-])c1 AddComponent,Modify the molecule CCCc1nn(C)c2c1nc(CCl)n2-c1cccc(F)c1 by adding a nitrile.,CCCc1nn(C)c2c1nc(CCl)n2-c1cc(F)cc(C#N)c1 -SubComponent,Please substitute a BrC1CC[NH+](Cc2ccncc2)CC1 in the molecule halo with a aldehyde.,CC(=O)C1CC[NH+](Cc2ccncc2)CC1 -DelComponent,Modify the molecule amide by removing a O=C([O-])C1CCC1C(=O)NCCCc1nc2ccccc2[nH]1.,O=C([O-])C1(CCCc2nc3ccccc3[nH]2)CC1 +SubComponent,Please substitute a halo in the molecule BrC1CC[NH+](Cc2ccncc2)CC1 with a aldehyde.,CC(=O)C1CC[NH+](Cc2ccncc2)CC1 +DelComponent,Modify the molecule O=C([O-])C1CCC1C(=O)NCCCc1nc2ccccc2[nH]1 by removing a amide.,O=C([O-])C1(CCCc2nc3ccccc3[nH]2)CC1 LogP,Modify the molecule CCCn1nccc1C(=O)N(C)Cc1cccc(-n2cccn2)c1 to have a lower LogP value.,CCCn1nccc1C(=O)N(C)Cn1cccn1 MR,Please modify the molecule CCC=C=CCOc1ccc(-c2c(OC)cc(-c3ccc(O)cc3)c(OC)c2O)cc1O to decrease its MR value.,CCC=C=CCOc1ccc(-c2c(OC)cc(-c3ccc(F)cc3)c(OC)c2O)cc1O QED,Please modify the molecule CSCCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C1CCCN1C(=O)C([NH3+])CC(C)C)C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(CO)C(=O)[O-] to decrease its QED value.,CSCCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C1CCCN1C(=O)C([NH3+])CC(C)C)C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(CNO)C(=O)[O-] @@ -9985,7 +9985,7 @@ BondNum,"There is a molecule with 12 single bonds, 4 double bonds, 3 rotatable b FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, 2 thioether groups, and 2 sulfide groups.",COc1cccc(CNC(=O)CSCc2csc(-c3ccco3)n2)c1 AddComponent,Modify the molecule COc1cc(OC)cc(N(C(=O)c2cnccn2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1 by adding a aldehyde.,COc1cc(OC)cc(N(C(=O)c2cncc(CC=O)n2)C(C(=O)NC2CCCCC2)c2ccc(O)cc2)c1 SubComponent,Modify the molecule O=C(C=Cc1c(Cl)cccc1Cl)NC1CS(=O)(=O)CC1N1CCCC1 by substituting a halo with a thiol.,O=C(C=Cc1c(S)cccc1Cl)NC1CS(=O)(=O)CC1N1CCCC1 -DelComponent,Remove a CCN(CC)C(=O)CN1CC[NH+](C(C)C(=O)N2CCCC2c2cccs2)CC1 from the molecule amide.,CCC(C)N1CC[NH+](C(C)C(=O)N2CCCC2c2cccs2)CC1 +DelComponent,Remove a amide from the molecule CCN(CC)C(=O)CN1CC[NH+](C(C)C(=O)N2CCCC2c2cccs2)CC1.,CCC(C)N1CC[NH+](C(C)C(=O)N2CCCC2c2cccs2)CC1 LogP,Modify the molecule CC[NH+](Cc1ccccc1)Cc1nc2ccc(F)cc2[nH]1 to have a lower LogP value.,CC[NH+](Cc1cccc(O)c1)Cc1nc2ccc(F)cc2[nH]1 MR,Modify the molecule CCc1cc(N)cc(C(C)CC)c1N to have a lower MR value.,CCC(C)C(C)NN QED,Please modify the molecule C[NH+](C)C1CCN(C(=O)CCc2ccc(-c3ccccc3F)o2)CC1 to decrease its QED value.,C[NH+](C)C1CCN(C(=O)CCc2ccc(-c3ccccc3C#N)o2)CC1 @@ -9994,7 +9994,7 @@ BondNum,"The molecule has 11 single bonds, 2 double bonds, 7 rotatable bonds, an FunctionalGroup,"The molecule consists of 1 benzene ring group, 2 amide groups, and 1 sulfide group.",CC(C)(C)OC(=O)N(CCCNC(=O)c1cccc(NC(=O)c2cccs2)c1)Cc1cccnc1 AddComponent,Modify the molecule CCCCCS(=O)CC(COC)NCC by adding a aldehyde.,CCCCC(CC=O)S(=O)CC(COC)NCC SubComponent,Please substitute a halo in the molecule Cc1cc(CN(C)C(=O)CC[NH3+])ccc1F with a hydroxyl.,Cc1cc(CN(C)C(=O)CC[NH3+])ccc1O -DelComponent,Please remove a Cc1cc(C(O)Cc2ccc3ccccc3n2)c(C)nn1 from the molecule hydroxyl.,Cc1cc(CCc2ccc3ccccc3n2)c(C)nn1 +DelComponent,Please remove a hydroxyl from the molecule Cc1cc(C(O)Cc2ccc3ccccc3n2)c(C)nn1.,Cc1cc(CCc2ccc3ccccc3n2)c(C)nn1 LogP,Modify the molecule O=C(CCCCCC(=O)NN=Cc1ccc(CN2CC(c3ccccc3)OC(=O)CCC=CCCC2=O)cc1)NO to increase its LogP value.,N#CNC(=O)CCCCCC(=O)NN=Cc1ccc(CN2CC(c3ccccc3)OC(=O)CCC=CCCC2=O)cc1 MR,Please modify the molecule CC(=O)NC(CC1CCCC1=O)C(=O)[O-] to increase its MR value.,O=C(CO)NC(CC1CCCC1=O)C(=O)[O-] QED,Optimize the molecule Cc1cc2occ(CC[NH2+]C(C)(C)C)c2c(C)c1Cl to have a lower QED value.,Cc1cc(C)c2c(CC[NH2+]C(C)(C)C)coc2c1 @@ -10021,7 +10021,7 @@ BondNum,"Please generate a molecule with 17 single bonds, 2 double bonds, and 5 FunctionalGroup,"Please generate a molecule with 1 hydroxyl group, and 1 ester group.",O=C([O-])C=CC1=CC(=O)OC1O AddComponent,Add a carboxyl to the molecule CCCN1CC(C(=O)N2CCN(C(=O)N(CC)CC)CC2)CC1=O.,CCN(CC)C(=O)N1CCN(C(=O)C2CC(=O)N(CCCC(=O)O)C2)CC1 SubComponent,Please substitute a nitrile in the molecule N#Cc1c(F)cccc1N1CCCC(=O)C1 with a nitro.,ONc1c(F)cccc1N1CCCC(=O)C1 -DelComponent,Please remove a COc1cc(O)c(C(C)=O)cc1OC from the molecule hydroxyl.,COc1ccc(C(C)=O)cc1OC +DelComponent,Please remove a hydroxyl from the molecule COc1cc(O)c(C(C)=O)cc1OC.,COc1ccc(C(C)=O)cc1OC LogP,Please modify the molecule Cn1c(CC(O)(C[NH3+])c2ccccc2)nc2ccccc21 to increase its LogP value.,Cn1c(CC(C[NH3+])c2ccccc2)nc2ccccc21 MR,Modify the molecule CCC(NC(=O)Nc1nc2c(s1)CCCC2)C(=O)[O-] to increase its MR value.,CCC(NC(=O)Nc1nc2c(s1)CC(C(=O)O)CC2)C(=O)[O-] QED,Please optimize the molecule CC(C)Cn1c(SCC(=O)Nc2ccccc2N2CCCC2=O)nnc1-c1ccco1 to have a higher QED value.,CC(C)Cn1c(SCC(=O)NN2CCCC2=O)nnc1-c1ccco1 @@ -10038,8 +10038,8 @@ AtomNum,"The molecule is composed of 23 carbon atoms, 3 oxygen atoms, 3 nitrogen BondNum,"The molecule consists of 5 single bonds, 1 rotatable bond, and 12 aromatic bonds.",Nc1ncc(F)c(-c2cc(F)cc(F)c2)n1 FunctionalGroup,There is a molecule consisting of and 1 amide group.,CC(C)NC(=O)C1CC=CC1 AddComponent,Please add a benzene ring to the molecule O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1cccc(Br)c1)c1ccco1.,O=C(C1=C(O)C(=O)N(CCc2ccccc2-c2ccccc2)C1c1cccc(Br)c1)c1ccco1 -SubComponent,Please substitute a CC(O)C(NC(=O)CNC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)[O-] in the molecule hydroxyl with a nitro.,CC(NO)C(NC(=O)CNC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)[O-] -DelComponent,Please remove a CCC[NH2+]C(Cc1cccc(Br)c1)c1ccc(Cl)cc1Br from the molecule halo.,CCC[NH2+]C(Cc1ccccc1)c1ccc(Cl)cc1Br +SubComponent,Please substitute a hydroxyl in the molecule CC(O)C(NC(=O)CNC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)[O-] with a nitro.,CC(NO)C(NC(=O)CNC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)NC(CS)C(=O)[O-] +DelComponent,Please remove a halo from the molecule CCC[NH2+]C(Cc1cccc(Br)c1)c1ccc(Cl)cc1Br.,CCC[NH2+]C(Cc1ccccc1)c1ccc(Cl)cc1Br LogP,Please modify the molecule CC(C)(C)B1OCC(=C2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)O1 to decrease its LogP value.,CC(C)(C)B1OCC(=C2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23CO)O1 MR,Modify the molecule CC(C)C1CCCCC1OC(=O)c1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1 to increase its MR value.,CC(C)C1CCCCC1OC(=O)c1ccc(NC(=O)NC(=O)c2ccccc2C(=O)[OH])cc1 QED,Optimize the molecule C=CCOc1ccccc1NC(=O)c1ccc(OCC(C)C)c(Br)c1 to have a higher QED value.,C=CCOc1ccccc1NC(=O)c1ccc(OCC(C)C)c(C(=O)[OH])c1 @@ -10048,7 +10048,7 @@ BondNum,"Please generate a molecule consisting 17 single bonds, 1 double bond, 1 FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 halo group.",CN(Cc1cccc(Br)c1)C(=O)N1CCCCCC1 AddComponent,Modify the molecule Cc1ccc(N(C)CC(C)C(=O)[O-])c(C#N)c1 by adding a benzene ring.,Cc1ccc(N(C)CC(Cc2ccccc2)C(=O)[O-])c(C#N)c1 SubComponent,Modify the molecule CCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1N=Cc1ccc(O)c(OC)c1 by substituting a hydroxyl with a nitrile.,CCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1N=Cc1ccc(C#N)c(OC)c1 -DelComponent,Modify the molecule benzene ring by removing a Cc1ccc(C(=CC(F)(F)F)OC(=O)c2ccc(OCc3ccccc3)cc2)cc1.,Cc1ccc(C(=CC(F)(F)F)OC(=O)OCc2ccccc2)cc1 +DelComponent,Modify the molecule Cc1ccc(C(=CC(F)(F)F)OC(=O)c2ccc(OCc3ccccc3)cc2)cc1 by removing a benzene ring.,Cc1ccc(C(=CC(F)(F)F)OC(=O)OCc2ccccc2)cc1 LogP,Please modify the molecule CCNCc1cc(N(C)Cc2ccco2)cc[nH+]1 to increase its LogP value.,CCCc1cc(N(C)Cc2ccco2)cc[nH+]1 MR,Please modify the molecule NC(=S)c1cccc(C(=O)Nc2ccc(I)cc2Cl)c1 to decrease its MR value.,NC(=S)c1cccc(C(=O)Nc2ccc(C(=O)[OH])cc2Cl)c1 QED,Modify the molecule CC(c1ccccc1F)N(C)c1c(F)cc(C[NH3+])cc1F to decrease its QED value.,CC(c1ccccc1O)N(C)c1c(F)cc(C[NH3+])cc1F @@ -10056,7 +10056,7 @@ AtomNum,"There is a molecule with 27 carbon atoms, 5 oxygen atoms, 5 nitrogen at BondNum,"Please generate a molecule composed of 7 single bonds, 4 rotatable bonds, and 5 aromatic bonds.",CCOCC(O)c1ccoc1Cl FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amide group, and 1 amine group.",Cc1n[nH]c(Nc2cccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)nc1=O AddComponent,Add a hydroxyl to the molecule O=C(Oc1ccc([N+](=O)[O-])cc1)OC1C2COC3OC1CC3C2.,O=C(Oc1ccc([N+](=O)[O-])cc1O)OC1C2COC3OC1CC3C2 -SubComponent,Substitute a O=C(Cc1ccncc1)NCC1CC[NH+](Cc2cccc(O)c2)CC1 in the molecule hydroxyl with a carboxyl.,O=C(Cc1ccncc1)NCC1CC[NH+](Cc2cccc(C(=O)[OH])c2)CC1 +SubComponent,Substitute a hydroxyl in the molecule with a carboxyl.,O=C(Cc1ccncc1)NCC1CC[NH+](Cc2cccc(C(=O)[OH])c2)CC1 DelComponent,Remove a hydroxyl from the molecule CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)NCCN(CCNC(=O)c2c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c2I)C(=O)c2c(I)c(NC(=O)CO)c(I)c(C(=O)N(C)CC(O)CO)c2I)c1I.,CC(O)CN(C)C(=O)c1c(I)c(NC(=O)CO)c(I)c(C(=O)NCCN(CCNC(=O)c2c(I)c(NC(=O)C(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c2I)C(=O)c2c(I)c(NC(=O)CO)c(I)c(C(=O)N(C)CC(O)CO)c2I)c1I LogP,Optimize the molecule CC(C)[NH+](CC(=O)NCC(=O)Nc1ccc(F)c(F)c1)Cc1ccccc1 to have a lower LogP value.,CC(C)[NH+](CC(=O)NCC(=O)Nc1ccc(NO)c(F)c1)Cc1ccccc1 MR,Modify the molecule CCc1c(Cl)[nH]c(=O)n(Cc2ccncc2)c1=O to have a higher MR value.,CCc1c(Cl)[nH]c(=O)n(Cc2ccnc(O)c2)c1=O @@ -10066,7 +10066,7 @@ BondNum,"Please generate a molecule consisting 10 single bonds, 1 double bond, 7 FunctionalGroup,"There is a molecule composed of 1 amine group, 2 thioether groups, and 1 sulfide group.",CSCC[NH2+]Cc1cccc2c1NCC2 AddComponent,Please add a benzene ring to the molecule CC(C[NH+]1CCCCC1)NS(=O)(=O)c1[nH]ncc1C[NH3+].,CC(C[NH+]1CCCC(c2ccccc2)C1)NS(=O)(=O)c1[nH]ncc1C[NH3+] SubComponent,Substitute a halo in the molecule CCCCCCCCCCCCCCCCCC(CCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[Si](C)(C)C(CCCCCCCCC)[Si](Cl)(Cl)Cl with a hydroxyl.,CCCCCCCCCCCCCCCCCC(CCCC)C(O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)[Si](C)(C)C(CCCCCCCCC)[Si](Cl)(Cl)Cl -DelComponent,Please remove a N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc(F)cc4F)CC3)c2c1 from the molecule halo.,N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccccc4F)CC3)c2c1 +DelComponent,Please remove a halo from the molecule N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc(F)cc4F)CC3)c2c1.,N#Cc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccccc4F)CC3)c2c1 LogP,Please modify the molecule Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3cc(Br)cnc3N)nc12 to increase its LogP value.,Cc1cccc2sc(NC(=O)CCNS(=O)(=O)c3cc(Br)c(-c4ccccc4)nc3N)nc12 MR,Optimize the molecule C=C1C(c2ccc(Cl)cc2)=NOC1(C)C to have a higher MR value.,C=C1C(c2ccc(NO)cc2)=NOC1(C)C QED,Modify the molecule CCC(CO)(CCCn1cnc2c1CCCC2)[NH2+]C to have a higher QED value.,CCC(CC#N)(CCCn1cnc2c1CCCC2)[NH2+]C @@ -10075,7 +10075,7 @@ BondNum,"The molecule contains 16 single bonds, 1 double bond, 5 rotatable bonds FunctionalGroup,"The molecule is composed of 1 amide group, and 3 amine groups.",CCNC(NC1C[NH+](C(C)C)CC1C)=[NH+]CCC(=O)N(C)C AddComponent,Add a amine to the molecule COc1ccc(-c2csc(NC(=O)C=Cc3ccc(OCc4ccccn4)cc3)n2)cc1OC.,COc1ccc(-c2csc(NC(=O)C=Cc3ccc(OCc4ncccc4N)cc3)n2)cc1OC SubComponent,Substitute a halo in the molecule COCCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(F)c(Cl)c3)c(=O)c2c1C with a carboxyl.,COCCOC(=O)c1sc2ncn(CC(=O)Nc3ccc(C(=O)[OH])c(Cl)c3)c(=O)c2c1C -DelComponent,Remove a Cc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 from the molecule benzene ring.,Cc1ccc(C(=O)NCS(N)(=O)=O)cc1 +DelComponent,Remove a benzene ring from the molecule Cc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1.,Cc1ccc(C(=O)NCS(N)(=O)=O)cc1 LogP,Modify the molecule CCCOc1cccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)c1 to increase its LogP value.,CCCOc1cccc(C(=O)N2CCC(C(F)(F)F)CC2)c1 MR,Please modify the molecule Oc1cc(O)c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1N(c1ccccc1)c1ccccc1 to increase its MR value.,ONc1cc(O)c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1N(c1ccccc1)c1ccccc1 QED,Modify the molecule COCCOCCOCCC1(c2ccc(Cl)cc2)C[NH2+]C1 to have a lower QED value.,COCCOCCOCCC1(c2ccc(S)cc2)C[NH2+]C1 @@ -10084,7 +10084,7 @@ BondNum,"The molecule consists of 19 single bonds, 2 double bonds, 7 rotatable b FunctionalGroup,"The molecule has 2 hydroxyl groups, and 3 amide groups.",C=CCC(CC(=O)NC(C)CO)C(=O)NC(CO)C(=O)Nc1ccc2ccccc2c1 AddComponent,Add a benzene ring to the molecule CCOC(=O)c1ccc(NC(=O)Nc2ccc(N(C)C)c(C(=O)N3CCCC3)c2)cc1.,CCOC(=O)c1ccc(NC(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)N3CCCC3)c2)cc1 SubComponent,Modify the molecule COc1ccc(C[NH2+]Cc2nnc(-c3ccccc3Cl)o2)cc1 by substituting a halo with a hydroxyl.,COc1ccc(C[NH2+]Cc2nnc(-c3ccccc3O)o2)cc1 -DelComponent,Modify the molecule benzene ring by removing a [NH3+]C(c1ccc(F)cn1)c1ccccc1C1CCC1.,[NH3+]C(c1ccc(F)cn1)C1CCC1 +DelComponent,Modify the molecule [NH3+]C(c1ccc(F)cn1)c1ccccc1C1CCC1 by removing a benzene ring.,[NH3+]C(c1ccc(F)cn1)C1CCC1 LogP,Please optimize the molecule COC(=O)CCCN(C)C(=O)CCn1nc(C)cc1C to have a higher LogP value.,COC(=O)CCCN(Cc1ccccc1)C(=O)CCn1nc(C)cc1C MR,Modify the molecule COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NN(C)C)c1 to have a higher MR value.,COc1cccc(-c2nn(-c3ccc(C(=O)[OH])cc3)cc2C(=O)NN(C)C)c1 QED,Modify the molecule Cc1c[nH+]ccc1N1CC2CCC[NH2+]C2C1 to have a higher QED value.,Cc1c[nH+]ccc1N1CC2[NH2+]CCCC2C1c1ccccc1 @@ -10111,7 +10111,7 @@ BondNum,"The molecule contains 16 single bonds, 4 rotatable bonds, and 10 aromat FunctionalGroup,"The molecule contains 2 benzene ring groups, and 3 halo groups.",CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1cccc(F)c1 AddComponent,Please add a aldehyde to the molecule CCN(CC)c1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)N(CC)CC)CC2)cc1.,CCN(CCCC=O)c1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)N(CC)CC)CC2)cc1 SubComponent,Substitute a halo in the molecule O=C([O-])c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(C(=O)[O-])c(C(=O)[O-])c4)cc3)cc2)cc1C(=O)[O-] with a hydroxyl.,O=C([O-])c1ccc(Oc2ccc(C(O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(C(=O)[O-])c(C(=O)[O-])c4)cc3)cc2)cc1C(=O)[O-] -DelComponent,Modify the molecule hydroxyl by removing a C[NH2+]C(C[Si](C)(C)O)C(=O)[O-].,C[NH2+]C(C[Si](C)C)C(=O)[O-] +DelComponent,Modify the molecule C[NH2+]C(C[Si](C)(C)O)C(=O)[O-] by removing a hydroxyl.,C[NH2+]C(C[Si](C)C)C(=O)[O-] LogP,Modify the molecule CCOC(=O)C1=C(COC(=O)c2ccc(OC(F)F)cc2)NC(=O)NC1c1ccccc1 to decrease its LogP value.,CCOC(=O)C1=C(COC(=O)c2ccc(OC(F)C#N)cc2)NC(=O)NC1c1ccccc1 MR,Modify the molecule COc1ccc(C2=C(c3ccccc3)C(c3ccccc3)N(c3ccc(OC)cc3)C(C)=C2)cc1 to have a lower MR value.,COc1ccc(C2=C(c3ccccc3)C(c3ccccc3)N(OC)C(C)=C2)cc1 QED,Optimize the molecule CCC1CCCC(N(c2ccccc2)C2CCCC(c3ccc(N(c4ccccc4)C4CCCC(C)C4)cc3)CC2)C1 to have a higher QED value.,CCC1CCCC(NC2CCCC(c3ccc(N(c4ccccc4)C4CCCC(C)C4)cc3)CC2)C1 @@ -10146,7 +10146,7 @@ AtomNum,"The molecule contains 19 carbon atoms, 2 oxygen atoms, 2 nitrogen atoms BondNum,"There is a molecule consisting of 13 single bonds, 3 double bonds, and 5 rotatable bonds.",CCN(CC(=O)NC)C(=O)CN(C)C(=O)OC FunctionalGroup,"Please generate a molecule with 1 benzene ring group, and 1 halo group.",Cc1nc(C)n(Cc2cc(C[NH3+])ccc2F)n1 AddComponent,Please add a hydroxyl to the molecule CC1CCC([NH2+]C2CCC(=O)N(C3CC3)C2c2ccnn2C)C1.,CC1CCC([NH2+]C2C(O)CC(=O)N(C3CC3)C2c2ccnn2C)C1 -SubComponent,Substitute a CCN(C(=O)Cn1ccc(N)n1)C(C)c1cccc(O)c1 in the molecule hydroxyl with a thiol.,CCN(C(=O)Cn1ccc(N)n1)C(C)c1cccc(S)c1 +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,CCN(C(=O)Cn1ccc(N)n1)C(C)c1cccc(S)c1 DelComponent,Please remove a halo from the molecule O=C(OCc1cccc(Br)c1)c1ccc2c(c1)OCO2.,O=C(OCc1ccccc1)c1ccc2c(c1)OCO2 LogP,Please optimize the molecule COC(=O)c1cc(Br)cn1CC#N to have a higher LogP value.,COC(=O)c1cc(Br)cn1C(C#N)c1ccccc1 MR,Optimize the molecule COC(=O)C(CC(C)C)SCCCC(F)(F)F to have a lower MR value.,COC(=O)C(CC(C)C)SCCCC(F)F @@ -10155,8 +10155,8 @@ AtomNum,"There is a molecule with 34 carbon atoms, 2 oxygen atoms, and 2 nitroge BondNum,"Please generate a molecule with 14 single bonds, 2 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",CNc1cc(C(=O)N2C(C)CCCC2C)ccc1[N+](=O)[O-] FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 amide group, 2 halo groups, and 1 nitrile group.",Cc1cc(C=C(C#N)C(=O)Nc2ccccc2Cl)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 AddComponent,Modify the molecule FC(F)(F)Oc1ccc(Oc2ccncc2Br)cc1 by adding a benzene ring.,FC(F)(F)Oc1ccc(Oc2c(Br)cncc2-c2ccccc2)cc1 -SubComponent,Please substitute a COC(c1ccccc1)C([NH3+])c1ccc(F)c(F)c1 in the molecule halo with a nitro.,COC(c1ccccc1)C([NH3+])c1ccc(NO)c(F)c1 -DelComponent,Please remove a N#Cc1cncc(NC2CC(=O)N(C3CCCCC3)C2)n1 from the molecule amide.,N#Cc1cncc(NCCC2CCCCC2)n1 +SubComponent,Please substitute a halo in the molecule COC(c1ccccc1)C([NH3+])c1ccc(F)c(F)c1 with a nitro.,COC(c1ccccc1)C([NH3+])c1ccc(NO)c(F)c1 +DelComponent,Please remove a amide from the molecule N#Cc1cncc(NC2CC(=O)N(C3CCCCC3)C2)n1.,N#Cc1cncc(NCCC2CCCCC2)n1 LogP,Modify the molecule CN(C)c1ccc2c(-c3ccccc3COO)c3ccc(=[N+](C)C)cc-3oc2c1 to increase its LogP value.,CN(C)c1ccc2c(-c3ccccc3COC#N)c3ccc(=[N+](C)C)cc-3oc2c1 MR,Please optimize the molecule C[NH2+]Cc1cc(OC)ccc1Br to have a higher MR value.,C[NH2+]C(c1ccccc1)c1cc(OC)ccc1Br QED,Modify the molecule Cc1nn(C)c(C)c1C1OCCC1NC(=O)C1C2CC3CC(C2)CC1C3 to have a lower QED value.,Cc1nn(C)c(C)c1C1OCCC1C12CC3CC(CC1C3)C2 @@ -10173,7 +10173,7 @@ AtomNum,"Please generate a molecule consisting 17 carbon atoms, 3 oxygen atoms, BondNum,"Please generate a molecule consisting 23 single bonds, 2 double bonds, 6 rotatable bonds, and 18 aromatic bonds.",[NH3+]C(CO)c1cc(C(=O)NC2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 ketone group, and 1 ester group.",CN1C(=CC(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)C(C)(C)c2ccccc21 AddComponent,Add a benzene ring to the molecule C[NH+]1CCN(C(=O)C2CCCCC2)C(C[NH3+])C1.,C[NH+]1CCN(C(=O)C2CCCC(c3ccccc3)C2)C(C[NH3+])C1 -SubComponent,Modify the molecule halo by substituting a COc1ccc(C[NH+](C)CC2CCCCO2)c(Cl)c1 with a hydroxyl.,COc1ccc(C[NH+](C)CC2CCCCO2)c(O)c1 +SubComponent,Modify the molecule COc1ccc(C[NH+](C)CC2CCCCO2)c(Cl)c1 by substituting a halo with a hydroxyl.,COc1ccc(C[NH+](C)CC2CCCCO2)c(O)c1 DelComponent,Modify the molecule Cc1ccc(-n2nnnc2N2CC[NH+](CC(=O)Nc3nncs3)CC2)cc1 by removing a benzene ring.,Cn1nnnc1N1CC[NH+](CC(=O)Nc2nncs2)CC1 LogP,Optimize the molecule CCCn1c(C(=O)[O-])ccc1-c1cncc(Br)c1 to have a lower LogP value.,CCCn1c(C(=O)[O-])ccc1-c1cncc(S)c1 MR,Optimize the molecule Cc1cccc(C(=O)Nc2csc(-c3ccc(Cl)cc3Cl)c2C(=O)[O-])c1 to have a higher MR value.,Cc1cccc(C(=O)Nc2csc(-c3ccc(S)cc3Cl)c2C(=O)[O-])c1 @@ -10182,8 +10182,8 @@ AtomNum,"There is a molecule composed of 9 carbon atoms, 2 oxygen atoms, 2 nitro BondNum,"There is a molecule consisting of 16 single bonds, and 4 rotatable bonds.",CC1CC(C([NH3+])CCC2CCCO2)CO1 FunctionalGroup,"The molecule contains 2 benzene ring groups, and 2 amide groups.",COc1cc(C(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC AddComponent,Please add a amine to the molecule [NH3+]CC1CCC(C(=O)c2cscn2)O1.,Nc1nc(C(=O)C2CCC(C[NH3+])O2)cs1 -SubComponent,Please substitute a O=C([O-])C1(c2cc(Cl)cc3c2CCC3)CCCCC1 in the molecule halo with a hydroxyl.,O=C([O-])C1(c2cc(O)cc3c2CCC3)CCCCC1 -DelComponent,Please remove a O=[N+]([O-])c1ccc(CSc2nc(-c3ccccc3)c3ccccc3n2)cc1 from the molecule benzene ring.,O=[N+]([O-])CSc1nc(-c2ccccc2)c2ccccc2n1 +SubComponent,Please substitute a halo in the molecule O=C([O-])C1(c2cc(Cl)cc3c2CCC3)CCCCC1 with a hydroxyl.,O=C([O-])C1(c2cc(O)cc3c2CCC3)CCCCC1 +DelComponent,Please remove a benzene ring from the molecule O=[N+]([O-])c1ccc(CSc2nc(-c3ccccc3)c3ccccc3n2)cc1.,O=[N+]([O-])CSc1nc(-c2ccccc2)c2ccccc2n1 LogP,Modify the molecule CC(=O)OC(CN(CC(C)C)S(=O)(=O)c1ccc(OCc2ccccc2)c(NS(=O)(=O)c2cccnc2)c1)C(Cc1ccccc1)NC(=O)OC(C)(C)C to increase its LogP value.,CC(=O)OC(CN(CC(C)C)S(=O)(=O)c1ccc(OCc2ccccc2)c(S(=O)(=O)c2cccnc2)c1)C(Cc1ccccc1)NC(=O)OC(C)(C)C MR,Optimize the molecule CCCCCCCS(=O)(=O)c1ccc(-c2ccc(OCC)cc2)cc1 to have a lower MR value.,CCCCCCCS(=O)(=O)c1ccc(OCC)cc1 QED,Please modify the molecule CCC(C)C([NH3+])C(=O)c1ccc(C)c(F)c1 to increase its QED value.,CCC(C)C([NH3+])C(=O)c1ccc(Cc2ccccc2)c(F)c1 @@ -10192,7 +10192,7 @@ BondNum,"There is a molecule composed of 20 single bonds, 1 double bond, and 3 r FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 amine group, 1 halo group, and 1 nitrile group.",N#CC1(c2ccccc2)CCN(C(=S)Nc2ccccc2Cl)CC1 AddComponent,Modify the molecule Cn1c(=O)c(C(=O)N2CCN(c3ccccc3)CC2)cc2cccnc21 by adding a benzene ring.,O=C(c1cc2cccnc2n(Cc2ccccc2)c1=O)N1CCN(c2ccccc2)CC1 SubComponent,Modify the molecule Cc1ccc(CNC(=O)c2ccc(Nc3ccccc3F)cn2)cc1 by substituting a halo with a nitrile.,Cc1ccc(CNC(=O)c2ccc(Nc3ccccc3C#N)cn2)cc1 -DelComponent,Modify the molecule amide by removing a COc1ccc(Cn2nc(C)c(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)c2C)cc1OC.,COc1ccc(Cn2nc(C)c(-n3nc(C)c([N+](=O)[O-])c3C)c2C)cc1OC +DelComponent,Modify the molecule COc1ccc(Cn2nc(C)c(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)c2C)cc1OC by removing a amide.,COc1ccc(Cn2nc(C)c(-n3nc(C)c([N+](=O)[O-])c3C)c2C)cc1OC LogP,Optimize the molecule CCc1cc(=O)oc2cc(OCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)c(Cl)cc12 to have a lower LogP value.,CC(=O)c1cc2c(CC)cc(=O)oc2cc1OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 MR,Please modify the molecule CCC1CN(c2ccc(C#N)c3ccccc23)CCC1[NH3+] to increase its MR value.,CCC1CN(c2ccc(C(=O)[OH])c3ccccc23)CCC1[NH3+] QED,Optimize the molecule COc1ccccc1NCCC(=O)OCC(=O)Nc1ccccc1Cl to have a lower QED value.,COc1c(NCCC(=O)OCC(=O)Nc2ccccc2Cl)cccc1-c1ccccc1 @@ -10200,8 +10200,8 @@ AtomNum,"The molecule is composed of 13 carbon atoms, 3 nitrogen atoms, and 1 br BondNum,"Please generate a molecule consisting 17 single bonds, 4 double bonds, 5 rotatable bonds, and 18 aromatic bonds.",COc1ccc(F)cc1C([O-])=C1C(=O)C(=O)N(c2ccc(C)c(C)c2)C1c1ccc(OC(C)=O)cc1 FunctionalGroup,"There is a molecule with 1 amide group, 1 halo group, and 1 sulfide group.",O=C(NCCN1CC[NH2+]CC1)c1csc(I)c1 AddComponent,Please add a amine to the molecule Cc1ccc(Br)c(C(Cl)Cc2cccc(F)c2F)c1.,Cc1cc(C(Cl)Cc2cccc(F)c2F)c(Br)cc1N -SubComponent,Please substitute a Fc1cc(NC2=[NH+]CCN2)c(F)cc1Br in the molecule halo with a nitro.,ONc1cc(NC2=[NH+]CCN2)c(F)cc1Br -DelComponent,Remove a Cc1sc2ncnc(OCC(=O)N(C)C)c2c1C from the molecule amide.,CCOc1ncnc2sc(C)c(C)c12 +SubComponent,Please substitute a halo in the molecule Fc1cc(NC2=[NH+]CCN2)c(F)cc1Br with a nitro.,ONc1cc(NC2=[NH+]CCN2)c(F)cc1Br +DelComponent,Remove a amide from the molecule Cc1sc2ncnc(OCC(=O)N(C)C)c2c1C.,CCOc1ncnc2sc(C)c(C)c12 LogP,Optimize the molecule CCC(C)(C)C1CCc2nc(SCC(=O)Nc3c(C)cccc3C)c(C#N)cc2C1 to have a lower LogP value.,CCC(C)(C)C1CCc2nc(SCC(=O)Nc3c(C)cccc3C)c(C(=O)[OH])cc2C1 MR,Optimize the molecule CCn1ncnc1C(C)(O)C(C)[NH3+] to have a higher MR value.,CC([NH3+])C(C)(O)c1ncnn1CCO QED,Please optimize the molecule N#CC1(NC(=O)C(CCC(F)(F)Cc2ccccc2)NC(=O)N2CC[NH2+]CC2)CC1 to have a higher QED value.,N#CC1(NC(=O)C(CCC(F)Cc2ccccc2)NC(=O)N2CC[NH2+]CC2)CC1 @@ -10209,8 +10209,8 @@ AtomNum,"The molecule has 23 carbon atoms, 4 oxygen atoms, 5 nitrogen atoms, and BondNum,"There is a molecule consisting of 28 single bonds, 2 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",CCC(O)(CC(C)C)C(=O)OC1C(C)C=C2c3cc4c(cc3CC[NH+]3CCCC213)OCO4 FunctionalGroup,"The molecule contains 1 benzene ring group, and 3 amine groups.",CCOCc1ccccc1CNC(Nc1ccc2c(c1)OCCCO2)=[NH+]C AddComponent,Add a amine to the molecule C[NH2+]Cc1cccc(Cl)c1OCCOc1ccccc1.,C[NH2+]Cc1c(N)ccc(Cl)c1OCCOc1ccccc1 -SubComponent,Substitute a CCOc1ccc(NC(=O)CC2SC(=[NH+]c3ccc(F)cc3)N(C)C2=O)cc1 in the molecule halo with a aldehyde.,CC(=O)c1ccc([NH+]=C2SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2C)cc1 -DelComponent,Please remove a COc1cc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)cc(Cl)c1O from the molecule halo.,COc1cc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)ccc1O +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1ccc([NH+]=C2SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2C)cc1 +DelComponent,Please remove a halo from the molecule COc1cc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)cc(Cl)c1O.,COc1cc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3=C2C(=O)C(C)=CC3=O)ccc1O LogP,Modify the molecule COC1(C(=O)[O-])CC(NC(=O)c2cccc([N+](=O)[O-])c2)C(NC(C)=O)C(C(O)C(O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1 to have a higher LogP value.,COC1(C(=O)[O-])CC(NC(=O)c2cccc([N+](=O)[O-])c2)C(NC(C)=O)C(C(O)C(O)CNC(=O)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)O1 MR,Optimize the molecule Cc1nc(N2CC3CN(C(=O)c4cccnc4-c4ccnn4C4CCCCO4)CC3C2)nc(C)c1C to have a higher MR value.,Cc1nc(N2CC3CN(C(=O)c4cccnc4-c4ccnn4C4CCCCO4)CC3C2)nc(CO)c1C QED,Please optimize the molecule [NH3+]CCOCCOCC(=O)NCCOCCOCC(=O)NC[NH3+] to have a lower QED value.,[NH3+]CCOCC(OCC(=O)NCCOCCOCC(=O)NC[NH3+])c1ccccc1 @@ -10218,8 +10218,8 @@ AtomNum,"The molecule has 34 carbon atoms, 4 oxygen atoms, and 2 nitrogen atoms. BondNum,"The molecule is composed of 10 single bonds, 1 double bond, 4 rotatable bonds, and 16 aromatic bonds.",O=C(COc1ncnc2sccc12)NC1CCCc2ccccc21 FunctionalGroup,"There is a molecule with 2 benzene ring groups, 2 amide groups, and 1 nitro group.",CC(=O)N(C)CCN(C)c1cncc(Oc2ccc(-c3ccc([N+](=O)[O-])cn3)c(C(=O)N(C)CCN(C)c3cncc(Oc4ccc(-c5ccc(N6CCOCC6)nc5)cc4)n3)c2)n1 AddComponent,Add a benzene ring to the molecule Clc1ccc(Br)c2c1CCN2.,Clc1ccc(Br)c2c1CC(c1ccccc1)N2 -SubComponent,Substitute a CC(C)c1ccc2c(c1)nc(CO)n2Cc1ccc(F)cc1 in the molecule hydroxyl with a thiol.,CC(C)c1ccc2c(c1)nc(CS)n2Cc1ccc(F)cc1 -DelComponent,Remove a CCN(CC([NH2+]C)c1cccc(OC)c1)C(C)C from the molecule benzene ring.,CCN(CC([NH2+]C)OC)C(C)C +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,CC(C)c1ccc2c(c1)nc(CS)n2Cc1ccc(F)cc1 +DelComponent,Remove a benzene ring from the molecule CCN(CC([NH2+]C)c1cccc(OC)c1)C(C)C.,CCN(CC([NH2+]C)OC)C(C)C LogP,Modify the molecule CC(C)(C)OC(=O)N1CCOc2ncc(S(=O)(=O)Cl)cc21 to have a lower LogP value.,CC(C)(C)OC(=O)N1CCOc2ncc(S(=O)(=O)O)cc21 MR,Optimize the molecule CC1CC(C)C(C[NH+](C)CCC[NH+](C)C)C(O)C1 to have a lower MR value.,CC1CCC(C[NH+](C)CCC[NH+](C)C)C(C)C1 QED,Modify the molecule CCC[NH2+]C(c1cc(Br)ccc1C)c1c(Cl)cnn1C to decrease its QED value.,CC(=O)c1ccc(C)c(C([NH2+]CCC)c2c(Cl)cnn2C)c1 @@ -10228,7 +10228,7 @@ BondNum,"The molecule has 13 single bonds, 2 double bonds, 8 rotatable bonds, an FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 amine group, and 1 nitrile group.",Cc1c(N)cccc1CN(CCC#N)c1ccccc1 AddComponent,Please add a thiol to the molecule O=[N+]([O-])c1cccc(-n2cc(-c3ccccc3)nn2)c1.,O=[N+]([O-])c1cccc(-n2cc(-c3ccccc3)nn2)c1S SubComponent,Please substitute a nitrile in the molecule N#Cc1cccc(C2CCN(C(=O)c3nc4c(C(F)(F)F)cc(-c5ccoc5)cn4c3Cl)C2)c1 with a halo.,O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1Cl)N1CCC(c2cccc(I)c2)C1 -DelComponent,Modify the molecule halo by removing a O=C(c1ccc(F)cc1)c1c[nH]c(=O)[nH]c1=O.,O=C(c1ccccc1)c1c[nH]c(=O)[nH]c1=O +DelComponent,Modify the molecule O=C(c1ccc(F)cc1)c1c[nH]c(=O)[nH]c1=O by removing a halo.,O=C(c1ccccc1)c1c[nH]c(=O)[nH]c1=O LogP,Please optimize the molecule CCN(C1=C(c2ccc(NC(C)=O)cc2)C(=O)N(c2ccccc2F)C1=O)c1ccccc1 to have a lower LogP value.,CCN(C1=C(c2ccc(NC(C)=O)c(N)c2)C(=O)N(c2ccccc2F)C1=O)c1ccccc1 MR,Optimize the molecule O=C(NCC(=O)N1CCN(c2ccc(Br)cc2)CC1)OCc1ccccc1 to have a lower MR value.,O=C(OCc1ccccc1)N1CCN(c2ccc(Br)cc2)CC1 QED,Please optimize the molecule CCC(O)c1ccccc1OCc1cc(C)no1 to have a lower QED value.,CCC(O)c1cc(C(=O)O)ccc1OCc1cc(C)no1 @@ -10237,7 +10237,7 @@ BondNum,"The molecule consists of 25 single bonds, 3 double bonds, 8 rotatable b FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 ester group, 1 amide group, and 1 halo group.",COC(=O)C(c1ccc(Cl)cc1)[NH+]1CCN(C(=O)c2cc(C)cc(C)c2)CC1 AddComponent,Modify the molecule CC1C(C[NH+]2CC3(C)CC2CC(C)(C)C3)OC(c2ccc(-c3ccccc3CNS(=O)(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1 by adding a hydroxyl.,CC1C(C[NH+]2CC3(C)CC2C(O)C(C)(C)C3)OC(c2ccc(-c3ccccc3CNS(=O)(=O)c3ccccc3)cc2)OC1c1ccc(CO)cc1 SubComponent,Substitute a hydroxyl in the molecule Cc1cc(C)c(O)c(NC(=O)Cn2cc(C[NH3+])nn2)c1 with a halo.,Cc1cc(C)c(Cl)c(NC(=O)Cn2cc(C[NH3+])nn2)c1 -DelComponent,Modify the molecule benzene ring by removing a [NH3+]C(Cc1ccccc1)C(=O)NC1N=C(C2=CCCCC2)c2ccccc2-n2ccnc21.,CC([NH3+])C(=O)NC1N=C(C2=CCCCC2)c2ccccc2-n2ccnc21 +DelComponent,Modify the molecule [NH3+]C(Cc1ccccc1)C(=O)NC1N=C(C2=CCCCC2)c2ccccc2-n2ccnc21 by removing a benzene ring.,CC([NH3+])C(=O)NC1N=C(C2=CCCCC2)c2ccccc2-n2ccnc21 LogP,Modify the molecule c1ccc(N2CC[NH2+]CC2CCCNc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 to have a lower LogP value.,c1ccc2[nH]c(-c3ccc(NCCCC4C[NH2+]CCN4)cc3)nc2c1 MR,Please modify the molecule CCn1c(CSc2ccccc2)nnc1SCCCOc1ccc(Cl)cc1 to decrease its MR value.,CCn1c(CSc2ccccc2)nnc1SCCCOc1ccc(O)cc1 QED,Please optimize the molecule CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)cc3C)C2=O)cc1 to have a higher QED value.,CCON1C(=O)NC(=O)C(=Cc2ccc(N3CCCC3)cc2C)C1=O @@ -10246,7 +10246,7 @@ BondNum,"Please generate a molecule composed of 16 single bonds, 2 double bonds, FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 3 amine groups, and 1 halo group.",CCc1noc(CC)c1CNC(NCC(c1cccc(Cl)c1)[NH+]1CCOCC1)=[NH+]C AddComponent,Please add a benzene ring to the molecule Cc1cncc(C(=O)Nc2c(N)cc(Br)cc2Br)c1.,Cc1cc(C(=O)Nc2c(N)cc(Br)cc2Br)cnc1-c1ccccc1 SubComponent,Modify the molecule O=C([O-])C(Cc1ccc(Cl)cc1)[NH+]1CCOCC1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(CC(C(=O)[O-])[NH+]2CCOCC2)cc1 -DelComponent,Modify the molecule hydroxyl by removing a O=Cc1ccc2cccc(-c3ccccc3)c2c1O.,O=Cc1ccc2cccc(-c3ccccc3)c2c1 +DelComponent,Modify the molecule O=Cc1ccc2cccc(-c3ccccc3)c2c1O by removing a hydroxyl.,O=Cc1ccc2cccc(-c3ccccc3)c2c1 LogP,Optimize the molecule CC[NH+](C)CCNS(=O)(=O)N(C)CCC[NH3+] to have a higher LogP value.,CC[NH+](C)CCS(=O)(=O)N(C)CCC[NH3+] MR,Please modify the molecule Cc1cc(NC(=O)c2ccc(Br)cc2C(F)(F)F)on1 to increase its MR value.,Cc1noc(NC(=O)c2ccc(Br)cc2C(F)(F)F)c1-c1ccccc1 QED,Please modify the molecule Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)cc1Br to decrease its QED value.,Cc1ccc(NC(=O)CSc2nnc(-c3c(-c4ccccc4)coc3C)n2C)cc1Br @@ -10254,8 +10254,8 @@ AtomNum,"The molecule has 26 carbon atoms, 3 oxygen atoms, 6 nitrogen atoms, and BondNum,"There is a molecule composed of 14 single bonds, 1 double bond, 4 rotatable bonds, and 16 aromatic bonds.",Cc1ccc(OCC(=O)N2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 ketone group.",CCOc1ccc(C(=O)C[NH+](CC)CC2CC2)cc1 AddComponent,Modify the molecule CCS(=O)(=O)c1cc(C(=O)NC23CCCC(CC2)[NH+]3C)c(OC)cc1N by adding a benzene ring.,CCS(=O)(=O)c1c(N)cc(OC)c(C(=O)NC23CCCC(CC2)[NH+]3C)c1-c1ccccc1 -SubComponent,Modify the molecule halo by substituting a C#Cc1cccc(NC(=O)CNC(=O)CCCc2ccc(Cl)c(Cl)c2)c1 with a hydroxyl.,C#Cc1cccc(NC(=O)CNC(=O)CCCc2ccc(O)c(Cl)c2)c1 -DelComponent,Remove a Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CC(=O)N(Cc2ccco2)C1 from the molecule benzene ring.,CN(C)C(=O)CN(C)C(=O)C1CC(=O)N(Cc2ccco2)C1 +SubComponent,Modify the molecule C#Cc1cccc(NC(=O)CNC(=O)CCCc2ccc(Cl)c(Cl)c2)c1 by substituting a halo with a hydroxyl.,C#Cc1cccc(NC(=O)CNC(=O)CCCc2ccc(O)c(Cl)c2)c1 +DelComponent,Remove a benzene ring from the molecule Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CC(=O)N(Cc2ccco2)C1.,CN(C)C(=O)CN(C)C(=O)C1CC(=O)N(Cc2ccco2)C1 LogP,Modify the molecule O=C(OCc1csc(-c2cccs2)n1)c1cc(F)c(F)cc1Cl to have a lower LogP value.,O=C(OCc1csc(-c2cccs2)n1)c1ccc(F)cc1Cl MR,Modify the molecule CCC(C)C(N=C(O)C(CCCNC(N)=[NH2+])N=C(O)C(Cc1cnc[nH]1)N=C(O)C([NH3+])CO)C(O)=NC(CO)C(O)=NC(CC(=O)[O-])C(O)=NC(CCCNC(N)=[NH2+])C(O)=NC(CC(=O)[O-])C(O)=NC(Cc1ccc(OS(=O)(=O)[O-])cc1)C(O)=NC(CCSC)C(O)=NCC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC(CCSC)C(O)=NC(CC(=O)[O-])C(O)=NC(Cc1ccccc1)C(=N)O to decrease its MR value.,CCC(C)C(N=C(O)C(CCCNCN)N=C(O)C(Cc1cnc[nH]1)N=C(O)C([NH3+])CO)C(O)=NC(CO)C(O)=NC(CC(=O)[O-])C(O)=NC(CCCNC(N)=[NH2+])C(O)=NC(CC(=O)[O-])C(O)=NC(Cc1ccc(OS(=O)(=O)[O-])cc1)C(O)=NC(CCSC)C(O)=NCC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC(CCSC)C(O)=NC(CC(=O)[O-])C(O)=NC(Cc1ccccc1)C(=N)O QED,Optimize the molecule C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1csc(C)c1C to have a lower QED value.,C=CCn1c(SCC(=O)Nc2cccc(C#N)c2[N+](=O)[O-])nnc1-c1csc(C)c1C @@ -10264,7 +10264,7 @@ BondNum,"Please generate a molecule with 16 single bonds, 3 double bonds, 8 rota FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 amide group.",O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(-c2cnc3ccccc3n2)c1 AddComponent,Modify the molecule O=C(CNC(=O)c1ccccc1F)NNC(=O)CC12CC3CC(CC(C3)C1)C2 by adding a hydroxyl.,O=C(CNC(=O)c1ccccc1F)NNC(=O)CC12CC3CC(CC(O)(C3)C1)C2 SubComponent,Please substitute a hydroxyl in the molecule CC(C)OC(=O)COC1CCN(C(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccc(C(N)=[NH2+])cc2)CC1 with a halo.,CC(C)OC(=O)COC1CCN(C(=O)C(Cc2ccc(Br)cc2)NC(=O)c2ccc(C(N)=[NH2+])cc2)CC1 -DelComponent,Remove a CCCC1CCN(C(=O)c2ccc(Br)cc2N)CC1 from the molecule halo.,CCCC1CCN(C(=O)c2ccccc2N)CC1 +DelComponent,Remove a halo from the molecule CCCC1CCN(C(=O)c2ccc(Br)cc2N)CC1.,CCCC1CCN(C(=O)c2ccccc2N)CC1 LogP,Modify the molecule COC(=O)c1cc(I)nc(C(F)F)c1CBr to have a lower LogP value.,CC(=O)c1cc(C(=O)OC)c(CBr)c(C(F)F)n1 MR,Please modify the molecule Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)NCCC[NH+]1CCCC1 to increase its MR value.,Cc1nc2c(-c3ccccc3)c(C)nn2c(C)c1CCC(=O)NCCC[NH+]1CCCC1 QED,Modify the molecule COc1ccccc1C1C[NH2+]CCN1CCC(=O)Nc1ccc(F)cc1 to have a lower QED value.,COC1C[NH2+]CCN1CCC(=O)Nc1ccc(F)cc1 @@ -10273,7 +10273,7 @@ BondNum,"Please generate a molecule composed of 7 single bonds, 1 triple bond, 2 FunctionalGroup,"The molecule has 1 benzene ring group, and 1 halo group.",Cc1cc(Cl)cc(OCC[NH3+])c1 AddComponent,Please add a hydroxyl to the molecule Cc1ccc(NC(=O)Cn2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)cc1Cl.,Cc1cc(O)c(NC(=O)Cn2c(CCC(=O)[O-])ccc2-c2ccc(F)cc2)cc1Cl SubComponent,Please substitute a hydroxyl in the molecule O=C(NCc1ccc(-n2ccnc2)cc1)C1(O)CCCC1 with a aldehyde.,CC(=O)C1(C(=O)NCc2ccc(-n3ccnc3)cc2)CCCC1 -DelComponent,Modify the molecule amine by removing a CC1CC(n2cc(I)c3c(N)ncnc32)OC1(CO)CO.,CC1CC(n2cc(I)c3cncnc32)OC1(CO)CO +DelComponent,Modify the molecule CC1CC(n2cc(I)c3c(N)ncnc32)OC1(CO)CO by removing a amine.,CC1CC(n2cc(I)c3cncnc32)OC1(CO)CO LogP,Optimize the molecule COC12C(COC(N)=O)c3c(O)c(N=O)c(C)c(OC(C)=O)c3N1CC1[NH2+]C12 to have a higher LogP value.,COC12C(COC(N)=O)c3c(C#N)c(N=O)c(C)c(OC(C)=O)c3N1CC1[NH2+]C12 MR,Modify the molecule C#CC(CC)NC(=O)c1sccc1Br to increase its MR value.,C#CC(CC)(NC(=O)c1sccc1Br)c1ccccc1 QED,Please optimize the molecule COc1ccc(NC(=O)CCCCCn2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)cc1 to have a higher QED value.,COc1ccc(CCCCn2c(SCC(=O)c3ccccc3)nc3ccsc3c2=O)cc1 @@ -10281,8 +10281,8 @@ AtomNum,"The molecule contains 19 carbon atoms, 3 oxygen atoms, 4 nitrogen atoms BondNum,"The molecule is composed of 6 single bonds, 4 rotatable bonds, and 11 aromatic bonds.",CCC(Nc1cnns1)c1ccc(C)cc1 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 ketone group, and 1 halo group.",CCOc1cc(C=CC(=O)c2ccc(OC)cc2)cc(Br)c1OCC AddComponent,Modify the molecule Cc1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1I by adding a carboxyl.,Cc1cc(C(=O)O)c(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1I -SubComponent,Substitute a NS(=O)(=O)c1cc(Cl)ccc1NC(=O)C1CCCC1 in the molecule halo with a nitrile.,N#Cc1ccc(NC(=O)C2CCCC2)c(S(N)(=O)=O)c1 -DelComponent,Remove a COCC(=O)NNC(=S)Nc1sc(C)c(C)c1C(=O)OC from the molecule amine.,COCC(=O)NC(=S)Nc1sc(C)c(C)c1C(=O)OC +SubComponent,Substitute a halo in the molecule with a nitrile.,N#Cc1ccc(NC(=O)C2CCCC2)c(S(N)(=O)=O)c1 +DelComponent,Remove a amine from the molecule COCC(=O)NNC(=S)Nc1sc(C)c(C)c1C(=O)OC.,COCC(=O)NC(=S)Nc1sc(C)c(C)c1C(=O)OC LogP,Modify the molecule O=C(C1CCCO1)N1CC[NH+]=C1c1cccc(Cl)c1 to have a higher LogP value.,O=C(N1CC[NH+]=C1c1cccc(Cl)c1)C1(c2ccccc2)CCCO1 MR,Modify the molecule CCc1ccc(NC(=S)NNC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)cc1 to have a higher MR value.,CCc1ccc(NC(=S)NNC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)c(-c2ccccc2)c1 QED,Modify the molecule C=CC(=O)Nc1nccs1 to decrease its QED value.,Cc1nccs1 @@ -10300,7 +10300,7 @@ BondNum,"The molecule is composed of 25 single bonds, 7 rotatable bonds, and 16 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amine group, and 1 halo group.",CC1C[NH+](Cc2ccccc2)CC1Nc1ccc(F)cn1 AddComponent,Modify the molecule COCC1CC(CO)C(NC(=S)NC(=O)c2ccccc2)(c2ccccc2F)CO1 by adding a benzene ring.,COCC1CC(CO)C(NC(=S)NC(=O)c2cccc(-c3ccccc3)c2)(c2ccccc2F)CO1 SubComponent,Please substitute a halo in the molecule [NH3+]Cc1ccc(Oc2ccc(Br)cc2Br)nc1 with a carboxyl.,[NH3+]Cc1ccc(Oc2ccc(C(=O)[OH])cc2Br)nc1 -DelComponent,Please remove a CC1(O)CCCN(C(=O)NCC2(c3ccc(Br)cc3)CCC2)CC1 from the molecule halo.,CC1(O)CCCN(C(=O)NCC2(c3ccccc3)CCC2)CC1 +DelComponent,Please remove a halo from the molecule CC1(O)CCCN(C(=O)NCC2(c3ccc(Br)cc3)CCC2)CC1.,CC1(O)CCCN(C(=O)NCC2(c3ccccc3)CCC2)CC1 LogP,Please modify the molecule CC(=O)NCc1ccc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 to increase its LogP value.,Cc1ccc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 MR,Please optimize the molecule CCN(CC1CCC[NH2+]C1)C(=O)C1(C)CCCC1 to have a higher MR value.,CCN(CC1(N)CCC[NH2+]C1)C(=O)C1(C)CCCC1 QED,Please optimize the molecule CCC1CN(C(=O)Nc2ccccc2)CCC1=NO to have a lower QED value.,CCC1CN(C(N)=O)CCC1=NO @@ -10318,7 +10318,7 @@ BondNum,"Please generate a molecule with 7 single bonds, 2 double bonds, 3 rotat FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amide group, and 3 halo groups.",Cc1nn(CC(=O)Nc2ncn(Cc3ccc(F)cc3Cl)n2)c(C)c1Cl AddComponent,Add a thiol to the molecule Cc1ccc(C(Nc2ccccc2F)C(=O)N2CCCC2c2ccccc2F)cc1.,Cc1ccc(C(Nc2ccccc2F)C(=O)N2CCCC2c2ccccc2F)c(S)c1 SubComponent,Substitute a halo in the molecule O=C(Nc1ccc(N2CCCCC2)cc1)Oc1nn(Cc2cc(-c3ccc(Cl)s3)on2)c2ccccc12 with a nitro.,ONc1ccc(-c2cc(Cn3nc(OC(=O)Nc4ccc(N5CCCCC5)cc4)c4ccccc43)no2)s1 -DelComponent,Remove a CC(=O)N=C(C=C(C)[NH3+])N[NH2+]Nc1ccccc1N from the molecule benzene ring.,CC(=O)N=C(C=C(C)[NH3+])N[NH2+]NN +DelComponent,Remove a benzene ring from the molecule CC(=O)N=C(C=C(C)[NH3+])N[NH2+]Nc1ccccc1N.,CC(=O)N=C(C=C(C)[NH3+])N[NH2+]NN LogP,Modify the molecule CCCCCCCCc1ccc(-c2ccc(OCCCCCCCCCCc3cc(Br)sc3Br)cc2)cc1 to have a lower LogP value.,CCCCCCCCc1ccc(-c2ccc(OCCCCCCCCCCc3ccsc3Br)cc2)cc1 MR,Modify the molecule CC(NC(=O)c1cnc(N(C)C)nc1Cl)c1ccccc1 to have a higher MR value.,CC(NC(=O)c1cnc(N(C)C)nc1Cl)c1ccc(C(=O)O)cc1 QED,Please modify the molecule CC(CCCC1CCC1)C(O)C(O)C(O)CO to decrease its QED value.,CC(CCCC1CCC1)C(NO)C(O)C(O)CO @@ -10326,8 +10326,8 @@ AtomNum,"The molecule consists of 23 carbon atoms, 1 oxygen atom, 2 nitrogen ato BondNum,"There is a molecule composed of 10 single bonds, 1 double bond, 7 rotatable bonds, and 5 aromatic bonds.",COC(=O)C(C)CSCCCn1ccnc1 FunctionalGroup,"There is a molecule consisting of 1 amide group, and 1 nitrile group.",Cc1noc(C)c1C(=O)N1CC(n2cc(C#N)cn2)C1 AddComponent,Modify the molecule CCOC(=O)OCCN1CCCC1=O by adding a thiol.,O=C(OCCS)OCCN1CCCC1=O -SubComponent,Please substitute a Cc1cccnc1OCC1CCN(CC(O)C(F)(F)F)CC1 in the molecule hydroxyl with a thiol.,Cc1cccnc1OCC1CCN(CC(S)C(F)(F)F)CC1 -DelComponent,Please remove a CN(c1ccccc1)S(=O)(=O)c1cccnc1N from the molecule amine.,CN(c1ccccc1)S(=O)(=O)c1cccnc1 +SubComponent,Please substitute a hydroxyl in the molecule Cc1cccnc1OCC1CCN(CC(O)C(F)(F)F)CC1 with a thiol.,Cc1cccnc1OCC1CCN(CC(S)C(F)(F)F)CC1 +DelComponent,Please remove a amine from the molecule CN(c1ccccc1)S(=O)(=O)c1cccnc1N.,CN(c1ccccc1)S(=O)(=O)c1cccnc1 LogP,Modify the molecule NC(=O)CCN1CC(=O)NCCC1=O to have a higher LogP value.,NC(=O)CC1CNC(=O)C1 MR,Please optimize the molecule CCNC(=O)C(C)c1ccccc1 to have a lower MR value.,CCNC(=O)CC QED,Please optimize the molecule NC1=[NH+]C(c2ccc(O)cc2)=CC(c2ccccc2[N+](=O)[O-])S1 to have a lower QED value.,NC1=[NH+]C(c2ccc(I)cc2)=CC(c2ccccc2[N+](=O)[O-])S1 @@ -10335,7 +10335,7 @@ AtomNum,"The molecule contains 21 carbon atoms, 1 oxygen atom, 3 nitrogen atoms, BondNum,"Please generate a molecule composed of 11 single bonds, 2 double bonds, 6 rotatable bonds, and 12 aromatic bonds.",Cc1cccc(CN(C(=O)CCn2ccccc2=O)C2CC2)c1 FunctionalGroup,The molecule is composed of and 4 ester groups.,CC1CCC(C(=O)OCCC(C)(C)COC(=O)C2CCC(C)CC2C(=O)OCC2CO2)C(C(=O)OCC2CO2)C1 AddComponent,Please add a hydroxyl to the molecule CCC[NH2+]C(c1cc(Br)ccc1OC)c1sccc1Br.,COc1ccc(Br)cc1C([NH2+]CCCO)c1sccc1Br -SubComponent,Modify the molecule hydroxyl by substituting a CNC(=O)C(Cc1ccccc1)N1C(=O)CC(CSC2=CCC(O)([N+](C)(C(=O)CN)C(=O)OC(C)(C)C)C=C2CC(C)C)C1=O with a aldehyde.,CC(=O)C1([N+](C)(C(=O)CN)C(=O)OC(C)(C)C)C=C(CC(C)C)C(SCC2CC(=O)N(C(Cc3ccccc3)C(=O)NC)C2=O)=CC1 +SubComponent,Modify the molecule CNC(=O)C(Cc1ccccc1)N1C(=O)CC(CSC2=CCC(O)([N+](C)(C(=O)CN)C(=O)OC(C)(C)C)C=C2CC(C)C)C1=O by substituting a hydroxyl with a aldehyde.,CC(=O)C1([N+](C)(C(=O)CN)C(=O)OC(C)(C)C)C=C(CC(C)C)C(SCC2CC(=O)N(C(Cc3ccccc3)C(=O)NC)C2=O)=CC1 DelComponent,Modify the molecule CNC(=O)OCC(C)(CO)C(C)C by removing a hydroxyl.,CNC(=O)OCC(C)(C)C(C)C LogP,Modify the molecule O=C(NC1CCCC1c1ccccc1)N1CCCC(N2CC[NH2+]CC2=O)C1 to have a higher LogP value.,O=C(NC1CCCC1c1ccccc1)N1CCCC(C2C[NH2+]2)C1 MR,Optimize the molecule COc1ccc(CCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1OC to have a higher MR value.,COc1ccc(CCCNC(=O)CN2C(=O)c3cccc4cc(O)cc2c34)cc1OC @@ -10344,7 +10344,7 @@ AtomNum,"The molecule contains 34 carbon atoms, 7 oxygen atoms, and 6 nitrogen a BondNum,"The molecule contains 12 single bonds, 3 double bonds, 4 rotatable bonds, and 5 aromatic bonds.",O=C([O-])C=Cc1cnc(NC(=O)C2CCCCC2)s1 FunctionalGroup,The molecule is composed of and 1 amide group.,Cc1ccnc(NC(=O)C2CC[NH+](CCOC3CCCCC3C)CC2)c1 AddComponent,Modify the molecule Cc1cccc(OCc2cc3cccc(N)c3s2)c1 by adding a hydroxyl.,Cc1ccc(O)c(OCc2cc3cccc(N)c3s2)c1 -SubComponent,Substitute a CCc1c(C[NH3+])cc(C#N)cc1CC(=O)OC in the molecule nitrile with a thiol.,CCc1c(C[NH3+])cc(S)cc1CC(=O)OC +SubComponent,Substitute a nitrile in the molecule with a thiol.,CCc1c(C[NH3+])cc(S)cc1CC(=O)OC DelComponent,Remove a halo from the molecule CCOC(=O)Nc1ccc2c(C[NH+]3CCCC3c3ccc(F)cc3)cc(=O)oc2c1.,CCOC(=O)Nc1ccc2c(C[NH+]3CCCC3c3ccccc3)cc(=O)oc2c1 LogP,Optimize the molecule Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3cc(C(=O)NC(C)C)ccc3Cl)CC2)cccc1C(=O)Nc1ccccc1 to have a higher LogP value.,Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3cc(C(=O)NC(C)C)ccc3Cl)CC2c2ccccc2)cccc1C(=O)Nc1ccccc1 MR,Optimize the molecule CCNC(=S)NN=Cc1cccc(OC)c1OCc1cccc(C(=O)[O-])c1 to have a lower MR value.,CCC(=S)NN=Cc1cccc(OC)c1OCc1cccc(C(=O)[O-])c1 @@ -10353,8 +10353,8 @@ AtomNum,"There is a molecule composed of 13 carbon atoms, 3 nitrogen atoms, 1 su BondNum,"The molecule is composed of 5 single bonds, 2 double bonds, 3 rotatable bonds, and 18 aromatic bonds.",Fc1ccc(C=NN=c2ccn(-c3ccc(Cl)cc3)cc2)cc1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 2 amine groups, 1 thioether group, and 1 sulfide group.",COc1cccc(C2=[NH+]CCCN2)c1CSc1cccc2ccccc12 AddComponent,Modify the molecule Cc1nc2c(C)cc(C)c(C)c2c(=O)o1 by adding a hydroxyl.,Cc1nc2c(C)cc(C)c(CO)c2c(=O)o1 -SubComponent,Modify the molecule halo by substituting a CC([NH2+]CCCCO)(C(=O)[O-])C(F)(F)F with a hydroxyl.,CC([NH2+]CCCCO)(C(=O)[O-])C(O)(F)F -DelComponent,Modify the molecule amide by removing a CCCCc1ccc(-c2cc(C(=O)N3CC[NH+](C)CC3)c3cc(Br)ccc3n2)cc1.,CCCCc1ccc(-c2cC3C[NH+](C)CCc34cc(Br)ccc4n2)cc1 +SubComponent,Modify the molecule CC([NH2+]CCCCO)(C(=O)[O-])C(F)(F)F by substituting a halo with a hydroxyl.,CC([NH2+]CCCCO)(C(=O)[O-])C(O)(F)F +DelComponent,Modify the molecule CCCCc1ccc(-c2cc(C(=O)N3CC[NH+](C)CC3)c3cc(Br)ccc3n2)cc1 by removing a amide.,CCCCc1ccc(-c2cC3C[NH+](C)CCc34cc(Br)ccc4n2)cc1 LogP,Optimize the molecule CCOc1ccc(CC(=O)NCCc2csc(N)n2)cc1 to have a higher LogP value.,CCOc1ccc(CCc2csc(N)n2)cc1 MR,Optimize the molecule Cc1ncc(CO)c2c(Nc3cnccn3)c(NCc3ccccc3)oc12 to have a higher MR value.,Cc1ncc(CNO)c2c(Nc3cnccn3)c(NCc3ccccc3)oc12 QED,Optimize the molecule [S-]c1ccc(NC(NC2CCCCC2)=[NH+]C2CCCCC2)cc1 to have a lower QED value.,[S-]NC(NC1CCCCC1)=[NH+]C1CCCCC1 @@ -10363,7 +10363,7 @@ BondNum,"There is a molecule consisting of 31 single bonds, 3 double bonds, 14 r FunctionalGroup,"The molecule has 1 benzene ring group, and 3 amine groups.",Cc1ccc(C[NH+]=C(NCCc2ccco2)NC2CCCC2)c(OC2CCOC2)c1 AddComponent,Please add a benzene ring to the molecule CC[NH2+]C(C)c1ccc(NC(=O)Nc2nccnn2)cc1.,CC[NH2+]C(C)c1ccc(NC(=O)Nc2nccnn2)c(-c2ccccc2)c1 SubComponent,Please substitute a halo in the molecule COc1ccc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)cc1 with a nitro.,COc1ccc(C(=O)NCCc2nc(-c3ccc(NO)cc3)no2)cc1 -DelComponent,Remove a CCCNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)CC2)c1 from the molecule amide.,CCCNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CC3CCCC(C(=O)Nc4ccc(C(=O)Nc5ccccc5)cc4)C3C2)c1 +DelComponent,Remove a amide from the molecule CCCNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3)CC2)c1.,CCCNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CC3CCCC(C(=O)Nc4ccc(C(=O)Nc5ccccc5)cc4)C3C2)c1 LogP,Modify the molecule Cc1ccc(NC(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1Br to have a lower LogP value.,Cc1ccc(NC(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1 MR,Optimize the molecule COc1ccccc1CCC(=O)NC(C)c1nn[n-]n1 to have a lower MR value.,COc1ccccc1CC(C)c1nn[n-]n1 QED,Please optimize the molecule NC(=[NH2+])c1ccc(Sc2ccc(Br)cn2)c(Br)c1 to have a higher QED value.,NC(=[NH2+])c1ccc(Sc2ccc(Br)cn2)cc1 @@ -10371,8 +10371,8 @@ AtomNum,"Please generate a molecule with 18 carbon atoms, 4 oxygen atoms, 1 sulf BondNum,"The molecule contains 13 single bonds, 1 double bond, 4 rotatable bonds, and 27 aromatic bonds.",S=C(Nc1ccc(Cl)c(Cl)c1)c1c(-c2ccccc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 2 amide groups, and 1 halo group.",CC1=CC(C)(C)N(C)c2ccc(C=C3C(=O)NC(=S)N(c4ccccc4F)C3=O)cc21 AddComponent,Please add a hydroxyl to the molecule O=C(CCOc1ccccc1)NCCc1nc2c(s1)CCC2.,O=C(CCOc1ccccc1O)NCCc1nc2c(s1)CCC2 -SubComponent,Modify the molecule halo by substituting a CCCc1[nH+]ccn1CC(=O)c1ccc(-c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)cn1 with a thiol.,CCCc1[nH+]ccn1CC(=O)c1ccc(-c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2S)cn1 -DelComponent,Remove a CS(=O)(=O)Cc1ccc(C(=O)NC2CCN(C(=O)C3CC3)CC2)cc1 from the molecule benzene ring.,CS(=O)(=O)CC(=O)NC1CCN(C(=O)C2CC2)CC1 +SubComponent,Modify the molecule CCCc1[nH+]ccn1CC(=O)c1ccc(-c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)cn1 by substituting a halo with a thiol.,CCCc1[nH+]ccn1CC(=O)c1ccc(-c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2S)cn1 +DelComponent,Remove a benzene ring from the molecule CS(=O)(=O)Cc1ccc(C(=O)NC2CCN(C(=O)C3CC3)CC2)cc1.,CS(=O)(=O)CC(=O)NC1CCN(C(=O)C2CC2)CC1 LogP,Optimize the molecule [NH3+]C(Cc1ccc(Cl)cc1F)c1cccc(Br)c1F to have a lower LogP value.,[NH3+]C(Cc1ccc(Cl)cc1F)c1cccc(Br)c1 MR,Please modify the molecule CCOC(=O)C(=Cc1ccccc1)Oc1ccccc1 to decrease its MR value.,C=C(Oc1ccccc1)C(=O)OCC QED,Modify the molecule CC(C)([NH3+])Cn1cccc(OCc2ccc(Cl)cc2)c1=O to decrease its QED value.,CC(C)([NH3+])Cn1cccc(OCCl)c1=O @@ -10389,7 +10389,7 @@ AtomNum,"Please generate a molecule with 20 carbon atoms, 2 oxygen atoms, 3 nitr BondNum,"There is a molecule consisting of 10 single bonds, 2 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",O=C(COc1ccc(F)cc1Br)NNC(=O)c1ccc(Cl)cc1 FunctionalGroup,"The molecule consists of 4 benzene ring groups, 2 hydroxyl groups, 2 ester groups, 6 halo groups, and 2 nitrile groups.",C[NH+](CCCn1cc2c(c1O)C(c1ccc(C#N)cc1)N(CC(=O)OC(C)(C)C)C(=O)N2c1cccc(C(F)(F)F)c1)CCCn1cc2c(c1O)C(c1ccc(C#N)cc1)N(CC(=O)OC(C)(C)C)C(=O)N2c1cccc(C(F)(F)F)c1 AddComponent,Add a hydroxyl to the molecule O=C([O-])C(O)CCNC(=O)N(CCO)C1CCCC1.,O=C([O-])C(O)CCNC(=O)N(CCO)C1(O)CCCC1 -SubComponent,Modify the molecule hydroxyl by substituting a CCC1CCCN(C(=O)c2ccc(O)cc2F)C1 with a aldehyde.,CC(=O)c1ccc(C(=O)N2CCCC(CC)C2)c(F)c1 +SubComponent,Modify the molecule CCC1CCCN(C(=O)c2ccc(O)cc2F)C1 by substituting a hydroxyl with a aldehyde.,CC(=O)c1ccc(C(=O)N2CCCC(CC)C2)c(F)c1 DelComponent,Remove a halo from the molecule CCOc1ccc(C([NH2+]C)C2C3CCCC32)cc1Br.,CCOc1ccc(C([NH2+]C)C2C3CCCC32)cc1 LogP,Please optimize the molecule Clc1ccc(-n2cc(-c3ccccc3Cl)nn2)cc1 to have a lower LogP value.,Clc1ccc(-n2cc(-c3ccccc3)nn2)cc1 MR,Please modify the molecule CC1Cn2ncc(N3CC(c4nnco4)CC3=O)c2CN1C(=O)OC(C)(C)C to decrease its MR value.,CC(c1nnco1)c1cnn2c1CN(C(=O)OC(C)(C)C)C(C)C2 @@ -10399,7 +10399,7 @@ BondNum,"Please generate a molecule composed of 9 single bonds, 4 rotatable bond FunctionalGroup,"The molecule consists of 2 benzene ring groups, and 2 amine groups.",CC(Nc1ccnc(Nc2ccc(C(C)(C)C)cc2)n1)c1ccccc1 AddComponent,Add a hydroxyl to the molecule C[NH2+]CC(=O)NC(CC(=O)OCc1ccccc1)c1ccccc1.,C[NH2+]CC(=O)NC(CC(=O)OCc1cccc(O)c1)c1ccccc1 SubComponent,Substitute a halo in the molecule Cn1c(SCc2nnc(C3CC3)o2)nnc1-c1ccc(F)cc1 with a hydroxyl.,Cn1c(SCc2nnc(C3CC3)o2)nnc1-c1ccc(O)cc1 -DelComponent,Please remove a CCCC1[NH2+]C(C(C)C)N(CCCCOC)C1=O from the molecule amide.,CCC(CCCCOC)[NH2+]CC(C)C +DelComponent,Please remove a amide from the molecule CCCC1[NH2+]C(C(C)C)N(CCCCOC)C1=O.,CCC(CCCCOC)[NH2+]CC(C)C LogP,Optimize the molecule CCOC(=O)N1CCC2(CC1)CCn1c(nc(-c3ccncc3)cc1=O)N2CC(O)c1ccccc1 to have a higher LogP value.,CCOC(=O)N1CCC2(CC1)CCn1c(nc(-c3ccncc3)cc1=O)N2CC(Br)c1ccccc1 MR,Optimize the molecule CCOC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(Cl)cc2Cl)C(C(=O)c2ccc(C)cc2)=C(C(=O)OCC)N1 to have a lower MR value.,CCOC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccc(Cl)cc2)C(C(=O)c2ccc(C)cc2)=C(C(=O)OCC)N1 QED,Please modify the molecule Nc1cc(F)cc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1 to decrease its QED value.,Nc1cc(S)cc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1 @@ -10407,7 +10407,7 @@ AtomNum,"There is a molecule with 23 carbon atoms, 2 oxygen atoms, and 6 nitroge BondNum,"There is a molecule with 10 single bonds, 2 double bonds, 1 triple bond, 6 rotatable bonds, and 6 aromatic bonds.",COCC(NS(=O)(=O)c1cccnc1C#N)C(C)C FunctionalGroup,"The molecule has 1 amine group, and 1 nitrile group.",CC(C)NC(C)(C#N)CCC[NH+](CC1CC1)CC1CC1 AddComponent,Please add a hydroxyl to the molecule CC1(CNc2ccc(Br)cc2N)CCCC1.,CC1(CNc2cc(O)c(Br)cc2N)CCCC1 -SubComponent,Please substitute a Cc1cccc(C=Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O in the molecule hydroxyl with a thiol.,Cc1cccc(C=Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1S +SubComponent,Please substitute a hydroxyl in the molecule Cc1cccc(C=Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O with a thiol.,Cc1cccc(C=Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1S DelComponent,Remove a halo from the molecule COC(=O)c1cc(Br)c2c(c1)ncn2CCCC1[NH2+]CCCC1O.,COC(=O)c1ccc2c(c1)ncn2CCCC1[NH2+]CCCC1O LogP,Modify the molecule CC1CC(C)CN(S(=O)(=O)c2ccc(CO)o2)C1 to increase its LogP value.,CC1CC(C)CN(S(=O)(=O)c2ccc(CI)o2)C1 MR,Please modify the molecule CCC1[NH2+]C2(CC2)C(=O)N1CC1CCSCC1 to decrease its MR value.,CCC[NH2+]CCCC1CCSCC1 @@ -10416,8 +10416,8 @@ AtomNum,"There is a molecule consisting of 15 carbon atoms, 1 oxygen atom, 1 nit BondNum,"The molecule contains 9 single bonds, 2 double bonds, and 1 rotatable bond.",C=C(C)C1=CC(O)C(C)CC1 FunctionalGroup,Please generate a molecule consisting and 1 halo group.,NC(=O)N1CCN(Cl)CC1 AddComponent,Add a hydroxyl to the molecule CN(CCS(C)(=O)=O)c1c(Cl)cccc1CO.,CN(CCS(C)(=O)=O)c1c(CO)ccc(O)c1Cl -SubComponent,Modify the molecule hydroxyl by substituting a CC(C)CC(C(O)C(F)(F)CN)N(C(=O)OCc1ccccc1)C(=O)C(C(=O)NCc1ccccc1)C(C)C with a halo.,CC(C)CC(C(I)C(F)(F)CN)N(C(=O)OCc1ccccc1)C(=O)C(C(=O)NCc1ccccc1)C(C)C -DelComponent,Modify the molecule halo by removing a ClC1=C2NN(S1)C2ON=C1C[NH+]2CCC1CC2.,C1=C2NN(S1)C2ON=C1C[NH+]2CCC1CC2 +SubComponent,Modify the molecule CC(C)CC(C(O)C(F)(F)CN)N(C(=O)OCc1ccccc1)C(=O)C(C(=O)NCc1ccccc1)C(C)C by substituting a hydroxyl with a halo.,CC(C)CC(C(I)C(F)(F)CN)N(C(=O)OCc1ccccc1)C(=O)C(C(=O)NCc1ccccc1)C(C)C +DelComponent,Modify the molecule ClC1=C2NN(S1)C2ON=C1C[NH+]2CCC1CC2 by removing a halo.,C1=C2NN(S1)C2ON=C1C[NH+]2CCC1CC2 LogP,Please modify the molecule O=C(NC1CCOc2ccccc21)C1=CC(O)C(O)C(O)C1 to increase its LogP value.,O=C(NC1CCOc2ccccc21)C1=CC(O)C(O)C(O)C1c1ccccc1 MR,Optimize the molecule COc1c(C(=CC(C)=O)c2ccccc2)c(=O)oc2ccccc12 to have a lower MR value.,COc1c(C=CC(C)=O)c(=O)oc2ccccc12 QED,Optimize the molecule Cc1c(Cl)c2c(Cl)c(C)c1-c1c(C3=CCCC3)sc3ncnc(c13)OC(C(=O)[O-])Cc1cc(ccc1OCc1ccnc(C3=CCC(F)(COCC4COCCO4)CC3)n1)OCC(C[NH+]1CCN(C)CC1)O2 to have a higher QED value.,Cc1c(Cl)c2c(Cl)c(C)c1-c1c(C3=CCCC3)sc3ncnc(c13)OC(C(=O)[O-])Cc1cc(ccc1OCc1ccnc(C3=CCC(COCC4COCCO4)CC3)n1)OCC(C[NH+]1CCN(C)CC1)O2 @@ -10425,8 +10425,8 @@ AtomNum,"Please generate a molecule with 15 carbon atoms, 3 nitrogen atoms, and BondNum,"There is a molecule composed of 14 single bonds, 1 double bond, 7 rotatable bonds, and 12 aromatic bonds.",O=C(C[NH2+]C1CCCCC1)Nc1cccc(OCc2ccccc2)c1 FunctionalGroup,"Please generate a molecule consisting 1 hydroxyl group, 1 amide group, and 1 nitrile group.",N#Cc1ccc(CC2C[NH2+]CC(NC(=O)C3CC(O)C[NH2+]3)C2)c2cccnc12 AddComponent,Modify the molecule COc1ccc(-c2csc3nc(NC(=O)Nc4ccc(Cl)cc4)nn23)cc1 by adding a benzene ring.,COc1ccc(-c2c(-c3ccccc3)sc3nc(NC(=O)Nc4ccc(Cl)cc4)nn23)cc1 -SubComponent,Modify the molecule halo by substituting a CCC(C)C(=O)Nc1ccc(F)c(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)N(C)C)c3)CC2)c1 with a aldehyde.,CC(=O)c1ccc(NC(=O)C(C)CC)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)CC1 -DelComponent,Modify the molecule halo by removing a COc1cc(C=C2SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl.,COc1cc(C=C2SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 +SubComponent,Modify the molecule CCC(C)C(=O)Nc1ccc(F)c(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)N(C)C)c3)CC2)c1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(NC(=O)C(C)CC)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2ccc(Cl)c(C(=O)N(C)C)c2)CC1 +DelComponent,Modify the molecule COc1cc(C=C2SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl by removing a halo.,COc1cc(C=C2SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 LogP,Please optimize the molecule O=C1NCC(Nc2ccc(Cl)cc2Cl)C(=O)N1 to have a lower LogP value.,N#Cc1ccc(NC2CNC(=O)NC2=O)c(Cl)c1 MR,Modify the molecule CC1(C)Oc2cc(-n3c4ccccc4c4ccccc43)ccc2-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc2O1 to decrease its MR value.,CC1(C)Oc2cc(-n3c4ccccc4c4ccccc43)ccc2-c2cc(-c3ccnc(-c4ccccc4)c3)ccc2O1 QED,Optimize the molecule Cc1cc(NCCCC2CNNC2C)nc(-c2cccc([N+](=O)[O-])c2)n1 to have a higher QED value.,Cc1cc(NCCCC2CNC2C)nc(-c2cccc([N+](=O)[O-])c2)n1 @@ -10444,7 +10444,7 @@ BondNum,"The molecule is composed of 14 single bonds, 1 double bond, 5 rotatable FunctionalGroup,"The molecule has 2 benzene ring groups, 2 hydroxyl groups, 1 amine group, 1 halo group, and 1 sulfide group.",Oc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1O AddComponent,Modify the molecule CCC1C=C(C2CCC(C)CC(CCC(=O)c3ccccc3CC3CCN=CC=N3)C2)OC(c2ccccc2)=C1CO by adding a carboxyl.,CCC1C=C(C2CCC(C)CC(CC(C(=O)O)C(=O)c3ccccc3CC3CCN=CC=N3)C2)OC(c2ccccc2)=C1CO SubComponent,Substitute a halo in the molecule CC1(C)OB(c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(C(F)(F)F)cc3)cc2)OC1(C)C with a aldehyde.,CC(=O)C(F)(F)c1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 -DelComponent,Modify the molecule hydroxyl by removing a O=C(Oc1ccc(O)cc1)c1ccc(O)cc1C(=O)Oc1ccc(O)cc1.,O=C(Oc1ccc(O)cc1)c1ccccc1C(=O)Oc1ccc(O)cc1 +DelComponent,Modify the molecule O=C(Oc1ccc(O)cc1)c1ccc(O)cc1C(=O)Oc1ccc(O)cc1 by removing a hydroxyl.,O=C(Oc1ccc(O)cc1)c1ccccc1C(=O)Oc1ccc(O)cc1 LogP,Please optimize the molecule CCCC(CC)CC1(C)CCC(C)CC1 to have a lower LogP value.,CCCC(CC)CC1(CO)CCC(C)CC1 MR,Modify the molecule Cc1sc2ncn(CC(=O)NCCCC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C to decrease its MR value.,Cc1sc2ncn(CC(=O)NCCCC(=O)NC(F)(F)F)c(=O)c2c1C QED,Please optimize the molecule CCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 to have a lower QED value.,CCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC2OC(CC(=O)[OH])C(O)C(O)C2O)cc1 @@ -10461,7 +10461,7 @@ AtomNum,"Please generate a molecule composed of 20 carbon atoms, 5 oxygen atoms, BondNum,"Please generate a molecule consisting 17 single bonds, 3 double bonds, 4 rotatable bonds, and 18 aromatic bonds.",O=C(CN1C(=O)C2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)Nc1ccccc1F FunctionalGroup,There is a molecule with and 1 benzene ring group.,Cc1c(-c2cccc[n+]2C)cccc1-c1n(C)c2ccccc2[n+]1C AddComponent,Add a hydroxyl to the molecule CNC(=O)N1N=C(c2ccc(N3CC4CCC(C3)O4)cc2)c2cc(OC)c(OC)c(F)c2CC1C.,CNC(=O)N1N=C(c2ccc(N3CC4CCC(C3)O4)cc2)c2cc(OC)c(OC)c(F)c2CC1CO -SubComponent,Please substitute a C#CCC(O)C1(c2ccccc2)CCCCC1 in the molecule hydroxyl with a aldehyde.,CC(=O)C(CC#C)C1(c2ccccc2)CCCCC1 +SubComponent,Please substitute a hydroxyl in the molecule C#CCC(O)C1(c2ccccc2)CCCCC1 with a aldehyde.,CC(=O)C(CC#C)C1(c2ccccc2)CCCCC1 DelComponent,Please remove a hydroxyl from the molecule Cc1cc(C)cc(OCCC(=O)NCC(C)(C)CCO)c1.,CCC(C)(C)CNC(=O)CCOc1cc(C)cc(C)c1 LogP,Modify the molecule CC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)n(C(C)C)n2)s1 to decrease its LogP value.,CC(=O)Nc1nc(-c2ccc(C(=O)[OH])cc2)c(-c2ccc(=O)n(C(C)C)n2)s1 MR,Optimize the molecule Nc1c(OC(F)(F)F)c[nH+]c(CF)c1Cl to have a lower MR value.,Nc1c(OC(F)F)c[nH+]c(CF)c1Cl @@ -10471,7 +10471,7 @@ BondNum,"The molecule is composed of 12 single bonds, 2 double bonds, 3 rotatabl FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 hydroxyl group, 1 halo group, and 1 sulfide group.",C[NH+](Cc1csc(Cc2ccc(Cl)cc2)n1)CC(C)(C)O AddComponent,Please add a amine to the molecule O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21)N1CCCCC1.,NC1CCCCN1C(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 SubComponent,Please substitute a nitrile in the molecule Cc1cc(C)c(C2C(C#N)=C([NH3+])N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1COc1ccc(F)cc1 with a aldehyde.,CC(=O)C1=C([NH3+])N(c2ccc(F)cc2)C2=C(C(=O)CCC2)C1c1cc(COc2ccc(F)cc2)c(C)cc1C -DelComponent,Modify the molecule amide by removing a CC(C)(C)OC(=O)NCCOC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.,CC(C)(C)OC(=O)NCCOC(=O)CCC1C2CC3CC(C2)C1C3 +DelComponent,Modify the molecule CC(C)(C)OC(=O)NCCOC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 by removing a amide.,CC(C)(C)OC(=O)NCCOC(=O)CCC1C2CC3CC(C2)C1C3 LogP,Please optimize the molecule CCC1CCC(c2ccc(-c3ccc4cc(OC(F)(F)F)ccc4c3)cc2)CC1 to have a lower LogP value.,CCC1CCC(c2ccc(-c3ccc4cc(OC(F)(F)C#N)ccc4c3)cc2)CC1 MR,Optimize the molecule COc1ccc(NC2C(=O)Nc3cc(Br)ccc32)cc1 to have a higher MR value.,CC(=O)c1ccc2c(c1)NC(=O)C2Nc1ccc(OC)cc1 QED,Modify the molecule CCNC(=O)c1c(N)[nH]c2cc(N(C)C(=O)CC(C)(C)C)ccc12 to decrease its QED value.,CCNC(=O)c1c(N)[nH]c2c(-c3ccccc3)c(N(C)C(=O)CC(C)(C)C)ccc12 @@ -10479,7 +10479,7 @@ AtomNum,"Please generate a molecule composed of 18 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule composed of 18 single bonds, 1 double bond, 3 rotatable bonds, and 11 aromatic bonds.",Cn1ccnc1C1(O)CCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)CC1 FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 ester group, and 2 amide groups.",Cc1cccc(OC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 AddComponent,Please add a hydroxyl to the molecule O=C([O-])c1cc(C(=O)N2CC=CCC2)ccn1.,O=C([O-])c1cc(C(=O)N2CCC=C(O)C2)ccn1 -SubComponent,Please substitute a Cc1ccc(CNC(=O)NCC(=O)NCC(=O)Nc2ccccc2Br)cc1 in the molecule halo with a aldehyde.,CC(=O)c1ccccc1NC(=O)CNC(=O)CNC(=O)NCc1ccc(C)cc1 +SubComponent,Please substitute a halo in the molecule Cc1ccc(CNC(=O)NCC(=O)NCC(=O)Nc2ccccc2Br)cc1 with a aldehyde.,CC(=O)c1ccccc1NC(=O)CNC(=O)CNC(=O)NCc1ccc(C)cc1 DelComponent,Please remove a nitro from the molecule COc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)cc1[N+](=O)[O-].,COc1(O[O-])ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2C(C)C)c-1 LogP,Modify the molecule CC(=O)NCCN(C(=O)Cc1cc(F)c(F)cc1F)C(C)C(=O)[O-] to decrease its LogP value.,CC(=O)NCCN(C(=O)Cc1cc(NO)c(F)cc1F)C(C)C(=O)[O-] MR,Please optimize the molecule C[NH+](CCC1CCCCC1)CC1CC[NH2+]C1 to have a higher MR value.,C[NH+](CCC1CCCCC1)C(O)C1CC[NH2+]C1 @@ -10497,8 +10497,8 @@ AtomNum,"The molecule consists of 13 carbon atoms, 3 oxygen atoms, 3 nitrogen at BondNum,"There is a molecule composed of 11 single bonds, 1 double bond, 6 rotatable bonds, and 6 aromatic bonds.",Cc1ccc(C(N)=[NH+]O)cc1OCCOC(C)C FunctionalGroup,"The molecule consists of 2 benzene ring groups, and 3 halo groups.",COc1cc(C([NH3+])Cc2c(F)cccc2Cl)ccc1Cl AddComponent,Please add a carboxyl to the molecule CCOc1ccc(-c2nc3scnn3c2C=O)cc1.,CCOc1ccc(-c2nc3scnn3c2C=O)c(C(=O)O)c1 -SubComponent,Please substitute a CSc1ccc(C=C2C=C(CC(=O)NS(=O)(=O)c3ccc(C(C)=O)cc3)c3cc(F)ccc32)cc1 in the molecule halo with a carboxyl.,CSc1ccc(C=C2C=C(CC(=O)NS(=O)(=O)c3ccc(C(C)=O)cc3)c3cc(C(=O)[OH])ccc32)cc1 -DelComponent,Please remove a CCCC[Te+](CCCC)CC(=O)N1CCCC1 from the molecule amide.,CCCC[Te+]1(CCCC)CCCC1 +SubComponent,Please substitute a halo in the molecule CSc1ccc(C=C2C=C(CC(=O)NS(=O)(=O)c3ccc(C(C)=O)cc3)c3cc(F)ccc32)cc1 with a carboxyl.,CSc1ccc(C=C2C=C(CC(=O)NS(=O)(=O)c3ccc(C(C)=O)cc3)c3cc(C(=O)[OH])ccc32)cc1 +DelComponent,Please remove a amide from the molecule CCCC[Te+](CCCC)CC(=O)N1CCCC1.,CCCC[Te+]1(CCCC)CCCC1 LogP,Please modify the molecule COC(=O)C(C)n1ccc(=O)c2cc(Br)ccc21 to decrease its LogP value.,COC(=O)C(C)n1ccc(=O)c2c(O)c(Br)ccc21 MR,Please optimize the molecule CC=C(N=CC(C)F)C(=O)Nc1ccc(F)c(C2CS(=O)(=O)C(C)(c3cc(C(F)(F)F)ccn3)C(N)=[NH+]2)c1 to have a higher MR value.,CC=C(N=CC(C)F)C(=O)Nc1ccc(F)c(C2CS(=O)(=O)C(C)(c3nccc(C(F)(F)F)c3O)C(N)=[NH+]2)c1 QED,Optimize the molecule O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cnn(CC[NH+]2CCOCC2)c1 to have a higher QED value.,Clc1ccc(OCCc2cnn(CC[NH+]3CCOCC3)c2)c(Cl)c1 @@ -10506,7 +10506,7 @@ AtomNum,"There is a molecule composed of 15 carbon atoms, 4 oxygen atoms, and 1 BondNum,"Please generate a molecule with 13 single bonds, 2 double bonds, and 7 rotatable bonds.",CCCC(C)CS(=O)(=O)N(C)CC(C)(C)O FunctionalGroup,Please generate a molecule consisting and 2 benzene ring groups.,CC[NH+]1CCN(c2nc(-c3ccc(CCOCc4ccccc4)cc3)cc3ccccc23)CC1 AddComponent,Modify the molecule CCCC#CC(C)(O)c1ccc(Oc2ccc(F)cc2)cc1 by adding a hydroxyl.,CCCC#CC(C)(O)c1ccc(Oc2ccc(F)cc2)c(O)c1 -SubComponent,Substitute a COCC1=C(c2ccccc2)C(=O)NC(C(C)(C)C(=O)Nc2cc(Cl)cc(Cl)c2)O1 in the molecule halo with a carboxyl.,COCC1=C(c2ccccc2)C(=O)NC(C(C)(C)C(=O)Nc2cc(Cl)cc(C(=O)[OH])c2)O1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,COCC1=C(c2ccccc2)C(=O)NC(C(C)(C)C(=O)Nc2cc(Cl)cc(C(=O)[OH])c2)O1 DelComponent,Modify the molecule CN(C)c1ncccc1C(=O)N(C)c1ccc(O)cc1 by removing a hydroxyl.,CN(C)c1ncccc1C(=O)N(C)c1ccccc1 LogP,Modify the molecule CN(C)C(=O)C=Cc1ccc2ccc(Cl)cc2n1 to increase its LogP value.,CCCc1ccc2ccc(Cl)cc2n1 MR,Please optimize the molecule CCCOc1nc(N)nc(N(C)Cc2ccoc2C)n1 to have a lower MR value.,CCCOc1ncnc(N(C)Cc2ccoc2C)n1 @@ -10515,8 +10515,8 @@ AtomNum,"Please generate a molecule with 16 carbon atoms, 4 nitrogen atoms, and BondNum,"Please generate a molecule composed of 21 single bonds, 1 double bond, 5 rotatable bonds, and 5 aromatic bonds.",CC1CCC(C)[NH+]1CCN1CCN(C(=O)NCc2nnn(C)n2)CC1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 1 halo group.",COC1CCC2(OC)CCN(C(=O)C[NH+](C)Cc3ccc(F)cc3)C2C1 AddComponent,Add a amine to the molecule NC(=S)N=Nc1c2ccccc2c2nc3no[nH]c3nc12.,NC(=S)N=Nc1c2nc3[nH]onc3nc2c2cccc(N)c12 -SubComponent,Substitute a CN(C)c1ncnc2c(NC3OC(CO)C(O)C3O)ncnc12 in the molecule hydroxyl with a carboxyl.,CN(C)c1ncnc2c(NC3OC(CC(=O)[OH])C(O)C3O)ncnc12 -DelComponent,Modify the molecule benzene ring by removing a CC[NH2+]C(CC[NH+]1CCCSCC1)c1cccc(Cl)c1Cl.,CC[NH2+]C(Cl)(Cl)CC[NH+]1CCCSCC1 +SubComponent,Substitute a hydroxyl in the molecule with a carboxyl.,CN(C)c1ncnc2c(NC3OC(CC(=O)[OH])C(O)C3O)ncnc12 +DelComponent,Modify the molecule CC[NH2+]C(CC[NH+]1CCCSCC1)c1cccc(Cl)c1Cl by removing a benzene ring.,CC[NH2+]C(Cl)(Cl)CC[NH+]1CCCSCC1 LogP,Modify the molecule O=S(=O)([O-])SCC[NH2+]CCCCCCCOc1ccc(I)cn1 to decrease its LogP value.,O=S(=O)([O-])SCC[NH2+]CCCCCCCOc1ccccn1 MR,Optimize the molecule CC(C)(C#N)CNCc1ccc(S(C)(=O)=O)cc1 to have a lower MR value.,CC(C)(CNCc1ccc(S(C)(=O)=O)cc1)NO QED,Modify the molecule O=C(C1CC12CCCC2)N1CCCCC([NH+]2CCCC2)C1 to decrease its QED value.,C1CCC2C(C([NH+]3CCCC3)C1)C21CCCC1 @@ -10524,8 +10524,8 @@ AtomNum,"The molecule contains 14 carbon atoms, 4 oxygen atoms, and 3 nitrogen a BondNum,"There is a molecule composed of 12 single bonds, 2 double bonds, 6 rotatable bonds, and 6 aromatic bonds.",C[NH2+]Cc1cc(S(=O)(=O)N(C)C(C)C(C)C)ccc1C FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 amine group, and 4 halo groups.",Cc1ccccc1Nc1cc(Cl)nc(-c2cccc(C(F)(F)F)c2)n1 AddComponent,Modify the molecule CN(C)c1ccc(C=Cc2cc[n+](-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 by adding a hydroxyl.,CN(C)c1ccc(C=Cc2cc[n+](-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1O -SubComponent,Please substitute a COc1ccc(-n2ncc3c2CC(C)(C)CC3[NH2+]Cc2cc(Cl)c(O)c(OC)c2)cc1 in the molecule halo with a hydroxyl.,COc1ccc(-n2ncc3c2CC(C)(C)CC3[NH2+]Cc2cc(O)c(O)c(OC)c2)cc1 -DelComponent,Modify the molecule halo by removing a CC(CF)OC(=O)c1ccco1.,CC(C)OC(=O)c1ccco1 +SubComponent,Please substitute a halo in the molecule COc1ccc(-n2ncc3c2CC(C)(C)CC3[NH2+]Cc2cc(Cl)c(O)c(OC)c2)cc1 with a hydroxyl.,COc1ccc(-n2ncc3c2CC(C)(C)CC3[NH2+]Cc2cc(O)c(O)c(OC)c2)cc1 +DelComponent,Modify the molecule CC(CF)OC(=O)c1ccco1 by removing a halo.,CC(C)OC(=O)c1ccco1 LogP,Please modify the molecule CN(CCC1(O)C[NH2+]C1)C(=O)OC(C)(C)C to increase its LogP value.,CC(=O)C1(CCN(C)C(=O)OC(C)(C)C)C[NH2+]C1 MR,Modify the molecule CN1CCCCCC(O)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc21 to have a higher MR value.,CN1CCCCCC(S)c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc21 QED,Modify the molecule O=C(Nc1ccccc1F)N1CCCC1c1cccs1 to have a lower QED value.,O=C(Nc1ccccc1F)N1C(c2ccccc2)CCC1c1cccs1 @@ -10534,7 +10534,7 @@ BondNum,"Please generate a molecule consisting 14 single bonds, 7 rotatable bond FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 3 amine groups, and 1 sulfone group.",CNS(=O)(=O)c1ccc([O-])c(Nc2cc(Nc3ccc(-n4cccn4)cc3)ncn2)c1 AddComponent,Modify the molecule CCC(O)c1ccc(N(CC(C)C)C(C)C)cc1 by adding a hydroxyl.,CCC(O)c1ccc(N(CC(C)C)C(C)(C)O)cc1 SubComponent,Substitute a halo in the molecule [NH3+]C1(C(=O)NC(Cc2ccccc2)C(F)(F)F)CC1 with a hydroxyl.,[NH3+]C1(C(=O)NC(Cc2ccccc2)C(O)(F)F)CC1 -DelComponent,Please remove a COc1ccc(C[NH2+]Cc2ccccc2N2CCCCC2)cc1OC from the molecule benzene ring.,COc1ccc(C[NH2+]CN2CCCCC2)cc1OC +DelComponent,Please remove a benzene ring from the molecule COc1ccc(C[NH2+]Cc2ccccc2N2CCCCC2)cc1OC.,COc1ccc(C[NH2+]CN2CCCCC2)cc1OC LogP,Modify the molecule CCOC(Cn1cc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)nn1)OCC to decrease its LogP value.,CCOC(Cn1cc(C(=O)Nc2nc(OC)c(C)s2)nn1)OCC MR,Modify the molecule CCOC(=O)CC(=O)c1cccc(-c2ccsc2)c1 to have a lower MR value.,CCOC(=O)CC(=O)c1ccsc1 QED,Please optimize the molecule CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NC3CCOc4ccccc43)cnc21 to have a lower QED value.,CCCn1c(=O)[nH]c(=O)c2cc(C(=O)NC3CCOc4cc(-c5ccccc5)ccc43)cnc21 @@ -10542,7 +10542,7 @@ AtomNum,"There is a molecule consisting of 14 carbon atoms, 3 oxygen atoms, 4 ni BondNum,"The molecule contains 15 single bonds, 1 double bond, 7 rotatable bonds, and 12 aromatic bonds.",C[NH+](CCC(=O)N1CCN(c2ccccc2)CC1)CCc1ccncc1 FunctionalGroup,"Please generate a molecule composed of 1 amide group, and 1 sulfone group.",CCOC(CC(=CC(N)=O)S(C)(=O)=O)OCC AddComponent,Add a benzene ring to the molecule Cc1ncc2c(N)sc(C(=O)CO)c2n1.,Nc1sc(C(=O)CO)c2nc(Cc3ccccc3)ncc12 -SubComponent,Modify the molecule hydroxyl by substituting a CCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1N with a nitro.,CCc1ccc(S(=O)(=O)NCC(C)(C)NO)cc1N +SubComponent,Modify the molecule CCc1ccc(S(=O)(=O)NCC(C)(C)O)cc1N by substituting a hydroxyl with a nitro.,CCc1ccc(S(=O)(=O)NCC(C)(C)NO)cc1N DelComponent,Please remove a halo from the molecule O=C(CSc1ncnc2nc[nH]c12)c1cccc(C2CC2(Cl)Cl)c1.,O=C(CSc1ncnc2nc[nH]c12)c1cccc(C2CC2Cl)c1 LogP,Modify the molecule Cc1cc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)N1CCN(CCC(F)(F)F)C1 to have a lower LogP value.,Cc1cc(C2=NOC(c3cc(O)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)N1CCN(CCC(F)(F)F)C1 MR,Please modify the molecule CN1CCN(CC=O)c2ccc(C(F)(F)F)cc21 to decrease its MR value.,CN1CCNc2ccc(C(F)(F)F)cc21 @@ -10551,8 +10551,8 @@ AtomNum,The molecule has 17 carbon atoms.,C1=C2c3ccccc3-c3cccc(c32)CCC1 BondNum,"There is a molecule composed of 7 single bonds, 2 rotatable bonds, and 6 aromatic bonds.",Clc1cncc(OC2CC2)c1Cl FunctionalGroup,"Please generate a molecule with 2 thioether groups, and 1 sulfide group.",Cc1ccc2c(c1)c(C[NH2+]C1CCSC1)nn2C AddComponent,Add a hydroxyl to the molecule Brc1ccc(C[NH+]2CC3C[NH2+]CC3C2)s1.,OC1C2C[NH2+]CC2C[NH+]1Cc1ccc(Br)s1 -SubComponent,Modify the molecule halo by substituting a [C-]#[N+]C(=O)c1ccc(OCCCCCC)c(Cl)c1Cl with a nitrile.,[C-]#[N+]C(=O)c1ccc(OCCCCCC)c(C#N)c1Cl -DelComponent,Remove a O=C(NNc1ccccc1[N+](=O)[O-])c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 from the molecule amide.,O=[N+]([O-])c1ccccc1Nn1n(-c2ccc(F)cc2)c(-c2cccs2)n-1 +SubComponent,Modify the molecule [C-]#[N+]C(=O)c1ccc(OCCCCCC)c(Cl)c1Cl by substituting a halo with a nitrile.,[C-]#[N+]C(=O)c1ccc(OCCCCCC)c(C#N)c1Cl +DelComponent,Remove a amide from the molecule O=C(NNc1ccccc1[N+](=O)[O-])c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.,O=[N+]([O-])c1ccccc1Nn1n(-c2ccc(F)cc2)c(-c2cccs2)n-1 LogP,Modify the molecule CC(C)(c1ncc(-c2ccc(Cl)cn2)o1)N1CC[NH+](CC(O)CC(Cc2ccccc2)C(=O)NC2c3ccccc3OCC2O)C(C(=O)NCC(F)(F)F)C1 to increase its LogP value.,CC(C)(c1ncc(-c2ccc(Cl)cn2)o1)N1CC[NH+](CC(F)CC(Cc2ccccc2)C(=O)NC2c3ccccc3OCC2O)C(C(=O)NCC(F)(F)F)C1 MR,Modify the molecule CNc1cc(CC2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)nc(C)n1 to decrease its MR value.,Cc1cc(CC2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)nc(C)n1 QED,Modify the molecule CCN(C(=O)[O-])C(c1ccc(OC)cc1)C(C=O)C(C)C to have a higher QED value.,CCN(C(=O)[O-])C(c1ccc(OC)cc1)C(C)C @@ -10560,7 +10560,7 @@ AtomNum,"The molecule has 14 carbon atoms, 2 oxygen atoms, 2 nitrogen atoms, and BondNum,"The molecule is composed of 14 single bonds, 3 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",Cc1cccc(C(=O)N2CCCC(C)(C(=O)[O-])C2)c1[N+](=O)[O-] FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amine group, and 1 nitrile group.",N#Cc1[nH]ncc1-c1cnc(Nc2ccc(N3CCOCC3)cc2)c2nccn12 AddComponent,Modify the molecule CCCC(=O)N1CCC(N2CC(C(=O)[O-])CC2=O)CC1 by adding a amine.,NCCCC(=O)N1CCC(N2CC(C(=O)[O-])CC2=O)CC1 -SubComponent,Modify the molecule halo by substituting a COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1c(C)ccc2ccccc12 with a carboxyl.,COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(C(=O)[OH])c1OCc1c(C)ccc2ccccc12 +SubComponent,Modify the molecule COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCc1c(C)ccc2ccccc12 by substituting a halo with a carboxyl.,COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(C(=O)[OH])c1OCc1c(C)ccc2ccccc12 DelComponent,Remove a amide from the molecule COCC(C)n1c(SCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)nc2ccccc2c1=O.,COCC(C)n1c(SCC2([NH+]3CCOCC3)CCCCC2)nc2ccccc2c1=O LogP,Modify the molecule O=C(Nc1ccc(F)cc1F)C1(c2cc(-c3ccccc3F)on2)CC1 to have a lower LogP value.,O=C(Nc1ccc(O)cc1F)C1(c2cc(-c3ccccc3F)on2)CC1 MR,Please modify the molecule Cc1cccc(C([NH3+])CC[NH+](C)CC2(O)CCCC2)c1 to decrease its MR value.,Cc1cccc(C([NH3+])CC[NH+](C)CC2CCCC2)c1 @@ -10569,7 +10569,7 @@ AtomNum,"The molecule consists of 8 carbon atoms, 3 oxygen atoms, and 1 nitrogen BondNum,"The molecule contains 13 single bonds, 3 rotatable bonds, and 6 aromatic bonds.",COc1ccc(OC)c(C2([NH3+])CCCCCC2)c1 FunctionalGroup,The molecule is composed of and 1 hydroxyl group.,CC1CC(O)CN(C(=O)NC2CCC3CCCC3C2)C1 AddComponent,Modify the molecule CN(Cc1ccc(OC(F)F)cc1)C(=S)NCCc1ccccc1 by adding a carboxyl.,CN(Cc1ccc(OC(F)F)c(C(=O)O)c1)C(=S)NCCc1ccccc1 -SubComponent,Modify the molecule halo by substituting a CC1OCCC1NS(=O)(=O)c1cc(Br)ccc1N with a hydroxyl.,CC1OCCC1NS(=O)(=O)c1cc(O)ccc1N +SubComponent,Modify the molecule CC1OCCC1NS(=O)(=O)c1cc(Br)ccc1N by substituting a halo with a hydroxyl.,CC1OCCC1NS(=O)(=O)c1cc(O)ccc1N DelComponent,Please remove a amide from the molecule CC([NH2+]CCCC(N)=O)c1ccc(C(=O)[O-])o1.,CC[NH2+]C(C)c1ccc(C(=O)[O-])o1 LogP,Modify the molecule Cc1nc(C)n2cccc(C(N)=[NH+]O)c12 to have a higher LogP value.,CC(=O)[NH+]=C(N)c1cccn2c(C)nc(C)c12 MR,Optimize the molecule Fc1c(F)c(F)c(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)c(F)c1F to have a higher MR value.,Fc1cc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)c(F)c(F)c1F @@ -10579,7 +10579,7 @@ BondNum,"Please generate a molecule with 14 single bonds, 2 double bonds, and 6 FunctionalGroup,"There is a molecule composed of 1 ketone group, 1 nitrile group, and 1 sulfide group.",CCC(C#N)C(=O)c1sccc1C AddComponent,Please add a benzene ring to the molecule [NH3+]CCc1nc2ccc(NCC3CCC3)nn2c1Br.,[NH3+]CCc1nc2cc(-c3ccccc3)c(NCC3CCC3)nn2c1Br SubComponent,Please substitute a halo in the molecule O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cc2nc3cc(Cl)cc(Cl)c3o2)cc1 with a carboxyl.,O=C(COc1ccc(C(=O)[OH])cc1Cl)Nc1ccc(Cc2nc3cc(Cl)cc(Cl)c3o2)cc1 -DelComponent,Modify the molecule halo by removing a O=C(NC(CCn1cncn1)c1ccccc1)c1cncc(Cl)c1.,O=C(NC(CCn1cncn1)c1ccccc1)c1cccnc1 +DelComponent,Modify the molecule O=C(NC(CCn1cncn1)c1ccccc1)c1cncc(Cl)c1 by removing a halo.,O=C(NC(CCn1cncn1)c1ccccc1)c1cccnc1 LogP,Modify the molecule COCC[NH2+]CC(Cc1ccc(Cl)cc1)C1CCC1 to decrease its LogP value.,COCC[NH2+]CC(Cc1ccc(O)cc1)C1CCC1 MR,Please modify the molecule Cc1nn(C)c(C)c1CCC(=O)Nc1ncc(C2CC[NH2+]CC2)s1 to increase its MR value.,Cc1nn(CO)c(C)c1CCC(=O)Nc1ncc(C2CC[NH2+]CC2)s1 QED,Optimize the molecule C[NH+]1CCC(C#N)(NC(=O)c2cccc(Br)n2)CC1 to have a higher QED value.,C[NH+]1CCC(NC(=O)c2cccc(Br)n2)CC1 @@ -10596,8 +10596,8 @@ AtomNum,"Please generate a molecule consisting 29 carbon atoms, 8 nitrogen atoms BondNum,"There is a molecule with 35 single bonds, 6 double bonds, 7 rotatable bonds, and 17 aromatic bonds.",Cc1cc(C(=O)NC2CCCNC(=O)C3CC(O)CN3C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(Cc3ccccc3)NC2=O)sc1-c1ccccc1 FunctionalGroup,The molecule contains and 2 benzene ring groups.,C=C(CC)c1ccc(OCc2ccccc2)cc1 AddComponent,Please add a nitrile to the molecule COc1cccc(-c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3ccc(C)cc3)c2)c1C(=O)[O-].,COc1cccc(-c2ccc(N(CC(C)C)CC(C)(C)C#N)c(NC(=O)Nc3ccc(C)cc3)c2)c1C(=O)[O-] -SubComponent,Please substitute a O=C1C(=O)C2CCC(Br)C3C(Br)CCC1C23 in the molecule halo with a hydroxyl.,O=C1C(=O)C2CCC(Br)C3C(O)CCC1C23 -DelComponent,Modify the molecule halo by removing a Cc1c(NC(=O)c2ccc(C=O)cn2)cccc1-c1cccc(NC(=O)c2ccc(C=O)cn2)c1Cl.,Cc1c(NC(=O)c2ccc(C=O)cn2)cccc1-c1cccc(NC(=O)c2ccc(C=O)cn2)c1 +SubComponent,Please substitute a halo in the molecule O=C1C(=O)C2CCC(Br)C3C(Br)CCC1C23 with a hydroxyl.,O=C1C(=O)C2CCC(Br)C3C(O)CCC1C23 +DelComponent,Modify the molecule Cc1c(NC(=O)c2ccc(C=O)cn2)cccc1-c1cccc(NC(=O)c2ccc(C=O)cn2)c1Cl by removing a halo.,Cc1c(NC(=O)c2ccc(C=O)cn2)cccc1-c1cccc(NC(=O)c2ccc(C=O)cn2)c1 LogP,Optimize the molecule CCC(=O)NCC1CCc2ccccc2N1 to have a higher LogP value.,CCC1CCc2ccccc2N1 MR,Modify the molecule Cc1ccc(C(=O)N2CC3C(NC(=O)COc4ccccc4)C(=O)N3C2C(=O)OCc2ccccc2)cc1 to decrease its MR value.,COC(=O)C1N(C(=O)c2ccc(C)cc2)CC2C(NC(=O)COc3ccccc3)C(=O)N21 QED,Optimize the molecule Cc1ccc(F)c(CC[NH3+])c1F to have a higher QED value.,Cc1ccc(C#N)c(CC[NH3+])c1F @@ -10614,8 +10614,8 @@ AtomNum,"There is a molecule consisting of 16 carbon atoms, 1 oxygen atom, and 2 BondNum,"There is a molecule with 12 single bonds, 3 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",COc1ccc(S(=O)(=O)NCC(C)C)cc1NC(=O)c1cccc(Cl)c1 FunctionalGroup,"There is a molecule with 1 benzene ring group, and 2 halo groups.",Cn1c(=O)c(Br)c(-c2ccc(F)cc2)c2ccccc21 AddComponent,Please add a hydroxyl to the molecule COc1cc(CN(CC(=O)[O-])C(=O)c2cnc(C(C)C)s2)cc(OC)c1.,COc1cc(CN(CC(=O)[O-])C(=O)c2sc(C(C)C)nc2O)cc(OC)c1 -SubComponent,Modify the molecule halo by substituting a COc1c(Cl)cc(C(F)(F)F)cc1Cl with a thiol.,COc1c(S)cc(C(F)(F)F)cc1Cl -DelComponent,Please remove a CCC(C)c1ccc(C(CC)NC(=O)c2cc(C(F)(F)F)[nH]n2)cc1 from the molecule amide.,CCC(C)c1ccc(C(CC)n2[nH]c(C(F)(F)F)c-2)cc1 +SubComponent,Modify the molecule COc1c(Cl)cc(C(F)(F)F)cc1Cl by substituting a halo with a thiol.,COc1c(S)cc(C(F)(F)F)cc1Cl +DelComponent,Please remove a amide from the molecule CCC(C)c1ccc(C(CC)NC(=O)c2cc(C(F)(F)F)[nH]n2)cc1.,CCC(C)c1ccc(C(CC)n2[nH]c(C(F)(F)F)c-2)cc1 LogP,Modify the molecule CCOc1cc(C(C)(C)C)ccc1C1[NH2+]CCN(C(=O)N2C=[NH+]C(c3ccc(F)cc3)C2c2ccc(F)cc2)C1=O to decrease its LogP value.,CCOc1cc(C(C)(C)C)ccc1C1[NH2+]CCN(C(=O)N2C=[NH+]C(c3ccc(C(=O)[OH])cc3)C2c2ccc(F)cc2)C1=O MR,Modify the molecule Cc1cccc(CNC(=O)N(Cc2ccccc2)CC(C)(C)O)c1 to increase its MR value.,Cc1cccc(CNC(=O)N(Cc2ccccc2)CC(C)(O)CC(=O)O)c1 QED,Modify the molecule O=C(C[NH+]1CCC(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)CC1)Nc1ccccc1 to decrease its QED value.,O=C(C[NH+]1CCC(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)CC1)Nc1ccccc1-c1ccccc1 @@ -10632,7 +10632,7 @@ AtomNum,"Please generate a molecule composed of 20 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule composed of 18 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",C[NH+]=C(NCc1cccc(N2CC=CC2)c1)NC1CCC(C)CC1 FunctionalGroup,"The molecule contains 1 amide group, 1 halo group, and 1 sulfide group.",O=C(Nc1nnc(-c2ccco2)o1)c1ccc(Cl)s1 AddComponent,Please add a benzene ring to the molecule Cc1cc(C[NH+](C)CC(O)c2ccc(F)cc2C)no1.,Cc1cc(C[NH+](C)CC(O)c2cc(-c3ccccc3)c(F)cc2C)no1 -SubComponent,Please substitute a OCCN(CCO)c1nc2ccccc2s1 in the molecule hydroxyl with a nitrile.,N#CCCN(CCO)c1nc2ccccc2s1 +SubComponent,Please substitute a hydroxyl in the molecule OCCN(CCO)c1nc2ccccc2s1 with a nitrile.,N#CCCN(CCO)c1nc2ccccc2s1 DelComponent,Remove a amine from the molecule CC(Nc1nccc(C(=O)[O-])c1F)c1nncn1C.,CC(c1nccc(C(=O)[O-])c1F)c1nncn1C LogP,Optimize the molecule O=C(NC1CCCOC1)C1CCc2cccnc21 to have a higher LogP value.,c1cnc2c(c1)CC2C1CCCOC1 MR,Optimize the molecule O=S(=O)(c1ccc(Br)cc1)c1ccc(-c2n[nH]c(=S)s2)cc1 to have a lower MR value.,O=S(=O)(c1ccccc1)c1ccc(-c2n[nH]c(=S)s2)cc1 @@ -10641,8 +10641,8 @@ AtomNum,"There is a molecule with 16 carbon atoms, 1 oxygen atom, and 3 nitrogen BondNum,"The molecule consists of 21 single bonds, 1 double bond, 6 rotatable bonds, and 6 aromatic bonds.",Cc1ncc(NC(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)c(C2CC2)n1 FunctionalGroup,There is a molecule with and 2 amide groups.,CC(C)C1CCC([NH+]2CCN(CC(=O)NCC(=O)N3CCCC3)CC2)CC1 AddComponent,Please add a benzene ring to the molecule CCCCCc1ccc(C2CCC(C3SCC(CCCC)CS3)CC2)c(C)c1.,CCCCC1CSC(C2CCC(c3ccc(CC(CCC)c4ccccc4)cc3C)CC2)SC1 -SubComponent,Modify the molecule halo by substituting a COC(=O)c1ccc(-c2c3nc(c(C(F)(F)F)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(C(F)(F)F)c4nc2C=C4)C=C3)cc1 with a nitro.,COC(=O)c1ccc(-c2c3nc(c(C(F)(F)F)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(C(F)(F)NO)c4nc2C=C4)C=C3)cc1 -DelComponent,Modify the molecule halo by removing a Cc1ncc(CNC(=O)CCl)s1.,CC(=O)NCc1cnc(C)s1 +SubComponent,Modify the molecule COC(=O)c1ccc(-c2c3nc(c(C(F)(F)F)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(C(F)(F)F)c4nc2C=C4)C=C3)cc1 by substituting a halo with a nitro.,COC(=O)c1ccc(-c2c3nc(c(C(F)(F)F)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4ccc([nH]4)c(C(F)(F)NO)c4nc2C=C4)C=C3)cc1 +DelComponent,Modify the molecule Cc1ncc(CNC(=O)CCl)s1 by removing a halo.,CC(=O)NCc1cnc(C)s1 LogP,Modify the molecule CCC(=O)Nc1ccc(C)c(NC(=O)CCSc2ccc(C)c(C)c2)c1 to increase its LogP value.,CCC(=O)Nc1ccc(C)c(CSc2ccc(C)c(C)c2)c1 MR,Please modify the molecule CCCCc1nnc(SCc2ccc(C)cc2C)n1N=Cc1ccccc1OCc1ccccc1 to decrease its MR value.,CCCCc1nnc(SCc2ccc(C)cc2C)n1N=Cc1ccccc1OC QED,Please modify the molecule COc1ccc(NC(=O)c2cc(-c3ccco3)n(C)n2)cc1C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCC[NH3+] to increase its QED value.,CON(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCC[NH3+])C(=O)c1cc(-c2ccco2)n(C)n1 @@ -10650,8 +10650,8 @@ AtomNum,"There is a molecule consisting of 18 carbon atoms, 2 oxygen atoms, and BondNum,"Please generate a molecule consisting 10 single bonds, 4 rotatable bonds, and 11 aromatic bonds.",C[NH2+]C1CCCc2c(OCc3nccs3)cccc21 FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 ester group.",C=C(CC=CC(=O)[O-])C(=O)OCc1ccccc1 AddComponent,Add a benzene ring to the molecule Cc1ccc2c(c1)NC(C1CC1)CC(=O)N2.,Cc1ccc2c(c1-c1ccccc1)NC(C1CC1)CC(=O)N2 -SubComponent,Please substitute a CC(C)[NH2+]Cc1ccccc1-c1c(F)cccc1F in the molecule halo with a hydroxyl.,CC(C)[NH2+]Cc1ccccc1-c1c(O)cccc1F -DelComponent,Remove a Cc1ccccc1-n1nc(C[NH3+])cc1-c1ccccc1Cl from the molecule halo.,Cc1ccccc1-n1nc(C[NH3+])cc1-c1ccccc1 +SubComponent,Please substitute a halo in the molecule CC(C)[NH2+]Cc1ccccc1-c1c(F)cccc1F with a hydroxyl.,CC(C)[NH2+]Cc1ccccc1-c1c(O)cccc1F +DelComponent,Remove a halo from the molecule Cc1ccccc1-n1nc(C[NH3+])cc1-c1ccccc1Cl.,Cc1ccccc1-n1nc(C[NH3+])cc1-c1ccccc1 LogP,Modify the molecule CCCCC(CCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)[NH+]1CCCC1 to decrease its LogP value.,CCCCC(CCCCC(=O)N1c2ncccc2-c12cccc-2)[NH+]1CCCC1 MR,Modify the molecule Cn1cc(I)c(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)n1 to have a lower MR value.,Cn1cc(C#N)c(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)n1 QED,Modify the molecule COc1ccc(C)cc1C(O)CN1C(=O)CC(C)(C)C1=O to decrease its QED value.,COc1ccc(C)cc1C(CN1C(=O)CC(C)(C)C1=O)C(=O)[OH] @@ -10660,7 +10660,7 @@ BondNum,"There is a molecule composed of 23 single bonds, 1 double bond, 3 rotat FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, and 4 amine groups.",C=C(CCC[NH+]1CCC(CCCOc2ccc(C(N)=[NH2+])cc2)CC1)c1ccc(C(N)=[NH2+])cc1 AddComponent,Modify the molecule Cc1cc2c(nc1CCCCOC1CC[NH+](C(C(=O)[O-])c3ccccc3)C1)NCCC2 by adding a hydroxyl.,Cc1cc2c(nc1CCCCOC1CC[NH+](C(C(=O)[O-])c3cccc(O)c3)C1)NCCC2 SubComponent,Substitute a halo in the molecule O=C(NCCCCCCCl)Nc1ccc(-c2ccc(NC(=O)NCCCCCCCl)cc2)cc1 with a aldehyde.,CC(=O)CCCCCCNC(=O)Nc1ccc(-c2ccc(NC(=O)NCCCCCCCl)cc2)cc1 -DelComponent,Remove a C[NH2+]C1CN(c2c(C)cccc2C)C(C)(C)C1 from the molecule benzene ring.,CCN1CC([NH2+]C)CC1(C)C +DelComponent,Remove a benzene ring from the molecule C[NH2+]C1CN(c2c(C)cccc2C)C(C)(C)C1.,CCN1CC([NH2+]C)CC1(C)C LogP,Please optimize the molecule CC(C)N(CC(F)(F)F)S(=O)(=O)N1CCC(C(=O)[O-])CC1 to have a lower LogP value.,CC(C)N(CC(F)(F)C(=O)[OH])S(=O)(=O)N1CCC(C(=O)[O-])CC1 MR,Please modify the molecule CC1CC(Nc2ncccc2Cl)CS1 to increase its MR value.,CC1CC(Nc2nccc(O)c2Cl)CS1 QED,Modify the molecule Cc1c(Cl)cccc1NC(=O)CCC(=O)NNC(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1 to decrease its QED value.,Cc1c(S)cccc1NC(=O)CCC(=O)NNC(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1 @@ -10668,7 +10668,7 @@ AtomNum,"The molecule consists of 17 carbon atoms, 1 oxygen atom, 3 nitrogen ato BondNum,"The molecule consists of 15 single bonds, 1 double bond, 3 rotatable bonds, and 12 aromatic bonds.",CC(=O)N1CCN(c2nccc(Nc3cccc(C(F)(F)F)c3)n2)CC1 FunctionalGroup,Please generate a molecule consisting and 1 amine group.,Cc1cc(NCCn2cnc(C(=O)[O-])c2)n2ncnc2c1 AddComponent,Add a nitrile to the molecule Cc1cc(-c2cnc(C(=O)N3CCN(S(=O)(=O)c4[nH]c5ccc(Cl)cc5c4O)CC3)nc2)ccn1.,Cc1cc(-c2cnc(C(=O)N3CCN(S(=O)(=O)c4[nH]c5cc(C#N)c(Cl)cc5c4O)CC3)nc2)ccn1 -SubComponent,Substitute a O=C([O-])CCc1ccc(I)c(F)c1 in the molecule halo with a hydroxyl.,O=C([O-])CCc1ccc(O)c(F)c1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,O=C([O-])CCc1ccc(O)c(F)c1 DelComponent,Modify the molecule Cc1ccc(C)c(C=C2CC[NH2+]CC2)c1 by removing a benzene ring.,CCC=C1CC[NH2+]CC1 LogP,Modify the molecule CN(C(=O)CCCS(=O)c1ccc2c(c1)CN1C(=[NH+]C(=O)C1(C)C)N2)C1CCCCC1 to have a higher LogP value.,CCC1NCc2cc(S(=O)CCCC(=O)N(C)C3CCCCC3)ccc2N1 MR,Modify the molecule CC(=O)c1sc(NCCC2CC[NH+](C)CC2)nc1C(=O)[O-] to have a lower MR value.,CC(=O)c1sc(CCC2CC[NH+](C)CC2)nc1C(=O)[O-] @@ -10686,7 +10686,7 @@ AtomNum,"Please generate a molecule with 21 carbon atoms, 3 oxygen atoms, and 4 BondNum,There is a molecule with 12 single bonds.,CC1C(O)CC(C)(C)N([O-])C1C FunctionalGroup,"Please generate a molecule with 1 halo group, and 1 nitrile group.",COCC(Cn1c(C(C)Cl)nc2c(C#N)cccc21)OC AddComponent,Modify the molecule C=CCN1C(=O)C2(OC(CCn3cc(CCO)nn3)C(C(C)(C)c3ccc(OC)cc3)C2C)c2cc(N3CCCCC3=O)ccc21 by adding a benzene ring.,C=CCN1C(=O)C2(OC(C(Cn3cc(CCO)nn3)c3ccccc3)C(C(C)(C)c3ccc(OC)cc3)C2C)c2cc(N3CCCCC3=O)ccc21 -SubComponent,Modify the molecule nitrile by substituting a CCOC(=O)c1cc(CCC#N)cc(OC)c1 with a thiol.,CCOC(=O)c1cc(CCS)cc(OC)c1 +SubComponent,Modify the molecule CCOC(=O)c1cc(CCC#N)cc(OC)c1 by substituting a nitrile with a thiol.,CCOC(=O)c1cc(CCS)cc(OC)c1 DelComponent,Please remove a benzene ring from the molecule BP(c1ccccc1C)c1ccccc1Cc1ccc(OC)cc1.,BP(C)c1ccccc1Cc1ccc(OC)cc1 LogP,Modify the molecule NN=NC(=[NH+]c1cccc(Cl)c1F)c1cc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cnc1N to decrease its LogP value.,NN=NC(=[NH+]c1cccc(NO)c1F)c1cc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cnc1N MR,Optimize the molecule Cc1cccc(COc2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4C)C3=O)cc2Cl)c1 to have a lower MR value.,Cc1cccc(COc2ccc(C=C3C(=O)NC(=O)N(c4ccc(C)cc4C)C3=O)cc2)c1 @@ -10695,7 +10695,7 @@ AtomNum,"Please generate a molecule consisting 14 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule consisting 8 single bonds, 4 rotatable bonds, and 12 aromatic bonds.",Cc1ccccc1COc1cc(F)ccc1B(O)O FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 1 sulfide group.",Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CC1OCCc2ccsc21 AddComponent,Modify the molecule CCNC(NC1CCCC(C(=O)NC(C)C)C1)=[NH+]CCc1nc(C(C)C)no1 by adding a hydroxyl.,CCNC(NC1CCCC(C(=O)NC(C)C)C1O)=[NH+]CCc1nc(C(C)C)no1 -SubComponent,Modify the molecule nitrile by substituting a CCCOc1ncccc1CNC(=O)CCc1c(C)nc2c(C#N)cnn2c1C with a hydroxyl.,CCCOc1ncccc1CNC(=O)CCc1c(C)nc2c(O)cnn2c1C +SubComponent,Modify the molecule CCCOc1ncccc1CNC(=O)CCc1c(C)nc2c(C#N)cnn2c1C by substituting a nitrile with a hydroxyl.,CCCOc1ncccc1CNC(=O)CCc1c(C)nc2c(O)cnn2c1C DelComponent,Remove a amide from the molecule CN1C(=O)Cc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21.,Cc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 LogP,Modify the molecule Cc1c(C)c2c(c(C)c1N1C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C1=O)CCC2(C)C to decrease its LogP value.,Cc1c(C)c2c(c(C)c1N1C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)S)cc3C1=O)CCC2(C)C MR,Optimize the molecule CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)Oc1ccc(CCl)cc1 to have a higher MR value.,CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)Oc1ccc(CCl)c(-c2ccccc2)c1 @@ -10704,8 +10704,8 @@ AtomNum,"The molecule consists of 18 carbon atoms, 3 oxygen atoms, 1 nitrogen at BondNum,"Please generate a molecule consisting 4 single bonds, 3 rotatable bonds, and 11 aromatic bonds.",NOCCc1ccnc2ccccc12 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amide group, and 5 halo groups.",Cc1ncc(C(=O)Nc2ccc(C[NH+]3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(C(F)F)nc2cccnn12 AddComponent,Modify the molecule CC(CC(N)=[NH+]O)[NH2+]CCCC(F)(F)F by adding a nitrile.,CC(CC(N)=[NH+]O)[NH2+]C(C#N)CCC(F)(F)F -SubComponent,Modify the molecule halo by substituting a O=C(NCC(c1c(F)cccc1Cl)[NH+]1CCCC1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1 with a hydroxyl.,O=C(NCC(c1c(O)cccc1Cl)[NH+]1CCCC1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1 -DelComponent,Modify the molecule benzene ring by removing a CC(OC(=O)Cc1csc(-c2ccsc2)n1)C(=O)Nc1ccc(C#N)cc1.,CC(OC(=O)Cc1csc(-c2ccsc2)n1)C(=O)NC#N +SubComponent,Modify the molecule O=C(NCC(c1c(F)cccc1Cl)[NH+]1CCCC1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1 by substituting a halo with a hydroxyl.,O=C(NCC(c1c(O)cccc1Cl)[NH+]1CCCC1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1 +DelComponent,Modify the molecule CC(OC(=O)Cc1csc(-c2ccsc2)n1)C(=O)Nc1ccc(C#N)cc1 by removing a benzene ring.,CC(OC(=O)Cc1csc(-c2ccsc2)n1)C(=O)NC#N LogP,Modify the molecule O=C(OCC(Cl)(Cl)Cl)N1CC(CO)OCC1c1ccccc1 to decrease its LogP value.,O=C(OCC(Cl)Cl)N1CC(CO)OCC1c1ccccc1 MR,Optimize the molecule O=C(NCc1nncn1-c1ccc(F)cc1)c1cnc(OC2CCOC2)c(Cl)c1 to have a lower MR value.,O=C(NCc1nncn1-c1ccc(F)cc1)c1ccc(OC2CCOC2)nc1 QED,Modify the molecule CC(C)CNC(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(C(=O)N4CCCC(C)C4)cc3)CC2)ccc1Cl to have a lower QED value.,CC(C)CNC(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3ccc(C(=O)N4CCCC(C)C4)cc3)CC2)ccc1C(=O)[OH] @@ -10722,7 +10722,7 @@ AtomNum,"There is a molecule with 35 carbon atoms, 5 oxygen atoms, 6 nitrogen at BondNum,"The molecule is composed of 8 single bonds, 1 double bond, 1 rotatable bond, and 6 aromatic bonds.",Nc1cn(C2CC[NH2+]CC2)cnc1=O FunctionalGroup,"The molecule contains 1 benzene ring group, and 4 halo groups.",C[NH2+]C(C)c1ccc(N(CC(F)(F)F)C(C)C)cc1Cl AddComponent,Add a nitrile to the molecule N#CCCCC[NH+](CCCCC#N)CCOCCOCCOCCOCCO.,N#CCCCC[NH+](CCCCC#N)CCOCCOCCOCCOCC(O)C#N -SubComponent,Substitute a Cc1ccc(C2C([NH3+])CCCN2CC(C)C)cc1Cl in the molecule halo with a hydroxyl.,Cc1ccc(C2C([NH3+])CCCN2CC(C)C)cc1O +SubComponent,Substitute a halo in the molecule with a hydroxyl.,Cc1ccc(C2C([NH3+])CCCN2CC(C)C)cc1O DelComponent,Please remove a benzene ring from the molecule COc1cc(CN(C)C(=O)Nc2c(C)cccc2C)ccc1SC.,COC(SC)N(C)C(=O)Nc1c(C)cccc1C LogP,Optimize the molecule O=c1[nH]c(C[NH2+]Cc2ccc(O)cc2O)cs1 to have a lower LogP value.,O=c1[nH]c(C[NH2+]C(O)O)cs1 MR,Please optimize the molecule Cc1cc(C)cc(C(=O)NC2(CO)CC2)c1 to have a lower MR value.,Cc1cc(C)cc(C(=O)NC2(C)CC2)c1 @@ -10731,8 +10731,8 @@ AtomNum,"The molecule consists of 12 carbon atoms, 2 oxygen atoms, and 4 nitroge BondNum,"The molecule consists of 21 single bonds, 3 double bonds, 9 rotatable bonds, and 6 aromatic bonds.",CC(C)(C)OC(=O)CC(CCCCO)C(=O)N1C(=O)OCC1Cc1ccccc1 FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 nitro group, and 1 halo group.",Cc1nn(-c2ccc(Br)cc2)c(C)c1-c1cccc([N+](=O)[O-])c1 AddComponent,Modify the molecule CC1CCC(Nc2ccc([N+](=O)[O-])cc2Br)(C(=O)[O-])CC1 by adding a carboxyl.,CC1CCC(Nc2ccc([N+](=O)[O-])c(C(=O)O)c2Br)(C(=O)[O-])CC1 -SubComponent,Substitute a Cc1ccc(Cc2nc(Cl)c(I)c(C(C)(C)C)n2)cc1 in the molecule halo with a aldehyde.,CC(=O)c1nc(Cc2ccc(C)cc2)nc(C(C)(C)C)c1I -DelComponent,Please remove a COc1ccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1 from the molecule amine.,COc1ccc(Nc2nc(-c3ccccc3)c3cnn(C)c3n2)cc1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1nc(Cc2ccc(C)cc2)nc(C(C)(C)C)c1I +DelComponent,Please remove a amine from the molecule COc1ccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1.,COc1ccc(Nc2nc(-c3ccccc3)c3cnn(C)c3n2)cc1 LogP,Optimize the molecule Nc1cc(Cc2cc3c(NC(=O)Nc4cc(Cl)ccc4F)cccc3[nH]2)ccn1 to have a lower LogP value.,Nc1cc(Cc2cc3c(NC(=O)N(F)Cl)cccc3[nH]2)ccn1 MR,Please modify the molecule COc1cccc(N2CCC(CNC(=O)c3ccc(=O)n(C)c3)C2)c1 to decrease its MR value.,CON1CCC(CNC(=O)c2ccc(=O)n(C)c2)C1 QED,Modify the molecule O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cccs1 to increase its QED value.,O=C(Nc1ccc2c(c1)N([SH](=O)=O)CCC2)c1cccs1 @@ -10740,7 +10740,7 @@ AtomNum,"The molecule contains 45 carbon atoms, 5 oxygen atoms, and 7 nitrogen a BondNum,"The molecule consists of 7 single bonds, 1 double bond, 4 rotatable bonds, and 5 aromatic bonds.",CCn1nc(CSC)cc1C(=O)[O-] FunctionalGroup,"The molecule contains 1 benzene ring group, and 2 amide groups.",COc1cccc(C(=O)NCC2CCN(C(=O)C=Cc3ccco3)CC2)c1 AddComponent,Add a carboxyl to the molecule Cc1ccc(O)c(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1.,Cc1ccc(O)c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C(=O)O)c1 -SubComponent,Please substitute a [C-]#[N+]c1nc(Cl)c(Nc2ccccc2)nc1[N+]#[C-] in the molecule halo with a thiol.,[C-]#[N+]c1nc(S)c(Nc2ccccc2)nc1[N+]#[C-] +SubComponent,Please substitute a halo in the molecule [C-]#[N+]c1nc(Cl)c(Nc2ccccc2)nc1[N+]#[C-] with a thiol.,[C-]#[N+]c1nc(S)c(Nc2ccccc2)nc1[N+]#[C-] DelComponent,Please remove a benzene ring from the molecule CN(C)c1ccc(C=Cc2c(O)c(OC=O)c3ccccc3[n+]2C)cc1.,CN(C)C=Cc1c(O)c(OC=O)c2ccccc2[n+]1C LogP,Modify the molecule O=C(Cc1cccc([N+](=O)[O-])c1)Nc1sccc1C(=O)[O-] to decrease its LogP value.,O=[SH]c1cccc(CC(=O)Nc2sccc2C(=O)[O-])c1 MR,Optimize the molecule CCc1ccccc1N1C(=S)NC2CC1(C)Oc1c(OC)cccc12 to have a higher MR value.,CCc1ccccc1N1C(=S)NC2CC1(C)Oc1c2ccc(C#N)c1OC @@ -10750,7 +10750,7 @@ BondNum,"The molecule has 6 single bonds, 4 rotatable bonds, and 17 aromatic bon FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, and 2 halo groups.",COc1cc(C(=O)Nc2cnc(Cl)c(C)c2)ccc1F AddComponent,Please add a benzene ring to the molecule CN(NC(=O)c1cnc(OCC(F)(F)F)c(C2CCCC2)c1)c1ccccc1.,O=C(NN(Cc1ccccc1)c1ccccc1)c1cnc(OCC(F)(F)F)c(C2CCCC2)c1 SubComponent,Please substitute a halo in the molecule CCOc1ccc(C2=C(O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2coc3ccc(F)cc3c2=O)cc1OC with a thiol.,CCOc1ccc(C2=C(O)C(=O)N(c3ccc(OC(C)C)cc3)C2c2coc3ccc(S)cc3c2=O)cc1OC -DelComponent,Remove a CC(=O)c1cnn(C(C)(C)C)c(=O)c1-c1ccccc1 from the molecule benzene ring.,CC(=O)c1cnn(C(C)(C)C)c(=O)c1 +DelComponent,Remove a benzene ring from the molecule CC(=O)c1cnn(C(C)(C)C)c(=O)c1-c1ccccc1.,CC(=O)c1cnn(C(C)(C)C)c(=O)c1 LogP,Optimize the molecule CC(=O)OC1CC2CCC(C2)C1 to have a higher LogP value.,CC(=O)OC1CC2CC(C1)C(c1ccccc1)C2 MR,Please modify the molecule Clc1cccc2ccc3[nH+]c(Br)cn3c12 to decrease its MR value.,Brc1cn2c(ccc3ccccc32)[nH+]1 QED,Please optimize the molecule [NH3+]CC1(C[NH2+]Cc2ccc(F)c(Cl)c2)COC1 to have a lower QED value.,CC(=O)c1ccc(C[NH2+]CC2(C[NH3+])COC2)cc1Cl @@ -10758,7 +10758,7 @@ AtomNum,"There is a molecule composed of 21 carbon atoms, 2 oxygen atoms, and 2 BondNum,"The molecule contains 4 single bonds, and 11 aromatic bonds.",Cc1cc(Br)c2ncc(Br)c(Br)c2c1 FunctionalGroup,"There is a molecule consisting of 1 amide group, and 1 sulfide group.",CCOc1ccc2oc(C(=O)N(C)C(C)c3nc4ccccc4s3)c(C)c2c1 AddComponent,Modify the molecule Cc1ccc(OCc2ccc(C[NH+]3CCOC(CO)C3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C(=O)[O-])n2)c1 by adding a benzene ring.,Cc1ccc(OCc2ccc(C[NH+]3CCOC(CO)C3)cc2C#N)c(-c2csc(N3CC4CCC(C3)C4C(=O)[O-])n2)c1-c1ccccc1 -SubComponent,Substitute a C[NH2+]C(CC[NH+]1CCCC(O)C1)c1ccc(F)cn1 in the molecule hydroxyl with a halo.,C[NH2+]C(CC[NH+]1CCCC(I)C1)c1ccc(F)cn1 +SubComponent,Substitute a hydroxyl in the molecule with a halo.,C[NH2+]C(CC[NH+]1CCCC(I)C1)c1ccc(F)cn1 DelComponent,Remove a amine from the molecule NC(=S)c1ccc(-c2ccc(=O)[nH]n2)cc1.,O=c1ccc(-c2ccc(C=S)cc2)n[nH]1 LogP,Optimize the molecule CC(C)(CCl)S(=O)(=O)c1ncccn1 to have a lower LogP value.,CC(C)(C)S(=O)(=O)c1ncccn1 MR,Please optimize the molecule Cn1ccnc1C(NC(=O)C(C)(C)CCl)c1ccccc1 to have a higher MR value.,Cn1ccnc1C(O)(NC(=O)C(C)(C)CCl)c1ccccc1 @@ -10767,7 +10767,7 @@ AtomNum,"The molecule contains 24 carbon atoms, 5 oxygen atoms, 3 nitrogen atoms BondNum,"The molecule consists of 13 single bonds, 1 double bond, 7 rotatable bonds, and 5 aromatic bonds.",CC(C)OCCCNC(=O)c1cc(Br)cn1C(C)C FunctionalGroup,"Please generate a molecule consisting 5 halo groups, 1 thioether group, and 1 thiol group.",CC(C)(F)CC(CCCS)CC(C)(F)C(F)(F)F AddComponent,Add a aldehyde to the molecule CCn1cc(CC[NH3+])c2c(Cl)cccc21.,CCn1cc(C(C[NH3+])CC=O)c2c(Cl)cccc21 -SubComponent,Substitute a O=C([O-])c1ccc(Cl)cc1C(=O)Nc1ccc(Nc2ccccc2)cc1 in the molecule halo with a hydroxyl.,O=C([O-])c1ccc(O)cc1C(=O)Nc1ccc(Nc2ccccc2)cc1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,O=C([O-])c1ccc(O)cc1C(=O)Nc1ccc(Nc2ccccc2)cc1 DelComponent,Please remove a amine from the molecule COCCOc1ccc(S(=O)(=O)NCc2ccccc2COC(C)C)cc1C.,COCCOc1ccc(S(=O)(=O)Cc2ccccc2COC(C)C)cc1C LogP,Modify the molecule CCN1C(=O)CCCC([NH3+])C1c1ccc(F)cc1C to have a lower LogP value.,CCN1C(=O)CCCC([NH3+])C1c1ccc(O)cc1C MR,Optimize the molecule COC(C=Cc1ccccc1)C(C)C=CCO to have a higher MR value.,COC(C=Cc1ccccc1)C(C)C=CCI @@ -10785,7 +10785,7 @@ AtomNum,"There is a molecule with 20 carbon atoms, 2 oxygen atoms, 3 nitrogen at BondNum,"There is a molecule consisting of 16 single bonds, 5 double bonds, 7 rotatable bonds, and 17 aromatic bonds.",CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)ccc1OC(=O)c1ccco1 FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 ester group, 1 amide group, and 1 halo group.",CN(C(=O)c1ccc(Cl)cc1)C1CCC(c2ccc(CC[NH2+]CC(=O)OC(C)(C)C)cc2)CC1 AddComponent,Add a amine to the molecule O=C1CC2(CCSC2)C(=O)N1Cc1noc(C2CC2)n1.,NC1SCCC12CC(=O)N(Cc1noc(C3CC3)n1)C2=O -SubComponent,Modify the molecule halo by substituting a C#CC(OC(=O)C1C(C=C(Cl)C(F)(F)F)C1(C)C)C(F)=CC(F)(F)F with a aldehyde.,CC(=O)C(=CC1C(C(=O)OC(C#C)C(F)=CC(F)(F)F)C1(C)C)C(F)(F)F +SubComponent,Modify the molecule C#CC(OC(=O)C1C(C=C(Cl)C(F)(F)F)C1(C)C)C(F)=CC(F)(F)F by substituting a halo with a aldehyde.,CC(=O)C(=CC1C(C(=O)OC(C#C)C(F)=CC(F)(F)F)C1(C)C)C(F)(F)F DelComponent,Modify the molecule Cc1cccc(N2CCN(C(=O)C=Cc3ccc(C(=O)N(C)C)cc3)CC2)c1C by removing a benzene ring.,CCN1CCN(C(=O)C=Cc2ccc(C(=O)N(C)C)cc2)CC1 LogP,Please optimize the molecule CCOc1cc(C2C(c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(Cl)cc2Cl)ccc1OC(C)C to have a higher LogP value.,CCOc1cc(C2C(c3ccc(C)cc3)=C(S)C(=O)N2c2ccc(Cl)cc2Cl)ccc1OC(C)C MR,Modify the molecule CCC(C)OC(=O)C(CCc1ccccc1)C(=O)[O-] to have a lower MR value.,CCC(C)OC(=O)C(CC)C(=O)[O-] @@ -10795,7 +10795,7 @@ BondNum,"The molecule contains 12 single bonds, 2 double bonds, 6 rotatable bond FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 ester group, 1 amine group, and 2 halo groups.",CCOC(=O)c1ccc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)cc1 AddComponent,Please add a benzene ring to the molecule Cc1nc(CC[NH+]2CCC(C(=O)[O-])CC2)sc1C(=O)[O-].,Cc1nc(CC(c2ccccc2)[NH+]2CCC(C(=O)[O-])CC2)sc1C(=O)[O-] SubComponent,Substitute a hydroxyl in the molecule O=C1CCCCCN1CC(=O)N1CCC(O)(C[NH+]2CCOCC2)C1 with a aldehyde.,CC(=O)C1(C[NH+]2CCOCC2)CCN(C(=O)CN2CCCCCC2=O)C1 -DelComponent,Remove a CC(NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 from the molecule benzene ring.,CC(NC(=O)CCCN(Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 +DelComponent,Remove a benzene ring from the molecule CC(NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2.,CC(NC(=O)CCCN(Cl)S(C)(=O)=O)c1ccc2c(c1)CCCC2 LogP,Please optimize the molecule CCC(=O)N1CCCCC1c1ccc(N)cc1 to have a higher LogP value.,CC1(c2ccc(N)cc2)CCCC1 MR,Please optimize the molecule CC(C)CC(NC(=O)c1cc2cc(F)ccc2o1)C(=O)N(C1CCC[NH2+]CC1=O)S(=O)(=O)c1ccccn1 to have a higher MR value.,CC(C)CC(NC(=O)c1cc2cc(C(=O)[OH])ccc2o1)C(=O)N(C1CCC[NH2+]CC1=O)S(=O)(=O)c1ccccn1 QED,Please modify the molecule COc1ccc(C(=O)Oc2ccc(C=NNc3nc(-c4ccc(Cl)cc4Cl)cs3)cc2)cc1 to increase its QED value.,COc1ccc(C(=O)Oc2ccc(C=NNc3nc(-c4ccc(Cl)cc4)cs3)cc2)cc1 @@ -10803,7 +10803,7 @@ AtomNum,"Please generate a molecule consisting 14 carbon atoms, 1 nitrogen atom, BondNum,"Please generate a molecule with 2 single bonds, 2 rotatable bonds, and 12 aromatic bonds.",c1ccc(Cc2cccnn2)cc1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 hydroxyl group, 1 ester group, and 3 halo groups.",COC(=O)Cc1cc(O)cc(C(F)(F)F)c1 AddComponent,Modify the molecule CNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 by adding a hydroxyl.,CNC(=O)C(CO)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 -SubComponent,Please substitute a CC1(C)C(C(F)(F)F)CCN1C(=O)NCC1CC(=O)N(C2CC2)C1 in the molecule halo with a nitro.,CC1(C)C(C(F)(F)NO)CCN1C(=O)NCC1CC(=O)N(C2CC2)C1 +SubComponent,Please substitute a halo in the molecule CC1(C)C(C(F)(F)F)CCN1C(=O)NCC1CC(=O)N(C2CC2)C1 with a nitro.,CC1(C)C(C(F)(F)NO)CCN1C(=O)NCC1CC(=O)N(C2CC2)C1 DelComponent,Remove a amine from the molecule CCCc1[nH+]ccn1-c1nc2c(N)cccc2o1.,CCCc1[nH+]ccn1-c1nc2ccccc2o1 LogP,Optimize the molecule COc1c(Br)cc(C2([NH3+])CCCCC2)cc1OCC1CC1 to have a lower LogP value.,COc1c(S)cc(C2([NH3+])CCCCC2)cc1OCC1CC1 MR,Please optimize the molecule CCCCCCCCCC(=O)NCCc1cccc(Cl)c1 to have a higher MR value.,O=C(CCCCCCCCCO)NCCc1cccc(Cl)c1 @@ -10821,7 +10821,7 @@ AtomNum,"Please generate a molecule consisting 19 carbon atoms, 1 oxygen atom, 1 BondNum,"Please generate a molecule composed of 13 single bonds, 3 double bonds, and 4 rotatable bonds.",CCOC(=O)C1SC(=S)N(CC(=O)[O-])C1C FunctionalGroup,"The molecule is composed of 1 benzene ring group, 2 ester groups, and 1 amide group.",CCOC(=O)CCCOc1ccccc1N(C)C(=O)CCCCCCCCCCC(=O)OC AddComponent,Add a amine to the molecule CCc1cccc(C)c1NCc1ccccc1OCCc1ccccc1.,CCc1cccc(C)c1NC(N)c1ccccc1OCCc1ccccc1 -SubComponent,Modify the molecule hydroxyl by substituting a Cc1ccc(N=Nc2ccc3c(c2)c2ccccc2n3CCO)cc1 with a halo.,Cc1ccc(N=Nc2ccc3c(c2)c2ccccc2n3CCF)cc1 +SubComponent,Modify the molecule Cc1ccc(N=Nc2ccc3c(c2)c2ccccc2n3CCO)cc1 by substituting a hydroxyl with a halo.,Cc1ccc(N=Nc2ccc3c(c2)c2ccccc2n3CCF)cc1 DelComponent,Remove a benzene ring from the molecule CC(C)COCCNS(=O)(=O)Cc1cccc(CO)c1.,CC(C)COCCNS(=O)(=O)CCO LogP,Optimize the molecule C[NH+]=C(NCCc1ccc(F)cc1Cl)NCC[NH+]1CCCCC1 to have a higher LogP value.,CC(NCCc1ccc(F)cc1Cl)NCC[NH+]1CCCCC1 MR,Please optimize the molecule COC(=O)CCSCC(O)CO to have a higher MR value.,O=C(CCSCC(O)CO)OCO @@ -10831,7 +10831,7 @@ BondNum,"There is a molecule with 22 single bonds, 1 double bond, 6 rotatable bo FunctionalGroup,"The molecule has 1 ester group, 1 halo group, and 1 sulfide group.",C=C(Cl)COC(=O)C=Cc1nc2ccccc2s1 AddComponent,Modify the molecule Nc1ccc(NC2CCCNC2=O)cc1C(F)(F)F by adding a benzene ring.,Nc1ccc(NC2CCCNC2=O)c(-c2ccccc2)c1C(F)(F)F SubComponent,Substitute a hydroxyl in the molecule COC(=O)C(O)=C(C(=O)OC)N1C(C)[NH2+]C(C)(C)C1(C)C with a aldehyde.,CC(=O)C(C(=O)OC)=C(C(=O)OC)N1C(C)[NH2+]C(C)(C)C1(C)C -DelComponent,Modify the molecule halo by removing a Cc1cc(Br)c(-n2nnnc2C[NH2+]C(C)(C)C)c(Br)c1.,Cc1ccc(-n2nnnc2C[NH2+]C(C)(C)C)c(Br)c1 +DelComponent,Modify the molecule Cc1cc(Br)c(-n2nnnc2C[NH2+]C(C)(C)C)c(Br)c1 by removing a halo.,Cc1ccc(-n2nnnc2C[NH2+]C(C)(C)C)c(Br)c1 LogP,Modify the molecule OCc1cc(F)c(Oc2cc(F)ccc2Br)c(F)c1 to decrease its LogP value.,OCc1cc(O)c(Oc2cc(F)ccc2Br)c(F)c1 MR,Please modify the molecule CCNc1cc[nH+]cc1S(=O)(=O)NCCCS(C)(=O)=O to increase its MR value.,CCNc1cc[nH+]cc1S(=O)(=O)NC(CC=O)CCS(C)(=O)=O QED,Optimize the molecule C[NH+]1CCN(c2ncccc2CNC(=O)CCc2ccc(S(=O)(=O)NC3CC3)cc2)CC1 to have a higher QED value.,C[NH+]1CCN(c2ncccc2CNC(=O)CCc2ccc(S(=O)(=O)C3CC3)cc2)CC1 @@ -10840,7 +10840,7 @@ BondNum,"There is a molecule composed of 18 single bonds, 2 double bonds, 7 rota FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 hydroxyl group, and 1 nitrile group.",CCCC(O)c1ccn(Cc2ccc(C#N)c(OC)c2)c1 AddComponent,Add a hydroxyl to the molecule Cc1ccc(N2CC(C(=O)NN=Cc3ccccc3C(F)(F)F)CC2=O)cc1.,Cc1ccc(N2CC(C(=O)NN=C(O)c3ccccc3C(F)(F)F)CC2=O)cc1 SubComponent,Substitute a nitrile in the molecule N#Cc1ccc(CNc2cccc(-c3nnco3)c2)o1 with a hydroxyl.,Oc1ccc(CNc2cccc(-c3nnco3)c2)o1 -DelComponent,Modify the molecule amine by removing a COCCNC(=O)c1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(OC)c1.,COCCNC(=O)c1cc(OC)cc(-c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)c1 +DelComponent,Modify the molecule COCCNC(=O)c1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(OC)c1 by removing a amine.,COCCNC(=O)c1cc(OC)cc(-c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)c1 LogP,Please optimize the molecule Cc1c(-c2[nH]c3ccc(C4CC[NH+](CC(C)(C)O)CC4)cc3c2C(C)C)cn(C)c(=O)c1C to have a higher LogP value.,CC(=O)C(C)(C)C[NH+]1CCC(c2ccc3[nH]c(-c4cn(C)c(=O)c(C)c4C)c(C(C)C)c3c2)CC1 MR,Please optimize the molecule O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1cc(Br)ccc1OCc1cccc(F)c1 to have a higher MR value.,O=C1NC(=O)N(c2cccc(C(=O)[OH])c2)C(=O)C1=Cc1cc(Br)ccc1OCc1cccc(F)c1 QED,Optimize the molecule CC(=O)N1CCCC(CNC(=O)N2CC3Oc4c(F)ccc(F)c4OC3C2)C1 to have a higher QED value.,O=C(NCC1CCCC1)N1CC2Oc3c(F)ccc(F)c3OC2C1 @@ -10857,7 +10857,7 @@ AtomNum,"There is a molecule consisting of 13 carbon atoms, 1 oxygen atom, and 1 BondNum,"Please generate a molecule composed of 11 single bonds, 1 triple bond, 4 rotatable bonds, and 6 aromatic bonds.",CC1CCC(C#N)(CCSc2ccccc2)C1 FunctionalGroup,"The molecule has 1 benzene ring group, 2 ester groups, 2 amide groups, 1 thioether group, and 1 thiol group.",CCCCCCCC(=O)Oc1ccc(CC(NC(=O)C(NC(=O)C([NH3+])CS)C(C)C)C(=O)OC)cc1 AddComponent,Modify the molecule Oc1[nH]c2ccc(F)cc2c1N=NC(=S)NCc1ccc(F)cc1 by adding a hydroxyl.,Oc1cc(CNC(=S)N=Nc2c(O)[nH]c3ccc(F)cc23)ccc1F -SubComponent,Substitute a COCCN(CC(C)C)C(=O)C1CC1(Cl)Cl in the molecule halo with a hydroxyl.,COCCN(CC(C)C)C(=O)C1CC1(O)Cl +SubComponent,Substitute a halo in the molecule with a hydroxyl.,COCCN(CC(C)C)C(=O)C1CC1(O)Cl DelComponent,Remove a amide from the molecule Cn1ncc(C(=O)N2CCC(N3CCOC3=O)CC2)c1[N+](=O)[O-].,Cn1ncC2CC(N3CCOC3=O)CCc12[N+](=O)[O-] LogP,Please modify the molecule Cc1c(Cc2c(F)cccc2F)[nH]c(N(C)C(C)C)nc1=O to decrease its LogP value.,Cc1c(C(F)F)[nH]c(N(C)C(C)C)nc1=O MR,Modify the molecule CCc1ccccc1NC(=O)C1[NH2+]CCCC1C to have a lower MR value.,CCNC(=O)C1[NH2+]CCCC1C @@ -10866,8 +10866,8 @@ AtomNum,"The molecule is composed of 18 carbon atoms, 2 oxygen atoms, 3 nitrogen BondNum,"Please generate a molecule composed of 7 single bonds, 3 rotatable bonds, and 10 aromatic bonds.",CCc1nn(C)cc1Nc1nn(C)cc1N FunctionalGroup,There is a molecule with and 8 hydroxyl groups.,OCCOCC(COCCO)OCC(COC(COCCO)COCCO)OC(COC(COO)COO)COC(COO)COO AddComponent,Modify the molecule CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OP(c1ccccc1)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OP(c1ccccc1)c1ccccc1)C2 by adding a hydroxyl.,CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OP(c1ccccc1)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCCO)Cc1cc(C(C)(C)C)cc(c1OP(c1ccccc1)c1ccccc1)C2 -SubComponent,Modify the molecule halo by substituting a CCOc1ccc(Cl)cc1C=NNC(=O)c1ccc(OC)c(OC)c1 with a nitrile.,CCOc1ccc(C#N)cc1C=NNC(=O)c1ccc(OC)c(OC)c1 -DelComponent,Remove a COCCC1OC(=O)C(COC)C2C=CC34OC5C(OC(=O)c6cnco6)C(COC)C(O)C(C53)C24C(C)=CC1C from the molecule hydroxyl.,COCCC1OC(=O)C(COC)C2C=CC34OC5C(OC(=O)c6cnco6)C(COC)CC(C53)C24C(C)=CC1C +SubComponent,Modify the molecule CCOc1ccc(Cl)cc1C=NNC(=O)c1ccc(OC)c(OC)c1 by substituting a halo with a nitrile.,CCOc1ccc(C#N)cc1C=NNC(=O)c1ccc(OC)c(OC)c1 +DelComponent,Remove a hydroxyl from the molecule COCCC1OC(=O)C(COC)C2C=CC34OC5C(OC(=O)c6cnco6)C(COC)C(O)C(C53)C24C(C)=CC1C.,COCCC1OC(=O)C(COC)C2C=CC34OC5C(OC(=O)c6cnco6)C(COC)CC(C53)C24C(C)=CC1C LogP,Please modify the molecule CC[Si](CC)(CC)C([N+]#N)=C(O)OC(COCc1ccccc1)c1ccccc1 to decrease its LogP value.,CC[Si](CC)(CC)C([N+]#N)=C(O)OC(COCc1ccccc1)c1ccc(O)cc1 MR,Modify the molecule CNCc1[nH+]c(C)cn1C(C)C to decrease its MR value.,CCc1[nH+]c(C)cn1C(C)C QED,Modify the molecule COc1c(Cl)ccc2oncc12 to increase its QED value.,COc1c(O)ccc2oncc12 @@ -10884,7 +10884,7 @@ AtomNum,"The molecule has 19 carbon atoms, 3 oxygen atoms, 2 nitrogen atoms, and BondNum,"Please generate a molecule consisting 14 single bonds, 2 double bonds, 9 rotatable bonds, and 12 aromatic bonds.",CC[NH+](CC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc(SC)cc1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 3 ester groups, and 1 amide group.",C=CCOC(=O)c1ccc(NC(=O)C2CC(C(C(=O)[S-])C(=O)OCC=C)C[NH2+]2)c(C(=O)OCC=C)c1 AddComponent,Please add a benzene ring to the molecule COc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1.,COc1nc(-c2ccc(C)cc2)n(-c2ccc(NC(=O)c3ccc(-c4ccccc4)c([N+](=O)[O-])c3)cc2)n1 -SubComponent,Please substitute a CC(=NNC(=O)c1ccccc1-n1cccc1)c1ccc(OCc2c(F)cccc2Cl)cc1 in the molecule halo with a aldehyde.,CC(=O)c1cccc(Cl)c1COc1ccc(C(C)=NNC(=O)c2ccccc2-n2cccc2)cc1 +SubComponent,Please substitute a halo in the molecule CC(=NNC(=O)c1ccccc1-n1cccc1)c1ccc(OCc2c(F)cccc2Cl)cc1 with a aldehyde.,CC(=O)c1cccc(Cl)c1COc1ccc(C(C)=NNC(=O)c2ccccc2-n2cccc2)cc1 DelComponent,Please remove a benzene ring from the molecule CCS(=O)(=O)CCCC([NH3+])c1ccccc1.,CCS(=O)(=O)CCCC[NH3+] LogP,Please modify the molecule CCC([NH3+])C(Oc1cccc(I)c1)c1ccc(Br)s1 to decrease its LogP value.,CCC([NH3+])C(Oc1cccc(I)c1)c1cc(O)c(Br)s1 MR,Modify the molecule Cc1ccc(C[NH2+]CC(O)Cn2cc([N+](=O)[O-])cn2)s1 to have a lower MR value.,Cc1ccc(C[NH2+]CCCn2cc([N+](=O)[O-])cn2)s1 @@ -10893,8 +10893,8 @@ AtomNum,"The molecule has 26 carbon atoms, 2 oxygen atoms, and 6 nitrogen atoms. BondNum,"The molecule is composed of 12 single bonds, 5 rotatable bonds, and 6 aromatic bonds.",CCc1ccc(CN(C)C(C[NH3+])C(C)(C)C)cc1 FunctionalGroup,"The molecule is composed of 1 amide group, and 3 amine groups.",CCNC(NCC1(CC)CCCC1)=[NH+]Cc1cccnc1N1CCC(C(N)=O)CC1 AddComponent,Please add a carboxyl to the molecule COc1cc(C(=O)Nc2ccc(C(=O)NNC(=O)C=Cc3ccccc3OC(=O)c3cccc(C)c3)cc2)cc(OC)c1OC.,COc1cc(C(=O)Nc2ccc(C(=O)NNC(=O)C(=Cc3ccccc3OC(=O)c3cccc(C)c3)C(=O)O)cc2)cc(OC)c1OC -SubComponent,Modify the molecule hydroxyl by substituting a CCc1nc(CC)n(CCC2CCCC2O)n1 with a aldehyde.,CC(=O)C1CCCC1CCn1nc(CC)nc1CC -DelComponent,Remove a COc1ccc(S(=O)(=O)N2CC(=O)N(C)c3ccccc32)c(OC)c1 from the molecule amide.,COc1ccc(S(=O)(=O)N2Cc3ccccc32)c(OC)c1 +SubComponent,Modify the molecule CCc1nc(CC)n(CCC2CCCC2O)n1 by substituting a hydroxyl with a aldehyde.,CC(=O)C1CCCC1CCn1nc(CC)nc1CC +DelComponent,Remove a amide from the molecule COc1ccc(S(=O)(=O)N2CC(=O)N(C)c3ccccc32)c(OC)c1.,COc1ccc(S(=O)(=O)N2Cc3ccccc32)c(OC)c1 LogP,Modify the molecule O=C(Nc1ccc(OC(F)F)c2cccnc12)NC1CC[NH+]2CCCCC12 to decrease its LogP value.,N#CC(F)Oc1ccc(NC(=O)NC2CC[NH+]3CCCCC23)c2ncccc12 MR,Modify the molecule COc1ccc(C[NH2+]Cc2cccnc2)c(OCC(O)C[NH+]2CCCCCCC2)c1 to increase its MR value.,COc1ccc(C(CC=O)[NH2+]Cc2cccnc2)c(OCC(O)C[NH+]2CCCCCCC2)c1 QED,Optimize the molecule COc1ccc2c(c1)CC(C(=O)Nc1cccc3c1CCNC3=O)CO2 to have a higher QED value.,COc1ccc2c(c1)CC(c1cccc3c1CCNC3=O)O2 @@ -10902,8 +10902,8 @@ AtomNum,"The molecule has 18 carbon atoms, 3 oxygen atoms, and 1 fluorine atom." BondNum,"The molecule is composed of 14 single bonds, 5 rotatable bonds, and 50 aromatic bonds.",Cc1ccc(N(c2ccc(C)c(C)c2)c2cc3c(c4ccccc24)-c2ccc(-n4c5ccc(C)cc5c5cc(-c6ccccc6)ccc54)cc2C3(C)C)cc1 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 1 amide group.",CCC1C[NH2+]CCN1c1ccccc1C(N)=O AddComponent,Please add a benzene ring to the molecule COc1cccc(-n2c(C(C)[NH3+])cc3cccc(Cl)c3c2=O)c1.,COc1cccc(-n2c(C(C)([NH3+])c3ccccc3)cc3cccc(Cl)c3c2=O)c1 -SubComponent,Modify the molecule nitrile by substituting a N#CC(=Cc1cccs1)C(=O)Nn1cnnc1 with a nitro.,ONC(=Cc1cccs1)C(=O)Nn1cnnc1 -DelComponent,Remove a CC(C)CCNC(=O)c1ccc(-c2c[nH+]c3ccc(NC4CCC([NH3+])CC4)nn23)cc1 from the molecule amine.,CC(C)CCNC(=O)c1ccc(-c2c[nH+]c3ccc(C4CCC([NH3+])CC4)nn23)cc1 +SubComponent,Modify the molecule N#CC(=Cc1cccs1)C(=O)Nn1cnnc1 by substituting a nitrile with a nitro.,ONC(=Cc1cccs1)C(=O)Nn1cnnc1 +DelComponent,Remove a amine from the molecule CC(C)CCNC(=O)c1ccc(-c2c[nH+]c3ccc(NC4CCC([NH3+])CC4)nn23)cc1.,CC(C)CCNC(=O)c1ccc(-c2c[nH+]c3ccc(C4CCC([NH3+])CC4)nn23)cc1 LogP,Modify the molecule Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CC[NH2+]CC5)cn4)c3C)cc(F)c2[nH]1 to have a lower LogP value.,Cc1cc2c(F)c(Oc3ncnc(-c4ccc(N5CC[NH2+]CC5)cn4)c3C)cc(F)c2[nH]1 MR,Modify the molecule Cc1oc(-c2ccc3ccccc3c2)nc1COC1CCCC(OCC(OC(c2ccccc2)C(F)(F)F)C(=O)[O-])C1 to decrease its MR value.,Cc1oc(-c2ccc3ccccc3c2)nc1COC1CCCC(OCC(OCC(F)(F)F)C(=O)[O-])C1 QED,Please modify the molecule CCN(c1cccc(F)c1)C(C)c1ccc(O)cc1 to increase its QED value.,CCN(c1cccc(C#N)c1)C(C)c1ccc(O)cc1 @@ -10911,7 +10911,7 @@ AtomNum,"Please generate a molecule consisting 25 carbon atoms, 1 oxygen atom, a BondNum,"The molecule contains 10 single bonds, 5 rotatable bonds, and 6 aromatic bonds.",C[NH2+]CCC(c1ccc(O)cc1)C1CC1 FunctionalGroup,"The molecule has 3 benzene ring groups, 8 halo groups, and 1 sulfone group.",CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(F)(F)F)[nH+]c3C(F)F)c(-n3nncc3-c3ccc(OC(F)(F)F)cc3)c2)c1 AddComponent,Add a amine to the molecule COC(=O)CCCc1ccc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(OC)cc2)cc1.,COC(=O)CCCc1ccc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(OC)cc2)c(N)c1 -SubComponent,Substitute a Nc1ncc(-c2ccc(Br)cc2)c(NC2CC2)n1 in the molecule halo with a nitrile.,N#Cc1ccc(-c2cnc(N)nc2NC2CC2)cc1 +SubComponent,Substitute a halo in the molecule with a nitrile.,N#Cc1ccc(-c2cnc(N)nc2NC2CC2)cc1 DelComponent,Remove a benzene ring from the molecule Cc1ccc(S(=O)(=O)CC(C)NCC2(C)CCCO2)cc1.,CC(CS(C)(=O)=O)NCC1(C)CCCO1 LogP,Modify the molecule O=C(NC1(c2ccc(F)cc2)CCOCC1)c1ccoc1Br to decrease its LogP value.,O=C(NC1(F)CCOCC1)c1ccoc1Br MR,Modify the molecule CCCCCCCCCCCCCCCC(N)([NH3+])OC(=O)C[NH3+] to increase its MR value.,CCCCCCCCCCCC(CCCC(N)([NH3+])OC(=O)C[NH3+])c1ccccc1 @@ -10920,7 +10920,7 @@ AtomNum,"The molecule is composed of 14 carbon atoms, 2 oxygen atoms, 5 nitrogen BondNum,"Please generate a molecule composed of 10 single bonds, 6 rotatable bonds, and 6 aromatic bonds.",CCSc1ccc(C(O)CC(C)CC)cc1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amide group, 1 sulfide group, and 2 sulfone groups.",CCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(S(C)(=O)=O)s2)CC1 AddComponent,Add a amine to the molecule COc1ccc(CNC(=O)C[NH+]2CCCCC2)cc1OC.,COc1ccc(CNC(=O)C[NH+]2CCCCC2)c(N)c1OC -SubComponent,Modify the molecule halo by substituting a Nc1cncc(-c2nc(Cc3cccc(Cl)c3)no2)c1 with a hydroxyl.,Nc1cncc(-c2nc(Cc3cccc(O)c3)no2)c1 +SubComponent,Modify the molecule Nc1cncc(-c2nc(Cc3cccc(Cl)c3)no2)c1 by substituting a halo with a hydroxyl.,Nc1cncc(-c2nc(Cc3cccc(O)c3)no2)c1 DelComponent,Please remove a hydroxyl from the molecule Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2.,Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1)C2 LogP,Modify the molecule C=CC(=N)CCCCCCCCCCc1ccc(C)cc1F to have a lower LogP value.,C=CC(=N)CCCCCCCCCCc1ccc(C)cc1 MR,Optimize the molecule CC(Cc1ccc(F)cc1)[NH+]1CCCN2CCCC2C1 to have a higher MR value.,CC(Cc1ccc(S)cc1)[NH+]1CCCN2CCCC2C1 @@ -10939,7 +10939,7 @@ BondNum,"The molecule contains 12 single bonds, 3 double bonds, and 2 rotatable FunctionalGroup,"The molecule has 1 benzene ring group, and 2 amide groups.",CC(C)(C)c1cccc(C[NH+](CC(N)=O)CC(N)=O)c1 AddComponent,Please add a benzene ring to the molecule CCCCOc1ncccc1B(O)O.,CCC(COc1ncccc1B(O)O)c1ccccc1 SubComponent,Substitute a nitrile in the molecule Cc1nn(C)c(N(C)CCOC(C)C)c1C#N with a nitro.,Cc1nn(C)c(N(C)CCOC(C)C)c1NO -DelComponent,Modify the molecule halo by removing a COc1cc(NCc2ccc(F)cc2)ccc1Cl.,COc1cccc(NCc2ccc(F)cc2)c1 +DelComponent,Modify the molecule COc1cc(NCc2ccc(F)cc2)ccc1Cl by removing a halo.,COc1cccc(NCc2ccc(F)cc2)c1 LogP,Modify the molecule CCCc1nc(=O)c2c([nH]1)C[NH+](Cc1cccc(OC)c1)CC2 to have a lower LogP value.,CCCc1nc(=O)c2c([nH]1)C[NH+](COC)CC2 MR,Please optimize the molecule COC(=O)CCCC([NH3+])c1cc(Cl)sc1Cl to have a lower MR value.,COC(=O)CCCC([NH3+])c1cc(O)sc1Cl QED,Optimize the molecule CC(C)(CC[NH3+])C(=O)Nc1cccc(Br)c1 to have a lower QED value.,CC(C)(CC[NH3+])C(=O)Nc1cccc(C#N)c1 @@ -10993,7 +10993,7 @@ BondNum,"The molecule consists of 13 single bonds, 6 rotatable bonds, and 6 arom FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 hydroxyl group, and 1 halo group.",CC(C)OC(=O)N1CCC(ON=C2CCC(c3ccc(NC(=O)N(C)CCO)c(F)c3)CC2)CC1 AddComponent,Please add a benzene ring to the molecule Cc1ncc(-c2ccc(=O)n(CC3(C)CC3)c2)nc1-c1cc(-c2cccc(C(C)[NH3+])c2)no1.,Cc1ncc(-c2ccc(=O)n(CC3(C)CC3)c2)nc1-c1cc(-c2ccc(-c3ccccc3)c(C(C)[NH3+])c2)no1 SubComponent,Please substitute a halo in the molecule Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N1C(=O)c2ccncc2C1=O with a nitro.,Cc1cc(C(NO)(C(F)(F)F)C(F)(F)F)ccc1N1C(=O)c2ccncc2C1=O -DelComponent,Modify the molecule amide by removing a Nc1ncc(-c2ccc(Cl)cc2)c(C2CCCCN2C(=O)Cc2c[nH]c3ccccc23)n1.,Nc1ncc(-c2ccc(Cl)cc2)c(C2(c3c[nH]c4ccccc34)CCCC2)n1 +DelComponent,Modify the molecule Nc1ncc(-c2ccc(Cl)cc2)c(C2CCCCN2C(=O)Cc2c[nH]c3ccccc23)n1 by removing a amide.,Nc1ncc(-c2ccc(Cl)cc2)c(C2(c3c[nH]c4ccccc34)CCCC2)n1 LogP,Modify the molecule CCCN(CCCC(C)CC)c1cccc(-c2cc3ncc(NC(=O)c4c(F)ccc(NS(=O)(=O)CCC)c4F)cn3n2)c1 to increase its LogP value.,CCCN(CCCC(C)CC)c1cccc(-c2cc3ncc(NC(=O)c4c(S)ccc(NS(=O)(=O)CCC)c4F)cn3n2)c1 MR,Optimize the molecule CC1CCCCC1CNS(=O)(=O)CC#N to have a lower MR value.,CC1CCCCC1CNS(C)(=O)=O QED,Optimize the molecule Cc1ccc2c(c1C)NCC(C[NH+](C)C)C2 to have a lower QED value.,Cc1ccc2c(c1C)CC(C[NH+](C)C)C2 @@ -11020,7 +11020,7 @@ BondNum,"There is a molecule consisting of 17 single bonds, 2 double bonds, and FunctionalGroup,"The molecule is composed of 2 thioether groups, and 1 sulfide group.",CSCCCC[NH+]1C2CCC1C(C(=O)[O-])C2 AddComponent,Please add a hydroxyl to the molecule CC(C)=CC[NH+]1CCC([NH2+]C(C)c2cccc(Cl)c2)CC1.,CC(C)=CC[NH+]1CCC([NH2+]C(C)c2cccc(Cl)c2)CC1O SubComponent,Please substitute a halo in the molecule COc1ccc(NC(=O)c2ccc(Cl)c(N(C)S(C)(=O)=O)c2)c(OC)c1 with a hydroxyl.,COc1ccc(NC(=O)c2ccc(O)c(N(C)S(C)(=O)=O)c2)c(OC)c1 -DelComponent,Modify the molecule amide by removing a Cc1ccccc1NC(=O)c1cccc(NC(=O)CCNC(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)NC(C)C)c3C)CC2)c1.,Cc1ccccc1NC(=O)c1cccc(NC(=O)CC2CC[NH+](CC(=O)Nc3cccc(C(=O)NC(C)C)c3C)CC2)c1 +DelComponent,Modify the molecule Cc1ccccc1NC(=O)c1cccc(NC(=O)CCNC(=O)C2CC[NH+](CC(=O)Nc3cccc(C(=O)NC(C)C)c3C)CC2)c1 by removing a amide.,Cc1ccccc1NC(=O)c1cccc(NC(=O)CC2CC[NH+](CC(=O)Nc3cccc(C(=O)NC(C)C)c3C)CC2)c1 LogP,Please optimize the molecule CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)cc1C(C)C to have a lower LogP value.,CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OCC)c(OCc3ccc(C(=O)[O-])cc3)c(C(=O)[OH])c2)cc1C(C)C MR,Please modify the molecule Cc1ccc(C(=O)Cn2ncc3cc(C#N)c(C#N)cc32)cc1C to increase its MR value.,CC(=O)c1cc2cnn(CC(=O)c3ccc(C)c(C)c3)c2cc1C#N QED,Modify the molecule CCO[Si](CC(C)CCCCCOC(C)=S)(OCC)OCC to have a lower QED value.,CCO[Si](CC(C)CCCCC(OC(C)=S)c1ccccc1)(OCC)OCC @@ -11028,7 +11028,7 @@ AtomNum,"The molecule consists of 14 carbon atoms, 3 oxygen atoms, 6 nitrogen at BondNum,"The molecule consists of 3 single bonds, 1 rotatable bond, and 16 aromatic bonds.",Clc1cc2cc(-c3ccccc3)[nH]c2cc1Cl FunctionalGroup,"Please generate a molecule with 1 benzene ring group, and 1 nitro group.",COc1ccc(C[NH+]2CCC(c3c[nH]c4ccccc34)CC2)cc1[N+](=O)[O-] AddComponent,Please add a benzene ring to the molecule COc1ncc(Cl)c(NCC(C)[NH3+])n1.,COc1ncc(Cl)c(NCC([NH3+])Cc2ccccc2)n1 -SubComponent,Substitute a C[NH2+]C(CC[NH+]1CCC(CCO)C1)c1ccccc1 in the molecule hydroxyl with a carboxyl.,C[NH2+]C(CC[NH+]1CCC(CCC(=O)[OH])C1)c1ccccc1 +SubComponent,Substitute a hydroxyl in the molecule with a carboxyl.,C[NH2+]C(CC[NH+]1CCC(CCC(=O)[OH])C1)c1ccccc1 DelComponent,Please remove a benzene ring from the molecule COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NC(C)c3ccc(Br)cc3)cc2)c1.,CONS(=O)(=O)c1ccc(OCC(=O)NC(C)c2ccc(Br)cc2)cc1 LogP,Optimize the molecule CCCC(C)CNc1cc(F)c(F)cc1[N+](=O)[O-] to have a higher LogP value.,CCCC(C)Cc1cc(F)c(F)cc1[N+](=O)[O-] MR,Modify the molecule CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SCCC(C)C)nc(=O)c32)cc1OC to increase its MR value.,CCOc1ccc(C2(O)C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SCCC(C)C)nc(=O)c32)cc1OC @@ -11046,8 +11046,8 @@ AtomNum,"Please generate a molecule consisting 18 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule with 4 single bonds, 1 double bond, 1 rotatable bond, and 11 aromatic bonds.",O=C([O-])c1nc(Cl)c2cc(Br)ccc2n1 FunctionalGroup,"There is a molecule with 2 amine groups, 2 thioether groups, and 2 sulfide groups.",CCNC(=NCC(c1cccs1)[NH+]1CCCC1)NCC1CCCS1 AddComponent,Modify the molecule NC(=[NH+]O)c1cccc(NC(=O)c2ccc(O)c(Cl)c2)c1 by adding a hydroxyl.,NC(=[NH+]O)c1ccc(O)c(NC(=O)c2ccc(O)c(Cl)c2)c1 -SubComponent,Substitute a COC(=O)c1n[nH]c(C(C)(C)C)c1Cl in the molecule halo with a carboxyl.,COC(=O)c1n[nH]c(C(C)(C)C)c1C(=O)[OH] -DelComponent,Modify the molecule amine by removing a Cc1nnc2n1NC(c1ccccc1)C(C(=O)Nc1ccc(Cl)cc1)S2.,Cc1nnc2n1C(c1ccccc1)C(C(=O)Nc1ccc(Cl)cc1)S2 +SubComponent,Substitute a halo in the molecule with a carboxyl.,COC(=O)c1n[nH]c(C(C)(C)C)c1C(=O)[OH] +DelComponent,Modify the molecule Cc1nnc2n1NC(c1ccccc1)C(C(=O)Nc1ccc(Cl)cc1)S2 by removing a amine.,Cc1nnc2n1C(c1ccccc1)C(C(=O)Nc1ccc(Cl)cc1)S2 LogP,Please optimize the molecule COC(=O)c1ccc(CN(C)C(=O)c2nccnc2N)cc1 to have a lower LogP value.,COC(=O)c1ccc(CN(C)C(=O)c2nccnc2N)cc1C(=O)O MR,Modify the molecule CN(CCCNC(=O)c1ccc(C(F)(F)F)nc1)c1ccccc1 to have a higher MR value.,CN(CCCNC(=O)c1ccc(C(F)(F)C#N)nc1)c1ccccc1 QED,Please optimize the molecule COCc1ccc(C(C)(C)CO)cc1Br to have a lower QED value.,COCc1ccc(C(C)(C)CO)c(CC=O)c1Br @@ -11056,7 +11056,7 @@ BondNum,"The molecule has 16 single bonds, 2 double bonds, 4 rotatable bonds, an FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 amide group.",COC(OC)C(C)NC(=O)C([NH3+])c1ccccc1 AddComponent,Please add a hydroxyl to the molecule Cc1cc(C(=O)Nc2ccccc2F)nc(Nc2cccc(Cl)c2)n1.,O=C(Nc1ccccc1F)c1cc(CO)nc(Nc2cccc(Cl)c2)n1 SubComponent,Please substitute a halo in the molecule O=C(Cc1ccc(F)cc1)N1CCCCC1c1cc(=O)n2[nH]ccc2n1 with a carboxyl.,O=C([OH])c1ccc(CC(=O)N2CCCCC2c2cc(=O)n3[nH]ccc3n2)cc1 -DelComponent,Please remove a COCC1CC(=O)NC2CC(NC(=O)c3ccccc3Oc3ccccc3)CCC12 from the molecule benzene ring.,COCC1CC(=O)NC2CC(NC(=O)Oc3ccccc3)CCC12 +DelComponent,Please remove a benzene ring from the molecule COCC1CC(=O)NC2CC(NC(=O)c3ccccc3Oc3ccccc3)CCC12.,COCC1CC(=O)NC2CC(NC(=O)Oc3ccccc3)CCC12 LogP,Please modify the molecule COc1ccc(C(O)=C2C(=[NH2+])N(c3cc([N+](=O)[O-])ccc3C)C3=C(C(=O)CCC3)C2c2ccc(Cl)cc2Cl)cc1 to increase its LogP value.,CC(=O)C(=C1C(=[NH2+])N(c2cc([N+](=O)[O-])ccc2C)C2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl)c1ccc(OC)cc1 MR,Modify the molecule Cc1onc(-c2ccccc2Cl)c1C(=O)NCCCCCCCC(=O)[O-] to have a lower MR value.,Cc1onc(-c2ccccc2O)c1C(=O)NCCCCCCCC(=O)[O-] QED,Please modify the molecule COc1ccc2nnn(CCC(C(=O)[O-])C(O)CCc3ccc(-c4ccc(F)cc4)cc3)c(=O)c2c1 to decrease its QED value.,COc1ccc2nnn(CCC(CCCc3ccc(-c4ccc(F)cc4)cc3)C(=O)[O-])c(=O)c2c1 @@ -11064,8 +11064,8 @@ AtomNum,"There is a molecule with 9 carbon atoms, 2 oxygen atoms, and 3 nitrogen BondNum,"The molecule contains 11 single bonds, 2 double bonds, 6 rotatable bonds, and 12 aromatic bonds.",COc1ccccc1C[NH+](C)C(C(=O)NC(N)=O)c1ccccc1 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 amide group, 3 halo groups, and 1 sulfide group.",COc1ccc(-c2nc(C(F)(F)F)c(C(=O)NC(C)c3ccc(OC)c(OC)c3)s2)cc1OC AddComponent,Please add a benzene ring to the molecule COc1ccc(CC(=O)NCCn2nc(C)ccc2=O)cc1OC.,COc1cc(CC(=O)NCCn2nc(C)ccc2=O)ccc1OCc1ccccc1 -SubComponent,Modify the molecule halo by substituting a COc1cc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)cc(Cl)c1OC with a hydroxyl.,COc1cc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2O)cc(Cl)c1OC -DelComponent,Modify the molecule halo by removing a C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CCNC(=O)C2)CC1.,C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCNC(=O)C2)CC1 +SubComponent,Modify the molecule COc1cc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2Cl)cc(Cl)c1OC by substituting a halo with a hydroxyl.,COc1cc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2O)cc(Cl)c1OC +DelComponent,Modify the molecule C[NH+]1CCC(Cc2cccc(F)c2)(C(=O)N2CCNC(=O)C2)CC1 by removing a halo.,C[NH+]1CCC(Cc2ccccc2)(C(=O)N2CCNC(=O)C2)CC1 LogP,Please modify the molecule C1CCC2C(C1)SC1CC3SC4CCCCC4[NH+]4C5CCC(CC5)C5CCC(CC5)[NH+]5C6CCCCC6SC6CC7SC8CCCCC8[NH+](C8CCC(CC8)C8CCC(CC8)[NH+]2C1CC34)C7CC65 to decrease its LogP value.,O=CCC12CCC(CC1)C1CCC(CC1)[NH+]1C3CCCCC3SC3CC4SC5CCCCC5[NH+](C5CCC(CC5)C5CCC(CC5)[NH+]5C6CCCCC6SC6CC7SC8CCCCC8[NH+]2C7CC65)C4CC31 MR,Please optimize the molecule CC1(C)CCCC(c2ccccc2N2CC[NH+](C3CCCC3)CC2)C1 to have a higher MR value.,CC1(C)CCCC(c2cc(C(=O)O)ccc2N2CC[NH+](C3CCCC3)CC2)C1 QED,Please modify the molecule COc1cc2oc(-c3ccccc3)c(OC(=O)[O-])c(=O)c2c(OC)c1OC to increase its QED value.,COc1cc2occ(OC(=O)[O-])c(=O)c2c(OC)c1OC @@ -11073,8 +11073,8 @@ AtomNum,"There is a molecule composed of 31 carbon atoms, 2 nitrogen atoms, and BondNum,"There is a molecule with 25 single bonds, 12 rotatable bonds, and 24 aromatic bonds.",CCOc1ccc(Cc2cc(C3CC(OCc4ccccc4)CC(COCc4ccccc4)O3)c3c(c2Cl)C(C)CO3)cc1 FunctionalGroup,"The molecule contains 2 benzene ring groups, 2 amide groups, and 1 halo group.",Cc1cc(C)c(NC(=O)CNC(=O)CCCOc2ccc(F)cc2)c(C)c1 AddComponent,Add a hydroxyl to the molecule O=C(CNC(=O)OCc1ccccc1)NCC(CCC[NH+]1CCC(Oc2ccccc2)CC1)(c1ccccc1)c1ccccc1.,O=C(CNC(=O)OCc1ccccc1)NCC(CCC[NH+]1CCC(Oc2ccccc2)CC1)(c1ccccc1)c1ccc(O)cc1 -SubComponent,Modify the molecule halo by substituting a CN(C)c1cccc(C(C)(C)C)c1P(Cl)Cl with a aldehyde.,CC(=O)P(Cl)c1c(N(C)C)cccc1C(C)(C)C -DelComponent,Modify the molecule hydroxyl by removing a CCCCCCCCCCOC(=O)CCCCCCC(CCCC(O)CCCCC)C(C)=O.,CCCCCCCCCCOC(=O)CCCCCCC(CCCCCCCCC)C(C)=O +SubComponent,Modify the molecule CN(C)c1cccc(C(C)(C)C)c1P(Cl)Cl by substituting a halo with a aldehyde.,CC(=O)P(Cl)c1c(N(C)C)cccc1C(C)(C)C +DelComponent,Modify the molecule CCCCCCCCCCOC(=O)CCCCCCC(CCCC(O)CCCCC)C(C)=O by removing a hydroxyl.,CCCCCCCCCCOC(=O)CCCCCCC(CCCCCCCCC)C(C)=O LogP,Please modify the molecule Cc1c(Br)cccc1C(O)C1CC(C)CC(C)C1 to increase its LogP value.,Cc1c(Br)cccc1C(O)C1(c2ccccc2)CC(C)CC(C)C1 MR,Modify the molecule O=c1cc(-c2ccc3ccccc3c2O)cn[nH]1 to have a higher MR value.,O=c1cc(-c2ccc3ccccc3c2O)c(-c2ccccc2)n[nH]1 QED,Please modify the molecule CC(NC(=O)Oc1ccc(CCO[N+](=O)[O-])cc1)C(=O)[O-] to decrease its QED value.,O=C(O)CC(NC(=O)Oc1ccc(CCO[N+](=O)[O-])cc1)C(=O)[O-] @@ -11092,7 +11092,7 @@ BondNum,"Please generate a molecule composed of 19 single bonds, 1 double bond, FunctionalGroup,"Please generate a molecule composed of 1 ester group, and 1 amide group.",CCOC(=O)c1c[nH+]c2n1CCN(C(C)=O)C2 AddComponent,Modify the molecule CC1C[NH+](Cc2ccccc2)CCN1C(=O)C[NH2+]CC1CC1 by adding a benzene ring.,CC1C[NH+](Cc2ccccc2)CCN1C(=O)C[NH2+]C(c1ccccc1)C1CC1 SubComponent,Modify the molecule CC[NH2+]C(C)c1cccc(F)c1N(CC)CC(C)CC by substituting a halo with a thiol.,CC[NH2+]C(C)c1cccc(S)c1N(CC)CC(C)CC -DelComponent,Please remove a Clc1ccc(C2=[NH+]OB(c3ccccc3)N2c2ccc(Br)cc2)s1 from the molecule amine.,Clc1ccc(C2OB(c3ccccc3)N2c2ccc(Br)cc2)s1 +DelComponent,Please remove a amine from the molecule Clc1ccc(C2=[NH+]OB(c3ccccc3)N2c2ccc(Br)cc2)s1.,Clc1ccc(C2OB(c3ccccc3)N2c2ccc(Br)cc2)s1 LogP,Please optimize the molecule COc1ccc2cc(CN(C(=O)c3ccccc3F)C3CCCC3)c(=O)[nH]c2c1 to have a lower LogP value.,COc1ccc2cc(C(O)N(C(=O)c3ccccc3F)C3CCCC3)c(=O)[nH]c2c1 MR,Modify the molecule CCCCNc1cc(NCCCC)c2c([nH]c3ccccc32)[nH+]1 to increase its MR value.,CCCCNc1cc(NCCCC)c2c([nH]c3ccc(C(=O)O)cc32)[nH+]1 QED,Optimize the molecule COc1cc(NC(=O)c2ccccc2C)c(OC)cc1NC(=O)C[NH+]1CCOCC1 to have a higher QED value.,COc1cc(NC(=O)C[NH+]2CCOCC2)c(OC)cc1NC(C)=O @@ -11100,7 +11100,7 @@ AtomNum,"There is a molecule with 16 carbon atoms, 3 oxygen atoms, and 2 nitroge BondNum,"Please generate a molecule with 24 single bonds, 6 double bonds, 6 rotatable bonds, and 17 aromatic bonds.",COC(=O)C1=C(C(=O)OC)C2N(Cc3ccccc3)c3ccccc3C23CC(C(=O)OC)N(C(=O)c2ccco2)C3=[NH+]1 FunctionalGroup,"There is a molecule consisting of 1 hydroxyl group, 1 ketone group, 1 amide group, and 1 halo group.",C=CCOC(=O)N1CC(F)CC1C=C(C)C(=O)CC1NC(=O)C1C(C)O AddComponent,Please add a carboxyl to the molecule CCN1C=[NH+]NC1C(F)(F)F.,O=C(O)CCN1C=[NH+]NC1C(F)(F)F -SubComponent,Modify the molecule hydroxyl by substituting a COC(=O)NC(C(=O)NC(CCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1 with a thiol.,COC(=O)NC(C(=O)NC(CCCC(CS)N(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1 +SubComponent,Modify the molecule COC(=O)NC(C(=O)NC(CCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1 by substituting a hydroxyl with a thiol.,COC(=O)NC(C(=O)NC(CCCC(CS)N(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)C(F)(F)F)C(c1ccccc1)c1ccccc1 DelComponent,Please remove a amide from the molecule O=C(CCc1ccco1)NCC(=O)NC1CC1.,O=C(CCc1ccco1)NC1CC1 LogP,Please optimize the molecule O=S(=O)(O)CCC[n+]1c(C=C2Sc3ccc4ccccc4c3[N+]23CCC3S(=O)(=O)O)sc2ccc(Cl)cc21 to have a lower LogP value.,O=[SH](=O)C1CC[N+]12C(=Cc1sc3ccc(Cl)cc3[n+]1CCCS(=O)(=O)O)Sc1ccc3ccccc3c12 MR,Modify the molecule CN1CCC(NC(=O)N2CC3(CCOCC3)C3CCCC32)C1=O to have a higher MR value.,CN1CCC(NC(=O)N2CC3(CCOCC3)C3C(O)CCC32)C1=O @@ -11128,7 +11128,7 @@ BondNum,"The molecule has 7 single bonds, 4 double bonds, 5 rotatable bonds, and FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 amide group, and 5 halo groups.",O=C(Nc1ccc(F)c(F)c1F)c1ccc(Br)cc1Br AddComponent,Please add a benzene ring to the molecule CC(C)C[NH+](CCC1CS(=O)(=O)CCN1)CC(C)C.,CC(C)C[NH+](CCC1CS(=O)(=O)C(c2ccccc2)CN1)CC(C)C SubComponent,Please substitute a halo in the molecule CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3C(C)(C)C)cc2)cc1 with a nitrile.,CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C#N)cc3C(C)(C)C)cc2)cc1 -DelComponent,Remove a COC(=O)CC([NH2+]Cc1ccc(Cl)cc1)C(=O)[O-] from the molecule benzene ring.,COC(=O)CC([NH2+]CCl)C(=O)[O-] +DelComponent,Remove a benzene ring from the molecule COC(=O)CC([NH2+]Cc1ccc(Cl)cc1)C(=O)[O-].,COC(=O)CC([NH2+]CCl)C(=O)[O-] LogP,Modify the molecule C=CC(Sc1ccccc1N)c1cccc(C(F)(F)F)c1 to have a lower LogP value.,C=CC(Sc1cccc(C(=O)O)c1N)c1cccc(C(F)(F)F)c1 MR,Optimize the molecule CCCS(=O)(=O)c1ccc(C(C#N)CBr)cc1 to have a higher MR value.,CCC(c1ccccc1)S(=O)(=O)c1ccc(C(C#N)CBr)cc1 QED,Please optimize the molecule CCC(C)OC(C)Cc1cccc(C(C)C)c1Cl to have a lower QED value.,CCC(C)OC(C)CC(C)(C)Cl @@ -11137,7 +11137,7 @@ BondNum,"There is a molecule composed of 22 single bonds, 2 double bonds, 9 rota FunctionalGroup,Please generate a molecule with and 1 ester group.,COC(=O)C1(C(C)C2CCC3OC3C2)CCC2OC2C1 AddComponent,Modify the molecule COCCNc1nc2cc(C(=O)NC3CCS(=O)(=O)C3)ccc2n1C by adding a benzene ring.,COCCNc1nc2cc(C(=O)NC3(c4ccccc4)CCS(=O)(=O)C3)ccc2n1C SubComponent,Please substitute a halo in the molecule CS(=O)(=O)N1CCC(NC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)CC1 with a aldehyde.,CC(=O)C(F)(F)c1ccc(-c2nc(CC(=O)NC3CCN(S(C)(=O)=O)CC3)cs2)cc1 -DelComponent,Please remove a CCC(CC)(CCl)NC(=O)C1CCCC(F)(F)C1 from the molecule halo.,CCC(CC)(CCl)NC(=O)C1CCCC(F)C1 +DelComponent,Please remove a halo from the molecule CCC(CC)(CCl)NC(=O)C1CCCC(F)(F)C1.,CCC(CC)(CCl)NC(=O)C1CCCC(F)C1 LogP,Please modify the molecule O=C(NC1CCOC(C2CC2)C1)c1cc(-c2ccccc2)ns1 to increase its LogP value.,O=C(NC1CCOC(C2CC2)C1)c1cc(-c2ccccc2-c2ccccc2)ns1 MR,Modify the molecule CC(C)Oc1cc(N2CCN(C(=O)c3ccccc3)CC2)c(OC(C)C)cc1[N+]#N to have a higher MR value.,CC(C)Oc1cc(N2CCN(C(=O)c3ccccc3O)CC2)c(OC(C)C)cc1[N+]#N QED,Modify the molecule C[NH+]=C(NCc1ccc(C#N)cc1)NC1CN(C(=O)OC(C)(C)C)C1 to decrease its QED value.,CC(=O)c1ccc(CNC(NC2CN(C(=O)OC(C)(C)C)C2)=[NH+]C)cc1 @@ -11145,7 +11145,7 @@ AtomNum,"There is a molecule composed of 22 carbon atoms, 1 oxygen atom, 5 nitro BondNum,"There is a molecule consisting of 32 single bonds, 1 double bond, and 28 rotatable bonds.",CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCC(=O)[O-] FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 amide group.",CCCC(CC[NH3+])CNC(=O)c1ccc(C(C)C)cc1 AddComponent,Modify the molecule O=C(NNC(=O)C1CC2(CC2)C2CN1C(=O)N2OS(=O)(=O)[O-])C1CCC1 by adding a amine.,NC1(C(=O)NNC(=O)C2CCC2)CC2(CC2)C2CN1C(=O)N2OS(=O)(=O)[O-] -SubComponent,Modify the molecule halo by substituting a O=C(CSC1=[NH+]c2c(cnn2-c2ccc(Cl)cc2)C2=[NH+]CCCN12)Nc1ccc([N+](=O)[O-])cc1 with a hydroxyl.,O=C(CSC1=[NH+]c2c(cnn2-c2ccc(O)cc2)C2=[NH+]CCCN12)Nc1ccc([N+](=O)[O-])cc1 +SubComponent,Modify the molecule O=C(CSC1=[NH+]c2c(cnn2-c2ccc(Cl)cc2)C2=[NH+]CCCN12)Nc1ccc([N+](=O)[O-])cc1 by substituting a halo with a hydroxyl.,O=C(CSC1=[NH+]c2c(cnn2-c2ccc(O)cc2)C2=[NH+]CCCN12)Nc1ccc([N+](=O)[O-])cc1 DelComponent,Please remove a benzene ring from the molecule CSc1ccccc1C(=O)Nc1nc(C)cs1.,CSC(=O)Nc1nc(C)cs1 LogP,Modify the molecule CC(C)(C)c1ccccc1N1C(=O)N(Cc2ccccc2Cc2ccccc2)C(C)(C)C1=O to have a lower LogP value.,CC(C)(C)c1ccccc1N1C(=O)N(CCc2ccccc2)C(C)(C)C1=O MR,Optimize the molecule C=CCN1C(=O)C(=Cc2cccc(OC)c2OCCCOc2ccccc2OC)SC1=S to have a lower MR value.,C=CCN1C(=O)C(=Cc2cccc(OC)c2OCCCOOC)SC1=S @@ -11154,8 +11154,8 @@ AtomNum,"The molecule contains 14 carbon atoms, 3 oxygen atoms, and 2 nitrogen a BondNum,"There is a molecule consisting of 9 single bonds, 1 double bond, 7 rotatable bonds, and 6 aromatic bonds.",O=C(CCCl)NCCOCc1ccccc1 FunctionalGroup,"The molecule is composed of 3 amine groups, and 1 nitro group.",CC1(Nc2nc(NN)ncc2[N+](=O)[O-])CCCOC1 AddComponent,Modify the molecule Cc1ccc(N2CCCC(NC(=O)NCC3CCCO3)C2)nn1 by adding a benzene ring.,Cc1ccc(N2CCCC(NC(=O)NCC3CCCO3)C2c2ccccc2)nn1 -SubComponent,Substitute a CC(C)C(C)(C(=O)OCCO)C(C)C(C(=O)NCCNC(=O)C(C(C)C(C)(C(=O)OCCO)C(C)C)C(C)C(C)(C(=O)OCCO)C(C)C)C(C)C(C)(C(=O)OCCO)C(C)C in the molecule hydroxyl with a nitrile.,CC(C)C(C)(C(=O)OCCO)C(C)C(C(=O)NCCNC(=O)C(C(C)C(C)(C(=O)OCCO)C(C)C)C(C)C(C)(C(=O)OCCC#N)C(C)C)C(C)C(C)(C(=O)OCCO)C(C)C -DelComponent,Remove a C[NH+](CC1CCCN(S(C)(=O)=O)C1)C(C)(C)CCl from the molecule halo.,C[NH+](CC1CCCN(S(C)(=O)=O)C1)C(C)(C)C +SubComponent,Substitute a hydroxyl in the molecule with a nitrile.,CC(C)C(C)(C(=O)OCCO)C(C)C(C(=O)NCCNC(=O)C(C(C)C(C)(C(=O)OCCO)C(C)C)C(C)C(C)(C(=O)OCCC#N)C(C)C)C(C)C(C)(C(=O)OCCO)C(C)C +DelComponent,Remove a halo from the molecule C[NH+](CC1CCCN(S(C)(=O)=O)C1)C(C)(C)CCl.,C[NH+](CC1CCCN(S(C)(=O)=O)C1)C(C)(C)C LogP,Please modify the molecule CN(C(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl)C12CC3CCC(CC(C3)C1)C2 to decrease its LogP value.,CN(C(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl)C12CC3CCC(C1)C(O)C(C3)C2 MR,Modify the molecule COc1cccc(Cc2noc3c2CCN3)c1 to have a lower MR value.,COCc1noc2c1CCN2 QED,Modify the molecule CN1C(=O)NC(=O)C(C)(CCl)C1=O to increase its QED value.,CN1C(=O)NC(=O)C(C)(CC(=O)[OH])C1=O @@ -11163,8 +11163,8 @@ AtomNum,"The molecule is composed of 22 carbon atoms, 1 oxygen atom, 1 nitrogen BondNum,"The molecule is composed of 8 single bonds, 2 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",O=[N+]([O-])c1ccc(N2CCC(c3ccccc3)=N2)cc1 FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 amide group, 2 halo groups, 1 thioether group, and 1 sulfide group.",CCC(Sc1nnc2c3cc(C)ccc3n(Cc3ccccc3F)c2n1)C(=O)N1CCN(c2cccc(Cl)c2)CC1 AddComponent,Modify the molecule CCOC(=O)CNC(=O)NCCCc1cnc2ncc[nH]c1-2 by adding a benzene ring.,CCOC(=O)CNC(=O)NC(CCc1cnc2ncc[nH]c1-2)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a Cc1c(C(=O)N2CCOCC2)oc2ccc(Cl)cc12 with a aldehyde.,CC(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1 -DelComponent,Modify the molecule halo by removing a CC(C(=O)NC(=O)NC1CC1)[NH+](C)Cc1ccccc1C(F)(F)F.,CC(C(=O)NC(=O)NC1CC1)[NH+](C)Cc1ccccc1C(F)F +SubComponent,Modify the molecule Cc1c(C(=O)N2CCOCC2)oc2ccc(Cl)cc12 by substituting a halo with a aldehyde.,CC(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1 +DelComponent,Modify the molecule CC(C(=O)NC(=O)NC1CC1)[NH+](C)Cc1ccccc1C(F)(F)F by removing a halo.,CC(C(=O)NC(=O)NC1CC1)[NH+](C)Cc1ccccc1C(F)F LogP,Modify the molecule COc1ccc2c3conc3c(=O)n(CC=O)c2c1 to have a lower LogP value.,O=CCn1c(=O)c2nocc2c2ccc(OCC(=O)O)cc21 MR,Modify the molecule CC(C=CCCn1cc(C(CO)c2ccccc2)nn1)C1(O)C(=O)N(Cc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(Cl)cc21 to decrease its MR value.,CC(C=CCCn1cc(C(CO)c2ccccc2)nn1)C1(O)C(=O)N(CNC(=O)Cc2c[nH]c3ccccc23)c2ccc(Cl)cc21 QED,Modify the molecule COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(C)c1ccccc1F to increase its QED value.,COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(C)c1ccccc1O @@ -11172,8 +11172,8 @@ AtomNum,"There is a molecule with 13 carbon atoms, 5 oxygen atoms, 1 nitrogen at BondNum,"The molecule contains 17 single bonds, 2 double bonds, 5 rotatable bonds, and 10 aromatic bonds.",Cc1cc(C)n(Cc2ccc(C(=O)N3NC(C(F)F)=CC3(O)C(F)F)o2)n1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 amine group, and 1 sulfone group.",CCn1cc(S(=O)(=O)Nc2cccc(C)c2)cc1C(=O)[O-] AddComponent,Add a hydroxyl to the molecule CCCCCCCN(C)C(=O)C(NC(C)=O)C(=O)N(C)CCCCCCC.,CCCCCCCN(C)C(=O)C(NC(C)=O)C(=O)N(C)CCCC(O)CCC -SubComponent,Substitute a Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)c1 in the molecule halo with a hydroxyl.,Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)c(O)c(C)c2)c1 -DelComponent,Modify the molecule benzene ring by removing a CC(C)(C)OC(=O)NC1CC[NH+](Cc2cccc(NS(C)(=O)=O)c2)C1.,CC(C)(C)OC(=O)NC1CC[NH+](CNS(C)(=O)=O)C1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)c(O)c(C)c2)c1 +DelComponent,Modify the molecule CC(C)(C)OC(=O)NC1CC[NH+](Cc2cccc(NS(C)(=O)=O)c2)C1 by removing a benzene ring.,CC(C)(C)OC(=O)NC1CC[NH+](CNS(C)(=O)=O)C1 LogP,Modify the molecule COc1ccc(C=Nn2c(C)nnc2C)cc1Br to have a higher LogP value.,COc1ccc(C=Nn2c(C)nnc2Cc2ccccc2)cc1Br MR,Please optimize the molecule [NH3+]C1(c2ccc(-c3nc4ccc5nnc(-c6ncn[nH]6)n5c4cc3-c3ccccc3)cc2)CC(F)(F)C1 to have a higher MR value.,[NH3+]C1(c2ccc(-c3nc4ccc5nnc(-c6ncn[nH]6)n5c4cc3-c3ccccc3)cc2)CC(F)(C(=O)[OH])C1 QED,Please modify the molecule Cc1cc(F)ccc1C[NH2+]Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 to decrease its QED value.,Cc1cc(C#N)ccc1C[NH2+]Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 @@ -11182,7 +11182,7 @@ BondNum,"Please generate a molecule consisting 20 single bonds, 3 double bonds, FunctionalGroup,Please generate a molecule composed of and 2 amide groups.,Cc1cc(C(=O)N2CC[NH+](CC(=O)N3CCCCC3)CC2)nn1C(C)(C)C AddComponent,Modify the molecule CCOC(=O)C[NH+](CC(=O)OCC)Cc1c(CC)c(CNc2cc(C)cc(C)n2)c(CC)c(CNc2cc(C)cc(C)n2)c1CC by adding a nitrile.,CCOC(=O)C[NH+](CC(=O)OCC)Cc1c(CC)c(CNc2cc(C)cc(C)n2)c(CC)c(CNc2cc(C)c(C#N)c(C)n2)c1CC SubComponent,Modify the molecule COCCN(c1nccnc1C(N)=[NH+]O)C(C)COC by substituting a hydroxyl with a aldehyde.,CC(=O)[NH+]=C(N)c1nccnc1N(CCOC)C(C)COC -DelComponent,Remove a Nc1c(Cl)cc(C(O)NN=Cc2cccnc2)cc1Cl from the molecule hydroxyl.,Nc1c(Cl)cc(CNN=Cc2cccnc2)cc1Cl +DelComponent,Remove a hydroxyl from the molecule Nc1c(Cl)cc(C(O)NN=Cc2cccnc2)cc1Cl.,Nc1c(Cl)cc(CNN=Cc2cccnc2)cc1Cl LogP,Please modify the molecule NNC(Cc1ccc(F)c(Br)c1)c1cnccn1 to decrease its LogP value.,N#Cc1ccc(CC(NN)c2cnccn2)cc1Br MR,Optimize the molecule Cc1ccc(-c2cccc(-c3nc4c(ccc5cc(S(=O)(=O)N6CCCC(OC(=O)[O-])C6)cc(O)c54)[nH]3)c2)cc1C to have a lower MR value.,CCc1cccc(-c2nc3c(ccc4cc(S(=O)(=O)N5CCCC(OC(=O)[O-])C5)cc(O)c43)[nH]2)c1 QED,Modify the molecule Nc1ncccc1-c1cncn1CC1CCS(=O)(=O)C1 to have a lower QED value.,Nc1ncccc1-c1cncn1CC1CC(O)S(=O)(=O)C1 @@ -11190,7 +11190,7 @@ AtomNum,"There is a molecule composed of 16 carbon atoms, 1 oxygen atom, and 4 n BondNum,"The molecule consists of 12 single bonds, 2 double bonds, 8 rotatable bonds, and 22 aromatic bonds.",CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)S(=O)(=O)c1cccc(Cl)c1 FunctionalGroup,The molecule consists of and 2 amine groups.,COCCCNC(=S)Nc1nc(OC)cc(N2CCCCC2C)n1 AddComponent,Modify the molecule C=C[Se]c1ccccc1 by adding a amine.,C=C[Se]c1cccc(N)c1 -SubComponent,Modify the molecule halo by substituting a COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCCCCC1 with a nitro.,COc1ccc(C(=O)OCC(=O)Nc2ccc(NO)c(Cl)c2)cc1S(=O)(=O)N1CCCCCC1 +SubComponent,Modify the molecule COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCCCCC1 by substituting a halo with a nitro.,COc1ccc(C(=O)OCC(=O)Nc2ccc(NO)c(Cl)c2)cc1S(=O)(=O)N1CCCCCC1 DelComponent,Remove a amine from the molecule Cc1ncccc1-c1csc(N)n1.,Cc1ncccc1-c1cscn1 LogP,Please optimize the molecule COC(=O)C1N2C(=O)C(NC(=O)CNc3ccccc3C(=O)OCC(Cl)(Cl)Cl)C2S(=O)C1(C)C to have a lower LogP value.,COC(=O)C1N2C(=O)C(NC(=O)CNc3ccccc3C(=O)OCC(Cl)Cl)C2S(=O)C1(C)C MR,Optimize the molecule COc1ccc(S(=O)(=O)N(N)Cc2ccccc2)cc1 to have a lower MR value.,COc1ccc(S(=O)(=O)N(C)N)cc1 @@ -11199,7 +11199,7 @@ AtomNum,"Please generate a molecule composed of 12 carbon atoms, 1 oxygen atom, BondNum,"The molecule is composed of 13 single bonds, 1 double bond, 11 rotatable bonds, and 22 aromatic bonds.",CCOCCCn1c(SCC(O)COc2ccc3ccccc3c2)nc2ccccc2c1=O FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 2 amide groups, 1 amine group, and 4 halo groups.",CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(N)(c3ccccc3)C(F)(F)F)CC2)nc1Cl AddComponent,Add a benzene ring to the molecule O=C(NCC(CO)Cc1cccs1)c1cc2ncccn2n1.,O=C(NCC(Cc1cccs1)C(O)c1ccccc1)c1cc2ncccn2n1 -SubComponent,Please substitute a COc1c(C2OC(CO)C(O)C(O)C2O)c([O-])c2c(=O)cc(-c3ccccc3)oc2c1C1OC(CO)C(O)C(O)C1O in the molecule hydroxyl with a nitro.,COc1c(C2OC(CNO)C(O)C(O)C2O)c([O-])c2c(=O)cc(-c3ccccc3)oc2c1C1OC(CO)C(O)C(O)C1O +SubComponent,Please substitute a hydroxyl in the molecule COc1c(C2OC(CO)C(O)C(O)C2O)c([O-])c2c(=O)cc(-c3ccccc3)oc2c1C1OC(CO)C(O)C(O)C1O with a nitro.,COc1c(C2OC(CNO)C(O)C(O)C2O)c([O-])c2c(=O)cc(-c3ccccc3)oc2c1C1OC(CO)C(O)C(O)C1O DelComponent,Please remove a benzene ring from the molecule Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(c2nc3cccnc3s2)CC1.,Cc1noc(C)c1COC(=O)N1CCN(c2nc3cccnc3s2)CC1 LogP,Please modify the molecule NC(=O)CNC(=O)Nc1cccc(NC(=O)c2cccc3cc[nH]c23)c1 to decrease its LogP value.,NC(=O)CNC(=O)NNC(=O)c1cccc2cc[nH]c12 MR,Modify the molecule COc1nc(Nc2cc(F)cc(F)c2F)ncc1Br to increase its MR value.,COc1nc(Nc2cc(F)c(O)c(F)c2F)ncc1Br @@ -11208,7 +11208,7 @@ AtomNum,"The molecule consists of 29 carbon atoms, 5 oxygen atoms, and 6 nitroge BondNum,"There is a molecule composed of 13 single bonds, 2 double bonds, 6 rotatable bonds, and 27 aromatic bonds.",Cc1cccc(-n2c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc3c([nH]c4ccccc43)c2=O)c1C FunctionalGroup,"There is a molecule consisting of 1 thioether group, and 1 sulfide group.",CC(C)[NH2+]CCCSc1nnnn1C AddComponent,Add a nitrile to the molecule Cc1ccc(C(C)[NH2+]Cc2ccc3ncccc3c2)cc1.,Cc1ccc(C(C)[NH2+]Cc2ccc3nccc(C#N)c3c2)cc1 -SubComponent,Modify the molecule halo by substituting a COc1ncc(NS(=O)(=O)Cc2cc(F)cc(F)c2)c(N(C)C)n1 with a hydroxyl.,COc1ncc(NS(=O)(=O)Cc2cc(O)cc(F)c2)c(N(C)C)n1 +SubComponent,Modify the molecule COc1ncc(NS(=O)(=O)Cc2cc(F)cc(F)c2)c(N(C)C)n1 by substituting a halo with a hydroxyl.,COc1ncc(NS(=O)(=O)Cc2cc(O)cc(F)c2)c(N(C)C)n1 DelComponent,Modify the molecule O=C([O-])C(c1ccccc1Cl)n1cc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1 by removing a benzene ring.,O=C([O-])C(Cl)n1cc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1 LogP,Modify the molecule Cn1ccnc1C(NC(=O)COc1ccc2c(c1)CCC2)c1ccc(Cl)cc1 to have a lower LogP value.,Cn1ccnc1C(NC(=O)COc1ccc2c(c1)CCC2)c1ccc(NO)cc1 MR,Modify the molecule CCOC(=O)C([NH3+])CSCC(=O)NCCc1cccs1 to decrease its MR value.,CCOC(=O)C([NH3+])CSCCc1cccs1 @@ -11218,7 +11218,7 @@ BondNum,"Please generate a molecule composed of 18 single bonds, 2 double bonds, FunctionalGroup,There is a molecule with and 2 benzene ring groups.,COc1ccccc1C#CCNC(=O)Nc1ccccc1OC AddComponent,Add a aldehyde to the molecule COC1CC(c2nncn2C)N(C(=O)C2OC(C)CC2C)C1.,COC1CC(c2nnc(CC=O)n2C)N(C(=O)C2OC(C)CC2C)C1 SubComponent,Substitute a halo in the molecule Fc1cc(Br)ccc1C[NH2+]Cc1ccccc1 with a aldehyde.,CC(=O)c1cc(Br)ccc1C[NH2+]Cc1ccccc1 -DelComponent,Remove a CCCCCc1ccccc1OS(=O)(=O)Cc1ccccc1 from the molecule benzene ring.,CCCCCc1ccccc1OS(C)(=O)=O +DelComponent,Remove a benzene ring from the molecule CCCCCc1ccccc1OS(=O)(=O)Cc1ccccc1.,CCCCCc1ccccc1OS(C)(=O)=O LogP,Please modify the molecule COC1(CC(=O)Nc2ccc(Br)cn2)CCC1 to decrease its LogP value.,COC1(CC(=O)Nc2ccc(Br)cn2)CCC1C(=O)O MR,Modify the molecule O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)NCc1ccccc1Cl to have a lower MR value.,O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)NCCl QED,Please optimize the molecule O=C1NC(CO)C(=O)N2CCS(=O)(=O)CC12 to have a higher QED value.,N#CCC1NC(=O)C2CS(=O)(=O)CCN2C1=O @@ -11226,8 +11226,8 @@ AtomNum,"The molecule is composed of 10 carbon atoms, 2 oxygen atoms, 2 nitrogen BondNum,"Please generate a molecule composed of 19 single bonds, and 5 rotatable bonds.",CC[NH+]1CCOC(C[NH+](C)CC2(O)CCCC2)C1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 2 amine groups, and 1 sulfone group.",CCCNCCS(=O)(=O)NC(C)(C)CCc1ccccc1 AddComponent,Modify the molecule COC(C)(CNS(=O)(=O)c1cccc(Cl)c1)c1ccccc1F by adding a benzene ring.,COC(C)(CNS(=O)(=O)c1cccc(Cl)c1-c1ccccc1)c1ccccc1F -SubComponent,Modify the molecule halo by substituting a O=C(OC(Cn1ccnc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 with a carboxyl.,O=C([OH])c1ccc(C(Cn2ccnc2)OC(=O)c2ccc(-c3ccccc3)cc2)cc1 -DelComponent,Modify the molecule benzene ring by removing a Cc1cccc(NC(=O)c2c(C)cc(=O)oc2C)c1.,CNC(=O)c1c(C)cc(=O)oc1C +SubComponent,Modify the molecule O=C(OC(Cn1ccnc1)c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 by substituting a halo with a carboxyl.,O=C([OH])c1ccc(C(Cn2ccnc2)OC(=O)c2ccc(-c3ccccc3)cc2)cc1 +DelComponent,Modify the molecule Cc1cccc(NC(=O)c2c(C)cc(=O)oc2C)c1 by removing a benzene ring.,CNC(=O)c1c(C)cc(=O)oc1C LogP,Modify the molecule Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)C2c2cccc(OCCC(C)C)c2)o1 to decrease its LogP value.,Cc1ccc(C(=O)C2=C(NO)C(=O)N(c3nnc(C)s3)C2c2cccc(OCCC(C)C)c2)o1 MR,Please optimize the molecule CC(C)C1CSC(NC(C(N)=O)C(C)C)=[NH+]1 to have a lower MR value.,CC(C)C1CSC(C(C(N)=O)C(C)C)=[NH+]1 QED,Optimize the molecule CC(O)CCC(=O)N(C)C1CCCCCC1 to have a lower QED value.,CCCCC(=O)N(C)C1CCCCCC1 @@ -11244,8 +11244,8 @@ AtomNum,"The molecule has 51 carbon atoms, 1 oxygen atom, and 3 nitrogen atoms." BondNum,"The molecule contains 13 single bonds, 4 double bonds, 10 rotatable bonds, and 6 aromatic bonds.",CCCCCNS(=O)(=O)CCc1ccc(S(=O)(=O)N(C)C)cc1 FunctionalGroup,"Please generate a molecule consisting 1 amide group, and 1 amine group.",CCC(CC)C(=O)N1CC[NH+]=C1N1CCCCC1 AddComponent,Add a thiol to the molecule C[NH2+]Cc1cccn1Cc1nccc(OC)c1OC.,C[NH2+]Cc1cccn1C(S)c1nccc(OC)c1OC -SubComponent,Substitute a CCCCOCC(COCCCC)Oc1cccc2ccc(OS(=O)(=O)C(F)(F)F)nc12 in the molecule halo with a thiol.,CCCCOCC(COCCCC)Oc1cccc2ccc(OS(=O)(=O)C(F)(F)S)nc12 -DelComponent,Modify the molecule amide by removing a CC(Sc1nnnn1Cc1ccccc1)C(=O)NCc1cccs1.,CC(Sc1nnnn1Cc1ccccc1)c1cccs1 +SubComponent,Substitute a halo in the molecule with a thiol.,CCCCOCC(COCCCC)Oc1cccc2ccc(OS(=O)(=O)C(F)(F)S)nc12 +DelComponent,Modify the molecule CC(Sc1nnnn1Cc1ccccc1)C(=O)NCc1cccs1 by removing a amide.,CC(Sc1nnnn1Cc1ccccc1)c1cccs1 LogP,Please modify the molecule CC1(C)OCC(C(O)CC(Sc2ccccc2)Sc2ccccc2)O1 to increase its LogP value.,CC1(C)OCC(C(C#N)CC(Sc2ccccc2)Sc2ccccc2)O1 MR,Modify the molecule COCc1c(Br)cccc1NC(C)c1ccc(O)cc1F to have a higher MR value.,COCc1c(Br)cccc1NC(C)c1ccc(C(=O)[OH])cc1F QED,Please optimize the molecule Cc1cc(C)cc(Cn2nc(C)c(C(C)Cl)c2C)c1 to have a higher QED value.,Cc1cc(C)cc(Cn2nc(C)c(C(C)C#N)c2C)c1 @@ -11253,8 +11253,8 @@ AtomNum,"The molecule has 14 carbon atoms, 3 oxygen atoms, and 3 nitrogen atoms. BondNum,"Please generate a molecule with 8 single bonds, 4 rotatable bonds, and 12 aromatic bonds.",COc1ccc(C(Br)Cc2ccc(Br)cc2)cc1C FunctionalGroup,"The molecule has 1 benzene ring group, 1 amine group, and 1 halo group.",Nc1cccc2c1C[NH+](CCOc1ccccc1Cl)CC2 AddComponent,Modify the molecule Cc1oc(-c2ccc(Cl)cc2)nc1CS(=O)CC(=O)NC1CCCCCC1 by adding a hydroxyl.,Cc1oc(-c2ccc(Cl)cc2O)nc1CS(=O)CC(=O)NC1CCCCCC1 -SubComponent,Modify the molecule halo by substituting a C[NH+]=C(NCCCc1ccc(Cl)cc1)NCCNC(=O)OC(C)(C)C with a carboxyl.,C[NH+]=C(NCCCc1ccc(C(=O)[OH])cc1)NCCNC(=O)OC(C)(C)C -DelComponent,Modify the molecule amine by removing a Cc1nn(C)c(C)c1NCc1ccncc1.,Cc1nn(C)c(C)c1Cc1ccncc1 +SubComponent,Modify the molecule C[NH+]=C(NCCCc1ccc(Cl)cc1)NCCNC(=O)OC(C)(C)C by substituting a halo with a carboxyl.,C[NH+]=C(NCCCc1ccc(C(=O)[OH])cc1)NCCNC(=O)OC(C)(C)C +DelComponent,Modify the molecule Cc1nn(C)c(C)c1NCc1ccncc1 by removing a amine.,Cc1nn(C)c(C)c1Cc1ccncc1 LogP,Please optimize the molecule COc1cc(OC(F)(F)F)nc(C)c1S(=O)(=O)Cl to have a lower LogP value.,COc1cc(OC(F)F)nc(C)c1S(=O)(=O)Cl MR,Modify the molecule CCCc1nc(=O)c2c([nH]1)CCCS2 to increase its MR value.,CCCc1nc(=O)c2c([nH]1)C(c1ccccc1)CCS2 QED,Optimize the molecule CCCCCCCCC(CCC)c1c(C)cc2c(c1C)SC(=Cc1ccccc1)C2=O to have a higher QED value.,C=C1Sc2c(cc(C)c(C(CCC)CCCCCCCC)c2C)C1=O @@ -11262,8 +11262,8 @@ AtomNum,"There is a molecule consisting of 24 carbon atoms, 2 oxygen atoms, 5 ni BondNum,"Please generate a molecule consisting 14 single bonds, 2 double bonds, 8 rotatable bonds, and 23 aromatic bonds.",C[NH+](C)CC(Nc1ncnc2c(OC(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2F)c1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 2 halo groups.",COCC[NH2+]CC1CCOC1c1ccc(F)c(Cl)c1 AddComponent,Please add a benzene ring to the molecule COc1cc(C(C)NC(=O)c2cccc(C)c2NC(=O)c2ccncc2)ccc1OC1CCCC1.,Cc1cccc(C(=O)NC(C)c2ccc(OC3CCCC3)c(OCc3ccccc3)c2)c1NC(=O)c1ccncc1 -SubComponent,Modify the molecule halo by substituting a COC(=O)c1c(Cl)[nH]c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12 with a carboxyl.,COC(=O)c1c(C(=O)[OH])[nH]c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12 -DelComponent,Modify the molecule halo by removing a CCC(Oc1ccc2ccccc2c1Br)C(=O)NN=Cc1ccc2c(c1)OCO2.,CCC(Oc1ccc2ccccc2c1)C(=O)NN=Cc1ccc2c(c1)OCO2 +SubComponent,Modify the molecule COC(=O)c1c(Cl)[nH]c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12 by substituting a halo with a carboxyl.,COC(=O)c1c(C(=O)[OH])[nH]c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12 +DelComponent,Modify the molecule CCC(Oc1ccc2ccccc2c1Br)C(=O)NN=Cc1ccc2c(c1)OCO2 by removing a halo.,CCC(Oc1ccc2ccccc2c1)C(=O)NN=Cc1ccc2c(c1)OCO2 LogP,Modify the molecule CCCCCc1ccc(C=Cc2ccc(F)c(F)c2F)cc1 to have a lower LogP value.,CCCCCc1ccc(C=Cc2ccc(F)cc2F)cc1 MR,Please modify the molecule COc1ccccc1-c1ccc(N2CCC(c3nc(C(C)C)no3)CC2)nn1 to decrease its MR value.,COc1ccc(N2CCC(c3nc(C(C)C)no3)CC2)nn1 QED,Modify the molecule CC(C)(C)CC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 to decrease its QED value.,CC(C)(C)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 @@ -11281,7 +11281,7 @@ BondNum,"The molecule has 8 single bonds, 2 rotatable bonds, and 11 aromatic bon FunctionalGroup,"Please generate a molecule composed of 3 benzene ring groups, 1 amide group, 1 amine group, 1 halo group, and 1 sulfone group.",CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1 AddComponent,Modify the molecule Cc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1 by adding a nitrile.,Cc1ccccc1-c1nc2cc(C(C)(C)CC#N)ccc2o1 SubComponent,Substitute a halo in the molecule CN1c2cc(Cl)ccc2OCC1C[NH3+] with a nitrile.,CN1c2cc(C#N)ccc2OCC1C[NH3+] -DelComponent,Remove a CCc1ccccc1NC(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)NC(C)CC)c2C)CC1 from the molecule benzene ring.,CCNC(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)NC(C)CC)c2C)CC1 +DelComponent,Remove a benzene ring from the molecule CCc1ccccc1NC(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)NC(C)CC)c2C)CC1.,CCNC(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)NC(C)CC)c2C)CC1 LogP,Modify the molecule Cc1ccc(CNC(=O)N(CCC(=O)[O-])C(C)C)cc1 to have a lower LogP value.,CCNC(=O)N(CCC(=O)[O-])C(C)C MR,Modify the molecule CC(C)C(C)NC(=O)c1ccc(CSc2nc(Cl)cc(N(C)C3CCCCC3)n2)cc1 to decrease its MR value.,CC(C)C(C)NC(=O)c1ccc(CSc2nccc(N(C)C3CCCCC3)n2)cc1 QED,Optimize the molecule OC(CC12CC3CC(CC(C3)C1)C2)c1cccs1 to have a lower QED value.,c1csc(CCC23CC4CC(CC(C4)C2)C3)c1 @@ -11289,7 +11289,7 @@ AtomNum,"Please generate a molecule composed of 11 carbon atoms, and 3 nitrogen BondNum,"The molecule has 10 single bonds, 1 double bond, 3 rotatable bonds, and 17 aromatic bonds.",CCc1c2c(c([O-])c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 2 halo groups.",CC(C)C[NH2+]CCC[NH2+]Cc1cc(F)cc(F)c1 AddComponent,Add a amine to the molecule CC(C)n1c(C2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)nn(C)c1=O.,CC(C)n1c(C2CCCN(C(=O)Nc3ccc(C(F)(F)F)c(N)c3)C2)nn(C)c1=O -SubComponent,Modify the molecule halo by substituting a COC(=O)Cc1ccc(NC2=C(SCc3ccco3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 with a nitrile.,COC(=O)Cc1ccc(NC2=C(SCc3ccco3)C(=O)N(c3ccc(C#N)c(Cl)c3)C2=O)cc1 +SubComponent,Modify the molecule COC(=O)Cc1ccc(NC2=C(SCc3ccco3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 by substituting a halo with a nitrile.,COC(=O)Cc1ccc(NC2=C(SCc3ccco3)C(=O)N(c3ccc(C#N)c(Cl)c3)C2=O)cc1 DelComponent,Remove a benzene ring from the molecule Cc1ccc(CNC(=O)c2cc(Nc3ccc(F)cc3)ccn2)cc1.,Cc1ccc(CNC(=O)c2cc(NF)ccn2)cc1 LogP,Modify the molecule CCOc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccco2)n1CC to increase its LogP value.,CCOc1ccccc1CSc1nnc(-c2ccco2)n1CC MR,Please optimize the molecule CC(C)(C)c1ccc(=O)n(CC2C[NH+](Cc3nnc(C(F)(F)F)o3)C2)n1 to have a higher MR value.,CC(C)(CO)c1ccc(=O)n(CC2C[NH+](Cc3nnc(C(F)(F)F)o3)C2)n1 @@ -11298,7 +11298,7 @@ AtomNum,"The molecule has 40 carbon atoms, 3 oxygen atoms, 1 chlorine atom, and BondNum,"Please generate a molecule with 19 single bonds, 2 double bonds, 10 rotatable bonds, and 12 aromatic bonds.",CCCCCCOc1ccc(NC(=S)NC(NC(=O)c2ccccc2Br)C(Cl)(Cl)Cl)cc1 FunctionalGroup,"The molecule has 2 benzene ring groups, and 2 halo groups.",CC(C)[NH2+]Cc1cccc(COc2cc(Br)ccc2Cl)c1 AddComponent,Modify the molecule Oc1ccccc1C=Nc1ccc(C2=C(c3ccc(N=Cc4ccccc4O)cc3)SC(=C3SC4=C(SCCS4)S3)S2)cc1 by adding a benzene ring.,Oc1ccccc1C=Nc1ccc(C2=C(c3ccc(N=C(c4ccccc4)c4ccccc4O)cc3)SC(=C3SC4=C(SCCS4)S3)S2)cc1 -SubComponent,Please substitute a N#Cc1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5C#N)cc4n(-c4cccc5c4C(=O)N(c4cccc(-c6ccccc6)c4)C5=O)c3c2)c(C#N)c1 in the molecule nitrile with a halo.,N#Cc1ccc(-c2ccc3c4ccc(-c5ccc(Br)cc5C#N)cc4n(-c4cccc5c4C(=O)N(c4cccc(-c6ccccc6)c4)C5=O)c3c2)c(C#N)c1 +SubComponent,Please substitute a nitrile in the molecule N#Cc1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5C#N)cc4n(-c4cccc5c4C(=O)N(c4cccc(-c6ccccc6)c4)C5=O)c3c2)c(C#N)c1 with a halo.,N#Cc1ccc(-c2ccc3c4ccc(-c5ccc(Br)cc5C#N)cc4n(-c4cccc5c4C(=O)N(c4cccc(-c6ccccc6)c4)C5=O)c3c2)c(C#N)c1 DelComponent,Please remove a halo from the molecule CCn1cc(CC=CCCBr)cn1.,CCC=CCc1cnn(CC)c1 LogP,Modify the molecule c1ccc(-c2ccc(Nc3cccc4c3oc3cc5ccccc5cc34)cc2)cc1 to have a lower LogP value.,c1ccc(Nc2cccc3c2oc2cc4ccccc4cc23)cc1 MR,Modify the molecule COc1ccccc1CC(=O)N1CCCN(C(=O)c2ccn(C)c2)CC1 to increase its MR value.,COc1ccccc1CC(=O)N1CCN(C(=O)c2ccn(C)c2)CC(c2ccccc2)C1 @@ -11307,8 +11307,8 @@ AtomNum,"The molecule is composed of 16 carbon atoms, 1 oxygen atom, and 4 nitro BondNum,"The molecule has 6 single bonds, 1 double bond, 3 rotatable bonds, and 17 aromatic bonds.",Cc1oc(-c2ccccc2)nc1C(=O)Nc1cccc(Br)c1 FunctionalGroup,"Please generate a molecule consisting 3 benzene ring groups, 1 amine group, 2 halo groups, and 1 sulfone group.",O=C([O-])c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCN(c2ccc(F)cc2)CC1 AddComponent,Modify the molecule OCC1(Cc2ccc(Cl)s2)CCCOC1 by adding a benzene ring.,OCC1(Cc2cc(-c3ccccc3)c(Cl)s2)CCCOC1 -SubComponent,Substitute a COC(=O)c1ccc(NCCC(F)(F)F)nc1OC in the molecule halo with a thiol.,COC(=O)c1ccc(NCCC(F)(F)S)nc1OC -DelComponent,Modify the molecule halo by removing a CN(CC(F)(F)F)c1c(F)cc(C#N)cc1F.,CN(CC(F)F)c1c(F)cc(C#N)cc1F +SubComponent,Substitute a halo in the molecule with a thiol.,COC(=O)c1ccc(NCCC(F)(F)S)nc1OC +DelComponent,Modify the molecule CN(CC(F)(F)F)c1c(F)cc(C#N)cc1F by removing a halo.,CN(CC(F)F)c1c(F)cc(C#N)cc1F LogP,Please modify the molecule OCCCOc1cc(Cl)nc(C(F)(F)F)n1 to decrease its LogP value.,OCCCOc1cc(S)nc(C(F)(F)F)n1 MR,Modify the molecule COc1ccccc1OCCSc1nnc(-c2ccc(Cl)cc2)o1 to have a lower MR value.,COOCCSc1nnc(-c2ccc(Cl)cc2)o1 QED,Modify the molecule CCCCCCC(=O)OCCOCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC to have a higher QED value.,CCCCCCC(=O)OCCOCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CC(CCCC)C(=O)O @@ -11326,7 +11326,7 @@ BondNum,"The molecule is composed of 8 single bonds, 2 double bonds, 6 rotatable FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 hydroxyl group, and 1 halo group.",COCCCCC(O)(c1cccc(Cl)c1)C1CCCN(C(=O)NC(CC2CCCCC2)C[NH+](C)C)C1 AddComponent,Modify the molecule CCCCC(C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(N)=O)N(C)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(CCCC)N(C)C(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(=O)[O-] by adding a amine.,CCCCC(C(=O)NC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)C(CCCC)C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1ccccc1)C(N)=O)N(C)C(=O)C(Cc1ccc(O)cc1)NC(=O)C([NH3+])CC(=O)[O-] SubComponent,Substitute a halo in the molecule CCOc1c(Br)cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1OC with a carboxyl.,CCOc1c(OC)cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1C(=O)[OH] -DelComponent,Modify the molecule benzene ring by removing a CC(C)c1ccccc1NC(=O)C[NH2+]CCC(=O)[O-].,CC(C)NC(=O)C[NH2+]CCC(=O)[O-] +DelComponent,Modify the molecule CC(C)c1ccccc1NC(=O)C[NH2+]CCC(=O)[O-] by removing a benzene ring.,CC(C)NC(=O)C[NH2+]CCC(=O)[O-] LogP,Optimize the molecule O=C(COc1ccccc1)Nc1ccc(N2CCC([NH2+]CCN3CCOCC3)CC2)cc1 to have a lower LogP value.,O=C(CO)Nc1ccc(N2CCC([NH2+]CCN3CCOCC3)CC2)cc1 MR,Optimize the molecule Cc1ccc(-c2ccc(C(F)(F)F)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(F)cnc4N)cc3)nc2)cn1 to have a higher MR value.,Cc1ccc(-c2ccc(C(F)(F)NO)cc2NC(=O)Nc2cnc(Oc3ccc(-c4cc(F)cnc4N)cc3)nc2)cn1 QED,Optimize the molecule CCOC(C)Oc1ccc(OC(=O)C(C)CC)cc1 to have a lower QED value.,CCOC(C)Oc1ccc(OC(=O)C(CC)CC(=O)O)cc1 @@ -11334,8 +11334,8 @@ AtomNum,"There is a molecule consisting of 10 carbon atoms, 3 oxygen atoms, 2 ni BondNum,"The molecule is composed of 14 single bonds, 3 double bonds, 2 rotatable bonds, and 6 aromatic bonds.",CC1CCCN1C(=O)NCc1cn(C(C)(C)C)c(=O)[nH]c1=O FunctionalGroup,"There is a molecule composed of 3 halo groups, and 1 sulfone group.",O=S(=O)(OC1=CC=CN(P)CC1)C(F)(F)F AddComponent,Please add a thiol to the molecule CCNc1ccc([N+](=O)[O-])c(N(C)Cc2cccnc2)n1.,CCNc1nc(N(C)Cc2cccnc2)c([N+](=O)[O-])cc1S -SubComponent,Modify the molecule halo by substituting a CC(COc1ncc2nc(-c3ccc(OCc4ccccc4)c(F)c3)oc2n1)NC(=O)OC(C)(C)C with a carboxyl.,CC(COc1ncc2nc(-c3ccc(OCc4ccccc4)c(C(=O)[OH])c3)oc2n1)NC(=O)OC(C)(C)C -DelComponent,Modify the molecule amine by removing a COc1cc(N)cc(N2CCC([NH+](C)C)C2)c1.,COc1cccc(N2CCC([NH+](C)C)C2)c1 +SubComponent,Modify the molecule CC(COc1ncc2nc(-c3ccc(OCc4ccccc4)c(F)c3)oc2n1)NC(=O)OC(C)(C)C by substituting a halo with a carboxyl.,CC(COc1ncc2nc(-c3ccc(OCc4ccccc4)c(C(=O)[OH])c3)oc2n1)NC(=O)OC(C)(C)C +DelComponent,Modify the molecule COc1cc(N)cc(N2CCC([NH+](C)C)C2)c1 by removing a amine.,COc1cccc(N2CCC([NH+](C)C)C2)c1 LogP,Please optimize the molecule CCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(OC)c2)c1 to have a lower LogP value.,CCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(OC)c2)c1 MR,Please modify the molecule O=C(c1ccco1)N1CCC(c2oncc2-c2cnccn2)CC1 to increase its MR value.,O=C(c1ccco1)N1CCC(c2oncc2-c2cnccn2)C(c2ccccc2)C1 QED,Modify the molecule CCN(Cc1ccccc1)C(=O)C[NH2+]Cc1ccccc1C to decrease its QED value.,CCC([NH2+]Cc1ccccc1C)c1ccccc1 @@ -11353,7 +11353,7 @@ BondNum,"There is a molecule consisting of 19 single bonds, 4 double bonds, 4 ro FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 hydroxyl group, 2 amide groups, and 1 halo group.",CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(C)cc1C AddComponent,Add a benzene ring to the molecule O=C(CCl)c1cc(-c2ccccc2)c(N(c2ccccc2)c2ccccc2)s1.,O=C(CCl)c1cc(-c2cccc(-c3ccccc3)c2)c(N(c2ccccc2)c2ccccc2)s1 SubComponent,Modify the molecule COc1ccc(-c2csc(NC(=O)CCCOc3cccc(Br)c3)n2)cc1OC by substituting a halo with a hydroxyl.,COc1ccc(-c2csc(NC(=O)CCCOc3cccc(O)c3)n2)cc1OC -DelComponent,Modify the molecule hydroxyl by removing a O=C(C1=C(Nc2ccccc2O)c2ccccc2CC1)C(F)(F)F.,O=C(C1=C(Nc2ccccc2)c2ccccc2CC1)C(F)(F)F +DelComponent,Modify the molecule O=C(C1=C(Nc2ccccc2O)c2ccccc2CC1)C(F)(F)F by removing a hydroxyl.,O=C(C1=C(Nc2ccccc2)c2ccccc2CC1)C(F)(F)F LogP,Please modify the molecule C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C to decrease its LogP value.,C#Cc1ccccc1C(C(=O)NCC(=O)OC)N(CCO)C(=O)C(CC(=O)[OH])NC(=O)OC(C)(C)C MR,Please optimize the molecule CCC1(C(=O)N(CC(=O)[O-])C2CCCC2)CC[NH2+]CC1 to have a higher MR value.,O=C([O-])CN(C(=O)C1(CCc2ccccc2)CC[NH2+]CC1)C1CCCC1 QED,Optimize the molecule CN(CC([NH3+])c1ccccc1C(F)(F)F)CC(C)(C)C to have a lower QED value.,CN(CC([NH3+])C(F)(F)F)CC(C)(C)C @@ -11361,7 +11361,7 @@ AtomNum,"Please generate a molecule composed of 18 carbon atoms, 1 oxygen atom, BondNum,"There is a molecule consisting of 14 single bonds, 3 double bonds, 1 triple bond, 8 rotatable bonds, and 23 aromatic bonds.",CNC(=O)c1ccc(NC(=O)C(Cc2cnco2)n2cc(OC)c(-c3cc(Cl)ccc3C#N)cc2=O)cn1 FunctionalGroup,"Please generate a molecule composed of 1 amine group, and 1 nitrile group.",CC1CCC(CNCC#N)C1 AddComponent,Add a benzene ring to the molecule Cn1[nH]c(=O)c(=O)nc1Sc1cc(N)cc([N+](=O)[O-])c1.,Cn1[nH]c(=O)c(=O)nc1Sc1cc(N)c(-c2ccccc2)c([N+](=O)[O-])c1 -SubComponent,Modify the molecule hydroxyl by substituting a C[NH+](C)C1(c2cccc(Cl)c2)CCC2(CC1)CNC(O)[NH2+]2 with a nitrile.,C[NH+](C)C1(c2cccc(Cl)c2)CCC2(CC1)CNC(C#N)[NH2+]2 +SubComponent,Modify the molecule C[NH+](C)C1(c2cccc(Cl)c2)CCC2(CC1)CNC(O)[NH2+]2 by substituting a hydroxyl with a nitrile.,C[NH+](C)C1(c2cccc(Cl)c2)CCC2(CC1)CNC(C#N)[NH2+]2 DelComponent,Please remove a amine from the molecule Cc1nn(CC(C)C)c(C)c1S(=O)(=O)NCC1(O)CCSC1.,Cc1nn(CC(C)C)c(C)c1S(=O)(=O)CC1(O)CCSC1 LogP,Optimize the molecule Cn1ccnc1C(Nc1cc(Br)ccc1Cl)c1cccs1 to have a lower LogP value.,Cn1ccnc1C(Nc1cc(S)ccc1Cl)c1cccs1 MR,Modify the molecule O=c1c(Cl)cc(C(F)(F)F)cn1Cc1cc(=O)n2ccsc2n1 to increase its MR value.,CC(=O)c1cc(C(F)(F)F)cn(Cc2cc(=O)n3ccsc3n2)c1=O @@ -11370,8 +11370,8 @@ AtomNum,"The molecule is composed of 13 carbon atoms, 5 oxygen atoms, and 1 nitr BondNum,"There is a molecule composed of 17 single bonds, 3 double bonds, 9 rotatable bonds, and 18 aromatic bonds.",COc1cc(C=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1OCc1ccc(Cl)cc1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, and 1 amine group.",NC(=O)COc1ccc(N)cc1 AddComponent,Add a nitrile to the molecule COc1ccc(C(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1.,N#CCOc1ccc(C(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1 -SubComponent,Substitute a COCC[NH+](CCOC)C1CCC(O)C1 in the molecule hydroxyl with a nitrile.,COCC[NH+](CCOC)C1CCC(C#N)C1 -DelComponent,Please remove a Cc1ccc(C(O)=C2C(=[NH2+])N(c3ccccc3)C3=C(C(=O)CCC3)C2c2cccs2)cc1 from the molecule amine.,Cc1ccc(C(O)=C2CN(c3ccccc3)C3=C(C(=O)CCC3)C2c2cccs2)cc1 +SubComponent,Substitute a hydroxyl in the molecule with a nitrile.,COCC[NH+](CCOC)C1CCC(C#N)C1 +DelComponent,Please remove a amine from the molecule Cc1ccc(C(O)=C2C(=[NH2+])N(c3ccccc3)C3=C(C(=O)CCC3)C2c2cccs2)cc1.,Cc1ccc(C(O)=C2CN(c3ccccc3)C3=C(C(=O)CCC3)C2c2cccs2)cc1 LogP,Optimize the molecule C[NH2+]CC1(C[NH+]2CCOC(CO)C2)CCCC(C)C1 to have a lower LogP value.,C[NH2+]CC1(C[NH+]2CCOC(CO)C2N)CCCC(C)C1 MR,Please modify the molecule CC(C)c1[nH]nc(C(=O)NC2(c3ccc(F)cc3)CCCC2)c1Br to decrease its MR value.,CC(C)c1[nH]nc(C(=O)NC2(F)CCCC2)c1Br QED,Modify the molecule CC1CCN(C(=O)c2ccc3[nH]ccc3c2)C1CO to decrease its QED value.,CC1CCN(C(=O)c2ccc3[nH]ccc3c2)C1CBr @@ -11379,7 +11379,7 @@ AtomNum,"The molecule contains 23 carbon atoms, 6 oxygen atoms, and 5 nitrogen a BondNum,"There is a molecule with 9 single bonds, 6 rotatable bonds, and 12 aromatic bonds.",COCCOc1ccccc1C(O)c1cc(C)ccn1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 amine group.",Cc1cc(N2CC(C)OC(C)C2C)c(C)cc1NCCCCC[NH3+] AddComponent,Add a benzene ring to the molecule Cc1nn(C)c2c1nc(CCCl)n2C(C)c1nccs1.,Cc1nn(C)c2c1nc(CCCl)n2C(C)c1ncc(-c2ccccc2)s1 -SubComponent,Please substitute a CCN1C(=CC=C(Cl)C=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21 in the molecule halo with a hydroxyl.,CCN1C(=CC=C(O)C=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21 +SubComponent,Please substitute a halo in the molecule CCN1C(=CC=C(Cl)C=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21 with a hydroxyl.,CCN1C(=CC=C(O)C=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21 DelComponent,Please remove a halo from the molecule COc1ccc(Br)cc1CC(=O)C1CCCC1[NH3+].,COc1ccccc1CC(=O)C1CCCC1[NH3+] LogP,Please optimize the molecule COCCN(CC(=O)Nc1[nH+]c(-c2ccc(C)cc2)cn1-c1ccc(C)cc1)C(=O)c1ccc2c(c1)OCO2 to have a lower LogP value.,COCCN(CC(=O)Nc1[nH+]c(-c2ccc(C)cc2)cn1C)C(=O)c1ccc2c(c1)OCO2 MR,Please optimize the molecule C=CCCCC(O)CCOCCOC to have a higher MR value.,C=CCCCC(O)(CCOCCOC)c1ccccc1 @@ -11388,7 +11388,7 @@ AtomNum,"Please generate a molecule with 21 carbon atoms, 5 oxygen atoms, 3 nitr BondNum,"There is a molecule with 16 single bonds, 3 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",COc1cccc(C2=NCC(=O)N3CCc4c(C[NH+](C)C)cccc4C3=C2)c1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 1 nitrile group.",COc1cccc(C[NH2+]C=C(C#N)C(=O)N2CC[NH+](C)CC2)c1 AddComponent,Modify the molecule COCC(C)NC(N)=[NH+]CC1(c2cccc(Br)c2)CCCC1 by adding a benzene ring.,COCC(Cc1ccccc1)NC(N)=[NH+]CC1(c2cccc(Br)c2)CCCC1 -SubComponent,Substitute a C=CC(c1ccccc1)C1(O)C(=O)N(C(C)=O)c2ccccc21 in the molecule hydroxyl with a thiol.,C=CC(c1ccccc1)C1(S)C(=O)N(C(C)=O)c2ccccc21 +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,C=CC(c1ccccc1)C1(S)C(=O)N(C(C)=O)c2ccccc21 DelComponent,Modify the molecule CCOc1ccc(Oc2c(Cl)cccc2C=O)cc1 by removing a benzene ring.,CCOc1ccc(OC(=O)Cl)cc1 LogP,Modify the molecule CN(C)C(=O)C[NH+]=C(NCC1CCCCC1)NC1C2CCCOC2C1(C)C to have a lower LogP value.,CN(C)C(=O)C[NH+]=C(NCC1CCCCC1O)NC1C2CCCOC2C1(C)C MR,Modify the molecule COc1ccc2nccc(C(O)CC(C3CC(c4cccc(F)c4F)C3)C3CC[NH2+]CC3C(=O)[O-])c2c1 to have a higher MR value.,COc1ccc2nccc(C(O)CC(C3CC(c4cccc(C#N)c4F)C3)C3CC[NH2+]CC3C(=O)[O-])c2c1 @@ -11407,7 +11407,7 @@ BondNum,"The molecule contains 17 single bonds, 6 rotatable bonds, and 18 aromat FunctionalGroup,"The molecule consists of 4 hydroxyl groups, 22 amide groups, 9 amine groups, 6 thioether groups, 3 sulfide groups, and 3 disulfide groups.",CC(C)CC1NC(=O)C2CC(O)CN2C(=O)C(CCCC[NH3+])NC(=O)C2CSSCC(NC(=O)C(CC(=O)[O-])NC(=O)C([NH3+])CCCNC(N)=[NH2+])C(=O)NC3CSSCC(NC(=O)C(CCCC[NH3+])NC1=O)C(=O)NC(C(=O)NC(C)C(N)=O)CSSCC(NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C1CC(O)CN1C(=O)C1CC(O)CN1C(=O)C(C(C)O)NC3=O)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)N2 AddComponent,Please add a amine to the molecule O=C1C[NH+]=C(c2ccc(O)c(O)c2)N1.,NC1[NH+]=C(c2ccc(O)c(O)c2)NC1=O SubComponent,Substitute a halo in the molecule FC(F)c1cc2c(cc1C1CC[NH2+]C1)OCO2 with a nitro.,ONC(F)c1cc2c(cc1C1CC[NH2+]C1)OCO2 -DelComponent,Remove a O=C(Cc1ccc(S(=O)(=O)NC2CCC2)cc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 from the molecule halo.,O=C(Cc1ccc(S(=O)(=O)NC2CCC2)cc1)Nc1ccc(C(O)(C(F)F)C(F)(F)F)cc1 +DelComponent,Remove a halo from the molecule O=C(Cc1ccc(S(=O)(=O)NC2CCC2)cc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.,O=C(Cc1ccc(S(=O)(=O)NC2CCC2)cc1)Nc1ccc(C(O)(C(F)F)C(F)(F)F)cc1 LogP,Please optimize the molecule CC(C)C(C[NH3+])Nc1cccc(Cl)c1C(N)=O to have a lower LogP value.,CC(C)C(C[NH3+])Nc1ccccc1C(N)=O MR,Modify the molecule CCNc1ccc(C(N)=O)c(N)c1 to have a lower MR value.,CCNNC(N)=O QED,Modify the molecule O=C(CCNc1cccc(Cl)c1Cl)Nc1ccc(N2CCCC2)cc1 to increase its QED value.,Clc1cccc(NCc2ccc(N3CCCC3)cc2)c1Cl @@ -11416,7 +11416,7 @@ BondNum,"There is a molecule with 5 single bonds, 3 double bonds, 4 rotatable bo FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amide group, 3 halo groups, and 1 nitrile group.",CCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 AddComponent,Modify the molecule COc1ccc(C[NH+]2CCCC2C(C)(C)O)c(Cl)c1 by adding a benzene ring.,COc1ccc(C[NH+]2CCCC2C(C)(C)O)c(Cl)c1-c1ccccc1 SubComponent,Please substitute a hydroxyl in the molecule Cc1c2c(c3ccccc3c1O)N(CCC[NH+](C)C)C([NH2+]C1CCCCC1)S2 with a nitrile.,Cc1c2c(c3ccccc3c1C#N)N(CCC[NH+](C)C)C([NH2+]C1CCCCC1)S2 -DelComponent,Modify the molecule benzene ring by removing a CN(C)C(=O)NCCCOCc1ccccc1.,COCCCNC(=O)N(C)C +DelComponent,Modify the molecule CN(C)C(=O)NCCCOCc1ccccc1 by removing a benzene ring.,COCCCNC(=O)N(C)C LogP,Optimize the molecule CSc1nnc(CCC[NH+]=C(N)NC(C)c2ccc(Cl)cc2Cl)n1CC(C)C to have a higher LogP value.,CSc1nnc(CCC[NH+]=C(N)C(C)c2ccc(Cl)cc2Cl)n1CC(C)C MR,Please modify the molecule CCOC(=O)C(c1cc(Br)c(Br)s1)N1CC[NH2+]CC1 to decrease its MR value.,CCOC(=O)C(c1ccc(Br)s1)N1CC[NH2+]CC1 QED,Modify the molecule CC(C)=CCCC(C)=CCCC(C)=CCN1C(=O)CCC1=O to have a higher QED value.,CC(=O)CC=C(C)CCC=C(C)CCC=C(C)C @@ -11433,7 +11433,7 @@ AtomNum,"Please generate a molecule consisting 12 carbon atoms, and 1 nitrogen a BondNum,"Please generate a molecule consisting 8 single bonds, 1 double bond, 5 rotatable bonds, and 18 aromatic bonds.",CC(=O)c1cccc(Nc2ccnc(Nc3cccc(C)c3C)n2)c1 FunctionalGroup,"The molecule is composed of 3 benzene ring groups, 5 amide groups, and 2 halo groups.",Cc1cccc(C(=O)NC2CCCCC2C)c1NC(=O)CNC(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)Nc3ccc(F)c(F)c3)c2C)CC1 AddComponent,Add a hydroxyl to the molecule O=S(=O)(C1CCOC1)N1Cc2ccccc2C2(CC2)C1.,O=S(=O)(C1CCOC1)N1Cc2cccc(O)c2C2(CC2)C1 -SubComponent,Substitute a CC(=O)Nc1ccc(NCc2cc(Cl)ccc2O)cc1Cl in the molecule halo with a hydroxyl.,CC(=O)Nc1ccc(NCc2cc(O)ccc2O)cc1Cl +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CC(=O)Nc1ccc(NCc2cc(O)ccc2O)cc1Cl DelComponent,Modify the molecule CC(C)(c1ccccc1)c1ccc(OC(F)C(=O)[O-])cc1 by removing a benzene ring.,CC(C)c1ccc(OC(F)C(=O)[O-])cc1 LogP,Modify the molecule CCC(NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 to decrease its LogP value.,CCC(NC(=O)CN(c1cc(CC=O)c(C)cc1C)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 MR,Optimize the molecule CCC1CCCC(N2C(=O)C(C)(CC)[NH2+]C2C)C1 to have a lower MR value.,CC[NH2+]C(C)CC1CCCC(CC)C1 @@ -11442,8 +11442,8 @@ AtomNum,"Please generate a molecule with 16 carbon atoms, 1 oxygen atom, 4 nitro BondNum,"The molecule consists of 19 single bonds, and 11 rotatable bonds.",CC[NH2+]C(CC[NH+](CCOC)C(C)COC)C(C)(C)C FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 hydroxyl group, and 2 amide groups.",CC(=O)Nc1ccccc1C(=O)NN=Cc1ccc(O)cc1 AddComponent,Please add a hydroxyl to the molecule COc1c(C)cc(C)cc1C1[NH2+]CCc2c1[nH]c1ccc(Cl)cc21.,COc1c(C)cc(C)c(O)c1C1[NH2+]CCc2c1[nH]c1ccc(Cl)cc21 -SubComponent,Please substitute a Cc1ccc(-c2nnc(SCC(=O)NCCC#N)n2-c2ccc(Cl)cc2)cc1 in the molecule halo with a nitro.,Cc1ccc(-c2nnc(SCC(=O)NCCC#N)n2-c2ccc(NO)cc2)cc1 -DelComponent,Modify the molecule halo by removing a C#CCCn1ccc2c(Br)cccc21.,C#CCCn1ccc2ccccc21 +SubComponent,Please substitute a halo in the molecule Cc1ccc(-c2nnc(SCC(=O)NCCC#N)n2-c2ccc(Cl)cc2)cc1 with a nitro.,Cc1ccc(-c2nnc(SCC(=O)NCCC#N)n2-c2ccc(NO)cc2)cc1 +DelComponent,Modify the molecule C#CCCn1ccc2c(Br)cccc21 by removing a halo.,C#CCCn1ccc2ccccc21 LogP,Optimize the molecule CC(CCO)(NC(=S)NC(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1F to have a higher LogP value.,CCC(C)(NC(=S)NC(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1F MR,Please modify the molecule COCC[NH2+]CC(=O)NCCCCC(F)(F)F to increase its MR value.,COCC[NH2+]CC(=O)NCCCC(O)C(F)(F)F QED,Please modify the molecule CN(C)C(=O)C(NC(=S)NC1CCCCC1NC(=O)C(C)(C)C)C(C)(C)C to increase its QED value.,CN(C)C(=O)C(NC(=S)C1CCCCC1NC(=O)C(C)(C)C)C(C)(C)C @@ -11479,7 +11479,7 @@ BondNum,"The molecule consists of 9 single bonds, 1 double bond, 3 rotatable bon FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 nitrile group.",N#Cc1ccc(C2([NH3+])CCCCCC2)cc1 AddComponent,Modify the molecule C[NH+]1CCN(C(=O)c2cn(-c3ccccc3)c(-c3ccccc3)[nH+]2)CC1 by adding a hydroxyl.,C[NH+]1CCN(C(=O)c2cn(-c3ccccc3O)c(-c3ccccc3)[nH+]2)CC1 SubComponent,Substitute a halo in the molecule Cc1ccc(Nc2ncnc(Cl)c2N)cc1C(F)(F)F with a nitro.,Cc1ccc(Nc2ncnc(NO)c2N)cc1C(F)(F)F -DelComponent,Remove a CCCCCCCC1(CCCCCCC)COc2c(Br)sc(-c3ccc(-c4sc(Br)c5c4OCC(CCCCCCC)(CCCCCCC)CO5)c4nsnc34)c2OC1 from the molecule halo.,CCCCCCCC1(CCCCCCC)COc2csc(-c3ccc(-c4sc(Br)c5c4OCC(CCCCCCC)(CCCCCCC)CO5)c4nsnc34)c2OC1 +DelComponent,Remove a halo from the molecule CCCCCCCC1(CCCCCCC)COc2c(Br)sc(-c3ccc(-c4sc(Br)c5c4OCC(CCCCCCC)(CCCCCCC)CO5)c4nsnc34)c2OC1.,CCCCCCCC1(CCCCCCC)COc2csc(-c3ccc(-c4sc(Br)c5c4OCC(CCCCCCC)(CCCCCCC)CO5)c4nsnc34)c2OC1 LogP,Modify the molecule CC(C)(COCc1ccccc1)C(O)CO to increase its LogP value.,CC(O)C(C)(C)COCc1ccccc1 MR,Please optimize the molecule COc1cc(-c2csc(=Nc3ccccc3)n2N=C2C(=O)N(C)c3ccccc32)cc(OC)c1OC to have a lower MR value.,COc1cc(-c2csc(=N)n2N=C2C(=O)N(C)c3ccccc32)cc(OC)c1OC QED,Modify the molecule CCCN(CC1CCC[NH2+]1)C(=O)c1cccc(C#N)c1 to increase its QED value.,CCCN(CC1CCC[NH2+]1)C(=O)c1cccc(Br)c1 @@ -11496,7 +11496,7 @@ AtomNum,"The molecule consists of 18 carbon atoms, 2 oxygen atoms, and 3 nitroge BondNum,"The molecule consists of 4 single bonds, 2 double bonds, 2 rotatable bonds, and 11 aromatic bonds.",CC(O)Cn1c(=O)[nH]c(=O)c2ccccc21 FunctionalGroup,"There is a molecule with 1 ester group, and 2 amine groups.",CCOC(=O)C(CON)ON AddComponent,Modify the molecule C#CCCCC([NH2+]C)C1C2CCc3ccccc3C21 by adding a aldehyde.,C#CCCCC([NH2+]C)C1C2CCc3ccccc3C21CC=O -SubComponent,Modify the molecule halo by substituting a CC(C)(C)c1cc(C(=O)NCCc2cscn2)cc(Cl)n1 with a hydroxyl.,CC(C)(C)c1cc(C(=O)NCCc2cscn2)cc(O)n1 +SubComponent,Modify the molecule CC(C)(C)c1cc(C(=O)NCCc2cscn2)cc(Cl)n1 by substituting a halo with a hydroxyl.,CC(C)(C)c1cc(C(=O)NCCc2cscn2)cc(O)n1 DelComponent,Please remove a halo from the molecule CN(CC(COc1ccccc1)OC(=O)c1ccc(Br)cc1)C1=[NH+]Cc2ccccc21.,CN(CC(COc1ccccc1)OC(=O)c1ccccc1)C1=[NH+]Cc2ccccc21 LogP,Modify the molecule Cc1cc(Cl)c(C)c(S(=O)(=O)N(C)CC(N)=O)c1Cl to decrease its LogP value.,Cc1cc(C(=O)[OH])c(C)c(S(=O)(=O)N(C)CC(N)=O)c1Cl MR,Please optimize the molecule CCCCCNC(=O)NC(CO)C(=O)[O-] to have a lower MR value.,CCCCCNC(=O)NC(CF)C(=O)[O-] @@ -11505,7 +11505,7 @@ AtomNum,"Please generate a molecule with 18 carbon atoms, 3 oxygen atoms, 4 nitr BondNum,"There is a molecule with 8 single bonds, 1 double bond, 5 rotatable bonds, and 11 aromatic bonds.",CNc1ccc(OCC(=O)Nc2nnc(C)o2)cc1 FunctionalGroup,"There is a molecule composed of 1 amine group, 2 thioether groups, 1 sulfide group, and 1 sulfoxide group.",CCS(=O)CCNC1CSCC(C)(C)C1 AddComponent,Add a benzene ring to the molecule Cc1cn2nc(C3CCCCN3C(=O)c3cccc(F)c3C)cc2nc1N1CCC(C#N)C1.,Cc1cn2nc(C3CCCCN3C(=O)c3c(-c4ccccc4)ccc(F)c3C)cc2nc1N1CCC(C#N)C1 -SubComponent,Substitute a Clc1cccc(C[NH+]2CC(CBr)C2)c1 in the molecule halo with a aldehyde.,CC(=O)c1cccc(C[NH+]2CC(CBr)C2)c1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cccc(C[NH+]2CC(CBr)C2)c1 DelComponent,Modify the molecule CCC(COCC(O)CN1C(=O)NC2(CC(C)(C)[NH+](C)C(C)(C)C2)C1=O)OCC(O)CN1C(=O)NC2(CC(C)(C)[NH+](C)C(C)(C)C2)C1=O by removing a amide.,CCC(COCC(O)CN1C(=O)NC2(CC(C)(C)[NH+](C)C(C)(C)C2)C1=O)OCC(O)CC1C(NC=O)C(C)(C)[NH+](C)C1(C)C LogP,Modify the molecule Cc1ccc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)cc1F to decrease its LogP value.,Cc1ccc(NS(=O)(=O)c2ccc(Cl)nc2)cc1F MR,Please optimize the molecule CC(C)(C)OC(=O)NOC(=O)C1CCC(O)CC1 to have a higher MR value.,CC(C)(C)OC(=O)NOC(=O)C1CCC(NO)CC1 @@ -11514,7 +11514,7 @@ AtomNum,"Please generate a molecule with 17 carbon atoms, 1 oxygen atom, 6 nitro BondNum,"Please generate a molecule consisting 9 single bonds, 1 triple bond, 2 rotatable bonds, and 11 aromatic bonds.",CC(N(C)c1nc2ccccc2cc1C#N)C(C)(C)C FunctionalGroup,The molecule has and 1 benzene ring group.,COc1cccc(CNC(=O)NCCCC(C)C(=O)[O-])c1 AddComponent,Modify the molecule c1ccc(-c2ccc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cn2)cc1 by adding a benzene ring.,c1ccc(-c2ccc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)cn2)cc1 -SubComponent,Modify the molecule nitrile by substituting a COCc1c(C#N)nnn1C12CC3CC(CC(C3)C1)C2 with a aldehyde.,CC(=O)c1nnn(C23CC4CC(CC(C4)C2)C3)c1COC +SubComponent,Modify the molecule COCc1c(C#N)nnn1C12CC3CC(CC(C3)C1)C2 by substituting a nitrile with a aldehyde.,CC(=O)c1nnn(C23CC4CC(CC(C4)C2)C3)c1COC DelComponent,Modify the molecule NC(=S)c1ccnnc1N(Cc1ccsc1)C1CC1 by removing a amine.,S=Cc1ccnnc1N(Cc1ccsc1)C1CC1 LogP,Optimize the molecule Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N(CC[NH+](C)C)Cc3ccccc3F)CC2)cc1 to have a higher LogP value.,Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N(CC[NH+](C)C)Cc3ccccc3S)CC2)cc1 MR,Modify the molecule CCC(C)NC(=O)COc1cc(F)c(S(N)(=O)=O)cc1Br to have a higher MR value.,CCC(C)NC(=O)COc1cc(C(=O)[OH])c(S(N)(=O)=O)cc1Br @@ -11523,8 +11523,8 @@ AtomNum,"There is a molecule with 32 carbon atoms, and 6 oxygen atoms.",CCC1OC2( BondNum,"The molecule is composed of 12 single bonds, 3 double bonds, 7 rotatable bonds, and 16 aromatic bonds.",CCOC(=O)c1sc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1C FunctionalGroup,"There is a molecule consisting of 3 benzene ring groups, 2 hydroxyl groups, 1 amide group, 1 amine group, 1 halo group, and 1 sulfone group.",CCOc1cc(C2C(c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O AddComponent,Please add a hydroxyl to the molecule CC(C)c1cc(C(C)C)c(S(=O)(=O)C(c2ccc(C(F)(F)F)cc2)C(C)(OC(=O)c2ccccc2)C(N)=O)c(C(C)C)c1.,CC(C)c1cc(C(C)C)c(S(=O)(=O)C(c2ccc(C(F)(F)F)c(O)c2)C(C)(OC(=O)c2ccccc2)C(N)=O)c(C(C)C)c1 -SubComponent,Substitute a O=C(NC(C[NH+]1CCCC1)C(O)c1ccc(OC2CC2)c(Cl)c1)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1 in the molecule hydroxyl with a nitro.,ONC(c1ccc(OC2CC2)c(Cl)c1)C(C[NH+]1CCCC1)NC(=O)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1 -DelComponent,Modify the molecule amine by removing a Nc1cc(Br)cc(C[NH+]2CC(=O)NC(=O)C2)c1.,O=C1C[NH+](Cc2cccc(Br)c2)CC(=O)N1 +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,ONC(c1ccc(OC2CC2)c(Cl)c1)C(C[NH+]1CCCC1)NC(=O)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1 +DelComponent,Modify the molecule Nc1cc(Br)cc(C[NH+]2CC(=O)NC(=O)C2)c1 by removing a amine.,O=C1C[NH+](Cc2cccc(Br)c2)CC(=O)N1 LogP,Please modify the molecule CCCCCCCCCCCOc1ccc(B2Oc3cc(CCCCC)c(CCCCC)cc3O2)cc1 to decrease its LogP value.,CCCCCCCCCCCOB1Oc2cc(CCCCC)c(CCCCC)cc2O1 MR,Modify the molecule C=C=C(c1ccccc1)C(C)(C)O to increase its MR value.,C=C=C(c1ccccc1)C(C)(C)C(=O)[OH] QED,Modify the molecule Cc1cccn(-c2ccc(NC(=O)C3CC(C)CN3C(=O)Nc3ccc(Cl)cc3)c(F)c2)c1=O to have a lower QED value.,Cc1cccn(-c2ccc(NC(=O)C3CC(C)CN3C(=O)Nc3ccc(NO)cc3)c(F)c2)c1=O @@ -11533,7 +11533,7 @@ BondNum,"Please generate a molecule composed of 11 single bonds, 3 double bonds, FunctionalGroup,"Please generate a molecule composed of 3 benzene ring groups, 1 amine group, and 6 halo groups.",O=P(OCc1ccccc1)(OCc1ccccc1)OCc1nc(Nc2ccc(C(F)(F)F)cc2)c2ccc(-c3ncccc3C(F)(F)F)cc2n1 AddComponent,Add a carboxyl to the molecule Cc1ccc(-n2nnnc2SCC(=O)N(c2ccccc2)C2CCCCC2)cc1C.,Cc1ccc(-n2nnnc2SCC(=O)N(c2ccccc2)C2CCCC(C(=O)O)C2)cc1C SubComponent,Substitute a halo in the molecule O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(Oc2cc(C(F)(F)F)ccn2)C1 with a aldehyde.,CC(=O)C(F)(F)c1ccc(S(=O)(=O)N2CC(Oc3cc(C(F)(F)F)ccn3)C2)cc1 -DelComponent,Modify the molecule amide by removing a [NH3+]C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COc3cccc(F)c3)CSC12)c1ccccc1.,[NH3+]C(C(=O)N1CSCC(COc2cccc(F)c2)=C1C(=O)[O-])c1ccccc1 +DelComponent,Modify the molecule [NH3+]C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COc3cccc(F)c3)CSC12)c1ccccc1 by removing a amide.,[NH3+]C(C(=O)N1CSCC(COc2cccc(F)c2)=C1C(=O)[O-])c1ccccc1 LogP,Please optimize the molecule Cc1ccc(-c2csc(=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CC(C)C)cc1 to have a lower LogP value.,Cc1ccc(-c2csc(=NS(=O)(=O)N3CCOCC3)n2CC(C)C)cc1 MR,Please optimize the molecule CCOC(=O)Nc1ccc(-c2nc3cccnc3s2)cc1 to have a lower MR value.,CCOC(=O)Nc1nc2cccnc2s1 QED,Please modify the molecule CC(=O)c1ccc(N2CCC(C(=O)NCc3cccnc3)C2=O)cc1 to decrease its QED value.,CC(=O)c1ccc(N2CCC(C(=O)NCc3cccnc3)C2=O)cc1CC=O @@ -11541,7 +11541,7 @@ AtomNum,"There is a molecule composed of 25 carbon atoms, 2 oxygen atoms, and 2 BondNum,"The molecule is composed of 9 single bonds, 6 rotatable bonds, and 6 aromatic bonds.",CCCC(C)COc1ccc(OC)cc1 FunctionalGroup,"The molecule has 1 ester group, and 1 amide group.",Cc1ccc2c(COC(=O)C3CCN(C(=O)C(C)(C)C)CC3)cc(=O)oc2c1C AddComponent,Add a hydroxyl to the molecule COc1cncc(C(NN)C2CCOc3ccccc32)c1.,COc1cncc(C(NN)C2CC(O)Oc3ccccc32)c1 -SubComponent,Modify the molecule hydroxyl by substituting a COc1cc(O)c(CCC(C)(C)O)c(O)c1C(=O)C=Cc1ccc(O)c(O)c1 with a nitrile.,COc1cc(C#N)c(CCC(C)(C)O)c(O)c1C(=O)C=Cc1ccc(O)c(O)c1 +SubComponent,Modify the molecule COc1cc(O)c(CCC(C)(C)O)c(O)c1C(=O)C=Cc1ccc(O)c(O)c1 by substituting a hydroxyl with a nitrile.,COc1cc(C#N)c(CCC(C)(C)O)c(O)c1C(=O)C=Cc1ccc(O)c(O)c1 DelComponent,Modify the molecule COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CC[NH+](Cc1cc(OC)ccc1F)CC2 by removing a halo.,COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CC[NH+](Cc1cccc(OC)c1)CC2 LogP,Please modify the molecule CC(C)Nc1c(-c2ccccc2)c(-c2ccc(C[NH+]3CC(c4nc(-c5ccccn5)n[nH]4)C3)cc2)nc2nc(-c3ccccn3)nn12 to decrease its LogP value.,CC(C)Nc1c(-c2ccccc2)c(C[NH+]2CC(c3nc(-c4ccccn4)n[nH]3)C2)nc2nc(-c3ccccn3)nn12 MR,Modify the molecule O=C(NCC1(C(=O)[O-])CCCCC1)c1c[nH]c(=O)c(Br)c1 to have a lower MR value.,O=C(NCC1(C(=O)[O-])CCCCC1)c1c[nH]c(=O)c(S)c1 @@ -11560,7 +11560,7 @@ BondNum,"There is a molecule consisting of 8 single bonds, 2 double bonds, 5 rot FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 amine group, 3 halo groups, and 1 sulfide group.",Cc1c(-c2nnc(NC3CCCCC3)s2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 AddComponent,Add a hydroxyl to the molecule CCOP([O-])CCC12c3c4ccc(OC)c3OC1C1(CCC2C=C4)OCCO1.,CCOP([O-])CCC12c3c4ccc(OC)c3OC1C1(CCC2C=C4O)OCCO1 SubComponent,Please substitute a halo in the molecule COc1cc(C)nc(COc2ccccc2Br)c1 with a nitro.,COc1cc(C)nc(COc2ccccc2NO)c1 -DelComponent,Remove a O=C(CCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1ccccn1)Nc1ccc(F)cc1 from the molecule amide.,Fc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccccn2)cc1 +DelComponent,Remove a amide from the molecule O=C(CCN1C(=S)NC(c2ccccn2)C1c1cccn1Cc1ccccn1)Nc1ccc(F)cc1.,Fc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cccn2Cc2ccccn2)cc1 LogP,Modify the molecule Bc1cnn2c(NCC#C)cc(C3CC[NH2+]CC3)nc12 to have a higher LogP value.,Bc1cnn2c(CC#C)cc(C3CC[NH2+]CC3)nc12 MR,Modify the molecule COC(=O)Cc1cccc(Cl)c1COc1ccc(C)cc1Br to increase its MR value.,CC(=O)c1cccc(CC(=O)OC)c1COc1ccc(C)cc1Br QED,Modify the molecule O=C(Nc1ccnc(C(F)(F)F)c1)c1n[nH]c2ccc(-c3cccnc3)cc12 to have a higher QED value.,O=C(Nc1ccnc(C(F)F)c1)c1n[nH]c2ccc(-c3cccnc3)cc12 @@ -11568,8 +11568,8 @@ AtomNum,"Please generate a molecule consisting 33 carbon atoms, 4 oxygen atoms, BondNum,"The molecule has 23 single bonds, 3 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",CC1(C)CC(c2cccc(C(F)(F)F)c2)=C(C=CC2CC(O)CC(=O)O2)C(C)(C)C1 FunctionalGroup,"Please generate a molecule consisting 8 benzene ring groups, 2 halo groups, and 4 nitrile groups.",N#Cc1ccccc1-c1ccc(-c2ccccc2C#N)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(-c6ccccc6C#N)ccc(-c6ccccc6C#N)c5F)ccc5ccc2c3c54)c1F AddComponent,Modify the molecule CC1(C)Cc2cc(C[NH2+]C(c3ccccc3)c3nccs3)ccc2O1 by adding a benzene ring.,CC1(C)Cc2cc(C[NH2+]C(c3cccc(-c4ccccc4)c3)c3nccs3)ccc2O1 -SubComponent,Please substitute a N#Cc1ccc(NCc2ccc(F)cc2)c(N)c1 in the molecule halo with a hydroxyl.,N#Cc1ccc(NCc2ccc(O)cc2)c(N)c1 -DelComponent,Modify the molecule halo by removing a COC(=O)C(C)Nc1nc(C(F)(F)F)ccc1C(N)=S.,COC(=O)C(C)Nc1nc(C(F)F)ccc1C(N)=S +SubComponent,Please substitute a halo in the molecule N#Cc1ccc(NCc2ccc(F)cc2)c(N)c1 with a hydroxyl.,N#Cc1ccc(NCc2ccc(O)cc2)c(N)c1 +DelComponent,Modify the molecule COC(=O)C(C)Nc1nc(C(F)(F)F)ccc1C(N)=S by removing a halo.,COC(=O)C(C)Nc1nc(C(F)F)ccc1C(N)=S LogP,Please optimize the molecule CCC1(C)C(O)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-] to have a lower LogP value.,CCC1(C)C(O)CC1Oc1c(C)cc(C)cc1[SH]=O MR,Please modify the molecule CCCCNC(=O)C[NH+]1CC(CO)OC(C)(C)C1 to increase its MR value.,CC(CCNC(=O)C[NH+]1CC(CO)OC(C)(C)C1)C(=O)O QED,Modify the molecule C=CCOc1ccc(C2(C(=O)N3CCC(c4ccncc4)C3)CC2)cc1 to increase its QED value.,C=CCOc1ccc(C2(C(=O)N3CCC(c4ccnc(N)c4)C3)CC2)cc1 @@ -11578,7 +11578,7 @@ BondNum,"The molecule is composed of 11 single bonds, 3 double bonds, 4 rotatabl FunctionalGroup,The molecule has and 1 aldehyde group.,CC(C)[Si](C#CC=O)(C(C)C)C(C)C AddComponent,Please add a hydroxyl to the molecule CC1CN(CC[NH3+])CC(C)N1C.,CC1CN(CC[NH3+])CC(C)(O)N1C SubComponent,Substitute a halo in the molecule Cc1cc(C(=O)NCc2ccc(F)cc2)ccc1NC(=O)C[NH+]1CCC(C(=O)NCC(=O)Nc2cc(Cl)ccc2C(=O)N2CCC(C)CC2)CC1 with a aldehyde.,CC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)C[NH+]3CCC(C(=O)NCC(=O)Nc4cc(Cl)ccc4C(=O)N4CCC(C)CC4)CC3)c(C)c2)cc1 -DelComponent,Please remove a CC(C[NH2+]C(C)C(C)(C)C)C(N)=O from the molecule amide.,CC[NH2+]C(C)C(C)(C)C +DelComponent,Please remove a amide from the molecule CC(C[NH2+]C(C)C(C)(C)C)C(N)=O.,CC[NH2+]C(C)C(C)(C)C LogP,Modify the molecule Cc1cc(-c2cccc(NCC[NH3+])c2)c(C=C2C(=O)Nc3ccccc32)[nH]1 to have a higher LogP value.,Cc1cc(-c2cccc(NCC[NH3+])c2)c(Cc2ccccc2)[nH]1 MR,Please optimize the molecule CC(NC(=O)N1CCOCC1)c1ccc(F)c(F)c1 to have a higher MR value.,CC(O)(NC(=O)N1CCOCC1)c1ccc(F)c(F)c1 QED,Please optimize the molecule C[NH2+]C(CC1CC1)c1cccc(OC)c1F to have a lower QED value.,C[NH2+]C(CC1CC1)c1cccc(OC)c1C(=O)[OH] @@ -11586,8 +11586,8 @@ AtomNum,"There is a molecule composed of 15 carbon atoms, 1 oxygen atom, 3 nitro BondNum,"Please generate a molecule consisting 15 single bonds, 10 rotatable bonds, and 16 aromatic bonds.",CCCCCCCCCC(C)(C)c1cc(C)cc(-n2nc3ccccc3n2)c1O FunctionalGroup,There is a molecule with and 1 halo group.,COc1nc(OC2CCCCC2[NH3+])ncc1Br AddComponent,Add a hydroxyl to the molecule O=C([O-])C(C[Se])[NH2+]Cc1ccccc1.,O=C([O-])C(C[Se])[NH2+]Cc1cccc(O)c1 -SubComponent,Modify the molecule halo by substituting a Cc1c(Cl)nc2ncnn2c1NC(C)C[NH+]1CCCCC1 with a thiol.,Cc1c(S)nc2ncnn2c1NC(C)C[NH+]1CCCCC1 -DelComponent,Remove a O=C1C(=O)C2C(c3ccccc3)=CN(S(=O)(=O)c3ccccc3)C2C2=C1C1CCCCC1=CC2 from the molecule benzene ring.,O=C1C(=O)C2C=CN(S(=O)(=O)c3ccccc3)C2C2=C1C1CCCCC1=CC2 +SubComponent,Modify the molecule Cc1c(Cl)nc2ncnn2c1NC(C)C[NH+]1CCCCC1 by substituting a halo with a thiol.,Cc1c(S)nc2ncnn2c1NC(C)C[NH+]1CCCCC1 +DelComponent,Remove a benzene ring from the molecule O=C1C(=O)C2C(c3ccccc3)=CN(S(=O)(=O)c3ccccc3)C2C2=C1C1CCCCC1=CC2.,O=C1C(=O)C2C=CN(S(=O)(=O)c3ccccc3)C2C2=C1C1CCCCC1=CC2 LogP,Please modify the molecule Cc1ccccc1NC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3c(C)cccc3C(=O)Nc3ccc(F)cc3)CC2)c1 to decrease its LogP value.,Cc1ccccc1NC(=O)c1ccc(O)c(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3c(C)cccc3C(=O)Nc3ccc(F)cc3)CC2)c1 MR,Modify the molecule N#Cc1cccc(C[NH+]2CCc3c([nH]c(=S)[nH]c3=O)C2)c1 to increase its MR value.,O=c1[nH]c(=S)[nH]c2c1CC[NH+](Cc1cccc(S)c1)C2 QED,Please optimize the molecule CC[NH2+]Cc1ccn(CCOCCO)c1 to have a lower QED value.,CC[NH2+]Cc1ccn(CCOC(O)CO)c1 @@ -11595,8 +11595,8 @@ AtomNum,"The molecule consists of 17 carbon atoms, 4 oxygen atoms, 3 nitrogen at BondNum,"There is a molecule with 9 single bonds, 4 rotatable bonds, and 5 aromatic bonds.",CC(C)[NH2+]Cc1c[nH+]c(Br)n1C(C)C FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, and 1 amide group.",CCc1cccc(-c2ccc(CC(CC(=O)[O-])NC(=O)CCC(=O)[O-])cc2)c1 AddComponent,Add a amine to the molecule CCOC1CC(Nc2ncnc3nc[nH]c23)C12CCCCC2.,CCOC1CC(Nc2ncnc3nc(N)[nH]c23)C12CCCCC2 -SubComponent,Modify the molecule nitrile by substituting a CC(C)(C)c1ccc(S(=O)(=O)NC2CCC(Oc3nccnc3C#N)CC2)cc1 with a carboxyl.,CC(C)(C)c1ccc(S(=O)(=O)NC2CCC(Oc3nccnc3C(=O)[OH])CC2)cc1 -DelComponent,Remove a COCCNC(=O)CN1C(=O)SC(=Cc2ccc(OC)c3cccc(OC)c23)C1=O from the molecule amide.,COCCN1C(=O)SC(=Cc2ccc(OC)c3cccc(OC)c23)C1=O +SubComponent,Modify the molecule CC(C)(C)c1ccc(S(=O)(=O)NC2CCC(Oc3nccnc3C#N)CC2)cc1 by substituting a nitrile with a carboxyl.,CC(C)(C)c1ccc(S(=O)(=O)NC2CCC(Oc3nccnc3C(=O)[OH])CC2)cc1 +DelComponent,Remove a amide from the molecule COCCNC(=O)CN1C(=O)SC(=Cc2ccc(OC)c3cccc(OC)c23)C1=O.,COCCN1C(=O)SC(=Cc2ccc(OC)c3cccc(OC)c23)C1=O LogP,Modify the molecule CCC[NH+](CCC)CCc1ccc(N)c(Br)c1 to decrease its LogP value.,CCC[NH+](CCC)CCc1ccc(N)c(S)c1 MR,Optimize the molecule CCC1C[NH+](C(C)C(=O)NC2CCS(=O)(=O)C2)CCS1 to have a higher MR value.,CCC1C[NH+](C(C)(C(=O)O)C(=O)NC2CCS(=O)(=O)C2)CCS1 QED,Optimize the molecule CCC(=O)N1CCN(c2nc(CC#N)nc(COC)c2Cc2cccc(Cl)c2)CC1 to have a higher QED value.,CCC(=O)N1CCN(c2nc(C)nc(COC)c2Cc2cccc(Cl)c2)CC1 @@ -11613,7 +11613,7 @@ AtomNum,"The molecule contains 9 carbon atoms, 1 oxygen atom, and 1 nitrogen ato BondNum,"There is a molecule composed of 13 single bonds, 1 double bond, 3 rotatable bonds, and 6 aromatic bonds.",CN(CC1C[NH2+]CCO1)C(=O)c1c(F)cccc1F FunctionalGroup,The molecule has and 1 sulfide group.,CN(CCCC1CCCO1)C(=O)Nc1ccc2ncsc2c1 AddComponent,Add a hydroxyl to the molecule CC(=O)C(N=Nc1ccc(Cl)cc1)(Sc1nc(=O)cc(C)[nH]1)C(C)=O.,CC(=O)C(N=Nc1ccc(Cl)c(O)c1)(Sc1nc(=O)cc(C)[nH]1)C(C)=O -SubComponent,Modify the molecule nitro by substituting a O=C([O-])CN1CCCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(Cc2ccc([N+](=O)[O-])cc2)C[NH+](CC(=O)[O-])CC1 with a thiol.,O=[SH]c1ccc(CC2C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])C2)cc1 +SubComponent,Modify the molecule O=C([O-])CN1CCCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC(Cc2ccc([N+](=O)[O-])cc2)C[NH+](CC(=O)[O-])CC1 by substituting a nitro with a thiol.,O=[SH]c1ccc(CC2C[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CCCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])C2)cc1 DelComponent,Please remove a halo from the molecule COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(CCCCCCO)CC3)cc1.,COc1ccc(-n2nc(C(F)F)c3c2C(=O)N(CCCCCCO)CC3)cc1 LogP,Please optimize the molecule CCCOC1(C(=O)Nc2cc(C)c(OCC)c(C)c2)CCCCC1 to have a higher LogP value.,CCCOC1(C(=O)Nc2cc(C)c(OCC)c(Cc3ccccc3)c2)CCCCC1 MR,Modify the molecule Cc1cccc2cc(C[NH+]3CCCC3C(N)=O)c(-c3cccc(Cl)c3)nc12 to increase its MR value.,Cc1cccc2cc(C[NH+]3CCCC3C(N)=O)c(-c3cccc(S)c3)nc12 @@ -11622,8 +11622,8 @@ AtomNum,"Please generate a molecule consisting 22 carbon atoms, 5 oxygen atoms, BondNum,"Please generate a molecule consisting 13 single bonds, 1 double bond, 10 rotatable bonds, and 12 aromatic bonds.",CCOc1ccc(NC(=O)CNc2ccc(OCCOC)cc2)cc1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 hydroxyl group.",CCC(C)C(O)C[NH2+]Cc1cn[nH]c1-c1ccccc1 AddComponent,Please add a benzene ring to the molecule CCCCC(=O)Nc1cccc(C(=O)CCNC(=O)OC(C)(C)C)c1.,CC(CCC(=O)Nc1cccc(C(=O)CCNC(=O)OC(C)(C)C)c1)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a O=C(NCC1(c2ccc(F)cc2)CCCC1)c1ccc(NC(=O)C2CC2)s1 with a aldehyde.,CC(=O)c1ccc(C2(CNC(=O)c3ccc(NC(=O)C4CC4)s3)CCCC2)cc1 -DelComponent,Remove a O=C(Oc1ccc(O)cc1)c1ccc(OC(=O)C2CCC(O)CC2)cc1 from the molecule benzene ring.,O=C(OO)c1ccc(OC(=O)C2CCC(O)CC2)cc1 +SubComponent,Modify the molecule O=C(NCC1(c2ccc(F)cc2)CCCC1)c1ccc(NC(=O)C2CC2)s1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(C2(CNC(=O)c3ccc(NC(=O)C4CC4)s3)CCCC2)cc1 +DelComponent,Remove a benzene ring from the molecule O=C(Oc1ccc(O)cc1)c1ccc(OC(=O)C2CCC(O)CC2)cc1.,O=C(OO)c1ccc(OC(=O)C2CCC(O)CC2)cc1 LogP,Optimize the molecule COc1cc(C)c(C[NH+]2CC(C(=O)[O-])CC(C(=O)N3CCOCC3)C2)cc1C to have a lower LogP value.,COCCC[NH+]1CC(C(=O)[O-])CC(C(=O)N2CCOCC2)C1 MR,Optimize the molecule CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccccc3OC)C2=O)n1 to have a lower MR value.,CCCc1cc(C(O)(C(F)F)C(F)(F)F)ccc1Oc1cccc(CN2C(=O)NC(C)(c3ccccc3OC)C2=O)n1 QED,Please optimize the molecule CCC1(C[NH+]2CCOCC(Cl)C2)CCC1 to have a higher QED value.,CCC1(C[NH+]2CCOCC(C(=O)[OH])C2)CCC1 @@ -11631,8 +11631,8 @@ AtomNum,"There is a molecule consisting of 16 carbon atoms, 2 oxygen atoms, and BondNum,"The molecule has 6 single bonds, 3 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",NNc1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 2 amide groups, and 2 halo groups.",CCNC(=O)C1CCN(C(=O)c2ccc(F)cc2Br)CC1 AddComponent,Modify the molecule CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CS(=O)(=O)[O-])NC(=O)C(CS(=O)(=O)[O-])NC(=O)C(CS(=O)(=O)[O-])NC(=O)C(CS(=O)(=O)[O-])NC(=O)CCC(NC(=O)c1ccc(N=NCc2ccccc2)nc1)C(=O)NC(CS(=O)(=O)[O-])C(=O)NC(CS(=O)(=O)[O-])C(=O)NC(CS(=O)(=O)[O-])C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCOCCOCCOCCCNC(=O)CCCCn1nnnc1C(C)(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1 by adding a hydroxyl.,CC(C)(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)c1nnnn1CCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CS(=O)(=O)[O-])NC(=O)C(CS(=O)(=O)[O-])NC(=O)C(CS(=O)(=O)[O-])NC(=O)C(CS(=O)(=O)[O-])NC(=O)CCC(NC(=O)c1ccc(N=NCc2ccccc2)nc1)C(=O)NC(CS(=O)(=O)[O-])C(=O)NC(CS(=O)(=O)[O-])C(=O)NC(CS(=O)(=O)[O-])C(=O)NC(CS(=O)(=O)[O-])C(=O)NCCCOCCOCCOCCCNC(=O)CCCCn1nnnc1C(C)(C)CCCCOc1cc(-c2ccccc2)cc(-c2ccc(O)cc2)n1 -SubComponent,Please substitute a CCCOCC[NH2+]C(C)CCCCl in the molecule halo with a aldehyde.,CC(=O)CCCC(C)[NH2+]CCOCCC -DelComponent,Modify the molecule benzene ring by removing a C=CCn1c(CN(CCOC)C(=O)NCC)c[nH+]c1S(=O)(=O)Cc1ccccc1.,C=CCn1c(CN(CCOC)C(=O)NCC)c[nH+]c1S(C)(=O)=O +SubComponent,Please substitute a halo in the molecule CCCOCC[NH2+]C(C)CCCCl with a aldehyde.,CC(=O)CCCC(C)[NH2+]CCOCCC +DelComponent,Modify the molecule C=CCn1c(CN(CCOC)C(=O)NCC)c[nH+]c1S(=O)(=O)Cc1ccccc1 by removing a benzene ring.,C=CCn1c(CN(CCOC)C(=O)NCC)c[nH+]c1S(C)(=O)=O LogP,Modify the molecule O=S(=O)(Cl)CC1(COCc2ccccc2F)CCCC1 to decrease its LogP value.,O=S(=O)(Cl)CC1(COCF)CCCC1 MR,Optimize the molecule O=C(NN=Cc1ccccn1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1 to have a lower MR value.,O=C(Cl)Nc1cccc(C(=O)NN=Cc2ccccn2)c1 QED,Please modify the molecule O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1cc(F)cc(F)c1 to increase its QED value.,O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1cccc(F)c1 @@ -11658,7 +11658,7 @@ AtomNum,"The molecule contains 11 carbon atoms, 3 oxygen atoms, and 4 nitrogen a BondNum,"The molecule consists of 15 single bonds, 1 double bond, 7 rotatable bonds, and 12 aromatic bonds.",COc1ccc(CNc2ncc(C(N)=O)cc2Cl)c(OC2CCCC2)c1 FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 amide group.",CCOc1ccccc1C(=O)NC(C)c1ccnn1CC AddComponent,Modify the molecule Cc1ccccc1NC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(C)c(NC(=O)c4ccccc4F)c3)CC2)c(C)c1 by adding a benzene ring.,Cc1ccccc1NC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(C)c(NC(=O)c4ccccc4F)c3)CC2c2ccccc2)c(C)c1 -SubComponent,Modify the molecule halo by substituting a CCC(Oc1ccc(F)cc1)C(=O)N1CCC(c2nc3ccccc3cc2C(N)=O)CC1 with a carboxyl.,CCC(Oc1ccc(C(=O)[OH])cc1)C(=O)N1CCC(c2nc3ccccc3cc2C(N)=O)CC1 +SubComponent,Modify the molecule CCC(Oc1ccc(F)cc1)C(=O)N1CCC(c2nc3ccccc3cc2C(N)=O)CC1 by substituting a halo with a carboxyl.,CCC(Oc1ccc(C(=O)[OH])cc1)C(=O)N1CCC(c2nc3ccccc3cc2C(N)=O)CC1 DelComponent,Remove a halo from the molecule COCCCCC[NH2+]Cc1c(Cl)cccc1S(C)(=O)=O.,COCCCCC[NH2+]Cc1ccccc1S(C)(=O)=O LogP,Modify the molecule Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)C(C)NC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1 to decrease its LogP value.,CC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3ccc(C(=O)N4CCC(C)CC4)cc3C)CC2)cc1C(=O)N1CCCC1 MR,Please optimize the molecule CC(C)c1ccc(N2CC[NH+](C)C(CCO)C2)cc1 to have a lower MR value.,CC(C)N1CC[NH+](C)C(CCO)C1 @@ -11676,8 +11676,8 @@ AtomNum,"Please generate a molecule consisting 9 carbon atoms, 2 oxygen atoms, 1 BondNum,"The molecule consists of 7 single bonds, 1 triple bond, 3 rotatable bonds, and 11 aromatic bonds.",Cc1nn(C)c(COc2cccc(C#N)c2)c1Cl FunctionalGroup,"The molecule is composed of 1 benzene ring group, 2 halo groups, and 1 nitrile group.",Cc1cc2nc(-c3ccc(F)cc3)c(CC#N)n2cc1Br AddComponent,Modify the molecule CCCCCN(C(=O)OCC)c1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2c1 by adding a hydroxyl.,CCCCCN(C(=O)OCC)c1ccc2nc(CCCC)n(Cc3ccc(-c4cccc(O)c4OC(=O)OC(C)(C)C)cc3)c2c1 -SubComponent,Modify the molecule halo by substituting a Cc1nc2sccn2c1CCl with a thiol.,Cc1nc2sccn2c1CS -DelComponent,Modify the molecule amine by removing a Cc1cc(Nc2cncc(N3C=[NH+]C=CC3)c2)nc2ccccc12.,Cc1cc(Nc2cncc(N3CC=CC3)c2)nc2ccccc12 +SubComponent,Modify the molecule Cc1nc2sccn2c1CCl by substituting a halo with a thiol.,Cc1nc2sccn2c1CS +DelComponent,Modify the molecule Cc1cc(Nc2cncc(N3C=[NH+]C=CC3)c2)nc2ccccc12 by removing a amine.,Cc1cc(Nc2cncc(N3CC=CC3)c2)nc2ccccc12 LogP,Modify the molecule CCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C(C)(C)C)C(=O)N(C(=O)C(C)(C)C)C(C)C)C(=O)OC(CC(C)C)CC(C)(O)C(F)(F)F to increase its LogP value.,CCC(C)(CC(C)(CC(C)C(=O)OC(C)(C)C(C)(C)C)C(=O)N(C(=O)C(C)(C)C)C(C)C)C(=O)OC(CC(C)C)CC(C)(S)C(F)(F)F MR,Please modify the molecule CCS(=O)(=O)NCc1ccc(OC(C)C)cc1 to increase its MR value.,CC(C)Oc1ccc(CNS(=O)(=O)CCO)cc1 QED,Modify the molecule O=C(CSc1cc(Cl)ccc1Cl)NCc1cccnc1 to decrease its QED value.,O=C(CSc1cc(Cl)ccc1Cl)NCc1cccnc1O @@ -11685,7 +11685,7 @@ AtomNum,"Please generate a molecule composed of 11 carbon atoms, 3 oxygen atoms, BondNum,"Please generate a molecule with 13 single bonds, 5 rotatable bonds, and 6 aromatic bonds.",CCOc1cc(OCC2CCOCC2)ccc1N FunctionalGroup,"The molecule contains 1 ester group, and 2 amine groups.",CCOC(=O)C1CCN(c2ncnc(Nc3cccnc3)c2N)CC1 AddComponent,Please add a benzene ring to the molecule CNC(=O)C(C)[NH2+]C(C)CC(=O)OC.,CNC(=O)C(C)[NH2+]C(C)C(C(=O)OC)c1ccccc1 -SubComponent,Modify the molecule hydroxyl by substituting a CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(N(Cc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)C(=O)[O-])cc2)cc1 with a nitrile.,CCNC(=O)c1nnc(-c2cc(C(C)C)c(C#N)cc2O)n1-c1ccc(Oc2ccc(N(Cc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)C(=O)[O-])cc2)cc1 +SubComponent,Modify the molecule CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(Oc2ccc(N(Cc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)C(=O)[O-])cc2)cc1 by substituting a hydroxyl with a nitrile.,CCNC(=O)c1nnc(-c2cc(C(C)C)c(C#N)cc2O)n1-c1ccc(Oc2ccc(N(Cc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)C(=O)[O-])cc2)cc1 DelComponent,Remove a halo from the molecule CC1(n2c(=S)[nH]c3c(F)cc(F)cc32)CCOC1.,CC1(n2c(=S)[nH]c3c(F)cccc32)CCOC1 LogP,Please modify the molecule CC(C)(C)c1ccccc1S(=O)(=O)[N-]c1nc2ncccn2n1 to decrease its LogP value.,CC(C)(C)S(=O)(=O)[N-]c1nc2ncccn2n1 MR,Please modify the molecule COc1cc2c(cc1Oc1cccc(N(C)C)c1)NC(=O)C21CC[NH+](CC2CC2)CC1 to decrease its MR value.,COc1ccc(C2CC[NH+](CC3CC3)C2)cc1Oc1cccc(N(C)C)c1 @@ -11703,8 +11703,8 @@ AtomNum,"There is a molecule composed of 10 carbon atoms, 1 oxygen atom, and 3 n BondNum,"Please generate a molecule consisting 7 single bonds, 4 rotatable bonds, and 12 aromatic bonds.",OC(CSc1ccc(Br)cc1)c1cncc(F)c1 FunctionalGroup,Please generate a molecule composed of and 2 amine groups.,Cc1nn(C(C)C)c(NC(C)(C)C)c1N AddComponent,Please add a amine to the molecule CC[NH+](CCCCC(C)(N)C#N)C(C)C.,CC[NH+](CCCC(N)C(C)(N)C#N)C(C)C -SubComponent,Modify the molecule nitrile by substituting a N#CCc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1 with a halo.,Nc1ccc(NS(=O)(=O)c2ccc(CBr)cc2)nc1 -DelComponent,Please remove a O=C([O-])C[NH+](CCc1ccc(F)c(F)c1)C1CC1 from the molecule halo.,O=C([O-])C[NH+](CCc1cccc(F)c1)C1CC1 +SubComponent,Modify the molecule N#CCc1ccc(S(=O)(=O)Nc2ccc(N)cn2)cc1 by substituting a nitrile with a halo.,Nc1ccc(NS(=O)(=O)c2ccc(CBr)cc2)nc1 +DelComponent,Please remove a halo from the molecule O=C([O-])C[NH+](CCc1ccc(F)c(F)c1)C1CC1.,O=C([O-])C[NH+](CCc1cccc(F)c1)C1CC1 LogP,Please optimize the molecule COC(=O)C([NH3+])c1cc2ncc(Cl)cc2[nH]1 to have a lower LogP value.,COC(=O)C([NH3+])c1cc2ncc(C(=O)[OH])cc2[nH]1 MR,Modify the molecule Nc1c(Nc2ccncc2)ncnc1Oc1cccc2ccccc12 to increase its MR value.,Nc1c(Nc2ccncc2C(=O)O)ncnc1Oc1cccc2ccccc12 QED,Modify the molecule CCCN(CCC)c1cc(Cl)ccc1C[NH2+]C to decrease its QED value.,CCCN(CCC)c1cc(O)ccc1C[NH2+]C @@ -11712,8 +11712,8 @@ AtomNum,"Please generate a molecule composed of 10 carbon atoms, 3 oxygen atoms, BondNum,"The molecule consists of 8 single bonds, 4 rotatable bonds, and 12 aromatic bonds.",CCc1ccc(C(C)Nc2ncnc(C)c2Cl)cc1 FunctionalGroup,There is a molecule consisting of and 3 benzene ring groups.,C=C(c1cccc(Cc2cc(-c3ccc(C)cc3)cc(C3CCCCC3)c2)c1)C(C)C AddComponent,Add a benzene ring to the molecule C[N+](C)([O-])CCCNS(=O)[O-].,C[N+](C)([O-])CC(CNS(=O)[O-])c1ccccc1 -SubComponent,Please substitute a NC(=O)CCN(C(=O)COC(=O)C=Cc1cc(Br)ccc1F)c1ccc(F)cc1 in the molecule halo with a hydroxyl.,NC(=O)CCN(C(=O)COC(=O)C=Cc1cc(O)ccc1F)c1ccc(F)cc1 -DelComponent,Please remove a Cc1cccc(OCCSCc2cc(C)no2)c1 from the molecule benzene ring.,COCCSCc1cc(C)no1 +SubComponent,Please substitute a halo in the molecule NC(=O)CCN(C(=O)COC(=O)C=Cc1cc(Br)ccc1F)c1ccc(F)cc1 with a hydroxyl.,NC(=O)CCN(C(=O)COC(=O)C=Cc1cc(O)ccc1F)c1ccc(F)cc1 +DelComponent,Please remove a benzene ring from the molecule Cc1cccc(OCCSCc2cc(C)no2)c1.,COCCSCc1cc(C)no1 LogP,Optimize the molecule CC=C([NH+]=C1C(=C(C)C)[NH2+]CCN1Cc1c(F)ccc(F)c1Cl)n1cnnc1C[NH+](CCC)CCC to have a lower LogP value.,CC=C([NH+]=C1C(=C(C)C)[NH2+]CCN1Cc1c(F)ccc(F)c1Cl)n1cnnc1C[NH+](CCC)C(O)CC MR,Please optimize the molecule O=C(C#Cc1ccccc1)CC(=O)c1ccccc1 to have a higher MR value.,O=C(C#Cc1ccccc1-c1ccccc1)CC(=O)c1ccccc1 QED,Optimize the molecule COc1ccc(COCC(O)CNC(=O)c2oc3ccc(OC)cc3c2C)cc1 to have a higher QED value.,COc1ccc(COCC(O)Cc2(C)c3cc(OC)ccc3o-2)cc1 @@ -11730,7 +11730,7 @@ AtomNum,"There is a molecule with 18 carbon atoms, 5 oxygen atoms, and 2 nitroge BondNum,"There is a molecule with 9 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",COc1ccc2[nH+]c(C)cc(N(C)C)c2c1CC(=O)[O-] FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 2 halo groups.",CC(C)CC([NH3+])c1cncn1-c1cc(Cl)cc(Cl)c1 AddComponent,Add a benzene ring to the molecule CCn1nc(C)c(Cl)c1CNc1ccc(CCCl)cc1.,CCn1nc(C)c(Cl)c1CNc1ccc(CC(Cl)c2ccccc2)cc1 -SubComponent,Please substitute a Clc1cc(Br)cnc1NCC1CCCCO1 in the molecule halo with a thiol.,Sc1cc(Br)cnc1NCC1CCCCO1 +SubComponent,Please substitute a halo in the molecule Clc1cc(Br)cnc1NCC1CCCCO1 with a thiol.,Sc1cc(Br)cnc1NCC1CCCCO1 DelComponent,Remove a amine from the molecule CCn1cc(C)[nH+]c1CNC(C)C.,CCn1cc(C)[nH+]c1CC(C)C LogP,Please modify the molecule CCCCc1nc(Cl)c(C=C(Cc2ccccc2)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 to decrease its LogP value.,CCCCc1nc(NO)c(C=C(Cc2ccccc2)C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 MR,Please modify the molecule Cc1cccc(CCC(=O)n2sc3ccccc3c2=O)c1 to decrease its MR value.,CCCC(=O)n1sc2ccccc2c1=O @@ -11739,7 +11739,7 @@ AtomNum,"Please generate a molecule with 12 carbon atoms, 3 oxygen atoms, and 3 BondNum,"There is a molecule consisting of 18 single bonds, 6 double bonds, 9 rotatable bonds, and 23 aromatic bonds.",CCOC(=O)C1=C(C)n2c(sc(=Cc3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])c2=O)=NC1c1ccc(Br)cc1 FunctionalGroup,The molecule is composed of and 2 benzene ring groups.,[SiH3]C1(c2ccc(Oc3ccccc3)cc2)CCCCO1 AddComponent,Add a hydroxyl to the molecule CCCC1CCC(OCC2CCC(C(F)=CC(F)(F)F)CC2)CC1.,CCCC1CCC(OC(O)C2CCC(C(F)=CC(F)(F)F)CC2)CC1 -SubComponent,Substitute a Cc1ccc(C)c(NC(=O)CSc2cccc(NC(=O)C(=Cc3ccc(F)cc3)NC(=O)c3ccccc3)c2)c1 in the molecule halo with a carboxyl.,Cc1ccc(C)c(NC(=O)CSc2cccc(NC(=O)C(=Cc3ccc(C(=O)[OH])cc3)NC(=O)c3ccccc3)c2)c1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,Cc1ccc(C)c(NC(=O)CSc2cccc(NC(=O)C(=Cc3ccc(C(=O)[OH])cc3)NC(=O)c3ccccc3)c2)c1 DelComponent,Please remove a benzene ring from the molecule c1ccc(-c2ccc(C3N(c4ccccc4)CCN3c3ccccc3)cc2)cc1.,c1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1 LogP,Please modify the molecule CCN(Cc1ccc(Cl)s1)C(=O)CCCCO to increase its LogP value.,CCCCC(=O)N(CC)Cc1ccc(Cl)s1 MR,Modify the molecule Cc1ccc(C(=O)Nc2ncc(I)cc2C)cc1[N+](=O)[O-] to decrease its MR value.,Cc1cc(I)cnc1NC(=O)c1c-c(C)(O[O-])cc1 @@ -11758,7 +11758,7 @@ BondNum,"Please generate a molecule with 11 single bonds, 1 double bond, 4 rotat FunctionalGroup,"Please generate a molecule with 1 ketone group, and 1 halo group.",CCc1nn(C)c(CC(=O)CC2CC[NH2+]C2)c1Cl AddComponent,Add a benzene ring to the molecule CCOc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1.,CC(Oc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1 SubComponent,Substitute a hydroxyl in the molecule CC(C)OCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1ccccc1 with a nitro.,CC(C)OCCN1C(=O)C(NO)=C(C(=O)c2ccco2)C1c1ccccc1 -DelComponent,Modify the molecule amide by removing a COC(=O)C(CN1CCCCCC1=O)NC(C)=O.,COC(=O)CCN1CCCCCC1=O +DelComponent,Modify the molecule COC(=O)C(CN1CCCCCC1=O)NC(C)=O by removing a amide.,COC(=O)CCN1CCCCCC1=O LogP,Modify the molecule CC(C)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)cc1 to have a lower LogP value.,CC(C)COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)cc1O MR,Please modify the molecule CCn1cncc1S(=O)(=O)NC1CS(=O)(=O)c2ccccc21 to decrease its MR value.,CCn1cncc1S(=O)(=O)C1CS(=O)(=O)c2ccccc21 QED,Optimize the molecule CCSC(SCC)C(C(=C(SC)SC)[N+](=O)[O-])[N+](=O)[O-] to have a lower QED value.,CCSC(SCC)C(C(=C(SC)SCC(=O)O)[N+](=O)[O-])[N+](=O)[O-] @@ -11767,7 +11767,7 @@ BondNum,"There is a molecule consisting of 14 single bonds, 1 double bond, and 2 FunctionalGroup,"The molecule has 1 benzene ring group, and 1 amine group.",COCc1cc(-c2cnoc2N)ccc1OC AddComponent,Modify the molecule COC(=O)[N-]C(=O)COC(=O)C(=Cc1ccccc1OC)c1ccccc1 by adding a amine.,COC(=O)[N-]C(=O)COC(=O)C(=Cc1ccccc1OCN)c1ccccc1 SubComponent,Substitute a halo in the molecule Cc1nc(-c2ccc(Cl)c(Cl)c2)n(C[NH+]2CCCC(c3nc4ccccc4o3)C2)n1 with a hydroxyl.,Cc1nc(-c2ccc(O)c(Cl)c2)n(C[NH+]2CCCC(c3nc4ccccc4o3)C2)n1 -DelComponent,Modify the molecule benzene ring by removing a CCC([NH2+]C(C)C(N)=O)c1ccc(OCc2ccccc2F)cc1.,CCC([NH2+]C(C)C(N)=O)c1ccc(OCF)cc1 +DelComponent,Modify the molecule CCC([NH2+]C(C)C(N)=O)c1ccc(OCc2ccccc2F)cc1 by removing a benzene ring.,CCC([NH2+]C(C)C(N)=O)c1ccc(OCF)cc1 LogP,Optimize the molecule COCCC(=O)Cc1ccc(OC)c(F)c1 to have a lower LogP value.,COCCC(=O)C(F)OC MR,Please modify the molecule Cc1ccc(OCCCn2cc(CS(C)(=O)=O)nn2)cc1 to decrease its MR value.,COCCCn1cc(CS(C)(=O)=O)nn1 QED,Optimize the molecule CC(C)(CNC(=O)CCc1ccccc1C(=O)[O-])c1cccc(F)c1 to have a lower QED value.,CC(C)(CNC(=O)CCc1ccccc1C(=O)[O-])c1cccc(NO)c1 @@ -11775,7 +11775,7 @@ AtomNum,"There is a molecule with 17 carbon atoms, 4 oxygen atoms, 2 nitrogen at BondNum,"There is a molecule composed of 21 single bonds, 5 double bonds, 10 rotatable bonds, and 17 aromatic bonds.",COc1cccc(Cn2nc(C)c(C=CC(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2Cl)c1 FunctionalGroup,"The molecule consists of 2 hydroxyl groups, 1 ketone group, 1 ester group, 3 amine groups, and 2 halo groups.",CCOC(=O)C1(F)OC(C(O)C(=O)CO)C(C)C([NH+]=C(N)N)C1F AddComponent,Modify the molecule CC(C)C[NH+](CCC(N)=[NH+]O)CC1CCCCC1 by adding a hydroxyl.,CC(C)C[NH+](CCC(N)=[NH+]O)CC1CCCC(O)C1 -SubComponent,Modify the molecule hydroxyl by substituting a Nc1ccc(O)cc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 with a nitrile.,N#Cc1ccc(N)c(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c1 +SubComponent,Modify the molecule Nc1ccc(O)cc1C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 by substituting a hydroxyl with a nitrile.,N#Cc1ccc(N)c(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c1 DelComponent,Please remove a amine from the molecule CCNc1nc(NCc2ccsc2)nc(-n2cncn2)n1.,CCNc1nc(Cc2ccsc2)nc(-n2cncn2)n1 LogP,Modify the molecule CCN(CC)C(=O)C1CCC[NH+](Cc2nc3ccccc3n2CC)C1 to increase its LogP value.,CCN(CC)C(=O)C1CC(c2ccccc2)C[NH+](Cc2nc3ccccc3n2CC)C1 MR,Modify the molecule Oc1ccc(CC(O)Cc2ccc(F)cc2)cc1 to have a higher MR value.,ONc1ccc(CC(O)Cc2ccc(O)cc2)cc1 @@ -11784,8 +11784,8 @@ AtomNum,"Please generate a molecule with 32 carbon atoms, 5 oxygen atoms, 6 nitr BondNum,"There is a molecule composed of 13 single bonds, 1 double bond, 9 rotatable bonds, and 5 aromatic bonds.",CC(=O)Nc1ccsc1C[NH2+]CCOCCC(C)C FunctionalGroup,"There is a molecule with 3 benzene ring groups, 5 amide groups, and 2 halo groups.",Cc1ccc(NC(=O)CNC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)N4CCCC(C)C4)ccc3Cl)CC2)cc1NC(=O)c1cccc(Cl)c1 AddComponent,Modify the molecule CCC(C)NC(=O)c1ccc(NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)Nc4cccc(F)c4)ccc3C)CC2)cc1Cl by adding a hydroxyl.,CCC(C)NC(=O)c1ccc(NC(=O)C2CC[NH+](C(C)C(=O)Nc3c(C)ccc(C(=O)Nc4cccc(F)c4)c3O)CC2)cc1Cl -SubComponent,Substitute a CCCCCC[NH2+]CCOc1cccc(C)c1F in the molecule halo with a nitrile.,CCCCCC[NH2+]CCOc1cccc(C)c1C#N -DelComponent,Remove a COCCSc1nncn1-c1ccc(C)cc1C from the molecule benzene ring.,CCn1cnnc1SCCOC +SubComponent,Substitute a halo in the molecule with a nitrile.,CCCCCC[NH2+]CCOc1cccc(C)c1C#N +DelComponent,Remove a benzene ring from the molecule COCCSc1nncn1-c1ccc(C)cc1C.,CCn1cnnc1SCCOC LogP,Please modify the molecule Cc1cncc(C2(O)CCC(C)(C)C2)c1 to increase its LogP value.,Cc1cc(C2(O)CCC(C)(C)C2)cnc1-c1ccccc1 MR,Optimize the molecule CC[NH2+]C(c1ccc(Cl)s1)c1cc(C)nn1CC to have a higher MR value.,CCn1nc(C)cc1C([NH2+]CCO)c1ccc(Cl)s1 QED,Please modify the molecule NC(=O)C1C[NH2+]CCN1Cc1ccc2c(c1)CCO2 to increase its QED value.,c1cc2c(cc1CN1CC[NH2+]C1)CCO2 @@ -11802,8 +11802,8 @@ AtomNum,"The molecule has 14 carbon atoms, 4 oxygen atoms, and 2 nitrogen atoms. BondNum,"The molecule has 6 single bonds, 3 rotatable bonds, and 12 aromatic bonds.",CN(C)c1ccc(Nc2ccncc2Br)cc1 FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 ester group, 1 amide group, 1 amine group, and 1 sulfide group.",CCC(Oc1ccc(C=C2SC(Nc3ccccc3C(=O)OC)=[NH+]C2=O)cc1)C(=O)[O-] AddComponent,Add a hydroxyl to the molecule Cc1ccc(NCC2(C)CCCS2)c(C(N)=S)c1.,Cc1cc(O)c(NCC2(C)CCCS2)c(C(N)=S)c1 -SubComponent,Modify the molecule hydroxyl by substituting a O=C(CSc1ccc2ccccc2c1)c1ccc(O)cc1 with a aldehyde.,CC(=O)c1ccc(C(=O)CSc2ccc3ccccc3c2)cc1 -DelComponent,Modify the molecule amide by removing a COc1ccc(CNC(=O)Cn2c(-c3cccs3)cc3ccccc32)cc1.,COc1ccc(Cn2c(-c3cccs3)cc3ccccc32)cc1 +SubComponent,Modify the molecule O=C(CSc1ccc2ccccc2c1)c1ccc(O)cc1 by substituting a hydroxyl with a aldehyde.,CC(=O)c1ccc(C(=O)CSc2ccc3ccccc3c2)cc1 +DelComponent,Modify the molecule COc1ccc(CNC(=O)Cn2c(-c3cccs3)cc3ccccc32)cc1 by removing a amide.,COc1ccc(Cn2c(-c3cccs3)cc3ccccc32)cc1 LogP,Please optimize the molecule NC(=[NH+]CCc1cccc(F)c1)N1CCSCC1 to have a lower LogP value.,NC(=[NH+]CCc1cccc(C(=O)[OH])c1)N1CCSCC1 MR,Please modify the molecule CCC(COC(=O)c1ccc(-n2cccc2)cc1)Nc1ccc([N+](=O)[O-])cn1 to increase its MR value.,CCC(COC(=O)c1ccc(-n2cccc2)c(-c2ccccc2)c1)Nc1ccc([N+](=O)[O-])cn1 QED,Modify the molecule COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=O)C1=Cc1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)o1 to have a higher QED value.,COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=O)C1=Cc1ccc(CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)o1 @@ -11829,8 +11829,8 @@ AtomNum,"Please generate a molecule composed of 18 carbon atoms, 2 oxygen atoms, BondNum,"The molecule consists of 13 single bonds, 1 rotatable bond, and 5 aromatic bonds.",Cc1nn(C2C[NH+]3CCC2CC3)c(N)c1I FunctionalGroup,"Please generate a molecule with 3 benzene ring groups, 1 amide group, 1 amine group, 1 nitro group, and 1 nitrile group.",N#Cc1cccc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)c1 AddComponent,Add a benzene ring to the molecule Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2CO)cc1.,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2CO)c(-c2ccccc2)c1 -SubComponent,Please substitute a CC(=O)c1ccc(Oc2ccc(CCCCCCO)cc2)cc1 in the molecule hydroxyl with a nitro.,CC(=O)c1ccc(Oc2ccc(CCCCCCNO)cc2)cc1 -DelComponent,Remove a CCSC1OC2COC(c3ccccc3)OC2C(OC(=O)OCC2c3ccccc3-c3ccccc32)C1NC(=O)OCC(Cl)(Cl)Cl from the molecule benzene ring.,CCSC1OC2COCOC2C(OC(=O)OCC2c3ccccc3-c3ccccc32)C1NC(=O)OCC(Cl)(Cl)Cl +SubComponent,Please substitute a hydroxyl in the molecule CC(=O)c1ccc(Oc2ccc(CCCCCCO)cc2)cc1 with a nitro.,CC(=O)c1ccc(Oc2ccc(CCCCCCNO)cc2)cc1 +DelComponent,Remove a benzene ring from the molecule CCSC1OC2COC(c3ccccc3)OC2C(OC(=O)OCC2c3ccccc3-c3ccccc32)C1NC(=O)OCC(Cl)(Cl)Cl.,CCSC1OC2COCOC2C(OC(=O)OCC2c3ccccc3-c3ccccc32)C1NC(=O)OCC(Cl)(Cl)Cl LogP,Please modify the molecule CCc1nn(C)cc1C(=O)c1ccc(OC(C)C)cc1 to decrease its LogP value.,CCc1nn(C)cc1C(=O)OC(C)C MR,Modify the molecule CC(C)(C)CC[NH+]1CCC(C)(O)C(NC(=O)C2CC2)C1c1ccccc1 to increase its MR value.,CC(C)(C)CC[NH+]1CCC(C)(Br)C(NC(=O)C2CC2)C1c1ccccc1 QED,Please optimize the molecule CC(C)=CCCC(C)=CCOC(=O)CC(C)CO[Si](C(C)C)(C(C)C)C(C)C to have a lower QED value.,CC(C)=CCCC(C)=CCOC(=O)CC(C)CO[Si](C(C)C)(C(C)C)C(C)(C)C(=O)O @@ -11847,8 +11847,8 @@ AtomNum,"Please generate a molecule composed of 12 carbon atoms, 1 oxygen atom, BondNum,"There is a molecule with 15 single bonds, 1 double bond, 8 rotatable bonds, and 23 aromatic bonds.",CCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccc(OC)cc2)ccc1O FunctionalGroup,"The molecule has 1 benzene ring group, and 2 halo groups.",Clc1cc(Br)ccc1CN1CCCC1C[NH2+]C1CC1 AddComponent,Modify the molecule CCCC(C)(NC(=O)CCc1ccc(C)cc1)C(=O)OC by adding a benzene ring.,CCCC(C)(NC(=O)CCc1ccc(C)c(-c2ccccc2)c1)C(=O)OC -SubComponent,Substitute a CC(C)CCOCCC(O)C1CCC(C)CC1 in the molecule hydroxyl with a thiol.,CC(C)CCOCCC(S)C1CCC(C)CC1 -DelComponent,Modify the molecule amine by removing a CC(C)(C)C(=O)Nc1ccc(N2CCCCC2)c(N)c1.,CC(C)(C)C(=O)Nc1ccc(N2CCCCC2)cc1 +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,CC(C)CCOCCC(S)C1CCC(C)CC1 +DelComponent,Modify the molecule CC(C)(C)C(=O)Nc1ccc(N2CCCCC2)c(N)c1 by removing a amine.,CC(C)(C)C(=O)Nc1ccc(N2CCCCC2)cc1 LogP,Please modify the molecule CCNC(NCCOc1ccccc1)=[NH+]CC(=O)N1CCc2ccccc2C1 to increase its LogP value.,CCNC(NCCOc1ccccc1)=[NH+]C1Cc2ccccc2C1 MR,Optimize the molecule NS(=O)(=O)c1cccnc1-c1cn[nH]c2ncc(C(=O)c3ccc(O)cc3)c1-2 to have a lower MR value.,NS(=O)(=O)c1cccnc1-c1cn[nH]c2ncc(C(=O)O)c1-2 QED,Modify the molecule C[NH+](Cc1ccc(F)cc1)C1CN(C(=O)c2cnccn2)CC1O to decrease its QED value.,C[NH+](Cc1ccccc1)C1CN(C(=O)c2cnccn2)CC1O @@ -11856,7 +11856,7 @@ AtomNum,"Please generate a molecule with 13 carbon atoms, 1 oxygen atom, and 4 n BondNum,"There is a molecule with 3 single bonds, 2 triple bonds, and 10 aromatic bonds.",N#Cc1cc(C#N)c2ccsc2c1Cl FunctionalGroup,The molecule is composed of and 1 amide group.,CCN1CCN(C(=O)c2ccnn2C)c2cccnc21 AddComponent,Please add a hydroxyl to the molecule C[NH+]1C2CCCC1(OC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.,OC[NH+]1C2CCCC1(OC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 -SubComponent,Substitute a O=C(NCc1ccccc1Cl)c1cn(CC[NH+]2CCCCC2)nn1 in the molecule halo with a carboxyl.,O=C(NCc1ccccc1C(=O)[OH])c1cn(CC[NH+]2CCCCC2)nn1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,O=C(NCc1ccccc1C(=O)[OH])c1cn(CC[NH+]2CCCCC2)nn1 DelComponent,Remove a benzene ring from the molecule O=C(Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCCCC2)c1.,O=C(Nc1nc2c(s1)C[NH+](Cc1ccccc1)CC2)S(=O)(=O)N1CCCCC1 LogP,Please modify the molecule O=C(CN1CCCc2ccccc21)NCc1ccco1 to decrease its LogP value.,O=C(CN1CCCc2cc(O)ccc21)NCc1ccco1 MR,Please optimize the molecule N#CC(=C[NH2+]C1CCCC1)C(=O)NCc1ccco1 to have a higher MR value.,O=C([OH])C(=C[NH2+]C1CCCC1)C(=O)NCc1ccco1 @@ -11865,8 +11865,8 @@ AtomNum,"The molecule consists of 13 carbon atoms, 7 oxygen atoms, and 1 nitroge BondNum,"Please generate a molecule composed of 9 single bonds, 1 double bond, 2 rotatable bonds, and 6 aromatic bonds.",C=C1CCC(Cl)CC1Cc1ccccc1 FunctionalGroup,There is a molecule composed of and 1 nitrile group.,N#Cc1cccc2c1Oc1cc3ccccc3cc1O2 AddComponent,Modify the molecule COc1cc(OC)c2c(c1)OC(c1ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)C=Cc4ccccc4)C3O)cc1)CC2=O by adding a hydroxyl.,COc1cc(OC)c2c(c1)OC(c1ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(COC(=O)C=Cc4ccc(O)cc4)C3O)cc1)CC2=O -SubComponent,Please substitute a CCOC(=O)C1C(CO[Si](CC)(CC)CC)C1C(=O)N(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1 in the molecule nitro with a thiol.,CCOC(=O)C1C(CO[Si](CC)(CC)CC)C1C(=O)N(C(=O)OC(C)(C)C)c1ccc([SH]=O)cc1 -DelComponent,Remove a O=S(=O)(NCCc1ncon1)c1ccnc(Cl)c1 from the molecule amine.,O=S(=O)(CCc1ncon1)c1ccnc(Cl)c1 +SubComponent,Please substitute a nitro in the molecule CCOC(=O)C1C(CO[Si](CC)(CC)CC)C1C(=O)N(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1 with a thiol.,CCOC(=O)C1C(CO[Si](CC)(CC)CC)C1C(=O)N(C(=O)OC(C)(C)C)c1ccc([SH]=O)cc1 +DelComponent,Remove a amine from the molecule O=S(=O)(NCCc1ncon1)c1ccnc(Cl)c1.,O=S(=O)(CCc1ncon1)c1ccnc(Cl)c1 LogP,Please modify the molecule CC(=O)[NH+]=c1c(-c2c(Cl)cccc2Cl)cc2cnc(C)nc2n1C to decrease its LogP value.,CC(=O)c1cccc(Cl)c1-c1cc2cnc(C)nc2n(C)c1=[NH+]C(C)=O MR,Modify the molecule O=C([O-])C1C2CCC(CC2)C1C(=O)N1CC[NH+](CC=Cc2ccccc2)CC1 to decrease its MR value.,O=C([O-])C1C2CCC(CC2)C2C[NH+](CC=Cc3ccccc3)CC21 QED,Please modify the molecule CC[NH+](Cc1cccc(OC)c1)C(C)CC(=O)[O-] to decrease its QED value.,CC[NH+](COC)C(C)CC(=O)[O-] @@ -11874,7 +11874,7 @@ AtomNum,"Please generate a molecule with 53 carbon atoms, 11 oxygen atoms, and 2 BondNum,"The molecule consists of 28 single bonds, 5 double bonds, 11 rotatable bonds, and 18 aromatic bonds.",CNC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3ccc(NC(=O)c4ccccc4C)c(OC)c3)CC2)c(C)c1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 sulfide group, and 1 sulfone group.",C#CCn1c(=NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)sc2cc(OC)ccc21 AddComponent,Add a hydroxyl to the molecule CC1=C(C=O)CCc2c1[nH]c1ccccc21.,CC1=C(C(=O)O)CCc2c1[nH]c1ccccc21 -SubComponent,Please substitute a COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3C(O)N4)cc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCC(N)=O)C(C)C)c1)NCC1Cc3ccccc3N1C2=O in the molecule hydroxyl with a nitrile.,COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3C(C#N)N4)cc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCC(N)=O)C(C)C)c1)NCC1Cc3ccccc3N1C2=O +SubComponent,Please substitute a hydroxyl in the molecule COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3C(O)N4)cc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCC(N)=O)C(C)C)c1)NCC1Cc3ccccc3N1C2=O with a nitrile.,COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5CC3C(C#N)N4)cc(NC(=O)C(C)NC(=O)C(NC(=O)CCCCC(N)=O)C(C)C)c1)NCC1Cc3ccccc3N1C2=O DelComponent,Please remove a amide from the molecule C=CCNC(=O)c1ccccc1NC(=O)c1cccs1.,C=CCc1(NC(=O)c2cccs2)cccc-1 LogP,Optimize the molecule O=c1[nH]cc(I)c2ccc(Cl)cc12 to have a lower LogP value.,CC(=O)c1c[nH]c(=O)c2cc(Cl)ccc12 MR,Please modify the molecule CCC[NH2+]C(Cc1ccc(C)cc1Cl)c1ccc(Cl)cc1 to decrease its MR value.,CCC[NH2+]C(Cl)Cc1ccc(C)cc1Cl @@ -11883,7 +11883,7 @@ AtomNum,"The molecule consists of 11 carbon atoms, 1 nitrogen atom, and 3 fluori BondNum,"There is a molecule composed of 8 single bonds, 1 double bond, 6 rotatable bonds, and 16 aromatic bonds.",Nc1ccc2nc(SCC(=O)NCCc3ccccc3)sc2c1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 amide group, 1 halo group, and 1 sulfide group.",Cc1cc(NC(=O)c2ccccc2Cl)sn1 AddComponent,Modify the molecule OB(O)c1cnn(C2CC[NH2+]CC2)c1 by adding a benzene ring.,OB(O)c1cnn(C2CC[NH2+]CC2)c1-c1ccccc1 -SubComponent,Modify the molecule halo by substituting a CC(C)SCc1csc2cc(F)ccc12 with a aldehyde.,CC(=O)c1ccc2c(CSC(C)C)csc2c1 +SubComponent,Modify the molecule CC(C)SCc1csc2cc(F)ccc12 by substituting a halo with a aldehyde.,CC(=O)c1ccc2c(CSC(C)C)csc2c1 DelComponent,Modify the molecule CC1CCCCCC1Nc1ccc(N)c2cccnc12 by removing a amine.,CC1CCCCCC1Nc1cccc2cccnc12 LogP,Modify the molecule O=C1OC(c2ccccc2)C(c2ccccc2)[NH+]2C1C(C(=O)Nc1ccc(N3CCOCC3)cc1)C1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)C2c1ccc(OCCO)cc1 to have a lower LogP value.,O=C1OC(c2ccccc2)C(c2ccccc2)[NH+]2C1C(C(=O)Nc1ccc(N3CCOCC3)cc1)C1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)c(O)c31)C2c1ccc(OCCO)cc1 MR,Please modify the molecule CCCOc1ccc(NC(=O)c2cccc(C)c2N)cc1 to decrease its MR value.,CCCOc1ccc(NC(=O)c2cccc(C)c2)cc1 @@ -11910,7 +11910,7 @@ AtomNum,"The molecule has 17 carbon atoms, 5 oxygen atoms, 1 nitrogen atom, and BondNum,"Please generate a molecule composed of 24 single bonds, 1 double bond, 5 rotatable bonds, and 6 aromatic bonds.",O=C(CC12CC3CC(CC(C3)C1)C2)NC1CC[NH+](Cc2ccccc2)CC1 FunctionalGroup,"The molecule has 3 amine groups, and 2 halo groups.",CC1([NH+]=C(N)OCC(F)F)CCOc2ccc(N)cc21 AddComponent,Modify the molecule O=C1CCCC(Oc2c(Br)cc(F)cc2[N+](=O)[O-])C1 by adding a hydroxyl.,O=C1CCCC(O)(Oc2c(Br)cc(F)cc2[N+](=O)[O-])C1 -SubComponent,Modify the molecule halo by substituting a CCN(CC(=O)OC)C(=O)c1c(F)ccc(N)c1F with a hydroxyl.,CCN(CC(=O)OC)C(=O)c1c(O)ccc(N)c1F +SubComponent,Modify the molecule CCN(CC(=O)OC)C(=O)c1c(F)ccc(N)c1F by substituting a halo with a hydroxyl.,CCN(CC(=O)OC)C(=O)c1c(O)ccc(N)c1F DelComponent,Remove a benzene ring from the molecule Cc1ccc(C)c(-n2c(SCC#N)nnc2-c2cccc(Cl)c2)c1.,CCn1c(SCC#N)nnc1-c1cccc(Cl)c1 LogP,Please optimize the molecule CCc1c(NCC(NS(=O)(=O)N(C)C)C(=O)[O-])ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1 to have a higher LogP value.,CCc1c(NCC(NS(=O)(=O)N(C)C)C(=O)[O-])ncnc1N1CCC(c2ccc3c(n2)CCC3)CC1 MR,Please optimize the molecule COc1cccc(C#Cc2cccc(C(F)(F)F)c2)c1 to have a higher MR value.,COc1cccc(C#Cc2cccc(C(F)(F)C#N)c2)c1 @@ -11928,7 +11928,7 @@ AtomNum,"The molecule is composed of 20 carbon atoms, 1 oxygen atom, 2 nitrogen BondNum,"The molecule contains 11 single bonds, 4 double bonds, 9 rotatable bonds, and 11 aromatic bonds.",CCCCS(=O)(=O)NCCN(c1cccc2cccnc12)S(C)(=O)=O FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, and 5 amide groups.",CCC(C)NC(=O)c1cccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cccc(C(=O)NC4CCCCC4)c3)CC2)c1C AddComponent,Please add a amine to the molecule O=C(c1ccc(Nc2cc(OC3CC3)ncn2)cc1)C(O)c1ccccc1.,Nc1cc(Nc2cc(OC3CC3)ncn2)ccc1C(=O)C(O)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a CCC1(C(NN)c2c(F)ccc(Br)c2F)CCCC1 with a thiol.,CCC1(C(NN)c2c(S)ccc(Br)c2F)CCCC1 +SubComponent,Modify the molecule CCC1(C(NN)c2c(F)ccc(Br)c2F)CCCC1 by substituting a halo with a thiol.,CCC1(C(NN)c2c(S)ccc(Br)c2F)CCCC1 DelComponent,Remove a benzene ring from the molecule CC(=O)c1ccc(C=CC(=O)n2cccc2)cc1.,CC(=O)C=CC(=O)n1cccc1 LogP,Please optimize the molecule N#CCC(=O)Nc1cccc(NC(=O)c2ccc(-n3cccc3)cc2)c1 to have a higher LogP value.,O=C(CCl)Nc1cccc(NC(=O)c2ccc(-n3cccc3)cc2)c1 MR,Optimize the molecule Oc1ccc(Br)cc1Cc1cc(Br)ccc1O to have a higher MR value.,CC(=O)c1ccc(O)c(Cc2cc(Br)ccc2O)c1 @@ -11938,7 +11938,7 @@ BondNum,"The molecule contains 1 single bond, and 10 aromatic bonds.",Ic1snc2ccn FunctionalGroup,"The molecule has 1 amide group, 1 amine group, and 2 halo groups.",Nc1ccc2[nH]cc(C(=O)Nc3cc(Cl)nc(Cl)n3)c2c1 AddComponent,Add a benzene ring to the molecule COc1ccc(OC)c(N2C(=O)C(Nc3cc(F)ccc3F)=C(Sc3ccc(C)cc3)C2=O)c1.,COc1ccc(OCc2ccccc2)cc1N1C(=O)C(Nc2cc(F)ccc2F)=C(Sc2ccc(C)cc2)C1=O SubComponent,Substitute a halo in the molecule CCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(SCC)cc(C(F)(F)F)c1 with a thiol.,CCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1cc(SCC)cc(C(F)(F)S)c1 -DelComponent,Please remove a COC(=O)NC(C(=O)N1C2CCC(C2)C1c1[nH]c(-c2ccc(-c3ccc4cc(-c5c[nH+]c(C6CC7(CC7)CN6)[nH]5)ccc4c3)cc2)c[nH+]1)C(C)C from the molecule benzene ring.,COC(=O)NC(C(=O)N1C2CCC(C2)C1c1[nH]c(-c2ccc3cc(-c4c[nH+]c(C5CC6(CC6)CN5)[nH]4)ccc3c2)c[nH+]1)C(C)C +DelComponent,Please remove a benzene ring from the molecule COC(=O)NC(C(=O)N1C2CCC(C2)C1c1[nH]c(-c2ccc(-c3ccc4cc(-c5c[nH+]c(C6CC7(CC7)CN6)[nH]5)ccc4c3)cc2)c[nH+]1)C(C)C.,COC(=O)NC(C(=O)N1C2CCC(C2)C1c1[nH]c(-c2ccc3cc(-c4c[nH+]c(C5CC6(CC6)CN5)[nH]4)ccc3c2)c[nH+]1)C(C)C LogP,Optimize the molecule OC1c2ccccc2CC1C1[NH2+]CC2CCCC21 to have a higher LogP value.,c1ccc2c(c1)CC(C1[NH2+]CC3CCCC31)C2 MR,Modify the molecule N#CC(C#N)(CCC(F)(F)F)Cc1ccc(C(Br)CBr)cc1 to have a higher MR value.,N#CC(C#N)(CCC(F)(F)NO)Cc1ccc(C(Br)CBr)cc1 QED,Optimize the molecule C=C(C)CN(CC)c1cc(CO)[nH+]c2ccccc12 to have a lower QED value.,CC(=O)Cc1cc(N(CC)CC(=C)C)c2ccccc2[nH+]1 @@ -11947,7 +11947,7 @@ BondNum,"There is a molecule with 24 single bonds, 2 double bonds, and 4 rotatab FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 amide group, and 1 sulfone group.",O=C([O-])C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 AddComponent,Please add a benzene ring to the molecule Cc1cc(C(=O)N2CCCC(C(C)C)CC2)cc(NN)n1.,Cc1cc(C(=O)N2CCC(c3ccccc3)C(C(C)C)CC2)cc(NN)n1 SubComponent,Please substitute a halo in the molecule FC(F)(F)c1nc2nc(C(F)(F)F)c(Br)c(Cl)n2n1 with a thiol.,FC(F)(F)c1nc2nc(C(F)(F)S)nn2c(Cl)c1Br -DelComponent,Modify the molecule halo by removing a CC1CSc2ccccc2CN1C(=O)CCOCC(F)F.,CC1CSc2ccccc2CN1C(=O)CCOCCF +DelComponent,Modify the molecule CC1CSc2ccccc2CN1C(=O)CCOCC(F)F by removing a halo.,CC1CSc2ccccc2CN1C(=O)CCOCCF LogP,Modify the molecule COC(=O)c1cc(N)ccc1Nc1ccc(Cl)cc1Cl to have a lower LogP value.,COC(=O)c1cc(N)ccc1Nc1ccccc1Cl MR,Modify the molecule CCc1cn(C(C)(C)C)cc1CC to have a higher MR value.,CCc1cn(C(C)(C)CN)cc1CC QED,Modify the molecule O=C1Cc2cc(C(O)C3C4C5CCC(C5)C43)ccc2N1 to decrease its QED value.,O=C1Cc2cc(CC3C4C5CCC(C5)C34)ccc2N1 @@ -11955,8 +11955,8 @@ AtomNum,"There is a molecule with 25 carbon atoms, 5 oxygen atoms, and 2 nitroge BondNum,"The molecule is composed of 17 single bonds, 4 double bonds, 3 rotatable bonds, and 18 aromatic bonds.",CC(=O)C1C(C(=O)c2ccncc2)C2(C(=O)Nc3ccccc32)C2C=Cc3cc(C)ccc3N12 FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 amide group, 1 nitro group, 4 halo groups, 1 thioether group, and 1 sulfide group.",O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccccc1Cl AddComponent,Please add a hydroxyl to the molecule CC(C)CNC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3cc(NC(=O)C(C)C)ccc3Cl)CC2)c1.,CC(C)CNC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3cc(NC(=O)C(C)C)ccc3Cl)CC2O)c1 -SubComponent,Substitute a CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc(Cl)cc2F)c1 in the molecule halo with a hydroxyl.,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc(O)cc2F)c1 -DelComponent,Modify the molecule benzene ring by removing a Cc1ccc(-n2nnc(CC(=O)N3CCN(C)c4ccccc4C3)c2C)cc1.,Cc1c(CC(=O)N2CCN(C)c3ccccc3C2)nnn1C +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc(O)cc2F)c1 +DelComponent,Modify the molecule Cc1ccc(-n2nnc(CC(=O)N3CCN(C)c4ccccc4C3)c2C)cc1 by removing a benzene ring.,Cc1c(CC(=O)N2CCN(C)c3ccccc3C2)nnn1C LogP,Please optimize the molecule CCCCN1CC(C)Oc2ccc(Br)nc21 to have a lower LogP value.,CCCCN1CC(C)Oc2cccnc21 MR,Modify the molecule Cc1cc(C)n(CC(=O)N(Cc2ccccc2)C(C)C)n1 to decrease its MR value.,Cc1cc(C)n(C(c2ccccc2)C(C)C)n1 QED,Modify the molecule Cc1cc(=O)n(CC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(C)n1 to decrease its QED value.,Cc1cc(=O)n(CC(=O)Nc2c(S)cc(Cl)cc2Cl)c(C)n1 @@ -11965,7 +11965,7 @@ BondNum,"The molecule contains 8 single bonds, 1 double bond, 3 rotatable bonds, FunctionalGroup,"There is a molecule composed of 1 amine group, and 2 halo groups.",CC(F)(F)c1ccc2nc(Nc3ncccn3)[nH]c2c1 AddComponent,Please add a hydroxyl to the molecule CC[NH+](CC)C(CNC(=O)CCc1nnc(-c2ccc(C)cc2)o1)c1ccccc1.,CC[NH+](CCO)C(CNC(=O)CCc1nnc(-c2ccc(C)cc2)o1)c1ccccc1 SubComponent,Please substitute a halo in the molecule C[NH2+]C(CCc1c(Cl)cnn1CCOC)C(C)C with a aldehyde.,CC(=O)c1cnn(CCOC)c1CCC([NH2+]C)C(C)C -DelComponent,Modify the molecule amide by removing a C[NH2+]CCN(C)C(=O)C1CSCCS1.,C[NH2+]CC(C)[SH]1CCSC1 +DelComponent,Modify the molecule C[NH2+]CCN(C)C(=O)C1CSCCS1 by removing a amide.,C[NH2+]CC(C)[SH]1CCSC1 LogP,Modify the molecule N#Cc1ccc(N2CCCN(C(=O)C34CC5CC(CC(Br)(C5)C3)C4)CC2)cc1 to have a higher LogP value.,N#Cc1ccc(N2CCCC3C4CC5CC(Br)(C4)C3C5CC2)cc1 MR,Modify the molecule CC(C)COc1cccc(C([O-])=C2C(=O)C(=O)N(Cc3ccco3)C2c2ccc(N(C)C)cc2)c1 to have a lower MR value.,CC(C)COc1cccc(C([O-])=C2C(=O)C(=O)N(Cc3ccco3)C2N(C)C)c1 QED,Please modify the molecule COc1ccc(-c2cc(C#N)nn2-c2ccc(Cl)cc2)cc1 to increase its QED value.,COc1ccc(-c2cc(O)nn2-c2ccc(Cl)cc2)cc1 @@ -11991,7 +11991,7 @@ AtomNum,"The molecule is composed of 21 carbon atoms, 1 oxygen atom, 3 nitrogen BondNum,"There is a molecule consisting of 23 single bonds, 3 double bonds, and 1 rotatable bond.",CC(C)C1=CC2C(C)(O)CCC2(O)C2(C)CCC=C(CC1)C(=O)O2 FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 hydroxyl group, 1 ketone group, and 1 amide group.",Cc1noc(C)c1-c1cc(OCCCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1 AddComponent,Modify the molecule C=CCNS(=O)(=O)Cc1ccc(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1 by adding a benzene ring.,C=C(CNS(=O)(=O)Cc1ccc(NC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1)c1ccccc1 -SubComponent,Modify the molecule nitrile by substituting a C=CCN(CC=C)C(=O)C(C#N)=C[NH2+]CCN(C)C with a halo.,C=CCN(CC=C)C(=O)C(F)=C[NH2+]CCN(C)C +SubComponent,Modify the molecule C=CCN(CC=C)C(=O)C(C#N)=C[NH2+]CCN(C)C by substituting a nitrile with a halo.,C=CCN(CC=C)C(=O)C(F)=C[NH2+]CCN(C)C DelComponent,Remove a benzene ring from the molecule CC(C)(C)[Si](C)(C)OC(=O)C(Cc1ccccc1)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C.,CC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C LogP,Modify the molecule CCNC(NC(C)CC)=[NH+]Cc1nnc2n1CCCCC2 to increase its LogP value.,CCNC(Cc1nnc2n1CCCCC2)NC(C)CC MR,Please optimize the molecule Nc1ncc(Cc2cccc3[nH]ccc23)c(Nc2cc(C3CCCC3)[nH]n2)n1 to have a lower MR value.,c1cc(Cc2cncnc2Nc2cc(C3CCCC3)[nH]n2)c2cc[nH]c2c1 @@ -12001,7 +12001,7 @@ BondNum,"The molecule consists of 5 single bonds, 1 double bond, 4 rotatable bon FunctionalGroup,The molecule has and 1 hydroxyl group.,COC(=O)N1CC(CC(=O)[O-])CC([NH2+]CCCO)C1 AddComponent,Please add a hydroxyl to the molecule NC(=O)C(Br)Cc1c(Cl)cccc1[N+](=O)[O-].,NC(=O)C(Br)C(O)c1c(Cl)cccc1[N+](=O)[O-] SubComponent,Please substitute a halo in the molecule N#Cc1cc(F)c2onc(Br)c2c1 with a hydroxyl.,N#Cc1cc(O)c2onc(Br)c2c1 -DelComponent,Please remove a COc1ccccc1N1CC[NH+](CC(O)c2ccc3ccccc3c2)CC1 from the molecule benzene ring.,CON1CC[NH+](CC(O)c2ccc3ccccc3c2)CC1 +DelComponent,Please remove a benzene ring from the molecule COc1ccccc1N1CC[NH+](CC(O)c2ccc3ccccc3c2)CC1.,CON1CC[NH+](CC(O)c2ccc3ccccc3c2)CC1 LogP,Please modify the molecule [NH3+]C(Cc1sccc1Br)C1(c2ccccc2)CCCCC1 to decrease its LogP value.,[NH3+]C(Cc1cccs1)C1(c2ccccc2)CCCCC1 MR,Please optimize the molecule CCOCCn1c(=NC(=O)c2ccc3ncsc3c2)sc2cc(Cl)cc(Cl)c21 to have a lower MR value.,CCOCCn1c(=NC(=O)c2ccc3ncsc3c2)sc2cc(O)cc(Cl)c21 QED,Please modify the molecule O=CCCc1cccc(CCl)c1C(F)F to decrease its QED value.,O=C(CCc1cccc(CCl)c1C(F)F)c1ccccc1 @@ -12009,7 +12009,7 @@ AtomNum,"The molecule consists of 13 carbon atoms, 4 oxygen atoms, and 2 nitroge BondNum,"Please generate a molecule consisting 11 single bonds, 1 triple bond, 3 rotatable bonds, and 6 aromatic bonds.",Cc1cc(OCC2CCC[NH2+]C2)ccc1C#N FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 amide group, and 1 sulfone group.",CCCCN(C(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)c1ccccc1 AddComponent,Modify the molecule CCc1ccc(N(C(=O)[O-])c2ccc(CC)cc2)cc1 by adding a amine.,CCc1ccc(N(C(=O)[O-])c2ccc(CC)cc2N)cc1 -SubComponent,Modify the molecule halo by substituting a Nc1ncc(I)cc1-c1ccncc1 with a thiol.,Nc1ncc(S)cc1-c1ccncc1 +SubComponent,Modify the molecule Nc1ncc(I)cc1-c1ccncc1 by substituting a halo with a thiol.,Nc1ncc(S)cc1-c1ccncc1 DelComponent,Please remove a amide from the molecule Cc1ccc2nc(NC3CNC(=O)C3)nn2c1.,CCNc1nc2ccc(C)cn2n1 LogP,Please optimize the molecule OC1CCC(Cc2cc(-c3ccccc3)on2)OC1C[NH2+]C1CCOCC1 to have a higher LogP value.,OC1CCC(Cc2noc(-c3ccccc3)c2-c2ccccc2)OC1C[NH2+]C1CCOCC1 MR,Optimize the molecule CC(C)C[NH+](CC(=O)[O-])C1CC(C)(C)OC1(C)C to have a higher MR value.,CC(C)C[NH+](CC(=O)[O-])C1CC(C)(CO)OC1(C)C @@ -12018,8 +12018,8 @@ AtomNum,"The molecule has 21 carbon atoms, 4 oxygen atoms, and 2 nitrogen atoms. BondNum,"Please generate a molecule consisting 16 single bonds, 2 double bonds, 5 rotatable bonds, and 5 aromatic bonds.",CCC(CC)n1nc(C(=O)N2CCC(C(=O)[O-])C2C)cc1C FunctionalGroup,"The molecule has 2 benzene ring groups, and 2 amide groups.",Cc1cccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)NC(C)(C)C)CC3)cc2C(=O)[O-])c1 AddComponent,Add a carboxyl to the molecule CC(CCCC(CO)(CO)CO)=NO.,CC(CC(CC(CO)(CO)CO)C(=O)O)=NO -SubComponent,Please substitute a COc1ccccc1C[NH2+]C1C(c2ccccc2)NCCC1(CCCC=O)c1ccc(F)cc1 in the molecule halo with a hydroxyl.,COc1ccccc1C[NH2+]C1C(c2ccccc2)NCCC1(CCCC=O)c1ccc(O)cc1 -DelComponent,Please remove a O=C([O-])c1cc(SCCCCO)ccc1Cl from the molecule hydroxyl.,CCCCSc1ccc(Cl)c(C(=O)[O-])c1 +SubComponent,Please substitute a halo in the molecule COc1ccccc1C[NH2+]C1C(c2ccccc2)NCCC1(CCCC=O)c1ccc(F)cc1 with a hydroxyl.,COc1ccccc1C[NH2+]C1C(c2ccccc2)NCCC1(CCCC=O)c1ccc(O)cc1 +DelComponent,Please remove a hydroxyl from the molecule O=C([O-])c1cc(SCCCCO)ccc1Cl.,CCCCSc1ccc(Cl)c(C(=O)[O-])c1 LogP,Optimize the molecule COCC1(C(=O)N(C)Cc2nc3ccc(C)cc3[nH]2)CCC1 to have a lower LogP value.,Cc1ccc2nc(CN(C)C(=O)C3(COCN)CCC3)[nH]c2c1 MR,Optimize the molecule Nc1nc(COC(=O)c2ccc(Cl)nc2)nc(Nc2ccccc2)n1 to have a lower MR value.,Nc1nc(COC(=O)c2cccnc2)nc(Nc2ccccc2)n1 QED,Modify the molecule FC(F)(F)c1cc(N(CC2CC2)CC2CC2)nc(Cl)n1 to have a lower QED value.,FC(F)c1cc(N(CC2CC2)CC2CC2)nc(Cl)n1 @@ -12036,8 +12036,8 @@ AtomNum,"The molecule contains 22 carbon atoms, 4 oxygen atoms, and 7 nitrogen a BondNum,"The molecule consists of 26 single bonds, 2 double bonds, 10 rotatable bonds, and 18 aromatic bonds.",COc1ccc(CC2c3cc(OC)c(OC)cc3CCC[NH+]2C(C(=O)NC2CCOC2=O)c2ccccc2)cc1OC FunctionalGroup,Please generate a molecule consisting and 1 hydroxyl group.,CC1=C2CCC(C)C2C2C(CC1O)C2(C)C AddComponent,Modify the molecule O=C(C=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 by adding a hydroxyl.,O=C(C=Cc1oc(-c2ccc([N+](=O)[O-])cc2)cc1O)c1ccc(-c2cccc(C(F)(F)F)c2)o1 -SubComponent,Modify the molecule hydroxyl by substituting a CCC[NH+](CCC(CC)C(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1)Cc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)cc1 with a carboxyl.,CCC[NH+](CCC(CC)C(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1)Cc1ccc(-n2c(-c3cc(C(C)C)c(C(=O)[OH])cc3O)n[nH]c2=O)cc1 -DelComponent,Modify the molecule benzene ring by removing a C=CCc1ccccc1OCC(=O)Nc1ccccc1C(=O)OC.,C=CCc1ccccc1OCC(=O)NC(=O)OC +SubComponent,Modify the molecule CCC[NH+](CCC(CC)C(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1)Cc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)cc1 by substituting a hydroxyl with a carboxyl.,CCC[NH+](CCC(CC)C(=O)ONC(=O)CCCCCCC(=O)Nc1ccccc1)Cc1ccc(-n2c(-c3cc(C(C)C)c(C(=O)[OH])cc3O)n[nH]c2=O)cc1 +DelComponent,Modify the molecule C=CCc1ccccc1OCC(=O)Nc1ccccc1C(=O)OC by removing a benzene ring.,C=CCc1ccccc1OCC(=O)NC(=O)OC LogP,Modify the molecule O=C([O-])C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F to have a lower LogP value.,O=C([O-])C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)F)C(F)(F)F MR,Please optimize the molecule OCc1nc(-c2cccc(-c3ncnc4cc(N5CCOCC5)ccc34)c2)cs1 to have a higher MR value.,BrCc1nc(-c2cccc(-c3ncnc4cc(N5CCOCC5)ccc34)c2)cs1 QED,Modify the molecule Cc1[nH][nH]c(=O)c1CC(C)C(=O)NN to increase its QED value.,CNCc1c(C)[nH][nH]c1=O @@ -12046,7 +12046,7 @@ BondNum,"The molecule is composed of 12 single bonds, 3 double bonds, 6 rotatabl FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amine group, and 2 halo groups.",CCCNc1ccc(COc2ccc(Br)cc2Br)cn1 AddComponent,Add a hydroxyl to the molecule COC(C)(C)CC(C)[NH+](C)C(C)C(=O)[O-].,COC(C)(C)CC(CO)[NH+](C)C(C)C(=O)[O-] SubComponent,Please substitute a halo in the molecule C[NH2+]CCCc1cccc(F)c1F with a aldehyde.,CC(=O)c1cccc(CCC[NH2+]C)c1F -DelComponent,Please remove a CCc1oc(-c2ccc(SC)cc2)cc1C[NH2+]CCOC from the molecule benzene ring.,CCc1oc(SC)cc1C[NH2+]CCOC +DelComponent,Please remove a benzene ring from the molecule CCc1oc(-c2ccc(SC)cc2)cc1C[NH2+]CCOC.,CCc1oc(SC)cc1C[NH2+]CCOC LogP,Please optimize the molecule O=C([O-])CC(NC(=O)Cc1csc(NC(=O)N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1 to have a lower LogP value.,CC(=O)c1ccc(C(CC(=O)[O-])NC(=O)Cc2csc(NC(=O)N3CCOCC3)n2)cc1Cl MR,Please modify the molecule CC1=C(C2COc3ccccc3O2)c2ccccc2C1C1C(=O)Nc2c(Br)cc(Br)c(C)c21 to decrease its MR value.,CC1=C(C2COc3ccccc3O2)c2ccccc2C1C1C(=O)Nc2c(NO)cc(Br)c(C)c21 QED,Please modify the molecule CC(=O)N1CCCN(C(=O)c2cn[nH]n2)CC1 to decrease its QED value.,O=C(c1cn[nH]n1)N1CCCCC1 @@ -12063,7 +12063,7 @@ AtomNum,"Please generate a molecule consisting 19 carbon atoms, 1 nitrogen atom, BondNum,"Please generate a molecule consisting 13 single bonds, 1 double bond, 6 rotatable bonds, and 11 aromatic bonds.",COc1ccc(C(=O)NC(CC(C)C)c2nc(C)c(C)s2)cc1C FunctionalGroup,Please generate a molecule composed of and 1 amide group.,O=C(NCCCOCc1ccco1)c1cc(=O)c2ccccc2o1 AddComponent,Please add a amine to the molecule CCOC(=O)Cn1nnc(CN2C(=O)c3ccccc3C2=O)n1.,CC(N)OC(=O)Cn1nnc(CN2C(=O)c3ccccc3C2=O)n1 -SubComponent,Please substitute a FC(F)Oc1c(CCl)ccc2sc(Br)cc12 in the molecule halo with a hydroxyl.,OC(F)Oc1c(CCl)ccc2sc(Br)cc12 +SubComponent,Please substitute a halo in the molecule FC(F)Oc1c(CCl)ccc2sc(Br)cc12 with a hydroxyl.,OC(F)Oc1c(CCl)ccc2sc(Br)cc12 DelComponent,Remove a nitrile from the molecule N#Cc1sc(NCC(F)F)c(C(N)=O)c1N.,NC(=O)c1c(N)csc1NCC(F)F LogP,Optimize the molecule Cc1nnc2n1-c1ccc(C#CC(C)(C)[NH3+])cc1N(c1ccc(Cl)cc1)CC2C to have a lower LogP value.,Cc1nnc2n1-c1ccc(C#CC(C)(C)[NH3+])cc1N(c1ccccc1)CC2C MR,Please modify the molecule Cc1ccc(C(C[NH3+])CCO)s1 to decrease its MR value.,CCC(C[NH3+])c1ccc(C)s1 @@ -12073,7 +12073,7 @@ BondNum,"Please generate a molecule composed of 14 single bonds, 2 double bonds, FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 amide group, and 1 amine group.",CN(N)C(=O)C(C)(C)c1ccc(-c2ccccc2)cc1 AddComponent,Modify the molecule COCc1ccc(Nc2scnc2C(=O)[O-])cc1 by adding a benzene ring.,COCc1ccc(Nc2sc(-c3ccccc3)nc2C(=O)[O-])cc1 SubComponent,Please substitute a hydroxyl in the molecule CCOC(=O)c1ccccc1N1C(=O)C(O)=C(c2cccc3ccccc23)C1c1ccc([O-])c([N+](=O)[O-])c1 with a carboxyl.,CCOC(=O)c1ccccc1N1C(=O)C(C(=O)[OH])=C(c2cccc3ccccc23)C1c1ccc([O-])c([N+](=O)[O-])c1 -DelComponent,Modify the molecule halo by removing a CCOC(=O)CCCc1nc(-c2c[nH+]c(C)[nH]2)oc1-c1ccc(F)c2ccccc12.,CCOC(=O)CCCc1nc(-c2c[nH+]c(C)[nH]2)oc1-c1cccc2ccccc12 +DelComponent,Modify the molecule CCOC(=O)CCCc1nc(-c2c[nH+]c(C)[nH]2)oc1-c1ccc(F)c2ccccc12 by removing a halo.,CCOC(=O)CCCc1nc(-c2c[nH+]c(C)[nH]2)oc1-c1cccc2ccccc12 LogP,Please optimize the molecule Cc1ccc(Nc2c(C#N)cnc3cc(-c4csc(C[NH+]5CCC([NH+]6CCCC6)CC5)c4)ccc23)c(C)c1 to have a lower LogP value.,Cc1ccc(-c2c(C#N)cnc3cc(-c4csc(C[NH+]5CCC([NH+]6CCCC6)CC5)c4)ccc23)c(C)c1 MR,Please modify the molecule Cc1csc(=O)n1CC(=O)NC(Cc1cnc[nH]1)C(=O)[O-] to increase its MR value.,Cc1c(O)sc(=O)n1CC(=O)NC(Cc1cnc[nH]1)C(=O)[O-] QED,Optimize the molecule CCCC(NC(=O)CC1CC2CCC(C1)[NH2+]2)c1cccc(C(F)(F)F)c1 to have a lower QED value.,CCCC(NC(=O)CC1CC2CCC(C1)[NH2+]2)c1cccc(C(F)F)c1 @@ -12082,7 +12082,7 @@ BondNum,"The molecule contains 22 single bonds, 1 double bond, 3 rotatable bonds FunctionalGroup,"The molecule has 1 benzene ring group, 1 ester group, and 2 amide groups.",COC(=O)C1CCC(NC(=O)c2ccc(N3CCCCC3=O)cc2)C1 AddComponent,Modify the molecule COc1ccc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2ccc(OC)c(OC)c2)cc1OC by adding a hydroxyl.,COc1ccc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2ccc(OC)c(OCO)c2)cc1OC SubComponent,Substitute a halo in the molecule OC(CNc1ccc2nccnc2c1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 with a carboxyl.,O=C([OH])C(F)(F)c1cc(C(O)CNc2ccc3nccnc3c2)c2cccc(C(F)(F)F)c2n1 -DelComponent,Remove a O=C(CCc1ccccc1)N1CCC(O)(C[NH2+]C2CCCCC2)C(O)C1 from the molecule amide.,OC1C(Cc2ccccc2)CCC1(O)C[NH2+]C1CCCCC1 +DelComponent,Remove a amide from the molecule O=C(CCc1ccccc1)N1CCC(O)(C[NH2+]C2CCCCC2)C(O)C1.,OC1C(Cc2ccccc2)CCC1(O)C[NH2+]C1CCCCC1 LogP,Please optimize the molecule Cn1c(=O)c2nc(-c3ccc(OCC[NH+]4CCOCC4)cc3)nnc2n(Cc2ccc(F)c(F)c2)c1=O to have a lower LogP value.,Cn1c(=O)c2nc(-c3ccc(OCC[NH+]4CCOCC4)cc3)nnc2n(Cc2cccc(F)c2)c1=O MR,Optimize the molecule Cc1ccc(-c2noc(CO)c2-c2cc(F)c(S(C)(=O)=O)cc2F)cc1Br to have a higher MR value.,Cc1ccc(-c2noc(CO)c2-c2cc(S)c(S(C)(=O)=O)cc2F)cc1Br QED,Modify the molecule Brc1cccc(SCC2C[NH2+]CCO2)c1 to decrease its QED value.,Oc1cccc(SCC2C[NH2+]CCO2)c1 @@ -12090,8 +12090,8 @@ AtomNum,"There is a molecule composed of 39 carbon atoms, 5 oxygen atoms, 6 nitr BondNum,"The molecule is composed of 3 single bonds, 2 double bonds, 2 rotatable bonds, and 32 aromatic bonds.",O=c1oc2ccc3ccccc3c2cc1-c1csc(-c2cc3cc(Br)ccc3oc2=O)n1 FunctionalGroup,The molecule contains and 1 benzene ring group.,Cc1cc(C)cc(CN2CC(C3CC3)[NH2+]CC2C)c1 AddComponent,Modify the molecule C=CCOc1ccc(C=CC(=O)N2CC3CC34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)cc1 by adding a hydroxyl.,C=C(O)COc1ccc(C=CC(=O)N2CC3CC34C2=CC(=O)c2[nH]c(C)c(C(=O)OC)c24)cc1 -SubComponent,Please substitute a CC(C)(C)c1nnnn1-c1ccc(N)cc1F in the molecule halo with a thiol.,CC(C)(C)c1nnnn1-c1ccc(N)cc1S -DelComponent,Modify the molecule halo by removing a COC(=O)c1ccnc(-c2ccccc2OC(F)(F)F)c1N.,COC(=O)c1ccnc(-c2ccccc2OC(F)F)c1N +SubComponent,Please substitute a halo in the molecule CC(C)(C)c1nnnn1-c1ccc(N)cc1F with a thiol.,CC(C)(C)c1nnnn1-c1ccc(N)cc1S +DelComponent,Modify the molecule COC(=O)c1ccnc(-c2ccccc2OC(F)(F)F)c1N by removing a halo.,COC(=O)c1ccnc(-c2ccccc2OC(F)F)c1N LogP,Optimize the molecule COc1ccc(Cn2c(-c3csc(-c4ccc(C)nc4)n3)cc(C(=O)NCCC3=CCCCC3)c2C)cc1 to have a higher LogP value.,COc1ccc(Cn2c(-c3csc(-c4ccc(C)nc4)n3)c-c2(C)CCC2=CCCCC2)cc1 MR,Please modify the molecule O=C(NC1CCCOc2cc(Cl)ccc21)N1CCC1 to decrease its MR value.,N#Cc1ccc2c(c1)OCCCC2NC(=O)N1CCC1 QED,Modify the molecule CCCC(C)C(C)CNC(=O)CC(CC(=O)NCC(C)C(C)CCC)C(=O)NCC(C)C(C)CCC to increase its QED value.,CCCC(C)C(C)CNC(=O)CC(CC(C)C(C)CCC)C(=O)NCC(C)C(C)CCC @@ -12099,8 +12099,8 @@ AtomNum,"There is a molecule composed of 28 carbon atoms, 3 oxygen atoms, 3 nitr BondNum,"The molecule has 39 single bonds, 5 double bonds, 12 rotatable bonds, and 12 aromatic bonds.",Cc1cc(NC(=O)C(NC(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)NC4CCCC4)c3C)CC2)C(C)C)ccc1NC(=O)C1CCCCC1 FunctionalGroup,Please generate a molecule composed of and 1 sulfone group.,CC1=C2CC3C(CCC4CC(OS(C)(=O)=O)CCC43C)C2CCC12OC1CC(C)CN(C(=O)OCC3=CC=CCC3)C1C2C AddComponent,Please add a hydroxyl to the molecule COc1ccc(C)c2c(CC=O)c(C)[nH]c12.,COc1ccc(CO)c2c(CC=O)c(C)[nH]c12 -SubComponent,Substitute a COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C)C(=O)C42)C3c2ccc(O)cc2)cc1 in the molecule hydroxyl with a nitro.,COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C)C(=O)C42)C3c2ccc(NO)cc2)cc1 -DelComponent,Remove a Cc1cc(CN2CC[NH+](CC(=O)Nc3ccc(Oc4ccccc4Cl)cc3)CC2)on1 from the molecule halo.,Cc1cc(CN2CC[NH+](CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)on1 +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C)C(=O)C42)C3c2ccc(NO)cc2)cc1 +DelComponent,Remove a halo from the molecule Cc1cc(CN2CC[NH+](CC(=O)Nc3ccc(Oc4ccccc4Cl)cc3)CC2)on1.,Cc1cc(CN2CC[NH+](CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)on1 LogP,Please modify the molecule CCC(CCO)[NH2+]C(CC)c1ccccc1O to increase its LogP value.,CCC(CC)[NH2+]C(CC)c1ccccc1O MR,Please modify the molecule COc1ccc(-c2cn3cccc(C)c3[nH+]2)cc1NC(=O)c1ccccc1S(=O)(=O)C(F)F to decrease its MR value.,COc1ccc(-c2cn3cccc(C)c3[nH+]2)cc1NC(=O)c1ccccc1S(=O)(=O)CF QED,Optimize the molecule CC(C)CCn1c(C(C)C)ccc(C#N)c1=O to have a higher QED value.,CC(C)CCn1c(C(C)C)ccc(C(=O)[OH])c1=O @@ -12109,7 +12109,7 @@ BondNum,"The molecule has 6 single bonds, 5 rotatable bonds, and 25 aromatic bon FunctionalGroup,"Please generate a molecule with 1 ketone group, 1 amine group, and 1 halo group.",Nc1ccc2c(c1Cl)C(=O)CO2 AddComponent,Please add a thiol to the molecule CCCCOCC(OC(Sc1ccccc1)C(COCCCC)OCCCC)C(C)OCCCC.,CCCCOCC(OCCCC)C(OC(COCC(S)CC)C(C)OCCCC)Sc1ccccc1 SubComponent,Please substitute a halo in the molecule CN(CCC(F)(F)F)c1cccc(F)c1C[NH3+] with a carboxyl.,CN(CCC(F)(F)C(=O)[OH])c1cccc(F)c1C[NH3+] -DelComponent,Remove a COC(=O)N1CCC([NH+]2CCc3cc(OC)c(OC)cc3C2)C(OC(=O)c2ccccc2)C1 from the molecule benzene ring.,COC(=O)N1CCC([NH+]2CCc3cc(OC)c(OC)cc3C2)C(OC=O)C1 +DelComponent,Remove a benzene ring from the molecule COC(=O)N1CCC([NH+]2CCc3cc(OC)c(OC)cc3C2)C(OC(=O)c2ccccc2)C1.,COC(=O)N1CCC([NH+]2CCc3cc(OC)c(OC)cc3C2)C(OC=O)C1 LogP,Modify the molecule Cc1cc(N)nn1C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2 to have a higher LogP value.,Cc1cc(N)nn1C(=O)C(Sc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccccc1 MR,Modify the molecule C=C(CCl)C(C(=O)O[Si](C)(C)C)N1C(=O)C(NC(=O)C=CCCCC#N)C1Cl to decrease its MR value.,C=C(CCl)C(C(=O)O[Si](C)(C)C)N1C(=O)C(NC(=O)C=CCCCNO)C1Cl QED,Optimize the molecule CCc1nnc(NC(=O)c2ccccc2SCc2ccc(C#N)cc2)s1 to have a lower QED value.,CCc1nnc(NC(=O)c2ccccc2SCc2ccc(C(=O)[OH])cc2)s1 @@ -12117,8 +12117,8 @@ AtomNum,"The molecule consists of 9 carbon atoms, 2 oxygen atoms, and 3 nitrogen BondNum,"Please generate a molecule consisting 23 single bonds, 3 double bonds, and 3 rotatable bonds.",CC12CCC3C(CCC(=NO)C3(C)CCC(=O)[O-])C1CCC(=O)N2 FunctionalGroup,"The molecule consists of 1 thioether group, and 1 thiol group.",SCC1(C[NH+]2CCCC2C2CCCC2)CCCCCC1 AddComponent,Modify the molecule Fc1cccc(F)c1N1CCCC([NH2+]C2CC2)C1 by adding a hydroxyl.,OC1CCN(c2c(F)cccc2F)CC1[NH2+]C1CC1 -SubComponent,Modify the molecule halo by substituting a CCOC(=O)C(=O)c1[nH]c2cc(Cl)ccc2c1C with a aldehyde.,CC(=O)c1ccc2c(C)c(C(=O)C(=O)OCC)[nH]c2c1 -DelComponent,Please remove a [NH3+]C1CC[NH+](C2CCN(C(=O)CCC3CCCO3)C2)CC1 from the molecule amide.,[NH3+]C1CC[NH+](C2CCC(C3CCCO3)C2)CC1 +SubComponent,Modify the molecule CCOC(=O)C(=O)c1[nH]c2cc(Cl)ccc2c1C by substituting a halo with a aldehyde.,CC(=O)c1ccc2c(C)c(C(=O)C(=O)OCC)[nH]c2c1 +DelComponent,Please remove a amide from the molecule [NH3+]C1CC[NH+](C2CCN(C(=O)CCC3CCCO3)C2)CC1.,[NH3+]C1CC[NH+](C2CCC(C3CCCO3)C2)CC1 LogP,Please optimize the molecule COC(C=O)c1ccc(C)cc1 to have a lower LogP value.,COC(C)C=O MR,Please optimize the molecule O=C(Cc1ccc(F)cc1F)N1CC(CF)C1 to have a higher MR value.,O=C(Cc1cc(-c2ccccc2)c(F)cc1F)N1CC(CF)C1 QED,Please modify the molecule C=CCOc1c(Br)cc(C=C2SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc1OCC to increase its QED value.,C=CCOc1c(Br)cc(CSC(=S)c2ccc(Br)c(Cl)c2)cc1OCC @@ -12144,8 +12144,8 @@ AtomNum,"Please generate a molecule composed of 15 carbon atoms, 1 oxygen atom, BondNum,"The molecule is composed of 11 single bonds, 1 double bond, 3 rotatable bonds, and 12 aromatic bonds.",O=C(NC1CCC1)c1ccc(-c2cc(Cl)ccc2O)cc1F FunctionalGroup,"The molecule has 2 ketone groups, 1 amide group, and 2 halo groups.",CCC(=O)CCCN1C(=O)C(=O)c2cc(F)cc(F)c21 AddComponent,Please add a aldehyde to the molecule CCN1CCN(c2ccc3c(-c4ccccc4C(=O)[O-])c4cc(Cl)c(=O)cc-4oc3c2)CCN(CC)CC[NH+](Cc2ccccn2)CC1.,CCN1CCN(c2ccc3c(-c4ccccc4C(=O)[O-])c4cc(Cl)c(=O)cc-4oc3c2)CC(CC=O)N(CC)CC[NH+](Cc2ccccn2)CC1 -SubComponent,Modify the molecule hydroxyl by substituting a CC(C)C12c3oc4ccccc4c3CC[NH+]1CCCC2O with a thiol.,CC(C)C12c3oc4ccccc4c3CC[NH+]1CCCC2S -DelComponent,Remove a Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)[NH+]3CCC(C(=O)NC(C(=O)Nc4c(C)cccc4C(=O)NC(C)C)C(C)C)CC3)c2)cc1F from the molecule halo.,Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)[NH+]3CCC(C(=O)NC(C(=O)Nc4c(C)cccc4C(=O)NC(C)C)C(C)C)CC3)c2)cc1 +SubComponent,Modify the molecule CC(C)C12c3oc4ccccc4c3CC[NH+]1CCCC2O by substituting a hydroxyl with a thiol.,CC(C)C12c3oc4ccccc4c3CC[NH+]1CCCC2S +DelComponent,Remove a halo from the molecule Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)[NH+]3CCC(C(=O)NC(C(=O)Nc4c(C)cccc4C(=O)NC(C)C)C(C)C)CC3)c2)cc1F.,Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)[NH+]3CCC(C(=O)NC(C(=O)Nc4c(C)cccc4C(=O)NC(C)C)C(C)C)CC3)c2)cc1 LogP,Please modify the molecule Brc1cnc(N2CCC(c3nnc4ccc(N5CCC5)nn34)CC2)nc1 to decrease its LogP value.,c1cnc(N2CCC(c3nnc4ccc(N5CCC5)nn34)CC2)nc1 MR,Please modify the molecule COCCCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(OC(F)F)cc3)ccc2c1=O to increase its MR value.,COCCCn1c(=S)[nH]c2cc(C(=O)NCc3ccc(OC(O)F)cc3)ccc2c1=O QED,Modify the molecule CCC(=O)C(O)CCC(C)C to decrease its QED value.,CCC(=O)CCCC(C)C @@ -12162,8 +12162,8 @@ AtomNum,"Please generate a molecule consisting 10 carbon atoms, 2 oxygen atoms, BondNum,"The molecule is composed of 7 single bonds, 1 double bond, 6 rotatable bonds, and 12 aromatic bonds.",NC(=O)CCNc1cccc(Oc2ccccc2)c1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amide group, and 1 halo group.",COc1cc(F)c(C(=O)N2CC[NH2+]C(C)C2C)cc1OC AddComponent,Modify the molecule C=C[Si](C)(C)O[Si](C)(C=C)O[Si](C)(O[Si](C)(C)C=C)C1CCCCC1 by adding a carboxyl.,C=C[Si](C)(C)O[Si](C)(C=C)O[Si](C)(O[Si](C)(C)C=C)C1(C(=O)O)CCCCC1 -SubComponent,Modify the molecule halo by substituting a CCc1cc(C#N)ncc1CBr with a nitro.,CCc1cc(C#N)ncc1CNO -DelComponent,Modify the molecule amine by removing a COc1ccc(-n2cc(CNc3nc(C)nc4scc(C)c34)nn2)cc1.,COc1ccc(-n2cc(Cc3nc(C)nc4scc(C)c34)nn2)cc1 +SubComponent,Modify the molecule CCc1cc(C#N)ncc1CBr by substituting a halo with a nitro.,CCc1cc(C#N)ncc1CNO +DelComponent,Modify the molecule COc1ccc(-n2cc(CNc3nc(C)nc4scc(C)c34)nn2)cc1 by removing a amine.,COc1ccc(-n2cc(Cc3nc(C)nc4scc(C)c34)nn2)cc1 LogP,Please optimize the molecule COc1ccc(C(=O)Nc2ccccc2C)cc1NC(=O)C(C)NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2Cl)CC1 to have a lower LogP value.,COc1ccc(C(=O)Nc2ccccc2C)cc1NC(=O)C(C)NC(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)Nc3ccccc3)c2)CC1 MR,Please modify the molecule Nc1cccc2c1N(CCOc1ccc(Cl)cc1)CC2 to increase its MR value.,Nc1cccc2c1N(CCOc1ccc(Cl)cc1-c1ccccc1)CC2 QED,Modify the molecule CCOc1cc(C#N)cc(Br)c1OCC(=O)NCc1cccc(COCc2ccco2)c1 to increase its QED value.,CCOc1cc(C#N)cc(O)c1OCC(=O)NCc1cccc(COCc2ccco2)c1 @@ -12172,7 +12172,7 @@ BondNum,"There is a molecule with 11 single bonds, 5 rotatable bonds, and 6 arom FunctionalGroup,"The molecule consists of 1 ester group, 1 amide group, and 1 halo group.",COC(=O)C1CCCCN1C(=O)c1cncc(F)c1 AddComponent,Modify the molecule CCCNc1ncc(C)c(Oc2ccc(F)c(C)c2)n1 by adding a hydroxyl.,Cc1cc(Oc2nc(NCC(C)O)ncc2C)ccc1F SubComponent,Please substitute a nitro in the molecule O=C(CCc1cccc(F)c1)Nc1cc([N+](=O)[O-])ccc1Cl with a halo.,O=Ic1ccc(Cl)c(NC(=O)CCc2cccc(F)c2)c1 -DelComponent,Modify the molecule halo by removing a COC(C)(C)C(=O)Nc1ccc(I)cn1.,COC(C)(C)C(=O)Nc1ccccn1 +DelComponent,Modify the molecule COC(C)(C)C(=O)Nc1ccc(I)cn1 by removing a halo.,COC(C)(C)C(=O)Nc1ccccn1 LogP,Please modify the molecule CC(=CCl)Cn1nc(N)cc1C to decrease its LogP value.,CC(=CC(=O)[OH])Cn1nc(N)cc1C MR,Please optimize the molecule C=C(C)CCCC1(C)C(C)(C)CCC2(C)C3(C)CCC(=C)CC3CCC12C to have a higher MR value.,C=C(C)CCCC1(C)C(C)(C)CCC2(C)C3(C)CCC(=C)CC3CC(O)C12C QED,Optimize the molecule CCOc1ccc(S(=O)(=O)Nc2ccccc2CCc2nc3ccccc3[nH]2)cc1 to have a lower QED value.,CC(Oc1ccc(S(=O)(=O)Nc2ccccc2CCc2nc3ccccc3[nH]2)cc1)C(=O)O @@ -12181,7 +12181,7 @@ BondNum,"The molecule has 15 single bonds, 2 double bonds, 10 rotatable bonds, a FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 1 halo group.",CCCC(C)C([NH2+]CC)c1ccc(C)c(Br)c1 AddComponent,Please add a carboxyl to the molecule CCCC1=C(C(=O)OCC)C(c2ccc3c(c2)OCO3)n2c(sc(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)c2=O)=N1.,CCCC1=C(C(=O)OCC)C(C(=O)O)(c2ccc3c(c2)OCO3)n2c(sc(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)c2=O)=N1 SubComponent,Substitute a halo in the molecule C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(OC(F)F)cc1 with a carboxyl.,C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(OC(F)C(=O)[OH])cc1 -DelComponent,Please remove a [NH3+]C1CSCC1CCOc1cccc(Br)c1 from the molecule halo.,[NH3+]C1CSCC1CCOc1ccccc1 +DelComponent,Please remove a halo from the molecule [NH3+]C1CSCC1CCOc1cccc(Br)c1.,[NH3+]C1CSCC1CCOc1ccccc1 LogP,Optimize the molecule NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 to have a lower LogP value.,CC(=O)c1ccccc1OCc1nnc(SCC(N)=O)n1C1CC1 MR,Please modify the molecule O=C1Nc2cc(-c3ccccc3)ccc2C1C=Nc1nc2ccccc2[nH]1 to decrease its MR value.,O=C1Nc2ccccc2C1C=Nc1nc2ccccc2[nH]1 QED,Modify the molecule CC(c1ccc(F)c(F)c1)N(C)C(=O)CCCOc1ccc(F)cc1F to increase its QED value.,CC(c1ccc(C#N)c(F)c1)N(C)C(=O)CCCOc1ccc(F)cc1F @@ -12199,7 +12199,7 @@ BondNum,"The molecule is composed of 10 single bonds, 2 double bonds, and 5 rota FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 4 amide groups, and 5 halo groups.",CCCNC(=O)c1cc(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)ccc1Cl AddComponent,Modify the molecule Cc1sc2nc(CC(=O)NN=C3Cc4ccccc4C3)[nH]c(=O)c2c1C by adding a benzene ring.,Cc1sc2nc(C(C(=O)NN=C3Cc4ccccc4C3)c3ccccc3)[nH]c(=O)c2c1C SubComponent,Modify the molecule Cc1ccc(C)c(NC(=O)COC(=O)Cc2ccc(O)cc2)c1 by substituting a hydroxyl with a nitrile.,Cc1ccc(C)c(NC(=O)COC(=O)Cc2ccc(C#N)cc2)c1 -DelComponent,Remove a Cc1cc(-n2ncc(CCCO)c2N)nc(C)n1 from the molecule hydroxyl.,CCCc1cnn(-c2cc(C)nc(C)n2)c1N +DelComponent,Remove a hydroxyl from the molecule Cc1cc(-n2ncc(CCCO)c2N)nc(C)n1.,CCCc1cnn(-c2cc(C)nc(C)n2)c1N LogP,Modify the molecule OCC([NH2+]Cc1ccc(F)c(C(F)(F)F)c1)c1ccco1 to decrease its LogP value.,OCC([NH2+]Cc1ccc(F)c(C(F)F)c1)c1ccco1 MR,Please modify the molecule O=C1Nc2ccc(F)cc2C12COc1cc3c(cc12)OCO3 to increase its MR value.,O=C1Nc2ccc(S)cc2C12COc1cc3c(cc12)OCO3 QED,Please optimize the molecule CC(CN1CCC([NH2+]C2CC2)C1=O)C(C)(C)C to have a lower QED value.,CC(CCC[NH2+]C1CC1)C(C)(C)C @@ -12207,8 +12207,8 @@ AtomNum,"The molecule contains 9 carbon atoms, 2 oxygen atoms, and 1 nitrogen at BondNum,"The molecule has 15 single bonds, 4 double bonds, and 5 rotatable bonds.",CCC(C(=O)[O-])N(C)C(=O)CC1CS(=O)(=O)CCN1 FunctionalGroup,"The molecule has 1 ketone group, 3 halo groups, 1 thioether group, and 1 sulfide group.",Cc1cc(C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)c(C)n1C1CC1 AddComponent,Please add a hydroxyl to the molecule C[NH2+]C(C)C(=O)c1cc(F)c(F)cc1F.,C[NH2+]C(CO)C(=O)c1cc(F)c(F)cc1F -SubComponent,Modify the molecule hydroxyl by substituting a CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(C)(C)O)c([N+](=O)[O-])c1 with a halo.,CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(C)(C)Br)c([N+](=O)[O-])c1 -DelComponent,Please remove a CC(C)N(CC(N)=S)S(=O)(=O)Cc1c(Cl)cccc1Cl from the molecule benzene ring.,CC(C)N(CC(N)=S)S(=O)(=O)C(Cl)Cl +SubComponent,Modify the molecule CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(C)(C)O)c([N+](=O)[O-])c1 by substituting a hydroxyl with a halo.,CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(C)(C)Br)c([N+](=O)[O-])c1 +DelComponent,Please remove a benzene ring from the molecule CC(C)N(CC(N)=S)S(=O)(=O)Cc1c(Cl)cccc1Cl.,CC(C)N(CC(N)=S)S(=O)(=O)C(Cl)Cl LogP,Modify the molecule Cc1cccc(C2CC([NH2+]CC3(O)CCCCCC3)C2)c1 to decrease its LogP value.,Cc1cccc(C2CC([NH2+]CC3(O)CCCCCC3N)C2)c1 MR,Please modify the molecule C=CC(=CC(C(=O)NC1=CC=C(n2nc(CCC)cc2C2CC2)C=CC1)=C(Cl)CC)S(C)(=O)=O to decrease its MR value.,C=CC(=CC(C(=O)NC1=CC=C(n2nc(CCC)cc2C2CC2)C=CC1)=C(O)CC)S(C)(=O)=O QED,Modify the molecule CCCC1(O)CN(C(=O)CCOc2ccccc2F)C1 to have a lower QED value.,CCCC1CN(C(=O)CCOc2ccccc2F)C1 @@ -12217,7 +12217,7 @@ BondNum,"The molecule is composed of 7 single bonds, 3 double bonds, 4 rotatable FunctionalGroup,"The molecule consists of 3 benzene ring groups, 5 amide groups, and 2 halo groups.",Cc1ccc(NC(=O)c2cccc(NC(=O)C(C)NC(=O)C3CC[NH+](CC(=O)Nc4ccc(Cl)c(C(=O)NC5CCCC5)c4)CC3)c2C)c(F)c1 AddComponent,Add a carboxyl to the molecule C[NH2+]CCc1cccn2c(C(C)C)nnc12.,C[NH2+]CC(C(=O)O)c1cccn2c(C(C)C)nnc12 SubComponent,Please substitute a halo in the molecule CCCn1cc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)c2cccnc21 with a hydroxyl.,CCCn1cc(S(=O)(=O)Nc2ccc(OC)c(O)c2)c2cccnc21 -DelComponent,Please remove a CCc1c(C)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)Cc2ccc(OC)cc2)nc1=O from the molecule amide.,CCc1c(C)[nH]c(-n2nc(-c3ccco3)cc2-c2ccc(OC)cc2)nc1=O +DelComponent,Please remove a amide from the molecule CCc1c(C)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)Cc2ccc(OC)cc2)nc1=O.,CCc1c(C)[nH]c(-n2nc(-c3ccco3)cc2-c2ccc(OC)cc2)nc1=O LogP,Optimize the molecule CC(O)(CNC(=O)CSCc1ccccc1)Cc1ccsc1 to have a higher LogP value.,CC(CNC(=O)CSCc1ccccc1)Cc1ccsc1 MR,Modify the molecule Cc1cccc(NC(=O)NCC2CC(NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)c1 to increase its MR value.,Cc1cc(NC(=O)NCC2CC(NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)ccc1C#N QED,Modify the molecule O=C(OCc1ccccc1Br)c1nc(Cl)ccc1Cl to have a lower QED value.,Nc1cccc(Br)c1COC(=O)c1nc(Cl)ccc1Cl @@ -12244,7 +12244,7 @@ BondNum,"The molecule has 19 single bonds, 3 double bonds, 10 rotatable bonds, a FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 ester group, and 1 sulfone group.",CCOC(=O)C=C(C)N(N=Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 AddComponent,Add a benzene ring to the molecule CC(C)=C(C(=O)[O-])c1ccn(C)c1.,CC(C)=C(C(=O)[O-])c1cc(-c2ccccc2)n(C)c1 SubComponent,Please substitute a halo in the molecule CCCCCn1c(SCC(=O)Nc2ccccc2Br)nc2ccccc21 with a nitro.,CCCCCn1c(SCC(=O)Nc2ccccc2NO)nc2ccccc21 -DelComponent,Please remove a CC1CC(C(=O)NCCC(c2ccccc2)c2ccccc2)CC[NH2+]1 from the molecule benzene ring.,CC1CC(C(=O)NCCCc2ccccc2)CC[NH2+]1 +DelComponent,Please remove a benzene ring from the molecule CC1CC(C(=O)NCCC(c2ccccc2)c2ccccc2)CC[NH2+]1.,CC1CC(C(=O)NCCCc2ccccc2)CC[NH2+]1 LogP,Modify the molecule O=C(NCc1cccc(C[NH+]2CCCCCC2)c1)c1cc([N+](=O)[O-])ccc1I to decrease its LogP value.,O=[SH]c1ccc(I)c(C(=O)NCc2cccc(C[NH+]3CCCCCC3)c2)c1 MR,Modify the molecule CC(C)(Br)C(=O)Nc1c(F)cc(F)cc1Br to have a higher MR value.,CC(C)(Br)C(=O)Nc1c(F)cc(F)c(O)c1Br QED,Modify the molecule CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)c3nnc(CCC)o3)cc2)c1 to have a higher QED value.,CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(c3nnc(CCC)o3)c3ccccc3C(=O)c3ccccc3)cc2)c1 @@ -12252,8 +12252,8 @@ AtomNum,"Please generate a molecule with 14 carbon atoms, 2 nitrogen atoms, and BondNum,"Please generate a molecule consisting 6 single bonds, 1 double bond, 2 rotatable bonds, and 17 aromatic bonds.",Oc1cccc(C2N=Nc3ccc(-c4nn[n-]n4)cc32)c1 FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amide group, 3 halo groups, and 1 sulfide group.",O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 AddComponent,Please add a benzene ring to the molecule CC(C)c1ccc2[nH]c(=O)c(CNC(=O)NC3CCCCC3)cc2c1.,CC(C)c1ccc2[nH]c(=O)c(CNC(=O)NC3CCCCC3c3ccccc3)cc2c1 -SubComponent,Substitute a Fc1ccccc1C=Nn1c(Cc2ccccc2)nnc1SCc1ccc(Cl)cc1 in the molecule halo with a nitro.,ONc1ccccc1C=Nn1c(Cc2ccccc2)nnc1SCc1ccc(Cl)cc1 -DelComponent,Modify the molecule amide by removing a COc1ccc(OC)c(NC(=O)COc2ccccc2C(C)C)c1.,COc1ccc(OC)c(Oc2ccccc2C(C)C)c1 +SubComponent,Substitute a halo in the molecule with a nitro.,ONc1ccccc1C=Nn1c(Cc2ccccc2)nnc1SCc1ccc(Cl)cc1 +DelComponent,Modify the molecule COc1ccc(OC)c(NC(=O)COc2ccccc2C(C)C)c1 by removing a amide.,COc1ccc(OC)c(Oc2ccccc2C(C)C)c1 LogP,Optimize the molecule C=CCCC([NH2+]CC)C1(OCC)CCCCCC1 to have a lower LogP value.,CC[NH2+]C(CCC=CO)C1(OCC)CCCCCC1 MR,Please modify the molecule Cc1cccc(N2CCN(c3nnc(N)o3)CC2)c1 to increase its MR value.,Cc1cccc(N2CCN(c3nnc(N)o3)C(O)C2)c1 QED,Please modify the molecule CSc1ccc(C(C)(C)CO)c(F)c1 to decrease its QED value.,CSc1ccc(C(C)(C)CO)cc1 @@ -12261,8 +12261,8 @@ AtomNum,"There is a molecule composed of 15 carbon atoms, 2 oxygen atoms, 2 nitr BondNum,"Please generate a molecule composed of 10 single bonds, 2 double bonds, 2 rotatable bonds, and 11 aromatic bonds.",Cc1nc(C2=C(O)CN(c3ccc(Cl)cc3)C2=[NH2+])sc1C FunctionalGroup,"Please generate a molecule consisting 2 amide groups, and 1 nitrile group.",CC1CCC(NC(=O)C(=O)NCC#N)C1C AddComponent,Please add a aldehyde to the molecule O=C1Cc2ccccc2N1CCNS(=O)(=O)Cc1ccc(F)c(Cl)c1.,O=CCC(CNS(=O)(=O)Cc1ccc(F)c(Cl)c1)N1C(=O)Cc2ccccc21 -SubComponent,Please substitute a CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccc(-c3ccc(-c4ccc(Br)s4)s3)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1 in the molecule halo with a nitrile.,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccc(-c3ccc(-c4ccc(C#N)s4)s3)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1 -DelComponent,Modify the molecule benzene ring by removing a CSc1nc(N(C(=O)OC(C)C[NH+]2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1.,CSc1nc(N(Br)C(=O)OC(C)C[NH+]2CCN(C)CC2)c2cnn(CC(C)c3ccccc3)c2n1 +SubComponent,Please substitute a halo in the molecule CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccc(-c3ccc(-c4ccc(Br)s4)s3)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1 with a nitrile.,CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(N(c2ccc(-c3ccc(-c4ccc(C#N)s4)s3)cc2)c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc2)cc1 +DelComponent,Modify the molecule CSc1nc(N(C(=O)OC(C)C[NH+]2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1 by removing a benzene ring.,CSc1nc(N(Br)C(=O)OC(C)C[NH+]2CCN(C)CC2)c2cnn(CC(C)c3ccccc3)c2n1 LogP,Please optimize the molecule CCCCN(CCC)C(=O)Nc1cc(Cl)ccc1O to have a lower LogP value.,CCCCN(CCC)C(=O)Nc1ccccc1O MR,Modify the molecule Cc1noc(CNC(=O)CCc2ccccc2OC(F)(F)F)n1 to decrease its MR value.,Cc1noc(CCc2ccccc2OC(F)(F)F)n1 QED,Modify the molecule O=c1c2ccc(N3CC[NH+](C4CCC4O)CC3)cc2ncn1C1CCCC1 to increase its QED value.,O=c1c2ccc(N3CC[NH+](C4CCC4)CC3)cc2ncn1C1CCCC1 @@ -12279,7 +12279,7 @@ AtomNum,"Please generate a molecule composed of 9 carbon atoms, 1 oxygen atom, a BondNum,"The molecule is composed of 11 single bonds, 2 double bonds, 2 rotatable bonds, and 5 aromatic bonds.",NNC(=O)C1CCN(C(=O)c2cccs2)CC1 FunctionalGroup,"The molecule has 1 benzene ring group, 2 amine groups, and 2 halo groups.",CNc1cc(Nc2ccc(F)c(F)c2)nc(C(C)C)n1 AddComponent,Please add a carboxyl to the molecule COC(=O)c1cccc(Nc2ncc(Br)cn2)c1.,COC(=O)c1cccc(Nc2ncc(Br)cn2)c1C(=O)O -SubComponent,Please substitute a [NH3+]C(CCCCO)c1ncccc1O in the molecule hydroxyl with a nitrile.,N#CCCCCC([NH3+])c1ncccc1O +SubComponent,Please substitute a hydroxyl in the molecule [NH3+]C(CCCCO)c1ncccc1O with a nitrile.,N#CCCCCC([NH3+])c1ncccc1O DelComponent,Modify the molecule N#Cc1ccc(Oc2cc(F)c([N+](=O)[O-])cc2F)cc1Br by removing a nitrile.,O=[N+]([O-])c1cc(F)c(Oc2cccc(Br)c2)cc1F LogP,Modify the molecule COC(=O)C(=O)c1cc(F)c(OC)cc1F to have a lower LogP value.,COC(=O)C(=O)c1cc(NO)c(OC)cc1F MR,Modify the molecule COc1c(NCCCOCC(C)C)sc(C(N)=O)c1N to have a higher MR value.,COc1c(NCCC(O)OCC(C)C)sc(C(N)=O)c1N @@ -12289,7 +12289,7 @@ BondNum,"The molecule has 9 single bonds, 1 double bond, 5 rotatable bonds, and FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 ester group, 2 amine groups, and 1 sulfide group.",COC(=O)c1cc(N)ccc1Nc1nc(C(C)C)cs1 AddComponent,Add a hydroxyl to the molecule CCOc1cc(CNc2cn(CC)nc2C(=O)[O-])ccc1O.,CCOc1cc(C(O)Nc2cn(CC)nc2C(=O)[O-])ccc1O SubComponent,Please substitute a halo in the molecule CCNC(=O)CC[NH+]1CCOC(c2ccccc2Cl)C1 with a aldehyde.,CC(=O)c1ccccc1C1C[NH+](CCC(=O)NCC)CCO1 -DelComponent,Remove a CC(C)CC1NC(=O)C(C)N(c2ccc(F)cc2I)C1=O from the molecule benzene ring.,CC(C)CC1NC(=O)C(C)N([IH]F)C1=O +DelComponent,Remove a benzene ring from the molecule CC(C)CC1NC(=O)C(C)N(c2ccc(F)cc2I)C1=O.,CC(C)CC1NC(=O)C(C)N([IH]F)C1=O LogP,Modify the molecule Nc1cnnc(-c2ccc(F)c(Cl)c2)n1 to have a lower LogP value.,Nc1cnnc(-c2ccc(F)cc2)n1 MR,Please modify the molecule CCN(C(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1)c1ccccc1 to decrease its MR value.,CCNC(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1 QED,Modify the molecule CC(C)C(N=[P+]([O-])Oc1c(Cl)ccc2ccccc12)C(=O)OC1CCOCC1 to have a lower QED value.,CC(C)C(N=[P+]([O-])Oc1c(Cl)ccc2ccccc12)C(=O)OC1CCOCC1CC=O @@ -12297,7 +12297,7 @@ AtomNum,"Please generate a molecule consisting 19 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule consisting 16 single bonds, 2 double bonds, 7 rotatable bonds, and 24 aromatic bonds.",Cc1ccc(C(=O)OCC2OC(c3ccccc3-c3ccccc3)CC2OC(=O)c2ccc(C)cc2)cc1 FunctionalGroup,"The molecule consists of 1 hydroxyl group, and 1 ester group.",COC(=O)CC[NH2+]C1CC23CC[NH+](C)C(Cc4ccc(OC)c(O)c42)C3CC1OC AddComponent,Please add a benzene ring to the molecule CC(C)CC1NC(=O)C(CCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O.,CC(C)CC1NC(=O)C(CCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CCC(N)=O)NC(=O)C(C(C(N)=O)c2ccccc2)NC(=O)C(C)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O -SubComponent,Substitute a COc1ccccc1Cc1nc(C2CC(=O)N(C)C2(C)C)n(CCO)n1 in the molecule hydroxyl with a thiol.,COc1ccccc1Cc1nc(C2CC(=O)N(C)C2(C)C)n(CCS)n1 +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,COc1ccccc1Cc1nc(C2CC(=O)N(C)C2(C)C)n(CCS)n1 DelComponent,Remove a amine from the molecule CNc1cc(Oc2ccc(C)c(C)c2)nc(C2CC2)n1.,Cc1cc(Oc2ccc(C)c(C)c2)nc(C2CC2)n1 LogP,Please modify the molecule CC(=O)c1sc(Nc2ccc(Br)cc2Cl)nc1C(=O)[O-] to decrease its LogP value.,CC(=O)c1sc(Nc2ccc(O)cc2Cl)nc1C(=O)[O-] MR,Modify the molecule Nc1nc2c(Br)cccc2n1CC1CCC[NH2+]1 to have a lower MR value.,Nc1nc2ccccc2n1CC1CCC[NH2+]1 @@ -12307,7 +12307,7 @@ BondNum,"The molecule contains 13 single bonds, 2 rotatable bonds, and 6 aromati FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ester group, 1 amine group, and 1 halo group.",COC(=O)C(C)(Nc1ccccc1C)c1ccc(F)cn1 AddComponent,Modify the molecule COc1ccc(C2=C(O)C(=O)N(c3cc(Cl)ccc3C)C2c2cccc(OC)c2OC)c(OC)c1 by adding a hydroxyl.,COc1ccc(C2=C(O)C(=O)N(c3cc(Cl)ccc3C)C2c2cc(O)cc(OC)c2OC)c(OC)c1 SubComponent,Substitute a halo in the molecule CC(C)c1ccc(OCCNC(=O)NCCc2ccccc2F)cc1 with a thiol.,CC(C)c1ccc(OCCNC(=O)NCCc2ccccc2S)cc1 -DelComponent,Please remove a CCC1CCC(Nc2nccc(OC(C)C)n2)C1C from the molecule amine.,CCC1CCC(c2nccc(OC(C)C)n2)C1C +DelComponent,Please remove a amine from the molecule CCC1CCC(Nc2nccc(OC(C)C)n2)C1C.,CCC1CCC(c2nccc(OC(C)C)n2)C1C LogP,Please modify the molecule C=C(C)C1=CN2C(=CC1=C)c1cc(CC)c(-c3ccc(CC)cc3)cc1CC2C(C)(C)C to decrease its LogP value.,C=C(C)C1=CN2C(=CC1=C)c1cc(CC)c(-c3ccc(CC)cc3)cc1CC2C(C)(C)CC(=O)O MR,Please optimize the molecule CCC(C)c1ccccc1OCC(=O)NCc1ccc2c(c1)C[NH2+]C2 to have a lower MR value.,CCC(C)c1ccccc1OCc1ccc2c(c1)C[NH2+]C2 QED,Modify the molecule CCOC(=O)NC1(C(F)(F)F)[NH+]=C(c2ccccc2)N(Cc2ccco2)C1=O to have a higher QED value.,CCOC(=O)NC1(C(F)(F)F)C(=O)N(Cc2ccco2)C1c1ccccc1 @@ -12324,8 +12324,8 @@ AtomNum,"Please generate a molecule consisting 9 carbon atoms, 4 oxygen atoms, 2 BondNum,"The molecule contains 6 single bonds, 4 rotatable bonds, and 10 aromatic bonds.",COCCCc1nc2ccc(C)cn2n1 FunctionalGroup,Please generate a molecule with and 1 amide group.,CC([NH2+]CC1CCCCC1)C(=O)NC1CCCCC1 AddComponent,Add a hydroxyl to the molecule CC#CC(=O)N1CCC(C(=O)NCC[NH+](C)Cc2ccccc2)CC1.,CC#CC(=O)N1CCC(C(=O)NCC[NH+](C)Cc2cccc(O)c2)CC1 -SubComponent,Modify the molecule hydroxyl by substituting a Cc1cc(C(=O)NCc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)co2)co1 with a nitro.,Cc1cc(C(=O)NCc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3NO)co2)co1 -DelComponent,Modify the molecule amine by removing a Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)s1.,Cc1ccc(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CO3)s1 +SubComponent,Modify the molecule Cc1cc(C(=O)NCc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)co2)co1 by substituting a hydroxyl with a nitro.,Cc1cc(C(=O)NCc2cc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3NO)co2)co1 +DelComponent,Modify the molecule Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)s1 by removing a amine.,Cc1ccc(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CO3)s1 LogP,Optimize the molecule CCOC(=O)C[NH+](CCN(CC(=O)[O-])Cc1ccccc1O)Cc1ccccc1O to have a higher LogP value.,CCOC(=O)C[NH+](CCN(CC(=O)[O-])Cc1ccccc1C#N)Cc1ccccc1O MR,Modify the molecule CSc1ccc(N)c(N)c1CO to increase its MR value.,CSc1ccc(N)c(N)c1CCl QED,Optimize the molecule CC(CCCC(S)CCS)C(=O)[O-] to have a lower QED value.,O=C(O)CC(CCCC(S)CCS)C(=O)[O-] @@ -12333,7 +12333,7 @@ AtomNum,"There is a molecule consisting of 11 carbon atoms, 3 oxygen atoms, and BondNum,"The molecule has 14 single bonds, 3 double bonds, 2 rotatable bonds, and 6 aromatic bonds.",Nc1cccc2c1CN(C(=O)CC1CCS(=O)(=O)C1)CC2 FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 amide group, and 3 halo groups.",O=C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1ccc(F)c(F)c1F AddComponent,Please add a carboxyl to the molecule O=C(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1.,O=C(CNc1cc(C(=O)O)c([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1 -SubComponent,Please substitute a C=C1OCc2cc(CCC[NH+](C)CCC(=O)OC3C(C)OC(OC4C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(OC)C(OC5OC(C)CC([NH+](C)C)C5O)C4C)CC3(C)OC)cc3c(=O)c(C(=O)[O-])cn1c23 in the molecule hydroxyl with a aldehyde.,CC(=O)C1(C)C(CC)OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)CC[NH+](C)CCCc3cc4c5c(c3)c(=O)c(C(=O)[O-])cn5C(=C)OC4)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C1O +SubComponent,Please substitute a hydroxyl in the molecule C=C1OCc2cc(CCC[NH+](C)CCC(=O)OC3C(C)OC(OC4C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(OC)C(OC5OC(C)CC([NH+](C)C)C5O)C4C)CC3(C)OC)cc3c(=O)c(C(=O)[O-])cn1c23 with a aldehyde.,CC(=O)C1(C)C(CC)OC(=O)C(C)C(OC2CC(C)(OC)C(OC(=O)CC[NH+](C)CCCc3cc4c5c(c3)c(=O)c(C(=O)[O-])cn5C(=C)OC4)C(C)O2)C(C)C(OC2OC(C)CC([NH+](C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C1O DelComponent,Remove a hydroxyl from the molecule CCC1OC(=O)C(C)(F)C(=O)C(C)C(OC2OC(C)CC([NH+](C)C(C)(C)C)C2O)C2(C)CC(C)C(=NC(C)=O)C(C)C(CCC(=CC=Cc3ccccc3)CO2)C1(C)O.,CCC1OC(=O)C(C)(F)C(=O)C(C)C(OC2OC(C)CC([NH+](C)C(C)(C)C)C2O)C2(C)CC(C)C(=NC(C)=O)C(C)C(CCC(=CC=Cc3ccccc3)CO2)C1C LogP,Optimize the molecule OCC1(C[NH2+]Cc2cc(Cl)ccc2O)CCCCC1 to have a higher LogP value.,O=C([OH])CC1(C[NH2+]Cc2cc(Cl)ccc2O)CCCCC1 MR,Please modify the molecule C=CCN(CCC)C(=O)C1C2C(=O)N(CCO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CCC1(C)S3 to decrease its MR value.,C=CCN(CCC)C(=O)C1C2C(=O)N(CC)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CCC1(C)S3 @@ -12352,7 +12352,7 @@ BondNum,"The molecule contains 32 single bonds, and 11 rotatable bonds.",FC(F)(F FunctionalGroup,"There is a molecule with 2 amide groups, and 2 halo groups.",O=C1CCC([NH2+]CC(Cl)=CCl)C(=O)N1 AddComponent,Add a benzene ring to the molecule Cc1ncc(C[NH+]2CCN(Cc3cccnc3)CC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12.,Cc1ncc(C[NH+]2CCN(Cc3cccnc3)CC2)c2cc(C(=O)c3ccc4c(c3)OC(c3ccccc3)CO4)oc12 SubComponent,Please substitute a halo in the molecule O=C(CCn1cnc2ccc(Br)cc2c1=O)[NH+]=c1ccccn1Cc1ccccc1 with a nitrile.,N#Cc1ccc2ncn(CCC(=O)[NH+]=c3ccccn3Cc3ccccc3)c(=O)c2c1 -DelComponent,Remove a Cc1ccccc1C(C)[NH2+]C1CCN(C)C1=O from the molecule benzene ring.,CC(C)[NH2+]C1CCN(C)C1=O +DelComponent,Remove a benzene ring from the molecule Cc1ccccc1C(C)[NH2+]C1CCN(C)C1=O.,CC(C)[NH2+]C1CCN(C)C1=O LogP,Optimize the molecule Cc1cccc(NC(=O)Cn2nc3c4ccccc4n(Cc4cccc(F)c4)cc-3c2=O)c1 to have a lower LogP value.,Cc1cccc(NC(=O)Cn2nc3c4ccccc4n(Cc4cccc(C(=O)[OH])c4)cc-3c2=O)c1 MR,Please modify the molecule O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 to decrease its MR value.,S=C(Cc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 QED,Modify the molecule Cc1cc(CCCNC(=O)C=Cc2cccs2)on1 to have a higher QED value.,Cc1cc(CCCCc2cccs2)on1 @@ -12360,8 +12360,8 @@ AtomNum,"Please generate a molecule composed of 24 carbon atoms, 1 oxygen atom, BondNum,"Please generate a molecule with 14 single bonds, 2 double bonds, 5 rotatable bonds, and 15 aromatic bonds.",Cn1cc(C(=O)Nc2ccc3c(ccn3CC(=O)[O-])c2)c(C2CCCCC2)n1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 nitro group, 1 halo group, and 2 sulfide groups.",Cn1c(Sc2ncccc2[N+](=O)[O-])nc2scc(-c3ccc(F)cc3)c2c1=O AddComponent,Modify the molecule CCNC(=[NH+]CCS(=O)(=O)NCC1CCC1)N(C)Cc1csc(C)n1 by adding a hydroxyl.,CCNC(=[NH+]CCS(=O)(=O)NCC1CCC1)N(CO)Cc1csc(C)n1 -SubComponent,Modify the molecule halo by substituting a COCCn1c(SCc2ccc(C(=O)NCc3ccco3)cc2)nnc1-c1ccccc1Cl with a aldehyde.,CC(=O)c1ccccc1-c1nnc(SCc2ccc(C(=O)NCc3ccco3)cc2)n1CCOC -DelComponent,Remove a CC1C(C(=O)[O-])CCN1C(=O)c1cc(Cl)cc(Cl)c1 from the molecule halo.,CC1C(C(=O)[O-])CCN1C(=O)c1cccc(Cl)c1 +SubComponent,Modify the molecule COCCn1c(SCc2ccc(C(=O)NCc3ccco3)cc2)nnc1-c1ccccc1Cl by substituting a halo with a aldehyde.,CC(=O)c1ccccc1-c1nnc(SCc2ccc(C(=O)NCc3ccco3)cc2)n1CCOC +DelComponent,Remove a halo from the molecule CC1C(C(=O)[O-])CCN1C(=O)c1cc(Cl)cc(Cl)c1.,CC1C(C(=O)[O-])CCN1C(=O)c1cccc(Cl)c1 LogP,Modify the molecule C[NH+](CC1CCOC1)C1COCC1O to have a higher LogP value.,C[NH+](CC1CCOC1)C1CCOC1 MR,Modify the molecule CC(=O)NCCNc1cc(-c2c(Cl)cccc2Cl)cc(-c2cc(C)ccc2O)n1 to decrease its MR value.,CCNc1cc(-c2c(Cl)cccc2Cl)cc(-c2cc(C)ccc2O)n1 QED,Optimize the molecule Cc1ccc2cc(C(=O)Nc3ccccc3F)[nH]c2c1 to have a lower QED value.,Cc1cc(-c2ccccc2)c2cc(C(=O)Nc3ccccc3F)[nH]c2c1 @@ -12387,8 +12387,8 @@ AtomNum,"The molecule consists of 19 carbon atoms, 1 nitrogen atom, and 1 chlori BondNum,"There is a molecule with 5 single bonds, 4 rotatable bonds, and 16 aromatic bonds.",CCc1ccc(OCc2nc3ccccc3[nH]2)cc1 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 2 amide groups, and 1 nitro group.",Cc1n[nH]c(C)c1NC(=O)c1ccccc1NC(=O)C=Cc1cccc([N+](=O)[O-])c1 AddComponent,Add a hydroxyl to the molecule Fc1ccc(C(Br)c2cccc(Cc3cccc(CBr)c3)c2)cc1.,Oc1cc(F)ccc1C(Br)c1cccc(Cc2cccc(CBr)c2)c1 -SubComponent,Modify the molecule halo by substituting a CC([NH2+]CC1CCOCC1)c1ccc(Br)cc1Cl with a carboxyl.,CC([NH2+]CC1CCOCC1)c1ccc(C(=O)[OH])cc1Cl -DelComponent,Remove a O=C(CCc1cnc[nH]1)N1CCC(c2ccnc(-c3ccncc3)c2)C1 from the molecule amide.,c1cc(-c2cc(C3CC(Cc4cnc[nH]4)C3)ccn2)ccn1 +SubComponent,Modify the molecule CC([NH2+]CC1CCOCC1)c1ccc(Br)cc1Cl by substituting a halo with a carboxyl.,CC([NH2+]CC1CCOCC1)c1ccc(C(=O)[OH])cc1Cl +DelComponent,Remove a amide from the molecule O=C(CCc1cnc[nH]1)N1CCC(c2ccnc(-c3ccncc3)c2)C1.,c1cc(-c2cc(C3CC(Cc4cnc[nH]4)C3)ccn2)ccn1 LogP,Please modify the molecule COc1cc(OC)nc(NC(=O)N(C2=[NH+]OCC(C)O2)S(=O)(=O)c2ccnn2C)n1 to increase its LogP value.,COc1cc(OC)nc(NC(=O)N(C2OCC(C)O2)S(=O)(=O)c2ccnn2C)n1 MR,Please modify the molecule CN(C1CCC([NH3+])CC1)S(=O)(=O)c1ccc(F)c(Cl)c1 to increase its MR value.,CN(C1CCC([NH3+])CC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1 QED,Please modify the molecule COc1cc(C(C)(O)c2ccc(C)s2)ccc1Cl to decrease its QED value.,COc1cc(C(C)(O)c2ccc(C)s2)ccc1NO @@ -12396,7 +12396,7 @@ AtomNum,"The molecule contains 23 carbon atoms, and 5 nitrogen atoms.",Cc1ccccc1 BondNum,"The molecule consists of 29 single bonds, 5 double bonds, 12 rotatable bonds, and 24 aromatic bonds.",Cc1ccc(NC(=O)c2ccccc2NC(=O)C(C)NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3C)CC2)c(F)c1 FunctionalGroup,There is a molecule composed of and 1 amide group.,Cc1c(C)c2c([O-])c(C(=O)NC(C)C(=O)[O-])c(=O)n(C)n2c1C AddComponent,Please add a aldehyde to the molecule CC(C)(C)OC(=O)N1CCc2c(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1.,CC(C)(CCC=O)OC(=O)N1CCc2c(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1 -SubComponent,Modify the molecule halo by substituting a [NH3+]C(c1c(F)cccc1F)C12CC3CC(CC(C3)C1)C2 with a carboxyl.,[NH3+]C(c1c(F)cccc1C(=O)[OH])C12CC3CC(CC(C3)C1)C2 +SubComponent,Modify the molecule [NH3+]C(c1c(F)cccc1F)C12CC3CC(CC(C3)C1)C2 by substituting a halo with a carboxyl.,[NH3+]C(c1c(F)cccc1C(=O)[OH])C12CC3CC(CC(C3)C1)C2 DelComponent,Remove a hydroxyl from the molecule CCC=CC=CC=CC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)[O-])C(O)C(O)C1O)OC(=O)CCCCC=CCC=CCCCCCCCC.,CCC=CC=CC=CC=CCCCCCCCC(=O)OCC(COC1CC(O)C(O)C(CS(=O)(=O)[O-])O1)OC(=O)CCCCC=CCC=CCCCCCCCC LogP,Modify the molecule COc1ccc(Oc2ccnc(-c3cccc(C(=O)Nc4ccc5c(c4)OCO5)c3)n2)cc1 to have a lower LogP value.,COc1ccc(Oc2ccnc(C(=O)Nc3ccc4c(c3)OCO4)n2)cc1 MR,Modify the molecule C[NH+](C)CC1CC(O)CN1C(=O)C=Cc1cccnc1 to have a higher MR value.,C[NH+](C)CC1CC(O)C(O)N1C(=O)C=Cc1cccnc1 @@ -12405,8 +12405,8 @@ AtomNum,"There is a molecule with 32 carbon atoms, 7 oxygen atoms, and 7 nitroge BondNum,"The molecule has 6 single bonds, 2 rotatable bonds, and 12 aromatic bonds.",Cc1cccc([Ge](C)(C)c2ccccc2C)c1 FunctionalGroup,"There is a molecule consisting of 4 benzene ring groups, 2 amide groups, 1 amine group, 3 halo groups, and 1 sulfide group.",Cc1ccc(SC2=C(Nc3ccc(OCc4ccccc4)cc3)C(=O)N(c3ccc(F)c(F)c3F)C2=O)cc1 AddComponent,Modify the molecule CNc1cc(C[NH+]2CCOC(C)(C)C2)ccn1 by adding a hydroxyl.,CNc1cc(C[NH+]2CC(C)(C)OCC2O)ccn1 -SubComponent,Modify the molecule halo by substituting a C[NH+]1CCN(C(=O)CCn2c(C(F)F)cc3cccnc32)CC1 with a carboxyl.,C[NH+]1CCN(C(=O)CCn2c(C(F)C(=O)[OH])cc3cccnc32)CC1 -DelComponent,Remove a OC(C[NH2+]Cc1ccccc1OC(F)F)c1ccccc1 from the molecule halo.,OC(C[NH2+]Cc1ccccc1OCF)c1ccccc1 +SubComponent,Modify the molecule C[NH+]1CCN(C(=O)CCn2c(C(F)F)cc3cccnc32)CC1 by substituting a halo with a carboxyl.,C[NH+]1CCN(C(=O)CCn2c(C(F)C(=O)[OH])cc3cccnc32)CC1 +DelComponent,Remove a halo from the molecule OC(C[NH2+]Cc1ccccc1OC(F)F)c1ccccc1.,OC(C[NH2+]Cc1ccccc1OCF)c1ccccc1 LogP,Modify the molecule CCN(CC)C(=O)C1Sc2nnc(C)n2NC1c1ccc(Cl)cc1 to have a lower LogP value.,CCN(CC)C(=O)C1Sc2nnc(C)n2NC1c1ccc(S)cc1 MR,Modify the molecule CCC1OCCCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nccc4cc(OC)ccc34)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F to increase its MR value.,CCC1OCCCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nccc4cc(OC)ccc34)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)S QED,Modify the molecule OCCSC1=C(SCCO)SC(=C2SC(SCCCI)=C(SCCCI)S2)S1 to have a higher QED value.,N#CCCCSC1=C(SCCCI)SC(=C2SC(SCCO)=C(SCCO)S2)S1 @@ -12424,7 +12424,7 @@ BondNum,"Please generate a molecule with 12 single bonds, 2 double bonds, 6 rota FunctionalGroup,"The molecule is composed of 1 amide group, 2 halo groups, and 2 sulfide groups.",Cc1cc(Cl)cc2sc(N(CC[NH+]3CCOCC3)C(=O)c3sc4ccccc4c3Cl)nc12 AddComponent,Add a amine to the molecule Cc1ccc(C)c(OCc2nnc(Sc3ccc4nnc(-c5ccsc5)n4n3)o2)c1.,Cc1cc(N)c(C)c(OCc2nnc(Sc3ccc4nnc(-c5ccsc5)n4n3)o2)c1 SubComponent,Substitute a hydroxyl in the molecule [NH3+]CC(O)CCOc1ccc2c(c1)OCO2 with a aldehyde.,CC(=O)C(C[NH3+])CCOc1ccc2c(c1)OCO2 -DelComponent,Remove a CC(C)C[NH+]1CCC(Nc2nc(C(C)C)nc(N(C)C)n2)CC1 from the molecule amine.,CC(C)C[NH+]1CCC(c2nc(C(C)C)nc(N(C)C)n2)CC1 +DelComponent,Remove a amine from the molecule CC(C)C[NH+]1CCC(Nc2nc(C(C)C)nc(N(C)C)n2)CC1.,CC(C)C[NH+]1CCC(c2nc(C(C)C)nc(N(C)C)n2)CC1 LogP,Optimize the molecule CC1CC(O)(C2(C[NH3+])CC3CCC2C3)C[NH+]1C to have a lower LogP value.,CC1CC(O)(C2(C[NH3+])CC3CCC2(O)C3)C[NH+]1C MR,Please optimize the molecule Nc1cc(F)ccc1NC(=O)CCOc1ccccc1Br to have a lower MR value.,O=C(CCOc1ccccc1Br)Nc1ccc(F)cc1 QED,Modify the molecule CCOc1ccc(CNC(=O)Nc2ccccc2Cl)cc1 to have a lower QED value.,CCOc1ccc(CNC(=O)Nc2ccccc2)cc1 @@ -12433,7 +12433,7 @@ BondNum,"There is a molecule consisting of 4 single bonds, 3 double bonds, 3 rot FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amide group, and 1 halo group.",CCCC(C)c1nc(N2CCCN(C(=O)c3ccco3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1 AddComponent,Add a hydroxyl to the molecule COCCNC(=O)c1cnc(-c2noc3cc(N4CCCC4)ccc23)s1.,COC(O)CNC(=O)c1cnc(-c2noc3cc(N4CCCC4)ccc23)s1 SubComponent,Modify the molecule C[NH+](C)C1CCN(c2cccc(-c3c[nH+]c4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)CC1 by substituting a halo with a aldehyde.,CC(=O)c1cccc(C2CCCN2c2ccc3[nH+]cc(-c4cccc(N5CCC([NH+](C)C)CC5)n4)n3n2)c1 -DelComponent,Please remove a Cc1[nH]c(C(=O)[O-])cc1Cl from the molecule halo.,Cc1ccc(C(=O)[O-])[nH]1 +DelComponent,Please remove a halo from the molecule Cc1[nH]c(C(=O)[O-])cc1Cl.,Cc1ccc(C(=O)[O-])[nH]1 LogP,Modify the molecule CN(Cc1ccc(F)cc1)C(=O)CC1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O to have a lower LogP value.,CN(Cc1ccc(NO)cc1)C(=O)CC1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O MR,Please modify the molecule CC1CN(CC(=O)N(C)Cc2ccc(Cl)s2)CC(C)[NH2+]1 to increase its MR value.,CC1CN(CC(=O)N(C)Cc2ccc(S)s2)CC(C)[NH2+]1 QED,Modify the molecule COc1cc(-c2cccc(Cl)c2)c2cc(Br)ccc2n1 to decrease its QED value.,COc1cc(-c2cccc(Cl)c2)c2c(-c3ccccc3)c(Br)ccc2n1 @@ -12460,7 +12460,7 @@ BondNum,"There is a molecule composed of 20 single bonds, 2 double bonds, 1 trip FunctionalGroup,"There is a molecule consisting of 1 amine group, and 1 halo group.",CC1(C2CNc3c(Cl)cccc32)CCCCC1 AddComponent,Add a hydroxyl to the molecule CSCCC(CSC)C([NH3+])CSC.,CSCCC(CSC)C([NH3+])C(O)SC SubComponent,Please substitute a hydroxyl in the molecule COc1ccc(C#N)c(NCc2ccc(O)cc2)c1 with a carboxyl.,COc1ccc(C#N)c(NCc2ccc(C(=O)[OH])cc2)c1 -DelComponent,Modify the molecule amide by removing a Nc1c(NN2CCc3ccc(CNC(=O)c4cc(C(=O)NC5CCc6cc(-c7nc(=O)o[nH]7)ccc65)n5c(O)c[nH+]c5n4)cc3C2)c(=O)c1=O.,Nc1c(NN2CCc3ccc(Cn4c5[nH+]cc(O)n5c(C(=O)NC5CCc6cc(-c7nc(=O)o[nH]7)ccc65)c-4)cc3C2)c(=O)c1=O +DelComponent,Modify the molecule Nc1c(NN2CCc3ccc(CNC(=O)c4cc(C(=O)NC5CCc6cc(-c7nc(=O)o[nH]7)ccc65)n5c(O)c[nH+]c5n4)cc3C2)c(=O)c1=O by removing a amide.,Nc1c(NN2CCc3ccc(Cn4c5[nH+]cc(O)n5c(C(=O)NC5CCc6cc(-c7nc(=O)o[nH]7)ccc65)c-4)cc3C2)c(=O)c1=O LogP,Modify the molecule CCCCC(C1OCCC1c1ccccc1)[Si](C)(C)c1ccccc1 to have a lower LogP value.,CCCCC(C1OCCC1c1ccccc1)[Si](C)(CO)c1ccccc1 MR,Modify the molecule CCOc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1 to decrease its MR value.,CCOS(=O)(=O)N1CC[NH+](Cc2cccc3ccccc23)CC1 QED,Please optimize the molecule COc1ccc(CCC(=O)NC2CCN(C(=O)CCl)CC2)cc1OC to have a lower QED value.,COC(CC(=O)NC1CCN(C(=O)CCl)CC1)OC @@ -12469,7 +12469,7 @@ BondNum,"Please generate a molecule consisting 11 single bonds, and 3 rotatable FunctionalGroup,"Please generate a molecule consisting 1 amine group, and 2 halo groups.",Fc1ccc(Cl)c2c1CC[NH2+]C2C1CCCCN1 AddComponent,Please add a hydroxyl to the molecule Nc1ccc2oc(CN(CC(O)c3cccc(Cl)c3)C(=O)[O-])cc2c1.,Nc1ccc2oc(CN(CC(O)(O)c3cccc(Cl)c3)C(=O)[O-])cc2c1 SubComponent,Please substitute a hydroxyl in the molecule [NH3+]C1CCCCCC1N1CCC(CO)CC1 with a nitrile.,N#CCC1CCN(C2CCCCCC2[NH3+])CC1 -DelComponent,Modify the molecule hydroxyl by removing a CS(=O)(=O)c1cc(C(O)C[NH2+]C2CCCC2)ccc1[O-].,CS(=O)(=O)c1cc(CC[NH2+]C2CCCC2)ccc1[O-] +DelComponent,Modify the molecule CS(=O)(=O)c1cc(C(O)C[NH2+]C2CCCC2)ccc1[O-] by removing a hydroxyl.,CS(=O)(=O)c1cc(CC[NH2+]C2CCCC2)ccc1[O-] LogP,Optimize the molecule CCCc1cc(OCc2c(C)nn(C)c2Cl)c(C(=O)[O-])s1 to have a lower LogP value.,CCCc1cc(OCc2c(C)nn(C)c2O)c(C(=O)[O-])s1 MR,Modify the molecule CC(=O)NCC(O)COC1C2CN(c3c(F)cc(N4CC(CNC(C)=O)OC4=O)cc3F)CC21 to decrease its MR value.,CC(=O)NCCCOC1C2CN(c3c(F)cc(N4CC(CNC(C)=O)OC4=O)cc3F)CC21 QED,Please optimize the molecule CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(OCC)cc1 to have a lower QED value.,CCNC(=O)C(O)Sc1nnc(-c2ccccc2Cl)n1-c1ccc(OCC)cc1 @@ -12477,7 +12477,7 @@ AtomNum,"Please generate a molecule composed of 14 carbon atoms, 1 oxygen atom, BondNum,"There is a molecule consisting of 13 single bonds, 1 double bond, 4 rotatable bonds, and 6 aromatic bonds.",COC(=O)c1ccc(OC2CCOCC2)cc1OC FunctionalGroup,"The molecule has 1 benzene ring group, 1 ketone group, 2 amine groups, 1 halo group, and 1 sulfide group.",CC(C)C(=O)c1sc(Nc2ccccc2F)nc1N AddComponent,Add a benzene ring to the molecule COc1nc2cc(C)c(C)c(-c3nc(=O)o[nH]3)c2nc1OC.,COc1nc2c(-c3nc(=O)o[nH]3)c(C)c(C)cc2nc1OCc1ccccc1 -SubComponent,Modify the molecule halo by substituting a CC[NH2+]Cc1cccc(F)c1N(C)CCC(C)O with a nitrile.,CC[NH2+]Cc1cccc(C#N)c1N(C)CCC(C)O +SubComponent,Modify the molecule CC[NH2+]Cc1cccc(F)c1N(C)CCC(C)O by substituting a halo with a nitrile.,CC[NH2+]Cc1cccc(C#N)c1N(C)CCC(C)O DelComponent,Please remove a benzene ring from the molecule CCN(CC)CC(C)[NH2+]C1CCCCC1c1ccccc1.,CCN(CC)CC(C)[NH2+]C1CCCCC1 LogP,Please optimize the molecule CCC(C)OC(=O)Cn1cnc2sc(C(=O)OCCc3ccccc3)c(C)c2c1=O to have a lower LogP value.,CCC(C)OC(=O)C(O)n1cnc2sc(C(=O)OCCc3ccccc3)c(C)c2c1=O MR,Please modify the molecule COC(OC)C(CNC(=O)C1Cc2cccc(N(C)S(=O)(=O)c3ccco3)c2N1)SCc1ccccc1 to decrease its MR value.,COC(OC)C(CN1Cc2cccc(N(C)S(=O)(=O)c3ccco3)c21)SCc1ccccc1 @@ -12487,7 +12487,7 @@ BondNum,"There is a molecule with 5 single bonds, 1 triple bond, 2 rotatable bon FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 3 amide groups, and 1 sulfoxide group.",Cc1ccc(S(=O)C23CC2C=CCCCCCC(OC(N)=O)C(=O)N2CCCC2(C(N)=O)C(=O)N3)cc1 AddComponent,Modify the molecule O=C(NCc1ccnc(Br)c1)c1cncc2c1cnn2-c1ccc(F)cc1 by adding a hydroxyl.,O=C(NCc1ccnc(Br)c1)c1cncc2c1cnn2-c1ccc(F)cc1O SubComponent,Substitute a halo in the molecule CC[NH2+]C(Cc1cccc(O)c1)c1ccc(Cl)c(Br)c1 with a thiol.,CC[NH2+]C(Cc1cccc(O)c1)c1ccc(S)c(Br)c1 -DelComponent,Please remove a O=COC1CC(F)(F)C1(F)F from the molecule halo.,O=COC1CC(F)C1(F)F +DelComponent,Please remove a halo from the molecule O=COC1CC(F)(F)C1(F)F.,O=COC1CC(F)C1(F)F LogP,Modify the molecule CCC1(CNc2nc(Cl)nc(-n3ccnc3)n2)CC1 to increase its LogP value.,CCC1(Cc2nc(Cl)nc(-n3ccnc3)n2)CC1 MR,Please optimize the molecule CN(Cc1ccc(-c2nnc(-c3nc(N4CC5CCC([NH3+])C5C4)cnc3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o2)cc1)C(=O)OC(C)(C)C to have a lower MR value.,CN(Cc1nnc(-c2nc(N3CC4CCC([NH3+])C4C3)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)o1)C(=O)OC(C)(C)C QED,Modify the molecule O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 to have a higher QED value.,O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 @@ -12504,7 +12504,7 @@ AtomNum,"The molecule has 13 carbon atoms, 3 oxygen atoms, 1 nitrogen atom, 1 su BondNum,"The molecule contains 9 single bonds, 3 rotatable bonds, and 10 aromatic bonds.",CC(C)(C)CC(C)(C)Nc1nc2ccccc2s1 FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 amide group, 2 halo groups, and 1 sulfide group.",Cc1cc(C(=O)Nc2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc2)c2cc(F)ccc2n1 AddComponent,Add a benzene ring to the molecule CN1C(=O)N(CC(=O)N2CCCC(C(=O)NCCNC(=O)OC(C)(C)C)C2)C(=O)C12CCCCC2.,CN1C(=O)N(CC(=O)N2CCCC(C(=O)NCCNC(=O)OC(C)(C)Cc3ccccc3)C2)C(=O)C12CCCCC2 -SubComponent,Substitute a O=C([O-])CCC(NC(=O)c1ccc(NCc2cnc3[nH]c(NC(=O)C(F)(F)F)nc(=O)c3n2)cc1)C(=O)[O-] in the molecule halo with a carboxyl.,O=C([O-])CCC(NC(=O)c1ccc(NCc2cnc3[nH]c(NC(=O)C(F)(F)C(=O)[OH])nc(=O)c3n2)cc1)C(=O)[O-] +SubComponent,Substitute a halo in the molecule with a carboxyl.,O=C([O-])CCC(NC(=O)c1ccc(NCc2cnc3[nH]c(NC(=O)C(F)(F)C(=O)[OH])nc(=O)c3n2)cc1)C(=O)[O-] DelComponent,Modify the molecule NS(=O)(=O)c1ccc(CCNC(=O)c2oc3ccccc3c2CSC2CCCCC2)cc1 by removing a amine.,O=C(NCCc1ccc([SH](=O)=O)cc1)c1oc2ccccc2c1CSC1CCCCC1 LogP,Modify the molecule O=C1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C(c2ccc(F)cc2)c2cc(Br)ccc2N1 to have a higher LogP value.,O=C1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])C(c2ccccc2)(c2ccc(F)cc2)c2cc(Br)ccc2N1 MR,Please modify the molecule C[NH2+]C(c1ccc(Cl)c(C)c1)c1ncc(OC)nc1OC to increase its MR value.,CC(=O)c1ccc(C([NH2+]C)c2ncc(OC)nc2OC)cc1C @@ -12514,7 +12514,7 @@ BondNum,"There is a molecule consisting of 10 single bonds, 3 double bonds, 4 ro FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 sulfide group.",CCCCCN(C)c1nc(-c2ccccc2)c(C[NH2+]C)s1 AddComponent,Modify the molecule O=C([O-])CC(=O)NCc1ccc2ncoc2c1 by adding a hydroxyl.,O=C([O-])CC(=O)NCc1ccc2nc(O)oc2c1 SubComponent,Substitute a halo in the molecule C[NH+]1CCN(N=Cc2ccccc2F)CC1 with a aldehyde.,CC(=O)c1ccccc1C=NN1CC[NH+](C)CC1 -DelComponent,Please remove a CCCNC(C#N)(COCC1CCCC1)c1ccccc1 from the molecule nitrile.,CCCNC(COCC1CCCC1)c1ccccc1 +DelComponent,Please remove a nitrile from the molecule CCCNC(C#N)(COCC1CCCC1)c1ccccc1.,CCCNC(COCC1CCCC1)c1ccccc1 LogP,Modify the molecule COc1ccccc1OCC[NH+](Cc1ccccc1)CC(O)COc1ccc(N)cc1 to have a lower LogP value.,COc1ccccc1OCC[NH+](Cc1ccccc1C(=O)O)CC(O)COc1ccc(N)cc1 MR,Please optimize the molecule Cc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)c1 to have a higher MR value.,Cc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(S)cccc3s2)c1 QED,Modify the molecule CC(C(N)=O)N(C(=O)Cc1cc(F)cc(F)c1)C1C(=O)N(C2CCCCC2)c2cc(Cl)ccc2SC1c1ccccc1 to decrease its QED value.,CC(=O)c1cc(F)cc(CC(=O)N(C(C)C(N)=O)C2C(=O)N(C3CCCCC3)c3cc(Cl)ccc3SC2c2ccccc2)c1 @@ -12558,7 +12558,7 @@ AtomNum,"The molecule consists of 17 carbon atoms, 1 oxygen atom, 3 nitrogen ato BondNum,"Please generate a molecule with 8 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",CC(C[NH3+])N(C)S(=O)(=O)c1cccc(F)c1 FunctionalGroup,"There is a molecule with 1 hydroxyl group, and 1 ester group.",CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OP(=O)([O-])OP(=O)([O-])[O-] AddComponent,Add a amine to the molecule C=CCOc1c(I)cc(C2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I.,C=CCOc1c(I)cc(C2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2cccc(N)c23)cc1I -SubComponent,Please substitute a CCOC(=O)c1c[nH+]c2ccc(F)cc2c1N(C)Cc1nccs1 in the molecule halo with a thiol.,CCOC(=O)c1c[nH+]c2ccc(S)cc2c1N(C)Cc1nccs1 +SubComponent,Please substitute a halo in the molecule CCOC(=O)c1c[nH+]c2ccc(F)cc2c1N(C)Cc1nccs1 with a thiol.,CCOC(=O)c1c[nH+]c2ccc(S)cc2c1N(C)Cc1nccs1 DelComponent,Modify the molecule Cc1ccc(C(N)=S)c(NCC[NH+]2CCOCC2)c1 by removing a benzene ring.,CN(CC[NH+]1CCOCC1)C(N)=S LogP,Optimize the molecule CCOc1cc(C=NNC(=O)c2ccc(N3CCCC3)cc2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1 to have a lower LogP value.,CCOc1cc(C=NNC(=O)c2ccc(N3CCCC3)cc2)c(S)cc1OCC(=O)Nc1ccc(C)cc1 MR,Please modify the molecule Cc1c(C)n(CC(O)CNc2ccccc2Cl)c2ccccc12 to increase its MR value.,CC(=O)C(CNc1ccccc1Cl)Cn1c(C)c(C)c2ccccc21 @@ -12568,7 +12568,7 @@ BondNum,"The molecule has 10 single bonds, 1 double bond, 7 rotatable bonds, and FunctionalGroup,"The molecule consists of 1 amine group, and 1 nitrile group.",Cc1cc(NCCC2CCCC2)c(C#N)c(C)[nH+]1 AddComponent,Please add a thiol to the molecule NC(=[NH2+])SC(CN1CCCC1=O)C[NH+]1CCCCC1.,NC(=[NH2+])SC(CN1CC(S)CC1=O)C[NH+]1CCCCC1 SubComponent,Modify the molecule CS(=O)(=O)N1CCc2cc(NC(=O)Cc3ccc(Cl)cc3)ccc21 by substituting a halo with a aldehyde.,CC(=O)c1ccc(CC(=O)Nc2ccc3c(c2)CCN3S(C)(=O)=O)cc1 -DelComponent,Remove a O=S(=O)(c1ccccc1)N1C(OCc2ccccc2)C2(CC2)C1c1ccccc1 from the molecule benzene ring.,COC1N(S(=O)(=O)c2ccccc2)C(c2ccccc2)C12CC2 +DelComponent,Remove a benzene ring from the molecule O=S(=O)(c1ccccc1)N1C(OCc2ccccc2)C2(CC2)C1c1ccccc1.,COC1N(S(=O)(=O)c2ccccc2)C(c2ccccc2)C12CC2 LogP,Please modify the molecule CC(=O)OCC(CO)CCn1c(=O)nc(Nc2ccc3nc(C)sc3c2)n(Cc2ccc(Cl)cc2)c1=O to increase its LogP value.,CC(=O)OCC(CO)CCn1c(=O)nc(Nc2ccc3nc(C)sc3c2)n(Cc2ccc(Cl)c(-c3ccccc3)c2)c1=O MR,Please optimize the molecule CC(C)[NH2+]CCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21 to have a higher MR value.,CC(C)[NH2+]CCCn1c(Sc2cc(N)c(Cl)cc2Cl)nc2c(N)ncnc21 QED,Please modify the molecule Nc1cc(N2CC3CC4CC3C2C4O)ncn1 to increase its QED value.,OC1C2CC3CN(c4ccncn4)C1C3C2 @@ -12585,8 +12585,8 @@ AtomNum,"The molecule has 29 carbon atoms, 6 oxygen atoms, and 10 nitrogen atoms BondNum,"There is a molecule with 27 single bonds, 1 double bond, 5 rotatable bonds, and 12 aromatic bonds.",C[NH+]1CCC(C(=O)N2CCC(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccccc3)C2)CC1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 ester group, and 1 sulfide group.",CC(=O)Oc1c(-c2ccccc2)sc2ccccc12 AddComponent,Modify the molecule CCN(CC)C(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cc(C(=O)N4CCC(C)CC4)ccc3C)CC2)ccc1Cl by adding a amine.,CCN(CC)C(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cc(C(=O)N4CCC(C)CC4)c(N)cc3C)CC2)ccc1Cl -SubComponent,Modify the molecule hydroxyl by substituting a OCC(Nc1ccccc1F)c1ccc2ccccc2c1 with a nitro.,ONCC(Nc1ccccc1F)c1ccc2ccccc2c1 -DelComponent,Modify the molecule benzene ring by removing a CC1(C)CCCC1c1nc(-c2ccc(N)cc2)no1.,CC1(C)CCCC1c1nc(N)no1 +SubComponent,Modify the molecule OCC(Nc1ccccc1F)c1ccc2ccccc2c1 by substituting a hydroxyl with a nitro.,ONCC(Nc1ccccc1F)c1ccc2ccccc2c1 +DelComponent,Modify the molecule CC1(C)CCCC1c1nc(-c2ccc(N)cc2)no1 by removing a benzene ring.,CC1(C)CCCC1c1nc(N)no1 LogP,Optimize the molecule CC(C)(C)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O to have a lower LogP value.,CC(C)(C)C(=O)OC(O)OC(=O)CCCCCN1C(=O)C=CC1=O MR,Please modify the molecule O=C(CCCOc1ccc(Cl)cc1Cl)NNC=C1CCCCC1 to decrease its MR value.,N#Cc1ccc(OCCCC(=O)NNC=C2CCCCC2)c(Cl)c1 QED,Please modify the molecule O=C([O-])c1ccc(OCC=Cc2ccccc2)c(F)c1Br to increase its QED value.,O=C([O-])c1ccc(OCC=Cc2ccccc2)cc1Br @@ -12603,7 +12603,7 @@ AtomNum,"Please generate a molecule consisting 19 carbon atoms, 3 oxygen atoms, BondNum,"The molecule contains 7 single bonds, 2 double bonds, and 1 rotatable bond.",CC=NNC(=O)S(C)(C)C FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 halo group, and 1 sulfide group.",Clc1cccc(-c2cnc3c(n2)sc2c4ccccc4c4ccccc4c32)c1 AddComponent,Modify the molecule CSC1(C[NH2+]Cc2cnco2)CC1 by adding a hydroxyl.,CSC1(C[NH2+]Cc2cnco2)CC1O -SubComponent,Please substitute a Cc1cc(C(=O)[O-])nc(Oc2ccc(Br)cc2Br)n1 in the molecule halo with a hydroxyl.,Cc1cc(C(=O)[O-])nc(Oc2ccc(O)cc2Br)n1 +SubComponent,Please substitute a halo in the molecule Cc1cc(C(=O)[O-])nc(Oc2ccc(Br)cc2Br)n1 with a hydroxyl.,Cc1cc(C(=O)[O-])nc(Oc2ccc(O)cc2Br)n1 DelComponent,Remove a benzene ring from the molecule COc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)cc1.,CONC(=O)CSc1nccn1-c1cccc(C(=O)NCc2ccccc2)c1 LogP,Please optimize the molecule CC[NH2+]C1CCCS(=O)c2ccc(OC)cc21 to have a lower LogP value.,CC[NH2+]C1c2cc(OC)ccc2S(=O)CCC1O MR,Optimize the molecule N#Cc1ccc(CNC(=O)N2CCC2)cc1 to have a higher MR value.,ONc1ccc(CNC(=O)N2CCC2)cc1 @@ -12622,7 +12622,7 @@ BondNum,"Please generate a molecule composed of 14 single bonds, 1 double bond, FunctionalGroup,"There is a molecule with 1 benzene ring group, 2 amine groups, 1 halo group, and 1 sulfone group.",CCc1cc(F)cc(S(N)(=O)=O)c1N AddComponent,Please add a hydroxyl to the molecule CC(C)CC(C(=O)[O-])N([N+](=O)[O-])[N+](=O)[O-].,CC(CO)CC(C(=O)[O-])N([N+](=O)[O-])[N+](=O)[O-] SubComponent,Please substitute a hydroxyl in the molecule CC[NH+]1CCN(c2ccc(NC(=O)C[NH+]3CCN(c4ccc(O)cc4)CC3)cc2)CC1 with a nitrile.,CC[NH+]1CCN(c2ccc(NC(=O)C[NH+]3CCN(c4ccc(C#N)cc4)CC3)cc2)CC1 -DelComponent,Remove a CC(C)C([NH3+])C(O)c1ccc(C2CCCCC2)cc1 from the molecule hydroxyl.,CC(C)C([NH3+])Cc1ccc(C2CCCCC2)cc1 +DelComponent,Remove a hydroxyl from the molecule CC(C)C([NH3+])C(O)c1ccc(C2CCCCC2)cc1.,CC(C)C([NH3+])Cc1ccc(C2CCCCC2)cc1 LogP,Please optimize the molecule Cc1ccc(C)c(-n2nnnc2SC(C)C(=O)Nc2ccc3c(c2)OCO3)c1 to have a lower LogP value.,Cc1ccc(C)c(-n2nnnc2SC(C)C(=O)Nc2cc3c(cc2C(=O)O)OCO3)c1 MR,Please modify the molecule [C-]#[N+]c1c(C)ncc2c(N=Nc3ccc(O)c(NC(O)CCC)n3)snc12 to decrease its MR value.,[C-]#[N+]c1c(C)ncc2c(N=Nc3ccc(O)c(C(O)CCC)n3)snc12 QED,Please optimize the molecule O=C1Cc2cc(NC(=O)c3cc4nc(N5CCCCC5)sc4s3)ccc2N1 to have a lower QED value.,O=C(Nc1ccc2c(c1)C(c1ccccc1)C(=O)N2)c1cc2nc(N3CCCCC3)sc2s1 @@ -12639,7 +12639,7 @@ AtomNum,"Please generate a molecule composed of 12 carbon atoms, 1 oxygen atom, BondNum,"The molecule is composed of 20 single bonds, 2 double bonds, 12 rotatable bonds, and 6 aromatic bonds.",CS(=O)(=O)OCCCCCCOCC(F)(F)c1cccc(N2OCNO2)c1 FunctionalGroup,"The molecule contains 1 amide group, 2 thioether groups, and 2 sulfide groups.",Cc1ccc2c(c1)sc(=NC(=O)CSCC(=O)N1CCCC(C)C1)n2C AddComponent,Modify the molecule CN1C(=O)C(=Cc2cccc(Cl)c2)SC2CCC(C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC21 by adding a benzene ring.,CN1C(=O)C(=C(c2ccccc2)c2cccc(Cl)c2)SC2CCC(C(=O)N3CC[NH+](Cc4ccccc4)CC3)CC21 -SubComponent,Modify the molecule halo by substituting a CC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1ccc(Cl)cc1Cl with a aldehyde.,CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(CN3CCCC3=O)cc2)c(Cl)c1 +SubComponent,Modify the molecule CC(OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)Nc1ccc(Cl)cc1Cl by substituting a halo with a aldehyde.,CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(CN3CCCC3=O)cc2)c(Cl)c1 DelComponent,Modify the molecule CC(NC(=O)OCc1ccccc1)c1ccc(C(=O)[O-])cc1F by removing a halo.,CC(NC(=O)OCc1ccccc1)c1ccc(C(=O)[O-])cc1 LogP,Modify the molecule CCC(C)C(C)[NH2+]C1CCc2cc(Br)ccc2C1 to increase its LogP value.,CCC(C)C(C)[NH2+]C1CCc2cc(Br)ccc2C1c1ccccc1 MR,Optimize the molecule CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C=Cc2c(Cl)nc3ccccn23)c1 to have a higher MR value.,CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C=Cc2c(C(=O)[OH])nc3ccccn23)c1 @@ -12648,8 +12648,8 @@ AtomNum,"There is a molecule consisting of 29 carbon atoms, 3 oxygen atoms, and BondNum,"Please generate a molecule with 10 single bonds, 4 rotatable bonds, and 6 aromatic bonds.",CC[NH2+]Cc1c(Cl)cccc1OC(C)(C)C FunctionalGroup,"The molecule consists of 1 amine group, 1 halo group, 1 thioether group, and 2 sulfide groups.",CSc1ccc(N)c2c(CBr)csc12 AddComponent,Please add a nitrile to the molecule CCCC1CC(n2c3ccccc3c3ccccc32)c2ccccc2N1.,CCCC1CC(C#N)(n2c3ccccc3c3ccccc32)c2ccccc2N1 -SubComponent,Modify the molecule halo by substituting a CCCCCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C([NH3+])c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)[O-])NC2=O)CC(CO)C(O)C1O with a thiol.,CCCCCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)CC2NC(=O)C([NH3+])c5ccc(O)c(c5)Oc5cc(O)cc(c5)C(NC2=O)C(=O)NC4C(=O)NC2C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(OC5OC(CO)C(O)C(O)C5O)c4-c4cc2ccc4O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)c2ccc(c(S)c2)O3)CC(CO)C(O)C1O -DelComponent,Please remove a CCOc1ccc(S(=O)(=O)NCC(C)(O)C(=O)[O-])c2ccccc12 from the molecule hydroxyl.,CCOc1ccc(S(=O)(=O)NCC(C)C(=O)[O-])c2ccccc12 +SubComponent,Modify the molecule CCCCCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C([NH3+])c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)[O-])NC2=O)CC(CO)C(O)C1O by substituting a halo with a thiol.,CCCCCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)CC2NC(=O)C([NH3+])c5ccc(O)c(c5)Oc5cc(O)cc(c5)C(NC2=O)C(=O)NC4C(=O)NC2C(=O)NC(C(=O)NC(C(=O)[O-])c4cc(O)cc(OC5OC(CO)C(O)C(O)C5O)c4-c4cc2ccc4O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)c2ccc(c(S)c2)O3)CC(CO)C(O)C1O +DelComponent,Please remove a hydroxyl from the molecule CCOc1ccc(S(=O)(=O)NCC(C)(O)C(=O)[O-])c2ccccc12.,CCOc1ccc(S(=O)(=O)NCC(C)C(=O)[O-])c2ccccc12 LogP,Please modify the molecule COC(=O)CCC(=O)c1cc2c(cc1Cl)CCCC2 to decrease its LogP value.,COC(=O)CCC(=O)c1ccc2c(c1)CCCC2 MR,Modify the molecule Cc1c(NC(=O)CCNC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)NC4CCCC4)c3)CC2)cccc1C(=O)Nc1ccccc1F to have a higher MR value.,Cc1c(NC(=O)CCNC(=O)C2CC[NH+](CC(=O)Nc3ccc(C(=O)[OH])c(C(=O)NC4CCCC4)c3)CC2)cccc1C(=O)Nc1ccccc1F QED,Please optimize the molecule Cn1ccc(NC(=O)C[NH+]2CCC3(C=Cc4ccccc43)CC2)n1 to have a lower QED value.,Cn1ccc(NC(=O)C[NH+]2CCC3(C=Cc4cccc(-c5ccccc5)c43)CC2)n1 @@ -12666,7 +12666,7 @@ AtomNum,"The molecule consists of 21 carbon atoms, 5 oxygen atoms, and 3 nitroge BondNum,"There is a molecule consisting of 15 single bonds, 3 rotatable bonds, and 17 aromatic bonds.",Cc1cc(-c2nnc(N)s2)cc2c1OCCN(c1nc(N)nc(C)c1C(C)C)C2 FunctionalGroup,"The molecule is composed of 1 hydroxyl group, 2 thioether groups, and 1 sulfide group.",OC1OCCC1SCC1CCCC2CC3CCCCC3CC12 AddComponent,Please add a amine to the molecule CC(C)(C)CN1CC(C2CC[NH2+]C2)OCC1=O.,CC(C)(C)CN1CC(C2CC[NH2+]C2N)OCC1=O -SubComponent,Please substitute a Cc1nnc(SCc2ccc(Cl)cc2Cl)n1N=Cc1ccccc1OCc1cccc(Cl)c1 in the molecule halo with a aldehyde.,CC(=O)c1ccc(CSc2nnc(C)n2N=Cc2ccccc2OCc2cccc(Cl)c2)c(Cl)c1 +SubComponent,Please substitute a halo in the molecule Cc1nnc(SCc2ccc(Cl)cc2Cl)n1N=Cc1ccccc1OCc1cccc(Cl)c1 with a aldehyde.,CC(=O)c1ccc(CSc2nnc(C)n2N=Cc2ccccc2OCc2cccc(Cl)c2)c(Cl)c1 DelComponent,Remove a amine from the molecule CCNC(Nc1ccc(OC)c(OC)c1)=[NH+]Cc1nc(C(C)(C)C)cs1.,CCNC(Cc1nc(C(C)(C)C)cs1)Nc1ccc(OC)c(OC)c1 LogP,Optimize the molecule Cc1ccc(NCCc2nc3cc(F)ccc3o2)cc1 to have a lower LogP value.,Cc1ccc(NCCc2nc3cc(F)cc(N)c3o2)cc1 MR,Please modify the molecule CCc1c([O-])nc(-c2cc(Cl)c(OC)c(OC)c2)[nH]c1=O to increase its MR value.,CC(=O)c1cc(-c2nc([O-])c(CC)c(=O)[nH]2)cc(OC)c1OC @@ -12685,7 +12685,7 @@ BondNum,"The molecule consists of 10 single bonds, 3 rotatable bonds, and 6 arom FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 nitro group.",COc1cc(C[NH2+]CC2CCC(C)C2)cc([N+](=O)[O-])c1 AddComponent,Add a benzene ring to the molecule NC(=O)C1CCCCN1c1nc(C(F)(F)F)ccc1C[NH3+].,NC(=O)C1CCCCN1c1nc(C(F)(F)F)ccc1C([NH3+])c1ccccc1 SubComponent,Please substitute a hydroxyl in the molecule CC(CCO)[NH2+]C(CN)c1ccccc1Cl with a aldehyde.,CC(=O)CCC(C)[NH2+]C(CN)c1ccccc1Cl -DelComponent,Modify the molecule halo by removing a COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCN(C)C(=O)OC1.,COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCC[NH+]1CCN(C)C(=O)OC1 +DelComponent,Modify the molecule COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCN(C)C(=O)OC1 by removing a halo.,COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCC[NH+]1CCN(C)C(=O)OC1 LogP,Please modify the molecule CC[NH2+]C(C)CC[N+](CC)(CC)CC to decrease its LogP value.,CC[N+](CC)(CC)CCC(C)[NH2+]C(C)N MR,Modify the molecule CCC12C=CC(Br)[NH+]3CCC4(C(=C(C(=O)OC)C1)N(Cl)c1ccc(Cl)cc14)C32 to decrease its MR value.,CCC12C=CC[NH+]3CCC4(C(=C(C(=O)OC)C1)N(Cl)c1ccc(Cl)cc14)C32 QED,Modify the molecule CC(C)C(=O)Nc1nc2c(ncn2C2OC3([SiH2]C3OC(C)(C)C)C(OC(C)(C)C)C2(O)S(=O)(=O)C(F)(F)F)c(=O)n1C1OC(CO)C(O)C1O to decrease its QED value.,CC(C)C(=O)Nc1nc2c(ncn2C2OC3([SiH2]C3OC(C)(C)C)C(OC(C)(C)CO)C2(O)S(=O)(=O)C(F)(F)F)c(=O)n1C1OC(CO)C(O)C1O @@ -12693,8 +12693,8 @@ AtomNum,"There is a molecule consisting of 29 carbon atoms, 2 oxygen atoms, 5 ni BondNum,"Please generate a molecule composed of 11 single bonds, 3 rotatable bonds, and 17 aromatic bonds.",Cc1nc(Nc2cccc3c2CC(O)CC3)oc1-c1ccc(Br)cn1 FunctionalGroup,"Please generate a molecule composed of 1 ketone group, and 1 ester group.",C=C1C(=O)OC2CC3(CO3)C3CCC(=O)C3(C)CC12 AddComponent,Modify the molecule CC(C)(CCCO)C[NH2+]C1CCCCC1 by adding a hydroxyl.,CC(C)(CCCO)C[NH2+]C1(O)CCCCC1 -SubComponent,Modify the molecule halo by substituting a O=C([O-])c1ccc(CNS(=O)(=O)c2ccccc2Cl)o1 with a nitrile.,N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)[O-])o1 -DelComponent,Modify the molecule benzene ring by removing a CN(C)c1ccc(ON=O)cc1.,CN(C)ON=O +SubComponent,Modify the molecule O=C([O-])c1ccc(CNS(=O)(=O)c2ccccc2Cl)o1 by substituting a halo with a nitrile.,N#Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)[O-])o1 +DelComponent,Modify the molecule CN(C)c1ccc(ON=O)cc1 by removing a benzene ring.,CN(C)ON=O LogP,Please optimize the molecule COc1cc(Cl)c(C)cc1Nc1cc(C)nc(N2CCCCC2)n1 to have a lower LogP value.,COc1cc(Cl)c(C)cc1Nc1cc(C)nc(N2CCCC(O)C2)n1 MR,Optimize the molecule O=C(CCc1cc2ccc(F)cc2[nH]c1=O)Nc1cccc(C(F)(F)F)c1 to have a higher MR value.,O=C(CCc1cc2ccc(F)cc2[nH]c1=O)Nc1cccc(C(F)(F)F)c1-c1ccccc1 QED,Please modify the molecule Cc1ccc(NC(=O)CNC(=O)C2CC[NH+](CC(=O)Nc3ccccc3C(=O)N3CCCC(C)C3)CC2)cc1NC(=O)c1ccccc1F to decrease its QED value.,Cc1ccc(NC(=O)CNC(=O)C2(c3ccccc3)CC[NH+](CC(=O)Nc3ccccc3C(=O)N3CCCC(C)C3)CC2)cc1NC(=O)c1ccccc1F @@ -12703,7 +12703,7 @@ BondNum,"Please generate a molecule consisting 11 single bonds, 2 double bonds, FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 2 amide groups, and 2 halo groups.",COCCN1C(=O)c2c([O-])c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC12CCCOC2 AddComponent,Add a hydroxyl to the molecule [NH3+]C(OC(=O)C(F)(F)F)C(Cl)CS(=O)C(F)(F)Cl.,[NH3+]C(OC(=O)C(F)(F)F)C(O)(Cl)CS(=O)C(F)(F)Cl SubComponent,Substitute a halo in the molecule CC(C)CN(C(=O)OC(C)N1C(=O)Cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21)C(C)(C)CC(C)C with a nitrile.,CC(C)CN(C(=O)OC(C)N1C(=O)Cc2cc(CC[NH+]3CCN(c4nsc5ccccc45)CC3)c(C#N)cc21)C(C)(C)CC(C)C -DelComponent,Remove a Cc1cc(C(C)Nc2cccc(-c3ccc(C(=O)N(C)C(C)C(=O)[O-])c(Cl)c3)c2)cc(C)c1Cl from the molecule halo.,Cc1cc(C)cc(C(C)Nc2cccc(-c3ccc(C(=O)N(C)C(C)C(=O)[O-])c(Cl)c3)c2)c1 +DelComponent,Remove a halo from the molecule Cc1cc(C(C)Nc2cccc(-c3ccc(C(=O)N(C)C(C)C(=O)[O-])c(Cl)c3)c2)cc(C)c1Cl.,Cc1cc(C)cc(C(C)Nc2cccc(-c3ccc(C(=O)N(C)C(C)C(=O)[O-])c(Cl)c3)c2)c1 LogP,Optimize the molecule O=C(Cn1cnc2ccccc21)NN=Cc1c(-c2ccccc2)[nH]c2ccccc12 to have a higher LogP value.,O=C(NN=Cc1c(-c2ccccc2)[nH]c2ccccc12)C(c1ccccc1)n1cnc2ccccc21 MR,Please modify the molecule C[NH+]1CCC(CCNC(=O)CC(O)c2ccccc2)CC1 to increase its MR value.,C[NH+]1CCC(CCNC(=O)CC(O)(O)c2ccccc2)CC1 QED,Modify the molecule Fc1ccc(C(SCc2ccccc2)c2ccc(F)cc2)cc1 to have a higher QED value.,Fc1ccc(C(SCc2ccccc2)c2ccccc2)cc1 @@ -12712,7 +12712,7 @@ BondNum,"Please generate a molecule with 12 single bonds, 3 double bonds, 6 rota FunctionalGroup,"There is a molecule with 1 amine group, 1 halo group, 2 thioether groups, 1 sulfide group, and 1 sulfone group.",CSC1CCCC1NS(=O)(=O)c1cnc(Cl)nc1 AddComponent,Add a hydroxyl to the molecule CC[NH2+]C(Cc1cccnc1N)C1CC2CCC1O2.,CC[NH2+]C(C(O)c1cccnc1N)C1CC2CCC1O2 SubComponent,Modify the molecule CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccccc2Cl)c1 by substituting a halo with a nitro.,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccccc2NO)c1 -DelComponent,Please remove a CNc1cc(Cc2nc(-c3ccccc3)cs2)ncn1 from the molecule benzene ring.,CNc1cc(Cc2nccs2)ncn1 +DelComponent,Please remove a benzene ring from the molecule CNc1cc(Cc2nc(-c3ccccc3)cs2)ncn1.,CNc1cc(Cc2nccs2)ncn1 LogP,Optimize the molecule Nc1ccc(O)cc1S(=O)(=O)[O-] to have a higher LogP value.,Nc1ccccc1S(=O)(=O)[O-] MR,Modify the molecule Cc1ccc2c(c1)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)CO2 to increase its MR value.,Cc1ccc2c(c1)N(CCCC(=O)NCc1cccc(C(F)(F)F)c1N)C(=O)CO2 QED,Modify the molecule CC1C[NH+](C)CCCN1S(=O)(=O)CCCl to have a lower QED value.,CCS(=O)(=O)N1CCC[NH+](C)CC1C @@ -12720,7 +12720,7 @@ AtomNum,"There is a molecule composed of 13 carbon atoms, 2 oxygen atoms, 1 nitr BondNum,"The molecule contains 14 single bonds, 4 double bonds, 6 rotatable bonds, and 6 aromatic bonds.",CC=CCOC(=O)CN1C(=O)NC(CC)(c2ccccc2)C1=O FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amide group, 1 amine group, 2 halo groups, and 1 sulfone group.",CC(C)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1 AddComponent,Modify the molecule CC(C)Cc1ccnc2cc(Cl)ccc12 by adding a benzene ring.,CC(Cc1ccccc1)Cc1ccnc2cc(Cl)ccc12 -SubComponent,Modify the molecule halo by substituting a CC12COC(=O)C=C1C(Cl)=CC1C2CCC2(C)C1CCC21CCCO1 with a hydroxyl.,CC12COC(=O)C=C1C(O)=CC1C2CCC2(C)C1CCC21CCCO1 +SubComponent,Modify the molecule CC12COC(=O)C=C1C(Cl)=CC1C2CCC2(C)C1CCC21CCCO1 by substituting a halo with a hydroxyl.,CC12COC(=O)C=C1C(O)=CC1C2CCC2(C)C1CCC21CCCO1 DelComponent,Modify the molecule CCn1nccc1C([NH3+])c1ccc(C)c(C)c1 by removing a benzene ring.,CCC([NH3+])c1ccnn1CC LogP,Optimize the molecule Cc1cc(NC(=O)COC(=O)c2cccn2C)no1 to have a lower LogP value.,Cc1cc(NC(=O)COC(=O)c2ccc(C(=O)O)n2C)no1 MR,Please modify the molecule COCC(C)(CCO)NC(=O)c1ccc2c(c1)CCC2 to increase its MR value.,COCC(C)(CCCl)NC(=O)c1ccc2c(c1)CCC2 @@ -12729,7 +12729,7 @@ AtomNum,"Please generate a molecule consisting 11 carbon atoms, 3 oxygen atoms, BondNum,"The molecule consists of 14 single bonds, 2 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",CCCOC(=O)[NH+]=C(OCC)N1Cc2ccccc2-c2ccccc2C1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 1 amine group.",CC[NH+]1CCN(c2ccc(Nc3nc(-c4ccc5c(c4)NC(=O)CO5)cn4ccnc34)cc2)CC1 AddComponent,Modify the molecule CN1CC[NH+](CCNC(=O)c2c(-c3cc4cc(Cl)ccc4[nH]3)[nH]c3cc(Br)ccc23)C(c2ccccc2)C1 by adding a amine.,CN1CC[NH+](C(N)CNC(=O)c2c(-c3cc4cc(Cl)ccc4[nH]3)[nH]c3cc(Br)ccc23)C(c2ccccc2)C1 -SubComponent,Substitute a C[NH2+]CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)C1 in the molecule halo with a carboxyl.,C[NH2+]CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)[OH])CC2)C1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,C[NH2+]CC1CCCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(=O)[OH])CC2)C1 DelComponent,Please remove a benzene ring from the molecule COc1cc2sc(=NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)n(C)c2cc1OC.,COc1cc2sc(=NC(=O)S(=O)(=O)N3CCc4ccccc43)n(C)c2cc1OC LogP,Modify the molecule N#CC1=COc2cc(C(=O)c3ccco3)ccc2O1 to increase its LogP value.,O=C(c1ccc2c(c1)OC=CO2)c1ccco1 MR,Optimize the molecule CC1=CC=CC=CC=CC=CCC2CC(O)CC(CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CCC(C)C(C(C)C)OC1=O)O2 to have a higher MR value.,CC(=O)C1CC2CC=CC=CC=CC=CC=C(C)C(=O)OC(C(C)C)C(C)CCC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(C1)O2 @@ -12739,7 +12739,7 @@ BondNum,"There is a molecule consisting of 7 single bonds, 1 double bond, 2 rota FunctionalGroup,"There is a molecule composed of 3 benzene ring groups, 4 amide groups, and 2 halo groups.",CCCNC(=O)c1ccc(Cl)c(NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)Nc4cc(F)ccc4C)ccc3C)CC2)c1 AddComponent,Add a hydroxyl to the molecule Cc1csc2nc(C(C)NC(=O)C=CC(=O)Nc3ccccc3)oc(=O)c12.,Cc1csc2nc(C(C)NC(=O)C=CC(=O)Nc3cccc(O)c3)oc(=O)c12 SubComponent,Substitute a halo in the molecule COc1cc2nc(-c3ccc(Cl)cc3)nc(N3CCC(C(N)=O)CC3)c2cc1OC with a carboxyl.,COc1cc2nc(-c3ccc(C(=O)[OH])cc3)nc(N3CCC(C(N)=O)CC3)c2cc1OC -DelComponent,Please remove a C=C1OC(C)(C)C(C)N1c1cnn2c1CN(C(=O)Nc1ccnc(Cl)c1)C(C)C2 from the molecule halo.,C=C1OC(C)(C)C(C)N1c1cnn2c1CN(C(=O)Nc1ccncc1)C(C)C2 +DelComponent,Please remove a halo from the molecule C=C1OC(C)(C)C(C)N1c1cnn2c1CN(C(=O)Nc1ccnc(Cl)c1)C(C)C2.,C=C1OC(C)(C)C(C)N1c1cnn2c1CN(C(=O)Nc1ccncc1)C(C)C2 LogP,Modify the molecule N#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1cc(Cl)ccc1Cl to increase its LogP value.,N#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1cc(Cl)cc(-c2ccccc2)c1Cl MR,Modify the molecule CCc1nc(Cl)c(C#N)c2c1CCCC2 to increase its MR value.,CCc1nc(Cl)c(Br)c2c1CCCC2 QED,Optimize the molecule FC(F)(CNCCCc1ccccc1)c1ccccc1 to have a lower QED value.,FC(F)(CCCCc1ccccc1)c1ccccc1 @@ -12747,7 +12747,7 @@ AtomNum,"Please generate a molecule composed of 10 carbon atoms, 1 oxygen atom, BondNum,"The molecule consists of 12 single bonds, 3 double bonds, 8 rotatable bonds, and 12 aromatic bonds.",COc1ccc(OCC(O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cc1 FunctionalGroup,"The molecule has 1 benzene ring group, and 1 halo group.",CC1(C)C(C(=O)[O-])C1c1ccc(F)cc1 AddComponent,Please add a hydroxyl to the molecule Cc1ncsc1C(=O)Nc1ccccc1S(=O)(=O)F.,Cc1ncsc1C(=O)Nc1cc(O)ccc1S(=O)(=O)F -SubComponent,Please substitute a CCC(c1ccc(F)cc1F)[NH+]1CCN(C(=O)c2coc(C[NH3+])c2)CC1 in the molecule halo with a thiol.,CCC(c1ccc(S)cc1F)[NH+]1CCN(C(=O)c2coc(C[NH3+])c2)CC1 +SubComponent,Please substitute a halo in the molecule CCC(c1ccc(F)cc1F)[NH+]1CCN(C(=O)c2coc(C[NH3+])c2)CC1 with a thiol.,CCC(c1ccc(S)cc1F)[NH+]1CCN(C(=O)c2coc(C[NH3+])c2)CC1 DelComponent,Remove a halo from the molecule O=C1C(=Cc2ccc(Sc3ccc(Cl)cc3)cc2)SC(=[NH+]c2ccccc2)N1CCc1c[nH]c2ccccc12.,O=C1C(=Cc2ccc(Sc3ccccc3)cc2)SC(=[NH+]c2ccccc2)N1CCc1c[nH]c2ccccc12 LogP,Optimize the molecule COc1ccc(CNc2c(-c3cc(Cl)cc(Cl)c3O)nc3ccccn23)cc1 to have a lower LogP value.,COc1ccc(CNc2c(-c3cc(C#N)cc(Cl)c3O)nc3ccccn23)cc1 MR,Optimize the molecule O=P(c1ccccc1)(c1ccccc1)c1ccc(C=C(c2ccccc2)c2cccc3ccccc23)cc1 to have a higher MR value.,O=P(c1ccccc1)(c1ccc(C=C(c2ccccc2)c2cccc3ccccc23)cc1)c1ccccc1-c1ccccc1 @@ -12756,7 +12756,7 @@ AtomNum,"Please generate a molecule consisting 19 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule with 19 single bonds, 2 double bonds, 5 rotatable bonds, and 11 aromatic bonds.",NC(=O)Cc1nnc2n1CCN(C1CCC(C[NH3+])(c3cccc(Cl)c3)CC1)C2=O FunctionalGroup,"Please generate a molecule consisting 3 benzene ring groups, 3 amide groups, and 3 halo groups.",O=C(NCC(c1ccccc1)c1ccccc1)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Br)ccc21 AddComponent,Add a benzene ring to the molecule CC1CCCN1C(=O)N(C)c1ccc(COc2cc(F)cc(N3CCNC(=O)C3C)c2)cc1.,CC1C(=O)NCCN1c1cc(F)cc(OCc2ccc(N(C)C(=O)N3CCCC3(C)c3ccccc3)cc2)c1 -SubComponent,Modify the molecule halo by substituting a CCN(C(=O)c1cc(Br)cc(Br)c1)c1ccncc1 with a thiol.,CCN(C(=O)c1cc(S)cc(Br)c1)c1ccncc1 +SubComponent,Modify the molecule CCN(C(=O)c1cc(Br)cc(Br)c1)c1ccncc1 by substituting a halo with a thiol.,CCN(C(=O)c1cc(S)cc(Br)c1)c1ccncc1 DelComponent,Remove a benzene ring from the molecule O=C(CSc1ccccc1Cl)NC1CCN(C(=O)c2ccco2)CC1.,O=C(CSCl)NC1CCN(C(=O)c2ccco2)CC1 LogP,Optimize the molecule CCNC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3)s2)C(C(=O)NO)C1 to have a higher LogP value.,CCNC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccccc3)s2)C(C(=O)NC#N)C1 MR,Please modify the molecule COCCCC(NC(=O)c1sc(C)nc1C)C(=O)[O-] to increase its MR value.,COCCCC(NC(=O)c1sc(C)nc1Cc1ccccc1)C(=O)[O-] @@ -12765,8 +12765,8 @@ AtomNum,The molecule is composed of 16 carbon atoms.,C=C(C)C(C(C(=C)C)C(C)(C)C)C BondNum,"There is a molecule consisting of 15 single bonds, 1 double bond, 5 rotatable bonds, and 6 aromatic bonds.",C[NH+](C)CC1CCN(C(=O)COc2ccc(N)cc2)CC1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amide group, and 2 nitrile groups.",N#CCc1ccc(NC(=O)c2ccc(C#N)cn2)cc1 AddComponent,Modify the molecule O=C(NCCc1nc(-c2ccccn2)no1)c1c[nH+]c2ccccn12 by adding a amine.,Nc1ccn2c(C(=O)NCCc3nc(-c4ccccn4)no3)c[nH+]c2c1 -SubComponent,Modify the molecule halo by substituting a CC(=O)C(F)=C(C)c1ccc2ccccc2c1 with a hydroxyl.,CC(=O)C(O)=C(C)c1ccc2ccccc2c1 -DelComponent,Modify the molecule hydroxyl by removing a C[NH2+]C(C)c1cc(Cl)cc(C)c1O.,C[NH2+]C(C)c1cc(C)cc(Cl)c1 +SubComponent,Modify the molecule CC(=O)C(F)=C(C)c1ccc2ccccc2c1 by substituting a halo with a hydroxyl.,CC(=O)C(O)=C(C)c1ccc2ccccc2c1 +DelComponent,Modify the molecule C[NH2+]C(C)c1cc(Cl)cc(C)c1O by removing a hydroxyl.,C[NH2+]C(C)c1cc(C)cc(Cl)c1 LogP,Please optimize the molecule CN([Si](C)(C)C)[Te](F)(F)(F)(F)F to have a lower LogP value.,CN([Si](C)(C)C)[Te](F)(F)(F)(F)NO MR,Please modify the molecule COc1ccc(C(F)(F)F)cc1NC(=O)C(Cc1ccccc1)(C(F)(F)F)C(F)(F)F to increase its MR value.,COc1ccc(C(F)(F)F)cc1NC(=O)C(C(c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F QED,Please modify the molecule CO[Si](C)(CCCSCC(C)C(N)=O)OC to decrease its QED value.,CCSCCC[Si](C)(OC)OC @@ -12774,8 +12774,8 @@ AtomNum,"Please generate a molecule with 19 carbon atoms, 5 oxygen atoms, and 5 BondNum,"There is a molecule with 9 single bonds, 1 double bond, 5 rotatable bonds, and 12 aromatic bonds.",CCc1cc(C(=O)NCc2ccc(F)cc2)cc(NC)n1 FunctionalGroup,The molecule consists of and 3 hydroxyl groups.,CC1CCN(C(=O)OCCCC2OC(C)C(O)C(O)C2O)CC1 AddComponent,Please add a benzene ring to the molecule CC(C)(C)c1cc(C(c2ccccn2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.,CC(C)(C)c1cc(C(c2ccccn2)c2cc(C(C)(C)C)cc(C(C)(C)Cc3ccccc3)c2O)c(O)c(C(C)(C)C)c1 -SubComponent,Modify the molecule nitrile by substituting a CC1CCC(C(C)C)C(OC(=O)[N-]C(=O)c2ccc(CC#N)cc2)C1 with a hydroxyl.,CC1CCC(C(C)C)C(OC(=O)[N-]C(=O)c2ccc(CO)cc2)C1 -DelComponent,Remove a N#Cc1cncc(N2CC3(CCOCC3)C2c2ccccc2)n1 from the molecule nitrile.,c1ccc(C2N(c3cnccn3)CC23CCOCC3)cc1 +SubComponent,Modify the molecule CC1CCC(C(C)C)C(OC(=O)[N-]C(=O)c2ccc(CC#N)cc2)C1 by substituting a nitrile with a hydroxyl.,CC1CCC(C(C)C)C(OC(=O)[N-]C(=O)c2ccc(CO)cc2)C1 +DelComponent,Remove a nitrile from the molecule N#Cc1cncc(N2CC3(CCOCC3)C2c2ccccc2)n1.,c1ccc(C2N(c3cnccn3)CC23CCOCC3)cc1 LogP,Optimize the molecule NC(=[NH+]C(=O)CSC1=NC[NH+](Cc2cccnc2)CN1)c1ccc(Cl)cc1 to have a higher LogP value.,NC(=[NH+]C(=O)CSC1=NC[NH+](Cc2cncc(-c3ccccc3)c2)CN1)c1ccc(Cl)cc1 MR,Modify the molecule C[NH+]=C(NCCC(C)C)NCC(c1ccc(C)o1)[NH+]1CCCC1 to have a higher MR value.,C[NH+]=C(NCCC(C)C)NCC(c1ccc(C)o1)[NH+]1CCC(C(=O)O)C1 QED,Please optimize the molecule C[NH+](CS)CCc1ccc2nc[nH]c2c1 to have a lower QED value.,C[NH+](CS)CCc1cc(O)c2nc[nH]c2c1 @@ -12793,7 +12793,7 @@ BondNum,"Please generate a molecule composed of 12 single bonds, 6 rotatable bon FunctionalGroup,Please generate a molecule with and 1 amide group.,CCCCN(C)C(=O)COCC[NH2+]C AddComponent,Modify the molecule CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C by adding a benzene ring.,CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCC(CCCCCCCCCCCCC(C)C)c1ccccc1 SubComponent,Substitute a halo in the molecule CON(C)C(=O)CC(COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1ccccc1Cl with a thiol.,CON(C)C(=O)CC(COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1ccccc1S -DelComponent,Please remove a N#Cc1cccc(-n2cc[nH+]c2CC(O)C(=O)[O-])c1 from the molecule benzene ring.,N#Cn1cc[nH+]c1CC(O)C(=O)[O-] +DelComponent,Please remove a benzene ring from the molecule N#Cc1cccc(-n2cc[nH+]c2CC(O)C(=O)[O-])c1.,N#Cn1cc[nH+]c1CC(O)C(=O)[O-] LogP,Please modify the molecule CC(Cc1ccc(Cl)cc1)NC(=O)c1cnccc1Cl to increase its LogP value.,CC(Cc1ccc(Cl)cc1)NC(=O)c1cncc(-c2ccccc2)c1Cl MR,Please optimize the molecule COc1cccc(C2=C(O)C(=O)N(c3cccc(Cl)c3)C2c2ccc([N+](=O)[O-])s2)c1 to have a higher MR value.,CC(=O)c1cccc(N2C(=O)C(O)=C(c3cccc(OC)c3)C2c2ccc([N+](=O)[O-])s2)c1 QED,Modify the molecule CC(C)NC(=O)C(=O)NN=Cc1ccc(OCC(=O)Nc2ccccc2Cl)c(Cl)c1 to decrease its QED value.,CC(C)NC(=O)C(=O)NN=Cc1ccc(OCC(=O)Nc2ccc(O)cc2Cl)c(Cl)c1 @@ -12801,7 +12801,7 @@ AtomNum,"The molecule consists of 15 carbon atoms, 2 oxygen atoms, 2 nitrogen at BondNum,"The molecule consists of 18 single bonds, 2 double bonds, 10 rotatable bonds, and 18 aromatic bonds.",COc1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCC(=O)[O-] FunctionalGroup,The molecule has and 2 amide groups.,NC(=O)COCCNC(=O)C([NH3+])CC(=O)[O-] AddComponent,Modify the molecule COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(-c2ccc(O)cc2)cc1 by adding a benzene ring.,COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc1ccc(-c2ccc(O)c(-c3ccccc3)c2)cc1 -SubComponent,Modify the molecule halo by substituting a C[NH+](CCCC[NH3+])CCc1cccc(Br)c1 with a nitro.,C[NH+](CCCC[NH3+])CCc1cccc(NO)c1 +SubComponent,Modify the molecule C[NH+](CCCC[NH3+])CCc1cccc(Br)c1 by substituting a halo with a nitro.,C[NH+](CCCC[NH3+])CCc1cccc(NO)c1 DelComponent,Remove a benzene ring from the molecule CC(C)(c1ccccc1)c1ccc(OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1.,CC(C)(OCC(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1 LogP,Please modify the molecule Nc1ccc(Sc2nc(-c3ccccc3)cs2)c(Cl)c1 to decrease its LogP value.,Nc1ccc(Sc2nc(-c3ccccc3)cs2)cc1 MR,Please optimize the molecule Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccc4[nH]cnc4n2)C2CCN3C2)ccn1 to have a higher MR value.,Cc1cc(-c2cc(C(=O)O)c3c(n2)N(C(=O)Nc2ccc4[nH]cnc4n2)C2CCN3C2)ccn1 @@ -12810,7 +12810,7 @@ AtomNum,"The molecule is composed of 11 carbon atoms, 5 oxygen atoms, 3 nitrogen BondNum,"There is a molecule with 13 single bonds, 1 double bond, 7 rotatable bonds, and 6 aromatic bonds.",CC(C)COCC=CCOc1ccc2c(c1)OCO2 FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 2 amide groups, and 1 halo group.",O=C(C[NH+]1CCN(C(=O)Cc2coc(-c3ccccc3)n2)CC1)Nc1ccc(F)cc1 AddComponent,Modify the molecule CCc1cc(F)cc(CC2CCC[NH2+]2)c1 by adding a hydroxyl.,CCc1cc(F)cc(CC2CCC(O)[NH2+]2)c1 -SubComponent,Modify the molecule halo by substituting a COc1ccc(NC(=O)CCNc2ccc(F)c(Cl)c2)c(OC)c1 with a carboxyl.,COc1ccc(NC(=O)CCNc2ccc(C(=O)[OH])c(Cl)c2)c(OC)c1 +SubComponent,Modify the molecule COc1ccc(NC(=O)CCNc2ccc(F)c(Cl)c2)c(OC)c1 by substituting a halo with a carboxyl.,COc1ccc(NC(=O)CCNc2ccc(C(=O)[OH])c(Cl)c2)c(OC)c1 DelComponent,Remove a halo from the molecule OC(c1ccc(I)c(Cl)c1)c1cnnn1-c1ccccc1.,OC(c1cccc(Cl)c1)c1cnnn1-c1ccccc1 LogP,Modify the molecule CCOC(=O)CCc1ccc(N(c2ccccc2)c2c3ccccc3c(C(c3ccccc3)c3ccc(CCC(O)OCC)cc3)c3ccccc23)cc1 to have a higher LogP value.,CCOC(=O)CCc1ccc(N(c2ccccc2)c2c3ccccc3c(C(c3ccccc3)c3ccc(CCC(C#N)OCC)cc3)c3ccccc23)cc1 MR,Modify the molecule c1ccc(OCCCSCc2nc(-c3ccccc3)no2)cc1 to decrease its MR value.,OCCCSCc1nc(-c2ccccc2)no1 @@ -12819,8 +12819,8 @@ AtomNum,"Please generate a molecule with 38 carbon atoms, 5 oxygen atoms, and 6 BondNum,"The molecule consists of 20 single bonds, 4 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(C)cc1 FunctionalGroup,The molecule has and 1 amide group.,NC(=O)COCCC1CCC1 AddComponent,Please add a hydroxyl to the molecule C[NH2+]Cc1ncc(-c2sccc2C)s1.,C[NH2+]Cc1ncc(-c2sc(O)cc2C)s1 -SubComponent,Modify the molecule nitrile by substituting a CN(Cc1cc(F)ccc1F)c1ccccc1C#N with a carboxyl.,CN(Cc1cc(F)ccc1F)c1ccccc1C(=O)[OH] -DelComponent,Modify the molecule benzene ring by removing a c1ccc(C(=C(c2ccccc2)c2ccc(Cn3cc(C[NH+](Cc4ccccn4)Cc4ccccn4)nn3)cc2)c2ccc(Cn3cc(C[NH+](Cc4ccccn4)Cc4ccccn4)nn3)cc2)cc1.,C(=C(c1ccccc1)c1ccc(Cn2cc(C[NH+](Cc3ccccn3)Cc3ccccn3)nn2)cc1)c1ccc(Cn2cc(C[NH+](Cc3ccccn3)Cc3ccccn3)nn2)cc1 +SubComponent,Modify the molecule CN(Cc1cc(F)ccc1F)c1ccccc1C#N by substituting a nitrile with a carboxyl.,CN(Cc1cc(F)ccc1F)c1ccccc1C(=O)[OH] +DelComponent,Modify the molecule c1ccc(C(=C(c2ccccc2)c2ccc(Cn3cc(C[NH+](Cc4ccccn4)Cc4ccccn4)nn3)cc2)c2ccc(Cn3cc(C[NH+](Cc4ccccn4)Cc4ccccn4)nn3)cc2)cc1 by removing a benzene ring.,C(=C(c1ccccc1)c1ccc(Cn2cc(C[NH+](Cc3ccccn3)Cc3ccccn3)nn2)cc1)c1ccc(Cn2cc(C[NH+](Cc3ccccn3)Cc3ccccn3)nn2)cc1 LogP,Please modify the molecule CCCCCCCCCCCCCCCC(Br)C(Br)CCCCCCCC to decrease its LogP value.,CCCCCCCCCCCCCCCC(NO)C(Br)CCCCCCCC MR,Optimize the molecule CC(C)N=C(N[NH3+])Nc1ccc(C(F)(F)F)nc1 to have a lower MR value.,CC(C)N=C([NH3+])Nc1ccc(C(F)(F)F)nc1 QED,Modify the molecule COC(=O)CC(C(=O)c1cc(C)on1)(c1ccc(N)cc1)c1ccc[nH]1 to decrease its QED value.,COC(=O)CC(C(=O)c1cc(C)on1)(c1ccc(N)c(-c2ccccc2)c1)c1ccc[nH]1 @@ -12829,7 +12829,7 @@ BondNum,"The molecule contains 13 single bonds, 3 double bonds, 5 rotatable bond FunctionalGroup,"There is a molecule composed of 2 amine groups, 1 thioether group, and 1 sulfide group.",COCCC1CSC(NC2CCCCCCC2)=[NH+]1 AddComponent,Modify the molecule COc1ccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1Br by adding a nitrile.,COc1ccc(C(=O)OC(C)C(=O)Nc2ccc3c(c2C#N)OCCO3)cc1Br SubComponent,Please substitute a hydroxyl in the molecule Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NCC(O)CO)cc1 with a nitro.,Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(S(=O)(=O)NCC(CO)NO)cc1 -DelComponent,Modify the molecule halo by removing a Clc1ccc(N2CC[NH+](Cc3cccc(Br)c3)CC2)cc1.,Brc1cccc(C[NH+]2CCN(c3ccccc3)CC2)c1 +DelComponent,Modify the molecule Clc1ccc(N2CC[NH+](Cc3cccc(Br)c3)CC2)cc1 by removing a halo.,Brc1cccc(C[NH+]2CCN(c3ccccc3)CC2)c1 LogP,Please optimize the molecule O=C(NCc1cc(F)ccc1F)NC(CCO)C(=O)[O-] to have a lower LogP value.,NC(NC(=O)NC(CCO)C(=O)[O-])c1cc(F)ccc1F MR,Modify the molecule Clc1c(N=C2N[NH2+]C(C3CCCn4cc(-c5ccccc5)[nH+]c43)S2)ccc2[nH]ncc12 to have a higher MR value.,Clc1c(N=C2N[NH2+]C(C3CCCn4c3[nH+]c(-c3ccccc3)c4-c3ccccc3)S2)ccc2[nH]ncc12 QED,Modify the molecule C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)COC to have a lower QED value.,C=CCN(CC(=O)N(CF)Cc1ccco1)C(=O)COC @@ -12837,8 +12837,8 @@ AtomNum,"Please generate a molecule consisting 20 carbon atoms, 3 oxygen atoms, BondNum,"There is a molecule composed of 12 single bonds, 2 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",CC(C(=O)Nc1c(Cl)cccc1Cl)N1CCCC1=O FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amide group, and 1 sulfide group.",COc1cccc(C(=O)Nc2nnc(CC[NH+]3CCOCC3)s2)c1 AddComponent,Modify the molecule CCCCOCCCNc1ncccc1C(=O)[O-] by adding a benzene ring.,O=C([O-])c1cccnc1NCCCOCCCCc1ccccc1 -SubComponent,Substitute a Cc1ccc(NC(=O)C(NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)N4CCCC(C)C4)cc3C)CC2)C(C)C)cc1NC(=O)c1ccccc1Cl in the molecule halo with a carboxyl.,Cc1ccc(NC(=O)C(NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)N4CCCC(C)C4)cc3C)CC2)C(C)C)cc1NC(=O)c1ccccc1C(=O)[OH] -DelComponent,Modify the molecule amine by removing a COCCN1CC(C(CCN2CCOc3cc(N)c(C)cc32)OC)Oc2cc(N)c(C)cc21.,COCCN1CC(C(CCN2CCOc3ccc(C)cc32)OC)Oc2cc(N)c(C)cc21 +SubComponent,Substitute a halo in the molecule with a carboxyl.,Cc1ccc(NC(=O)C(NC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)N4CCCC(C)C4)cc3C)CC2)C(C)C)cc1NC(=O)c1ccccc1C(=O)[OH] +DelComponent,Modify the molecule COCCN1CC(C(CCN2CCOc3cc(N)c(C)cc32)OC)Oc2cc(N)c(C)cc21 by removing a amine.,COCCN1CC(C(CCN2CCOc3ccc(C)cc32)OC)Oc2cc(N)c(C)cc21 LogP,Modify the molecule ClCC[NH+](Cc1ccccc1)CC1CCOC1 to have a lower LogP value.,CC[NH+](Cc1ccccc1)CC1CCOC1 MR,Optimize the molecule Nc1cc(-c2ccc(Cl)cc2Cl)cc(=O)[nH]1 to have a lower MR value.,Nc1cc(-c2ccc(Cl)cc2)cc(=O)[nH]1 QED,Modify the molecule CC1CC(C(=O)[O-])CCN1C(=O)CSc1ccc(Cl)cc1 to have a lower QED value.,CC1CC(C(=O)[O-])CCN1C(=O)CSc1ccccc1 @@ -12855,7 +12855,7 @@ AtomNum,"There is a molecule with 22 carbon atoms, 3 oxygen atoms, and 3 nitroge BondNum,"There is a molecule consisting of 28 single bonds, 5 double bonds, 11 rotatable bonds, and 24 aromatic bonds.",Cc1ccc(NC(=O)c2ccc(C)c(NC(=O)C(C)NC(=O)C3CC[NH+](CC(=O)Nc4cccc(C(=O)Nc5ccc(F)cc5)c4C)CC3)c2)cc1F FunctionalGroup,"The molecule contains 1 hydroxyl group, and 1 amide group.",CCC1C[NH+](CC(=O)NC(C)COC)CCC1=NO AddComponent,Modify the molecule CCc1cn2c3c(cc(C(=O)OC)cc13)N(C)S(=O)(=O)C2C by adding a thiol.,CCc1c(S)n2c3c(cc(C(=O)OC)cc13)N(C)S(=O)(=O)C2C -SubComponent,Please substitute a O=C([O-])C1CN(c2cc[nH+]c(C(F)(F)F)c2)CC1C(F)(F)F in the molecule halo with a nitro.,ONC(F)(F)c1cc(N2CC(C(=O)[O-])C(C(F)(F)F)C2)cc[nH+]1 +SubComponent,Please substitute a halo in the molecule O=C([O-])C1CN(c2cc[nH+]c(C(F)(F)F)c2)CC1C(F)(F)F with a nitro.,ONC(F)(F)c1cc(N2CC(C(=O)[O-])C(C(F)(F)F)C2)cc[nH+]1 DelComponent,Remove a amide from the molecule CC1(C)OCC([NH2+]CCNC(=O)C2CC2)CO1.,CCCC[NH2+]C1COC(C)(C)OC1 LogP,Please optimize the molecule CC[NH2+]C(Cc1ncc(Br)cc1[N+](=O)[O-])C(C)(C)C to have a lower LogP value.,CC[NH2+]C(Cc1(O[O-])ncc(Br)c-1)C(C)(C)C MR,Please modify the molecule Cc1cc(F)cc(-c2nnc3n2CC(C[NH3+])CC3)c1 to increase its MR value.,Cc1cc(C#N)cc(-c2nnc3n2CC(C[NH3+])CC3)c1 @@ -12873,7 +12873,7 @@ AtomNum,"There is a molecule composed of 21 carbon atoms, 2 oxygen atoms, 5 nitr BondNum,"The molecule has 18 single bonds, 1 double bond, 4 rotatable bonds, and 17 aromatic bonds.",Cc1ccc(-n2nccn2)c(C(=O)N2CCCC2C2CC(c3cccc(Cl)c3C)NN2)c1 FunctionalGroup,Please generate a molecule composed of and 1 benzene ring group.,CCC(=C(C)C)c1ccc(C)cc1 AddComponent,Please add a benzene ring to the molecule CN(CC1CC1)C(=O)C1(C[NH3+])CC1.,CN(CC1(c2ccccc2)CC1)C(=O)C1(C[NH3+])CC1 -SubComponent,Please substitute a CC(C)(C(N)=O)C(O)c1cccc(OCc2ccccc2)c1 in the molecule hydroxyl with a thiol.,CC(C)(C(N)=O)C(S)c1cccc(OCc2ccccc2)c1 +SubComponent,Please substitute a hydroxyl in the molecule CC(C)(C(N)=O)C(O)c1cccc(OCc2ccccc2)c1 with a thiol.,CC(C)(C(N)=O)C(S)c1cccc(OCc2ccccc2)c1 DelComponent,Please remove a halo from the molecule CCn1c(SCC(=O)c2cc(OC)c(OC)c(OC)c2)nnc1-c1ccc(Cl)cc1.,CCn1c(SCC(=O)c2cc(OC)c(OC)c(OC)c2)nnc1-c1ccccc1 LogP,Optimize the molecule Cc1ccc(OCC2=CCC(C)OC2)c(F)c1F to have a lower LogP value.,Cc1ccc(OCC2=CCC(C)OC2)c(C#N)c1F MR,Please optimize the molecule CCSc1ccccc1C(=O)NCC1CCN(C(=O)c2ccncc2)CC1 to have a lower MR value.,CCSC(=O)NCC1CCN(C(=O)c2ccncc2)CC1 @@ -12891,7 +12891,7 @@ AtomNum,"The molecule has 9 carbon atoms, 2 oxygen atoms, and 1 sulfur atom.",CC BondNum,"There is a molecule composed of 25 single bonds, 5 double bonds, 10 rotatable bonds, and 18 aromatic bonds.",Cc1cccc(C(=O)Nc2ccc(F)c(NC(=O)C(C)NC(=O)C3CC[NH+](CC(=O)Nc4ccc(Cl)c(C(N)=O)c4)CC3)c2)c1 FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 2 amide groups, and 1 halo group.",CCN1CC[NH+](C2=C(c3ccc(F)cc3)C(=O)N(Cc3ccccc3OC)C2=O)CC1 AddComponent,Please add a benzene ring to the molecule CCC(CC)C(Oc1ccc(F)cc1)C(C)OC(=O)C(NC(=O)OC(C)(C)C)C(C)C.,CCC(CC)C(Oc1ccc(F)cc1)C(C)OC(=O)C(NC(=O)OC(C)(C)Cc1ccccc1)C(C)C -SubComponent,Substitute a O=C([O-])Cn1nc(Cl)cc1Cl in the molecule halo with a nitro.,ONc1cc(Cl)n(CC(=O)[O-])n1 +SubComponent,Substitute a halo in the molecule with a nitro.,ONc1cc(Cl)n(CC(=O)[O-])n1 DelComponent,Please remove a amide from the molecule CN(Cc1ccccc1)C(=O)C[NH+](CC(=O)[O-])C(C)(C)C.,CC(c1ccccc1)[NH+](CC(=O)[O-])C(C)(C)C LogP,Please optimize the molecule Cc1c(C(=O)Nc2nc3ccccc3[nH]2)sc2ccc(F)cc12 to have a lower LogP value.,Cc1c(C(=O)Nc2nc3cccc(O)c3[nH]2)sc2ccc(F)cc12 MR,Modify the molecule COc1ccc(C(=O)CSCC(=O)OC(C)(C)C)cc1 to have a lower MR value.,COC(=O)CSCC(=O)OC(C)(C)C @@ -12901,7 +12901,7 @@ BondNum,"There is a molecule with 16 single bonds, 2 double bonds, and 5 rotatab FunctionalGroup,The molecule contains and 1 benzene ring group.,CCC[NH+]1CCc2c(c(-c3ccccc3OC)nc3ccc4ccccc4c23)C1 AddComponent,Add a hydroxyl to the molecule CN(Cc1ccccc1)S(=O)(=O)N1CC[NH+](Cc2csc(-c3ccsc3)n2)CC1.,CN(Cc1ccccc1)S(=O)(=O)N1CC[NH+](Cc2csc(-c3ccsc3)n2)CC1O SubComponent,Substitute a halo in the molecule COc1cc(Br)cc2c1OC1(C)CC2NC(=S)N1C1CC1 with a nitrile.,COc1cc(C#N)cc2c1OC1(C)CC2NC(=S)N1C1CC1 -DelComponent,Modify the molecule amine by removing a COc1cccc(OC)c1C(Cc1ccncc1)NN.,COc1cccc(OC)c1C(N)Cc1ccncc1 +DelComponent,Modify the molecule COc1cccc(OC)c1C(Cc1ccncc1)NN by removing a amine.,COc1cccc(OC)c1C(N)Cc1ccncc1 LogP,Modify the molecule NC(=[NH2+])c1ccc(CNC(=O)c2cccc(-c3ccncc3)c2)cc1 to increase its LogP value.,NC(=[NH2+])c1ccc(CNC(=O)c2cccc(-c3ccncc3)c2)c(-c2ccccc2)c1 MR,Please modify the molecule C[NH+]1CCOC(C(=O)NC(Cc2ccccc2)C(F)(F)F)C1 to increase its MR value.,C[NH+]1CCOC(C(=O)NC(Cc2ccccc2)C(F)(F)C#N)C1 QED,Optimize the molecule C[NH2+]C(C(C)O)C(O)C(O)C=O to have a lower QED value.,C[NH2+]C(C(C)O)C(O)O @@ -12909,8 +12909,8 @@ AtomNum,"The molecule consists of 21 carbon atoms, 7 nitrogen atoms, and 1 sulfu BondNum,"There is a molecule composed of 10 single bonds, 1 double bond, 7 rotatable bonds, and 5 aromatic bonds.",C=CC(C)[NH2+]Cc1cnc(N(CC)CC)s1 FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 halo group.",CCOc1cc(C=CC[NH2+]C(C)(C)C)cc(Cl)c1OC AddComponent,Please add a benzene ring to the molecule CN1C(=O)CCC(C[NH3+])C1c1cnn(C)c1.,CN1C(=O)CCC(C[NH3+])C1c1cn(C)nc1-c1ccccc1 -SubComponent,Modify the molecule halo by substituting a IC1(c2ccccc2)CC(c2ccccc2)=NC(N2c3ccccc3-n3c4cccnc4c4[nH+]ccc2c43)=[NH+]1 with a aldehyde.,CC(=O)C1(c2ccccc2)CC(c2ccccc2)=NC(N2c3ccccc3-n3c4cccnc4c4[nH+]ccc2c43)=[NH+]1 -DelComponent,Modify the molecule amine by removing a Cc1cn(CC(NC(=O)OCc2ccccc2)C(=O)[O-])c(=O)nc1NCc1nc(-c2nc3ccccc3[nH]2)cs1.,Cc1cn(CC(NC(=O)OCc2ccccc2)C(=O)[O-])c(=O)nc1Cc1nc(-c2nc3ccccc3[nH]2)cs1 +SubComponent,Modify the molecule IC1(c2ccccc2)CC(c2ccccc2)=NC(N2c3ccccc3-n3c4cccnc4c4[nH+]ccc2c43)=[NH+]1 by substituting a halo with a aldehyde.,CC(=O)C1(c2ccccc2)CC(c2ccccc2)=NC(N2c3ccccc3-n3c4cccnc4c4[nH+]ccc2c43)=[NH+]1 +DelComponent,Modify the molecule Cc1cn(CC(NC(=O)OCc2ccccc2)C(=O)[O-])c(=O)nc1NCc1nc(-c2nc3ccccc3[nH]2)cs1 by removing a amine.,Cc1cn(CC(NC(=O)OCc2ccccc2)C(=O)[O-])c(=O)nc1Cc1nc(-c2nc3ccccc3[nH]2)cs1 LogP,Modify the molecule Oc1ccc(-c2nc(CC3CCOC3)no2)c(F)c1 to have a higher LogP value.,Fc1ccccc1-c1nc(CC2CCOC2)no1 MR,Please modify the molecule CCOC(=O)Oc1ncc2[nH]c3cccc(Oc4ccc(N)c(Cl)c4)c3c2c1COC to increase its MR value.,CCOC(=O)Oc1ncc2[nH]c3cccc(Oc4ccc(N)c(C(=O)[OH])c4)c3c2c1COC QED,Please modify the molecule CC(C)(CO)S(=O)(=O)c1ccc(F)c(Cl)c1 to increase its QED value.,CC(C)(CO)S(=O)(=O)c1ccc(F)c(Cl)c1-c1ccccc1 @@ -12927,7 +12927,7 @@ AtomNum,"There is a molecule consisting of 18 carbon atoms, 6 oxygen atoms, 2 ni BondNum,"There is a molecule consisting of 27 single bonds, 1 double bond, and 4 rotatable bonds.",COCC1C=C2CCC3C(CCC4(C)C(COC)CCC34)C2(C)CC1 FunctionalGroup,There is a molecule consisting of and 1 amide group.,C=C(C)C([NH2+]C(C)CC)C(N)=O AddComponent,Please add a hydroxyl to the molecule Cc1c(C)c(C)c(C(=O)C2CCN(C(=O)C3CC(=O)OC3(C)C)CC2)c(C)c1C.,Cc1c(C)c(CO)c(C)c(C(=O)C2CCN(C(=O)C3CC(=O)OC3(C)C)CC2)c1C -SubComponent,Substitute a OCC(CO)(CCOCc1ccccc1)Cc1ccc(Br)cc1 in the molecule halo with a hydroxyl.,OCC(CO)(CCOCc1ccccc1)Cc1ccc(O)cc1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,OCC(CO)(CCOCc1ccccc1)Cc1ccc(O)cc1 DelComponent,Please remove a benzene ring from the molecule O=C(c1cccc(C[NH+]2CCOCC2)c1)N1CC[NH+](Cc2ccc(Br)s2)CC1.,O=C(C[NH+]1CCOCC1)N1CC[NH+](Cc2ccc(Br)s2)CC1 LogP,Modify the molecule O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)N1CCCCCC1 to have a higher LogP value.,O=C(CC12CCC(CC1=O)C2)N1CCCCCC1 MR,Modify the molecule CCNc1ccc(C(=O)N(C)CC2CC2C)nc1 to decrease its MR value.,CCc1ccc(C(=O)N(C)CC2CC2C)nc1 @@ -12936,8 +12936,8 @@ AtomNum,"There is a molecule with 19 carbon atoms, 2 oxygen atoms, 2 nitrogen at BondNum,"There is a molecule with 8 single bonds, 1 double bond, 2 rotatable bonds, and 11 aromatic bonds.",Cn1ccn(-c2cccc(C3CCC[NH2+]3)c2)c1=O FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 2 ester groups, 2 amide groups, 1 nitro group, 1 thioether group, and 1 thiol group.",COC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)OC)[NH+](C)Cc1ccccc1[N+](=O)[O-] AddComponent,Modify the molecule CCCC(C[NH2+]C)N1CCC(CC)CC1 by adding a carboxyl.,CCC1CCN(C(CCCC(=O)O)C[NH2+]C)CC1 -SubComponent,Modify the molecule halo by substituting a Fc1ccc(NCc2ccc3ncccc3c2)c(F)c1F with a nitro.,ONc1ccc(NCc2ccc3ncccc3c2)c(F)c1F -DelComponent,Remove a O=C(COc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br)Nc1ccc(Cl)c(Cl)c1 from the molecule halo.,O=C(COc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br)Nc1ccc(Cl)cc1 +SubComponent,Modify the molecule Fc1ccc(NCc2ccc3ncccc3c2)c(F)c1F by substituting a halo with a nitro.,ONc1ccc(NCc2ccc3ncccc3c2)c(F)c1F +DelComponent,Remove a halo from the molecule O=C(COc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br)Nc1ccc(Cl)c(Cl)c1.,O=C(COc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br)Nc1ccc(Cl)cc1 LogP,Please optimize the molecule C#CCn1c(=NC(=O)COc2ccccc2C)sc2cc(CC)ccc21 to have a lower LogP value.,C#CCn1c(=NC(=O)COC)sc2cc(CC)ccc21 MR,Optimize the molecule COc1ccc(CNC(=O)NNc2ncc(C)n(CC(=O)NCc3ccc(C)nc3C)c2=O)cc1 to have a lower MR value.,COCNC(=O)NNc1ncc(C)n(CC(=O)NCc2ccc(C)nc2C)c1=O QED,Please modify the molecule CC(CNC(=O)c1ccccc1COc1ccccc1)CC(=O)[O-] to decrease its QED value.,CC(CC(=O)[O-])Cc1(COc2ccccc2)cccc-1 @@ -12946,7 +12946,7 @@ BondNum,"The molecule contains 19 single bonds, 1 double bond, 4 rotatable bonds FunctionalGroup,"The molecule contains 1 hydroxyl group, 2 thioether groups, and 1 sulfide group.",CCCC1C[NH+](CCSCCCO)C1 AddComponent,Modify the molecule Fc1ccc(OCC2CC(F)(F)C2)cn1 by adding a hydroxyl.,OC(Oc1ccc(F)nc1)C1CC(F)(F)C1 SubComponent,Please substitute a halo in the molecule Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCSCc1ccc(Cl)cc1 with a hydroxyl.,Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCSCc1ccc(O)cc1 -DelComponent,Remove a CCCCCCCCCCCCCCCCSCC(CO)OC1CCCCC1 from the molecule hydroxyl.,CCCCCCCCCCCCCCCCSCC(C)OC1CCCCC1 +DelComponent,Remove a hydroxyl from the molecule CCCCCCCCCCCCCCCCSCC(CO)OC1CCCCC1.,CCCCCCCCCCCCCCCCSCC(C)OC1CCCCC1 LogP,Modify the molecule CCONC(C(=O)NC(C(=O)[NH+]=C(N)c1ccccc1)c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1 to decrease its LogP value.,CCONC(C(=O)NC(C(=O)[NH+]=C(N)c1ccccc1)c1cccc(Cl)c1)c1cccc(Cl)c1 MR,Modify the molecule CCOP(=O)(CC)OC1c2ccccc2C=Cc2ccccc21 to have a higher MR value.,CCOP(=O)(CC)OC1c2ccccc2C=Cc2cc(C(=O)O)ccc21 QED,Please optimize the molecule Clc1ccc(NC2CCCc3ccccc32)cn1 to have a lower QED value.,Clc1ccc(NC2CCCc3c(-c4ccccc4)cccc32)cn1 @@ -12955,7 +12955,7 @@ BondNum,"The molecule has 8 single bonds, 2 double bonds, 4 rotatable bonds, and FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 sulfone group.",CCN(CC)c1cc(S(=O)(=O)[O-])c(N=Nc2nc3ccc(C(C)C)cc3o2)cc1OC AddComponent,Modify the molecule O=C([O-])CCCNC(=O)C(C(F)(F)F)C(F)(F)F by adding a nitrile.,N#CC(CNC(=O)C(C(F)(F)F)C(F)(F)F)CC(=O)[O-] SubComponent,Substitute a halo in the molecule O=C(NC1CCC1c1ccc(Cl)cc1)c1cccnc1C(F)(F)F with a aldehyde.,CC(=O)c1ccc(C2CCC2NC(=O)c2cccnc2C(F)(F)F)cc1 -DelComponent,Modify the molecule halo by removing a Cn1c2nc3ccc(Cl)cc3c-2cc2ccccc21.,Cn1c2nc3ccccc3c-2cc2ccccc21 +DelComponent,Modify the molecule Cn1c2nc3ccc(Cl)cc3c-2cc2ccccc21 by removing a halo.,Cn1c2nc3ccccc3c-2cc2ccccc21 LogP,Please optimize the molecule CCCCCCOC(=O)C=Nc1nc(Br)nc(Br)n1 to have a lower LogP value.,CCCCCCOC(=O)C=Nc1ncnc(Br)n1 MR,Modify the molecule CCN(C(=O)CSc1nnc(CS(=O)(=O)c2ccc(C)cc2)n1C)c1ccccc1 to have a higher MR value.,CCN(C(=O)CSc1nnc(CS(=O)(=O)c2ccc(C)c(C(=O)O)c2)n1C)c1ccccc1 QED,Please optimize the molecule CCC(=NC1CCCCC1)C(CNc1ncc(C)cc1C(=O)OC(C)C)OC to have a lower QED value.,CCC(=NC1CCCCC1)C(Cc1ncc(C)cc1C(=O)OC(C)C)OC @@ -12963,8 +12963,8 @@ AtomNum,"The molecule contains 14 carbon atoms, 2 oxygen atoms, 2 nitrogen atoms BondNum,"The molecule contains 13 single bonds, 2 double bonds, 10 rotatable bonds, and 23 aromatic bonds.",Cn1cnc(CCNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)c1 FunctionalGroup,There is a molecule consisting of and 1 benzene ring group.,CC=Cc1ccc(CCCCn2cnc3ccccc32)cc1 AddComponent,Add a hydroxyl to the molecule O=C1CCCC=C1C(O)c1ccccc1I.,O=C1CCCC=C1C(O)c1ccc(O)cc1I -SubComponent,Substitute a O=C(NCCCn1cnc2ccccc21)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1F in the molecule halo with a thiol.,O=C(NCCCn1cnc2ccccc21)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1S -DelComponent,Remove a CCCCC(NC(=O)OC1CC(C)(C)C[NH+]1Cc1ccccc1)C(O)C(=O)NC(C)c1ccccc1 from the molecule amide.,CCCCC(NC(=O)OC1CC(C)(C)C[NH+]1Cc1ccccc1)C(C)(O)c1ccccc1 +SubComponent,Substitute a halo in the molecule with a thiol.,O=C(NCCCn1cnc2ccccc21)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1S +DelComponent,Remove a amide from the molecule CCCCC(NC(=O)OC1CC(C)(C)C[NH+]1Cc1ccccc1)C(O)C(=O)NC(C)c1ccccc1.,CCCCC(NC(=O)OC1CC(C)(C)C[NH+]1Cc1ccccc1)C(C)(O)c1ccccc1 LogP,Optimize the molecule O=C(C[NH+]1CCN(Cc2cccc(F)c2)CC1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 to have a higher LogP value.,Fc1cccc(CN2CC[NH+](c3nc(-c4ccc(Cl)cc4Cl)cs3)CC2)c1 MR,Please optimize the molecule CCOc1cccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2ccc(C)cc2)c1 to have a lower MR value.,CCOc1cccc(C2C(C(=O)CC(C)C)=CC(=O)N2c2ccc(C)cc2)c1 QED,Modify the molecule Cc1cc(C)cc(NCCC(=O)Nc2ccc(C)c(Cl)c2)c1 to have a lower QED value.,Cc1cc(C)cc(NCCC(=O)Nc2ccc(C)c(S)c2)c1 @@ -12972,7 +12972,7 @@ AtomNum,"The molecule contains 36 carbon atoms, 10 oxygen atoms, 2 nitrogen atom BondNum,"There is a molecule composed of 8 single bonds, 2 double bonds, 3 rotatable bonds, and 11 aromatic bonds.",COC(=O)c1nc(C)sc1-c1cccc(NC(C)=O)c1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 5 halo groups.",FC(F)(F)c1ccc(-n2nncc2CCl)c(Cl)c1 AddComponent,Add a hydroxyl to the molecule CC[NH+](CCNc1c(C)cccc1C(N)=S)C1CC1.,CC[NH+](CCNc1c(C)cccc1C(N)=S)C1CC1O -SubComponent,Please substitute a CCC(C)(CCO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1F in the molecule halo with a hydroxyl.,CCC(C)(CCO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1O +SubComponent,Please substitute a halo in the molecule CCC(C)(CCO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1F with a hydroxyl.,CCC(C)(CCO)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1O DelComponent,Please remove a hydroxyl from the molecule OC1(c2ccc3c(c2)OCC3)CC1.,c1cc2c(cc1C1CC1)OCC2 LogP,Please optimize the molecule [NH3+]C(CO)c1noc(-c2cccc3ccccc23)n1 to have a higher LogP value.,[NH3+]C(CO)c1noc(-c2cccc3cccc(-c4ccccc4)c23)n1 MR,Modify the molecule N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C=Cc1ccccc1F to have a lower MR value.,O=C(COC(=O)C=Cc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1 @@ -13000,7 +13000,7 @@ BondNum,"Please generate a molecule with 13 single bonds, 2 double bonds, 5 rota FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 2 amine groups.",CCC(Nc1cc(N)ccc1C(N)=O)c1ncc[nH]1 AddComponent,Add a hydroxyl to the molecule CCCCCCCCCCCCCCCCCCCCCCC(CC)[NH2+]C(O)CC.,CCC(O)[NH2+]C(CC)CCCCCCCCCCCCCCCCCCCCC(C)O SubComponent,Please substitute a halo in the molecule CN1CCC(NC(=O)C[NH+](C)Cc2ccc(F)cc2)C1=O with a nitrile.,CN1CCC(NC(=O)C[NH+](C)Cc2ccc(C#N)cc2)C1=O -DelComponent,Remove a CCc1ccccc1CC1CN(C)c2cc(O)ccc2O1 from the molecule hydroxyl.,CCc1ccccc1CC1CN(C)c2ccccc2O1 +DelComponent,Remove a hydroxyl from the molecule CCc1ccccc1CC1CN(C)c2cc(O)ccc2O1.,CCc1ccccc1CC1CN(C)c2ccccc2O1 LogP,Optimize the molecule CCn1c(C[NH3+])nnc1SCc1ccc(Cl)c(F)c1 to have a lower LogP value.,CCn1c(C[NH3+])nnc1SCc1ccc(Cl)cc1 MR,Optimize the molecule Cc1ccsc1C1CNCC1C#N to have a lower MR value.,Cc1ccsc1C1CCC1C#N QED,Optimize the molecule CCCCCN(C(=O)Nc1ccccc1C)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 to have a lower QED value.,CCCCCN(C(=O)Nc1c(C)cccc1C(=O)O)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 @@ -13008,8 +13008,8 @@ AtomNum,"The molecule is composed of 11 carbon atoms, 2 oxygen atoms, 1 nitrogen BondNum,"There is a molecule composed of 19 single bonds, 6 rotatable bonds, and 11 aromatic bonds.",Clc1ccc(COC(Cn2ccnc2)C23CC4CC(CC(C4)C2)C3)cc1 FunctionalGroup,The molecule contains and 2 amide groups.,CCC(C)C(NC(=O)OC)C(=O)N(C(C)CC)C(C)c1[nH]c(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C(C)N6C(=O)C(NC(=O)OC)C7CCOCC7CC6CC)nc54)cc2-3)c[nH+]1 AddComponent,Add a hydroxyl to the molecule CN(c1nn2c(I)c[nH+]c2s1)C1CCN(C(=O)OC(C)(C)C)CC1.,CN(c1nn2c(I)c(O)[nH+]c2s1)C1CCN(C(=O)OC(C)(C)C)CC1 -SubComponent,Please substitute a Cc1ccc(C(=O)Nc2cc(C(=O)NC3CCCCC3[NH3+])ccc2C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 in the molecule halo with a carboxyl.,Cc1ccc(C(=O)Nc2cc(C(=O)NC3CCCCC3[NH3+])ccc2C[NH+]2CCN(c3ccc(C(=O)[OH])cc3)CC2)cc1 -DelComponent,Modify the molecule aldehyde by removing a CC(c1ccccc1)[NH+](Cc1ccccc1)C(C=O)c1ccccc1.,CC(c1ccccc1)[NH+](Cc1ccccc1)c1ccccc1 +SubComponent,Please substitute a halo in the molecule Cc1ccc(C(=O)Nc2cc(C(=O)NC3CCCCC3[NH3+])ccc2C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 with a carboxyl.,Cc1ccc(C(=O)Nc2cc(C(=O)NC3CCCCC3[NH3+])ccc2C[NH+]2CCN(c3ccc(C(=O)[OH])cc3)CC2)cc1 +DelComponent,Modify the molecule CC(c1ccccc1)[NH+](Cc1ccccc1)C(C=O)c1ccccc1 by removing a aldehyde.,CC(c1ccccc1)[NH+](Cc1ccccc1)c1ccccc1 LogP,Please modify the molecule Cc1ccc(OCc2nc(CC(=O)NC3CCN(C(=O)C(C)C)CC3)cs2)cc1 to decrease its LogP value.,Cc1ccc(OCc2nc(CC(=O)NC3CCN(C(=O)C(C)C)CC3)cs2)c(O)c1 MR,Please optimize the molecule O=C([O-])c1cc(N2CCC3(CC2)C(O)CC3OCCO)cc[nH+]1 to have a higher MR value.,ONC1CC(OCCO)C12CCN(c1cc[nH+]c(C(=O)[O-])c1)CC2 QED,Please modify the molecule CC[n+]1c(N)cc(SCC2(C(=O)O)CSC3C(NC(=O)C(=NOC)c4csc(N)n4)C(=O)N3C2)nc1N to increase its QED value.,CC[n+]1c(N)cc(SCC2(C(=O)O)CSCN(C(=O)C(=NOC)c3csc(N)n3)C2)nc1N @@ -13018,7 +13018,7 @@ BondNum,"There is a molecule composed of 20 single bonds, 2 double bonds, 9 rota FunctionalGroup,The molecule contains and 1 ester group.,CCOC(=O)c1ccc2c(c1)nc(C(C)(C)C)n2C AddComponent,Add a benzene ring to the molecule CCOc1ccc(NC(NCCCc2cc3c(OC)cc(OC)cc3[nH]2)=[NH+]C)cc1OC.,CCOc1ccc(NC(NCCCc2cc3c(OC)c(-c4ccccc4)c(OC)cc3[nH]2)=[NH+]C)cc1OC SubComponent,Substitute a hydroxyl in the molecule C=CCC(O)C=CC(CCCC)O[Si](C)(C)C(C)(C)C with a nitrile.,C=CCC(C#N)C=CC(CCCC)O[Si](C)(C)C(C)(C)C -DelComponent,Please remove a CC1COc2cc(Br)ccc2NC1=O from the molecule halo.,CC1COc2ccccc2NC1=O +DelComponent,Please remove a halo from the molecule CC1COc2cc(Br)ccc2NC1=O.,CC1COc2ccccc2NC1=O LogP,Modify the molecule Cc1cccc(C)c1OCCNC(=O)c1ccccc1F to have a lower LogP value.,Cc1cccc(C)c1OCCNC(=O)c1ccccc1C#N MR,Modify the molecule Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)[nH+]c2C)c(-c2ccc(OC3CCCCC3)nc2)o1 to decrease its MR value.,Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)F)[nH+]c2C)c(-c2ccc(OC3CCCCC3)nc2)o1 QED,Modify the molecule C=Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CCCCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1 to decrease its QED value.,C=Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC(S)CCC)C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)c1 @@ -13027,7 +13027,7 @@ BondNum,"There is a molecule consisting of 13 single bonds, 4 rotatable bonds, a FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 halo group, and 1 sulfide group.",Clc1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1 AddComponent,Please add a benzene ring to the molecule CCOCCC(=O)N1CCC(OCC[NH3+])CC1.,CCOCCC(=O)N1CCC(OCC[NH3+])C(c2ccccc2)C1 SubComponent,Modify the molecule C=C(C)OC(C(=O)OC)c1c(C)nc(Cl)c(C)c1Cl by substituting a halo with a nitrile.,C=C(C)OC(C(=O)OC)c1c(C)nc(C#N)c(C)c1Cl -DelComponent,Remove a Cc1ccc(C)c(C(C)[NH2+]C2CC(C)OC(C)C2)c1 from the molecule benzene ring.,CCC(C)[NH2+]C1CC(C)OC(C)C1 +DelComponent,Remove a benzene ring from the molecule Cc1ccc(C)c(C(C)[NH2+]C2CC(C)OC(C)C2)c1.,CCC(C)[NH2+]C1CC(C)OC(C)C1 LogP,Please optimize the molecule CCC(NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1)c1ccc(OC)cc1 to have a lower LogP value.,CCC(NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2N)c1)c1ccc(OC)cc1 MR,Please modify the molecule Cc1nc(NCCc2ccccc2F)cc(Nc2ccccc2C)n1 to increase its MR value.,Cc1nc(NCCc2ccccc2)cc(Nc2ccccc2C)n1 QED,Please modify the molecule COc1cc(C#N)ccc1C1c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O to increase its QED value.,COC1(C#N)c2[nH]c3cccc(F)c3c2C2(CC2)CN1C(C)=O @@ -13045,7 +13045,7 @@ BondNum,"The molecule contains 14 single bonds, 1 double bond, 11 rotatable bond FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 ketone group, and 1 halo group.",O=C([O-])c1cccc(F)c1C(=O)c1ccccc1 AddComponent,Modify the molecule CCCCCC[NH+]1CCC(Cn2cc(CCCO)nn2)CC1 by adding a benzene ring.,CCCCCC[NH+]1CCC(Cn2cc(CCCO)nn2)C(c2ccccc2)C1 SubComponent,Please substitute a halo in the molecule O=C(c1ccco1)N1CCC(N2C(=O)C(Oc3cccc(Cl)c3)C2c2ccc(Cl)s2)CC1 with a aldehyde.,CC(=O)c1cccc(OC2C(=O)N(C3CCN(C(=O)c4ccco4)CC3)C2c2ccc(Cl)s2)c1 -DelComponent,Modify the molecule halo by removing a Nc1c(C(=O)[O-])cc(I)c2sccc12.,Nc1c(C(=O)[O-])ccc2sccc12 +DelComponent,Modify the molecule Nc1c(C(=O)[O-])cc(I)c2sccc12 by removing a halo.,Nc1c(C(=O)[O-])ccc2sccc12 LogP,Optimize the molecule CC(C)(Nc1nnc(Cl)c2ccccc12)C1CC1 to have a lower LogP value.,CC(C)(Nc1nnc(C#N)c2ccccc12)C1CC1 MR,Optimize the molecule Cc1cccc(COc2ccc(C[NH3+])c(Cl)c2)c1 to have a higher MR value.,Cc1cccc(C(Oc2ccc(C[NH3+])c(Cl)c2)C(=O)O)c1 QED,Modify the molecule Cn1ccnc1COc1ccc(C(=O)NCCSC2CCCC2)cc1 to decrease its QED value.,Cn1ccnc1COc1ccc(C(=O)NCCSC2CCC(N)C2)cc1 @@ -13062,7 +13062,7 @@ AtomNum,"The molecule consists of 11 carbon atoms, 1 oxygen atom, and 1 nitrogen BondNum,"There is a molecule composed of 12 single bonds, 2 double bonds, 6 rotatable bonds, and 6 aromatic bonds.",O=C([O-])CC([NH2+]Cc1ccc2c(c1)CCC2)C(=O)[O-] FunctionalGroup,Please generate a molecule with and 1 halo group.,CC(C)C1COCCN1c1nc(-c2ccncc2F)cc(=O)n1C AddComponent,Modify the molecule Cc1nn(-c2ccccc2)c(C)c1C(=O)C(C)C by adding a carboxyl.,Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1C(=O)C(C)C -SubComponent,Modify the molecule hydroxyl by substituting a CN(CCC(=O)NCCOCCO)c1ncnc2sc(-c3ccccc3)cc12 with a halo.,CN(CCC(=O)NCCOCCCl)c1ncnc2sc(-c3ccccc3)cc12 +SubComponent,Modify the molecule CN(CCC(=O)NCCOCCO)c1ncnc2sc(-c3ccccc3)cc12 by substituting a hydroxyl with a halo.,CN(CCC(=O)NCCOCCCl)c1ncnc2sc(-c3ccccc3)cc12 DelComponent,Modify the molecule CCCCc1ccc(S(=O)Cc2cc(=O)[nH][nH]2)cc1 by removing a benzene ring.,CCCCS(=O)Cc1cc(=O)[nH][nH]1 LogP,Modify the molecule CC(=O)Nc1nc(C(Br)Br)c([N+](=O)[O-])s1 to have a lower LogP value.,CC(=O)Nc1nc(C(Br)C#N)c([N+](=O)[O-])s1 MR,Optimize the molecule COc1ccc(C(=O)[O-])cc1OCc1noc(C2CC2)n1 to have a higher MR value.,COc1ccc(C(=O)[O-])cc1OC(O)c1noc(C2CC2)n1 @@ -13072,7 +13072,7 @@ BondNum,"There is a molecule consisting of 12 single bonds, 3 double bonds, 8 ro FunctionalGroup,"Please generate a molecule with 1 amide group, and 1 halo group.",C[NH+](CCNC(=O)c1cc(Cl)c2ccccc2n1)C1CC1 AddComponent,Modify the molecule O=Cc1cc(-c2cc(F)cc(Cl)c2)ccc1O by adding a benzene ring.,O=Cc1cc(-c2cc(F)cc(Cl)c2)c(-c2ccccc2)cc1O SubComponent,Substitute a nitrile in the molecule CC(=O)N1CCC2C(C)(C)C(=O)C(C#N)=CC2(c2ccccc2)C1 with a carboxyl.,CC(=O)N1CCC2C(C)(C)C(=O)C(C(=O)[OH])=CC2(c2ccccc2)C1 -DelComponent,Modify the molecule amine by removing a Nc1cc(F)ccc1NC(=O)COCc1cccc(Br)c1.,O=C(COCc1cccc(Br)c1)Nc1ccc(F)cc1 +DelComponent,Modify the molecule Nc1cc(F)ccc1NC(=O)COCc1cccc(Br)c1 by removing a amine.,O=C(COCc1cccc(Br)c1)Nc1ccc(F)cc1 LogP,Please modify the molecule N#CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)C1CCCC[NH2+]1 to increase its LogP value.,CC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C1CCCC[NH2+]1 MR,Please optimize the molecule CC(C)CC(CCC(=O)N(C)C)C(=O)[O-] to have a lower MR value.,CCCC(CC(C)C)C(=O)[O-] QED,Optimize the molecule CC(C)=CCC[P+](=O)c1ccccc1 to have a lower QED value.,CC(C)=CCC[P+]=O @@ -13080,7 +13080,7 @@ AtomNum,"There is a molecule composed of 5 carbon atoms, 2 nitrogen atoms, 1 sul BondNum,"The molecule has 5 single bonds, 4 rotatable bonds, and 16 aromatic bonds.",Cc1cccc(NCCn2nnc3ccccc32)c1 FunctionalGroup,"The molecule has 3 benzene ring groups, 1 amide group, and 1 halo group.",Cc1c(CN2Cn3c(cc4cccc(Cl)c43)C2=O)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1 AddComponent,Please add a aldehyde to the molecule OC1(c2cc(F)ccc2N2CCOCC2)CC1.,O=CCC1CN(c2ccc(F)cc2C2(O)CC2)CCO1 -SubComponent,Please substitute a CCCCCCCCC(=O)C=CCCC(C)C(C)CCO in the molecule hydroxyl with a carboxyl.,CCCCCCCCC(=O)C=CCCC(C)C(C)CCC(=O)[OH] +SubComponent,Please substitute a hydroxyl in the molecule CCCCCCCCC(=O)C=CCCC(C)C(C)CCO with a carboxyl.,CCCCCCCCC(=O)C=CCCC(C)C(C)CCC(=O)[OH] DelComponent,Remove a amine from the molecule COc1cc(-c2nnc(N)nc2N)cc(OC)c1OC.,COc1cc(-c2nncnc2N)cc(OC)c1OC LogP,Please modify the molecule [NH3+]C(c1ccc(OC(F)(F)F)cc1)c1cnccn1 to decrease its LogP value.,[NH3+]C(c1ccc(OC(F)(F)F)cc1)c1nccnc1CC=O MR,Optimize the molecule N#CCC[Se]C(=[Se])N1CCCCC1 to have a lower MR value.,CC[Se]C(=[Se])N1CCCCC1 @@ -13089,8 +13089,8 @@ AtomNum,"There is a molecule with 22 carbon atoms, 5 oxygen atoms, 2 nitrogen at BondNum,"There is a molecule consisting of 10 single bonds, 1 double bond, 1 rotatable bond, and 6 aromatic bonds.",O=C(Nc1ccccc1O)N1CCCCC1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 2 halo groups, and 1 sulfone group.",CN(Cc1cc(Br)n(S(=O)(=O)c2ccc(F)cc2)c1)C(=O)OC(C)(C)C AddComponent,Add a hydroxyl to the molecule CCOc1cc(Cc2cnc(N)nc2N)cc(OCC2CCC2)c1-c1ccc2c(c1)OCO2.,CCOc1cc(Cc2cnc(N)nc2N)cc(OCC2CCC2)c1-c1ccc2c(c1O)OCO2 -SubComponent,Please substitute a CN(CC1C[NH2+]CCO1)C(=O)c1cccc(Br)c1 in the molecule halo with a nitrile.,CN(CC1C[NH2+]CCO1)C(=O)c1cccc(C#N)c1 -DelComponent,Modify the molecule amine by removing a C[NH+]=C(NCc1ccc(NC(=O)c2ccco2)cc1)NCc1ccc(C)s1.,C[NH+]=C(Cc1ccc(C)s1)NCc1ccc(NC(=O)c2ccco2)cc1 +SubComponent,Please substitute a halo in the molecule CN(CC1C[NH2+]CCO1)C(=O)c1cccc(Br)c1 with a nitrile.,CN(CC1C[NH2+]CCO1)C(=O)c1cccc(C#N)c1 +DelComponent,Modify the molecule C[NH+]=C(NCc1ccc(NC(=O)c2ccco2)cc1)NCc1ccc(C)s1 by removing a amine.,C[NH+]=C(Cc1ccc(C)s1)NCc1ccc(NC(=O)c2ccco2)cc1 LogP,Please modify the molecule Cc1ccc(-n2c(CCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1 to increase its LogP value.,Cc1ccc(-n2c(CCC3CCCO3)nc3ccccc3c2=O)cc1 MR,Please optimize the molecule Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(O)cc1)N(Cc1ccccc1)C3=O to have a lower MR value.,Cc1cc2oc3c(c(=O)c2cc1C)C(O)N(Cc1ccccc1)C3=O QED,Please optimize the molecule O=C(OCCCCCCO)c1ccc(-c2ccccc2)cc1 to have a lower QED value.,O=C(OCCCCCCO)c1ccccc1 @@ -13107,8 +13107,8 @@ AtomNum,"Please generate a molecule with 22 carbon atoms, 3 oxygen atoms, 7 nitr BondNum,"The molecule consists of 16 single bonds, 8 rotatable bonds, and 72 aromatic bonds.",c1ccc(-c2ccc(CC(c3ccc(-c4ccccc4)cc3)c3cccc4c3C3(c5ccc(-c6ccccc6)cc5-c5ccccc5-c5ccccc5-c5ccc(-c6ccccc6)cc53)c3ccccc3-4)cc2)cc1 FunctionalGroup,Please generate a molecule with and 2 amide groups.,COCC[NH2+]CC(=O)N1CCCC1C(N)=O AddComponent,Please add a hydroxyl to the molecule Cc1ccc([O-])c(S(=O)(=O)N2CCN(C(=O)CN3CCCCCCC3=O)CC2)c1.,Cc1ccc([O-])c(S(=O)(=O)N2CCN(C(=O)CN3CCCCCCC3=O)C(O)C2)c1 -SubComponent,Modify the molecule halo by substituting a O=C(NCc1nccn1CC(F)(F)F)NC1CCC2(CCCCC2)CC1 with a aldehyde.,CC(=O)C(F)(F)Cn1ccnc1CNC(=O)NC1CCC2(CCCCC2)CC1 -DelComponent,Remove a O=C(NCC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccsc1 from the molecule halo.,O=C(NCC[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccsc1 +SubComponent,Modify the molecule O=C(NCc1nccn1CC(F)(F)F)NC1CCC2(CCCCC2)CC1 by substituting a halo with a aldehyde.,CC(=O)C(F)(F)Cn1ccnc1CNC(=O)NC1CCC2(CCCCC2)CC1 +DelComponent,Remove a halo from the molecule O=C(NCC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccsc1.,O=C(NCC[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccsc1 LogP,Modify the molecule O=S1(=O)C=CC(NC(=S)Oc2ccccc2Br)C1 to have a higher LogP value.,O=S1(=O)C=CC(NC(=S)Oc2c(Br)cccc2-c2ccccc2)C1 MR,Optimize the molecule CN(C)c1nc(Cl)nc(SC(N)=[NH2+])n1 to have a higher MR value.,CN(C)c1nc(SC(N)=[NH2+])nc(C(=O)[OH])n1 QED,Please optimize the molecule CC(C)(C)C(=O)N(CCC(=O)[O-])C1CCCCC1 to have a higher QED value.,CC(C)(C)C(=O)N(CCC(=O)[O-])C1CCCC(O)C1 @@ -13126,7 +13126,7 @@ BondNum,"The molecule is composed of 15 single bonds, 1 double bond, 1 rotatable FunctionalGroup,"The molecule has 1 benzene ring group, and 3 halo groups.",CC[NH2+]C(c1cccc(C(F)(F)F)c1)C1CC1C AddComponent,Add a hydroxyl to the molecule CCOC(=O)C(C)(C)C(=O)C[NH+]1CCN(C)C(=O)C1.,CCOC(=O)C(C)(C)C(=O)C(O)[NH+]1CCN(C)C(=O)C1 SubComponent,Modify the molecule Nc1ccc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(C(F)(F)F)CC5)cc4)cc(C(F)(F)F)c3o2)cn1 by substituting a halo with a nitrile.,N#CC(F)(F)C1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)c4oc(CNC(=O)C=Cc5ccc(N)nc5)cc4c3)cc2)CC1 -DelComponent,Please remove a CCCCc1nc2ccc(NC(=O)OC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 from the molecule benzene ring.,CCCCc1nc2ccc(NC(=O)OC3CCCCC3)cc2n1Cc1ccccc1C(=O)[O-] +DelComponent,Please remove a benzene ring from the molecule CCCCc1nc2ccc(NC(=O)OC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1.,CCCCc1nc2ccc(NC(=O)OC3CCCCC3)cc2n1Cc1ccccc1C(=O)[O-] LogP,Please modify the molecule CCNc1cc(C(=O)[O-])ccc1[N+](=O)[O-] to increase its LogP value.,CCc1cc(C(=O)[O-])ccc1[N+](=O)[O-] MR,Optimize the molecule Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC(CO)CO)n1 to have a higher MR value.,Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(NC(CO)CC#N)n1 QED,Optimize the molecule COC(=O)c1cc(OCC2CCOC2)ccc1N to have a higher QED value.,COC(=O)c1cccc(OCC2CCOC2)c1 @@ -13135,7 +13135,7 @@ BondNum,"The molecule consists of 22 single bonds, 2 double bonds, 5 rotatable b FunctionalGroup,"The molecule consists of 2 benzene ring groups, 2 amide groups, 1 halo group, and 1 sulfide group.",Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)cc12 AddComponent,Add a benzene ring to the molecule Cc1cc(-c2csc(NC(=O)Cc3csc(-c4cccnc4)n3)n2)c(C)n1CCc1ccccc1.,Cc1cc(-c2csc(NC(=O)Cc3csc(-c4cccnc4-c4ccccc4)n3)n2)c(C)n1CCc1ccccc1 SubComponent,Substitute a halo in the molecule CCOc1ccc(CNc2c(F)cccc2Cl)cc1OC with a nitro.,CCOc1ccc(CNc2c(Cl)cccc2NO)cc1OC -DelComponent,Please remove a Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)C(C)C(=O)NC2CCCC2)c1 from the molecule amide.,Cc1cccc(CN(CC2CCCC2)C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 +DelComponent,Please remove a amide from the molecule Cc1cccc(CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)C(C)C(=O)NC2CCCC2)c1.,Cc1cccc(CN(CC2CCCC2)C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 LogP,Modify the molecule CCCC1CCC(C[NH3+])C(c2cncc(OC)c2)C1 to increase its LogP value.,COc1cncc(C2CC(CCCc3ccccc3)CCC2C[NH3+])c1 MR,Optimize the molecule CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(CO)C(=O)NC(CO)C(N)=O to have a higher MR value.,CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(CNO)C(=O)NC(CO)C(N)=O QED,Optimize the molecule N#Cc1ccc(NCC(=O)N2CCOCC2C2CCCO2)nc1 to have a lower QED value.,N#Cc1ccc(CC(=O)N2CCOCC2C2CCCO2)nc1 @@ -13143,8 +13143,8 @@ AtomNum,"The molecule contains 10 carbon atoms, 4 oxygen atoms, 2 nitrogen atoms BondNum,"There is a molecule consisting of 15 single bonds, 3 double bonds, 1 rotatable bond, and 6 aromatic bonds.",O=C(Nc1ccc2c(c1)CCCC2)N1CCCS(=O)(=O)CC1 FunctionalGroup,"There is a molecule consisting of 2 amide groups, 1 thioether group, and 1 sulfide group.",CSc1nc(-c2ccco2)nc(C)c1C(=O)NNC(=O)c1cc(C)oc1C AddComponent,Modify the molecule CCC[NH+]1CCCC1c1cccnc1N(C)C by adding a nitrile.,CCC[NH+]1CCCC1c1c(C#N)ccnc1N(C)C -SubComponent,Please substitute a O=C(Nc1nccc2sncc12)N1CC[NH+](Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1 in the molecule halo with a carboxyl.,O=C(Nc1nccc2sncc12)N1CC[NH+](Cc2cccc(Oc3cccc(C(F)(F)C(=O)[OH])c3)c2)CC1 -DelComponent,Remove a Cc1oc(C)c(C(=O)Nc2ccc(N=Nc3ccccc3)cc2)c1Br from the molecule benzene ring.,Cc1oc(C)c(C(=O)NN=Nc2ccccc2)c1Br +SubComponent,Please substitute a halo in the molecule O=C(Nc1nccc2sncc12)N1CC[NH+](Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1 with a carboxyl.,O=C(Nc1nccc2sncc12)N1CC[NH+](Cc2cccc(Oc3cccc(C(F)(F)C(=O)[OH])c3)c2)CC1 +DelComponent,Remove a benzene ring from the molecule Cc1oc(C)c(C(=O)Nc2ccc(N=Nc3ccccc3)cc2)c1Br.,Cc1oc(C)c(C(=O)NN=Nc2ccccc2)c1Br LogP,Optimize the molecule CC(C)CCOc1ccc(C2(C)Nc3ccccc3C(=O)N2CC2CCCO2)cc1 to have a lower LogP value.,CC(C)CCOc1ccc(C2(C)Nc3cccc(O)c3C(=O)N2CC2CCCO2)cc1 MR,Modify the molecule Cc1cccc(NC(=O)c2c[nH]ccc2=O)c1Br to have a lower MR value.,Cc1cccc(NC(=O)c2c[nH]ccc2=O)c1NO QED,Please modify the molecule COC(=O)CCC(NS(=O)(=O)c1ccc(Cl)s1)C(=O)[O-] to increase its QED value.,COC(=O)CCC(C(=O)[O-])S(=O)(=O)c1ccc(Cl)s1 @@ -13170,8 +13170,8 @@ AtomNum,"The molecule contains 13 carbon atoms, 2 oxygen atoms, 2 nitrogen atoms BondNum,"Please generate a molecule with 24 single bonds, 1 double bond, 7 rotatable bonds, and 18 aromatic bonds.",COc1ccc(CN2C(=O)CCc3c(CCC4(O)CCN(c5c(F)cc(Cl)cc5F)CC4)ccc(F)c32)cc1 FunctionalGroup,"The molecule has 2 amine groups, 2 thioether groups, 2 sulfide groups, and 1 sulfone group.",C=CCSCCNc1ncc(S(N)(=O)=O)s1 AddComponent,Add a benzene ring to the molecule Cc1cccn(CCNC2CCS(=O)(=O)C2)c1=O.,Cc1cccn(CC(NC2CCS(=O)(=O)C2)c2ccccc2)c1=O -SubComponent,Modify the molecule nitrile by substituting a CC(=O)N1CC(C)(C)c2ccc(C#N)cc21 with a hydroxyl.,CC(=O)N1CC(C)(C)c2ccc(O)cc21 -DelComponent,Modify the molecule amide by removing a COc1ccc(NC(=O)Cc2coc3ccc(C(C)(C)C)cc23)cc1Cl.,COc1ccc(-c2coc3ccc(C(C)(C)C)cc23)cc1Cl +SubComponent,Modify the molecule CC(=O)N1CC(C)(C)c2ccc(C#N)cc21 by substituting a nitrile with a hydroxyl.,CC(=O)N1CC(C)(C)c2ccc(O)cc21 +DelComponent,Modify the molecule COc1ccc(NC(=O)Cc2coc3ccc(C(C)(C)C)cc23)cc1Cl by removing a amide.,COc1ccc(-c2coc3ccc(C(C)(C)C)cc23)cc1Cl LogP,Optimize the molecule COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2ccccc2OC)c1C to have a higher LogP value.,COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)Nc2cccc(-c3ccccc3)c2OC)c1C MR,Modify the molecule C#Cc1cccc(NC(C)c2cc(Cl)ccc2Cl)c1 to have a higher MR value.,C#Cc1cccc(NC(C)c2cc(NO)ccc2Cl)c1 QED,Please optimize the molecule COc1ccc(-c2csc(NC(=O)C(C)Sc3nccn3C)n2)cc1 to have a higher QED value.,COc1csc(NC(=O)C(C)Sc2nccn2C)n1 @@ -13180,7 +13180,7 @@ BondNum,"The molecule has 7 single bonds, 2 double bonds, 6 rotatable bonds, and FunctionalGroup,There is a molecule with and 1 halo group.,[NH3+]CCC1CCC[NH+](Cc2cnc(Cl)cn2)C1 AddComponent,Please add a hydroxyl to the molecule CC[NH+](CC)CCNC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)ccc1N1CCCCC1.,CC[NH+](CC)CCNC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)ccc1N1CCCCC1O SubComponent,Please substitute a halo in the molecule COC(=O)CC(c1cc(F)c(F)c(F)c1)c1c([O-])cc(=O)c2c([O-])cc(-c3ccccc3)oc1-2 with a nitrile.,COC(=O)CC(c1cc(F)c(F)c(C#N)c1)c1c([O-])cc(=O)c2c([O-])cc(-c3ccccc3)oc1-2 -DelComponent,Remove a Cn1cc(CCCI)c2cc(Cl)ccc21 from the molecule halo.,CCCc1cn(C)c2ccc(Cl)cc12 +DelComponent,Remove a halo from the molecule Cn1cc(CCCI)c2cc(Cl)ccc21.,CCCc1cn(C)c2ccc(Cl)cc12 LogP,Modify the molecule COCCn1nnnc1C1([NH+](C)C)CCN(C(=O)c2cc(Cl)ccc2OC)C1 to have a higher LogP value.,COCCn1nnnc1C1([NH+](C)C)CCC1c1(OC)ccc(Cl)c-1 MR,Modify the molecule CC(Sc1nn[n-]n1)C1CCN(C(=O)Oc2ccc(NC(=S)NC(C)(C)C)cn2)CC1 to have a lower MR value.,CC(Sc1nn[n-]n1)C1CCN(C(=O)Oc2ccc(C(=S)NC(C)(C)C)cn2)CC1 QED,Modify the molecule Cc1ccsc1C(=O)C1CCC(O)CC1 to increase its QED value.,Cc1ccsc1C(=O)C1CCC(C(=O)[OH])CC1 @@ -13189,7 +13189,7 @@ BondNum,"The molecule contains 10 single bonds, 3 double bonds, 6 rotatable bond FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 amide group, and 2 halo groups.",[NH3+]CCCN(C(=O)Cc1ccc(F)c(F)c1)C1CCCC1 AddComponent,Modify the molecule CCN(CCC[NH2+]C(C)c1ccoc1)S(C)(=O)=O by adding a benzene ring.,CCN(CCC([NH2+]C(C)c1ccoc1)c1ccccc1)S(C)(=O)=O SubComponent,Modify the molecule O=C(c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1Cl)N2)N1CCCC1 by substituting a halo with a hydroxyl.,O=C(c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2)N1CCCC1 -DelComponent,Please remove a COC(=O)c1ccc(CN(C)C(=O)NCc2ccc(OC)cc2)cc1 from the molecule benzene ring.,COC(=O)CN(C)C(=O)NCc1ccc(OC)cc1 +DelComponent,Please remove a benzene ring from the molecule COC(=O)c1ccc(CN(C)C(=O)NCc2ccc(OC)cc2)cc1.,COC(=O)CN(C)C(=O)NCc1ccc(OC)cc1 LogP,Modify the molecule CC[NH2+]C1(C(=O)[O-])CCN2CCCC21 to increase its LogP value.,CC[NH2+]C1(C(=O)[O-])CCN2CC(c3ccccc3)CC21 MR,Please modify the molecule CC(O)c1cc(Cl)ccc1OC1CS(=O)(=O)CC1O to decrease its MR value.,CC(O)c1ccccc1OC1CS(=O)(=O)CC1O QED,Optimize the molecule O=C(Cc1ccc(Cl)cc1)NNC(=O)Cc1cnn(-c2ccccc2)c1 to have a lower QED value.,N#Cc1ccc(CC(=O)NNC(=O)Cc2cnn(-c3ccccc3)c2)cc1 @@ -13198,7 +13198,7 @@ BondNum,"The molecule is composed of 13 single bonds, 3 double bonds, 4 rotatabl FunctionalGroup,"The molecule has 1 ketone group, 1 halo group, and 1 sulfide group.",O=C(Cc1ccc(Br)s1)C12CC3CC(CC(C3)C1)C2 AddComponent,Please add a benzene ring to the molecule COC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C(NC(C)=O)OCCOCCNC(=O)C(Cc1ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc1)[NH+](CC(=O)NCCOCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)CC(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O.,COC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C(NC(C)=O)OCCOCCNC(=O)C(Cc1ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc1)[NH+](CC(=O)NCCOCCOCCOC1OC(COC(C)=O)C(OC(C)=O)(c2ccccc2)C(OC(C)=O)C1NC(C)=O)CC(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O SubComponent,Substitute a halo in the molecule O=C([O-])c1nc(Br)c(CCl)cc1OC(F)(F)F with a thiol.,O=C([O-])c1nc(S)c(CCl)cc1OC(F)(F)F -DelComponent,Modify the molecule amide by removing a COc1ccc(CCN(C)C(=O)c2ccc3c(c2)CCC(=O)N3)cc1.,COc1ccc(CCN(C)C(=O)c2ccc3c(c2)C3)cc1 +DelComponent,Modify the molecule COc1ccc(CCN(C)C(=O)c2ccc3c(c2)CCC(=O)N3)cc1 by removing a amide.,COc1ccc(CCN(C)C(=O)c2ccc3c(c2)C3)cc1 LogP,Modify the molecule CCOc1cccc2c(CBr)c(Br)sc12 to decrease its LogP value.,CCOc1cccc2c(CBr)csc12 MR,Optimize the molecule CCc1noc(C(C)[NH+]2CCN(C(=O)C(C)C3CCOCC3)CC2)n1 to have a lower MR value.,CCc1noc(C(C)[NH+]2CC(C)C(C3CCOCC3)C2)n1 QED,Please optimize the molecule N#Cc1ccc(C(=O)C[NH+]2CCn3ccnc3C2)cc1 to have a lower QED value.,N#Cc1ccc(C(=O)C[NH+]2Cc3nccn3CC2O)cc1 @@ -13206,8 +13206,8 @@ AtomNum,"Please generate a molecule with 16 carbon atoms, 1 nitrogen atom, 1 sul BondNum,"The molecule has 12 single bonds, 2 double bonds, 9 rotatable bonds, and 16 aromatic bonds.",COCCNc1ccc(C(=O)OCc2coc(-c3cccs3)n2)cc1[N+](=O)[O-] FunctionalGroup,Please generate a molecule consisting and 1 amide group.,Cc1ccc2oc(=O)n(Cc3noc(C(=O)NC4CCCCC4)n3)c2c1 AddComponent,Please add a aldehyde to the molecule CC=Cc1ccc(OCCCCn2c(CNC(=O)c3ccc(C)cc3C)nc3ccccc32)c(OC)c1.,CC=Cc1ccc(OCCCCn2c(CNC(=O)c3ccc(CCC=O)cc3C)nc3ccccc32)c(OC)c1 -SubComponent,Substitute a O=C([O-])C1CCCC(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1 in the molecule halo with a nitrile.,N#CC(F)(F)c1c[nH]c(=O)c(NC(=O)C2CCCC(C(=O)[O-])C2)c1 -DelComponent,Remove a C=CC[NH+](CC=C)Cc1cccc(OCC)c1OCC#N from the molecule nitrile.,C=CC[NH+](CC=C)Cc1cccc(OCC)c1OC +SubComponent,Substitute a halo in the molecule with a nitrile.,N#CC(F)(F)c1c[nH]c(=O)c(NC(=O)C2CCCC(C(=O)[O-])C2)c1 +DelComponent,Remove a nitrile from the molecule C=CC[NH+](CC=C)Cc1cccc(OCC)c1OCC#N.,C=CC[NH+](CC=C)Cc1cccc(OCC)c1OC LogP,Please optimize the molecule O=C1NC2(CCS(=O)(=O)CC2)C(=O)N1C1CCC2CCCC2C1 to have a lower LogP value.,O=C1NC2(CCS(=O)(=O)CC2O)C(=O)N1C1CCC2CCCC2C1 MR,Modify the molecule COc1cc(C)nc(-c2ccc(Cl)cc2Cl)c1 to increase its MR value.,COc1cc(C)nc(-c2ccc(C(=O)[OH])cc2Cl)c1 QED,Optimize the molecule CC(C)NC(=O)c1cnn(Cc2ccccc2)c1C(F)(F)F to have a lower QED value.,CC(C)NC(=O)c1cnn(C)c1C(F)(F)F @@ -13233,8 +13233,8 @@ AtomNum,"Please generate a molecule consisting 14 carbon atoms, 7 oxygen atoms, BondNum,"The molecule consists of 18 single bonds, 3 double bonds, 5 rotatable bonds, and 11 aromatic bonds.",O=C(Nc1ccc(N2CCCCC2)nc1)c1sccc1S(=O)(=O)N1CCCCC1 FunctionalGroup,"The molecule has 1 benzene ring group, and 1 ketone group.",CCCn1c(-c2cc(C)ccc2OC)ccc(C(C)=O)c1=O AddComponent,Add a benzene ring to the molecule CCOCCOc1ccc(-c2n[nH]c(CO)c2C)cc1.,Cc1c(-c2ccc(OCCOC(C)c3ccccc3)cc2)n[nH]c1CO -SubComponent,Modify the molecule halo by substituting a CC(=O)NCC1CN(c2ccc(N3CCN(C(NC=O)C(F)(F)F)CC3)c(F)c2)C(=O)O1 with a aldehyde.,CC(=O)C(F)(F)C(NC=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 -DelComponent,Modify the molecule amine by removing a O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1.,O=C([O-])c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1 +SubComponent,Modify the molecule CC(=O)NCC1CN(c2ccc(N3CCN(C(NC=O)C(F)(F)F)CC3)c(F)c2)C(=O)O1 by substituting a halo with a aldehyde.,CC(=O)C(F)(F)C(NC=O)N1CCN(c2ccc(N3CC(CNC(C)=O)OC3=O)cc2F)CC1 +DelComponent,Modify the molecule O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1 by removing a amine.,O=C([O-])c1ccccc1S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1 LogP,Modify the molecule Cn1cc(C2OCCC2NC(=O)C2CCCC(F)(F)C2)cn1 to have a higher LogP value.,Cn1cc(C2OCCC2NC(=O)C2CC(F)(F)CCC2c2ccccc2)cn1 MR,Modify the molecule COc1cc(C=CC(=O)OCC(=O)NCC2CCCO2)ccc1OCC#N to decrease its MR value.,COC(=CC(=O)OCC(=O)NCC1CCCO1)OCC#N QED,Modify the molecule CC(Sc1n[nH]c(N)n1)C(=O)NC1CCCCCC1 to decrease its QED value.,CC(Sc1n[nH]c(N)n1)C(=O)NC1(c2ccccc2)CCCCCC1 @@ -13260,7 +13260,7 @@ AtomNum,"The molecule has 25 carbon atoms, 3 oxygen atoms, and 4 nitrogen atoms. BondNum,"The molecule has 13 single bonds, 1 double bond, 6 rotatable bonds, and 12 aromatic bonds.",COP(=O)(OC)C(Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2 FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 amide group.",C[NH+]1CCC(NC(=O)Nc2ccc(NC(=O)C3CCCC3)cc2)CC1 AddComponent,Modify the molecule CC(=O)Nc1ccc2oc(=O)n(C3CC[NH2+]CC3)c2c1 by adding a benzene ring.,CC(=O)Nc1ccc2oc(=O)n(C3CC[NH2+]C(c4ccccc4)C3)c2c1 -SubComponent,Please substitute a CNC(=O)c1cc(Oc2ccc3c(C(=O)Cl)cccc3c2)ccn1 in the molecule halo with a nitro.,CNC(=O)c1cc(Oc2ccc3c(C(=O)NO)cccc3c2)ccn1 +SubComponent,Please substitute a halo in the molecule CNC(=O)c1cc(Oc2ccc3c(C(=O)Cl)cccc3c2)ccn1 with a nitro.,CNC(=O)c1cc(Oc2ccc3c(C(=O)NO)cccc3c2)ccn1 DelComponent,Remove a hydroxyl from the molecule CC1=C(C(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)CCCO1.,CC1=C(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)CCCO1 LogP,Optimize the molecule CNS(=O)(=O)Nc1cccc(CO)c1 to have a lower LogP value.,CNS(=O)(=O)NCO MR,Modify the molecule CC(C)Cn1ncnc1COCC1C[NH2+]CCO1 to have a higher MR value.,CC(C)Cn1nc(-c2ccccc2)nc1COCC1C[NH2+]CCO1 @@ -13278,8 +13278,8 @@ AtomNum,"There is a molecule with 11 carbon atoms, 3 oxygen atoms, 2 nitrogen at BondNum,"There is a molecule composed of 8 single bonds, 3 rotatable bonds, and 12 aromatic bonds.",C[NH2+]C(c1ccc(F)c(F)c1)c1ccc(Cl)c(F)c1 FunctionalGroup,"Please generate a molecule consisting 3 benzene ring groups, 1 amide group, and 2 halo groups.",CCC([NH2+]C(C)C(=O)NCc1ccc(OC)cc1OC)c1ccc(Cl)c(Oc2ccccc2)c1F AddComponent,Add a benzene ring to the molecule C=CCn1c(SCC(=O)Nc2nncs2)nnc1-c1cccc(OC)c1.,C=CCn1c(SC(C(=O)Nc2nncs2)c2ccccc2)nnc1-c1cccc(OC)c1 -SubComponent,Please substitute a O=C(c1ccncc1F)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 in the molecule halo with a hydroxyl.,O=C(c1ccncc1O)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 -DelComponent,Modify the molecule benzene ring by removing a Cc1cccc(OCC(=O)NCC(c2ccsc2)[NH+]2CCN(C)CC2)c1C.,CCOCC(=O)NCC(c1ccsc1)[NH+]1CCN(C)CC1 +SubComponent,Please substitute a halo in the molecule O=C(c1ccncc1F)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 with a hydroxyl.,O=C(c1ccncc1O)N1CCN(c2cc(N3CCCCC3)ncn2)CC1 +DelComponent,Modify the molecule Cc1cccc(OCC(=O)NCC(c2ccsc2)[NH+]2CCN(C)CC2)c1C by removing a benzene ring.,CCOCC(=O)NCC(c1ccsc1)[NH+]1CCN(C)CC1 LogP,Optimize the molecule CCNc1cc(NCC)[n+]([O-])o1 to have a higher LogP value.,CCNc1cc(CC)o[n+]1[O-] MR,Please modify the molecule CCOP(=S)(OCC)ON=C(C#N)Sc1nc2ccccc2s1 to decrease its MR value.,CCOP(=S)(OCC)ON=CSc1nc2ccccc2s1 QED,Modify the molecule CCOc1ccccc1NC(=O)N1CCc2c(sc3nc(-c4ccc(Cl)cc4)nn23)C1 to have a lower QED value.,CC(C#N)Oc1ccccc1NC(=O)N1CCc2c(sc3nc(-c4ccc(Cl)cc4)nn23)C1 @@ -13287,8 +13287,8 @@ AtomNum,"The molecule is composed of 29 carbon atoms, 2 oxygen atoms, and 8 nitr BondNum,"The molecule contains 12 single bonds, 4 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",CC(Nc1ccccc1)=C1C(=O)SC(=Cc2ccc(N(C)C)cc2)C1=O FunctionalGroup,"The molecule consists of 2 benzene ring groups, 3 ester groups, and 1 halo group.",COC(=O)C(Cc1ccc(OC(C)=O)c(-c2cc(Cl)ccc2OC(C)=O)c1)NC(=O)OC(C)(C)C AddComponent,Please add a amine to the molecule CCOc1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1S(=O)(=O)N1CCCC1.,CCOc1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1S(=O)(=O)N1CCC(N)C1 -SubComponent,Substitute a O=[N+]([O-])c1cc(F)ccc1NC1CCc2cc(F)ccc21 in the molecule halo with a nitrile.,N#Cc1ccc(NC2CCc3cc(F)ccc32)c([N+](=O)[O-])c1 -DelComponent,Please remove a CC(C)(O)CC[NH+]1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1 from the molecule halo.,CC(C)(O)CC[NH+]1CCC(CNC(=O)c2cccc(Cl)c2)CC1 +SubComponent,Substitute a halo in the molecule with a nitrile.,N#Cc1ccc(NC2CCc3cc(F)ccc32)c([N+](=O)[O-])c1 +DelComponent,Please remove a halo from the molecule CC(C)(O)CC[NH+]1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1.,CC(C)(O)CC[NH+]1CCC(CNC(=O)c2cccc(Cl)c2)CC1 LogP,Please optimize the molecule CCCC(C)(CCl)Cc1cccc(C)c1 to have a lower LogP value.,CCCC(C)(CCl)C(C(=O)O)c1cccc(C)c1 MR,Modify the molecule CCCC1CC(C(=O)NC(C)c2ccc(F)c(F)c2)NN1 to have a lower MR value.,CCCC1CC(C(=O)NC(C)c2ccc(F)c(F)c2)N1 QED,Please optimize the molecule CC([NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CS)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)NCC(=O)[O-])C(C)O to have a higher QED value.,CC([NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(CCC[NH3+])C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)NCC(=O)[O-])C(C)O @@ -13305,8 +13305,8 @@ AtomNum,"Please generate a molecule composed of 22 carbon atoms, 1 oxygen atom, BondNum,"The molecule has 94 single bonds, and 65 rotatable bonds.",C[Si](CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(CCC[NH3+])O[Si](C)(C)C FunctionalGroup,"The molecule contains 2 benzene ring groups, and 1 halo group.",Cc1ccc2nc(-c3ccc(OCc4ccccc4F)cc3)[nH]c2c1 AddComponent,Add a carboxyl to the molecule CCc1ccc(-c2sc(C)nc2C(=O)N2CC3CC(C)CC3C2C[NH3+])cc1.,CCc1ccc(-c2sc(C)nc2C(=O)N2CC3CC(C)CC3C2C[NH3+])cc1C(=O)O -SubComponent,Please substitute a O=C(Nc1ccc2c(c1)B(O)OC21CCC1)c1ccc(F)cc1C(F)(F)F in the molecule hydroxyl with a carboxyl.,O=C([OH])B1OC2(CCC2)c2ccc(NC(=O)c3ccc(F)cc3C(F)(F)F)cc21 -DelComponent,Modify the molecule amine by removing a Cc1cc(C)cc(NC(N)=[NH+]CC(=O)N2CCN(c3ccccc3)CC2)c1.,Cc1cc(C)cc(NC(N)CC(=O)N2CCN(c3ccccc3)CC2)c1 +SubComponent,Please substitute a hydroxyl in the molecule O=C(Nc1ccc2c(c1)B(O)OC21CCC1)c1ccc(F)cc1C(F)(F)F with a carboxyl.,O=C([OH])B1OC2(CCC2)c2ccc(NC(=O)c3ccc(F)cc3C(F)(F)F)cc21 +DelComponent,Modify the molecule Cc1cc(C)cc(NC(N)=[NH+]CC(=O)N2CCN(c3ccccc3)CC2)c1 by removing a amine.,Cc1cc(C)cc(NC(N)CC(=O)N2CCN(c3ccccc3)CC2)c1 LogP,Optimize the molecule CCN(CCC(=O)OC)C(=O)c1cc(-c2ccccc2)on1 to have a higher LogP value.,CCN(CCC(=O)OC)C(=O)c1cc(-c2cccc(-c3ccccc3)c2)on1 MR,Optimize the molecule Cc1ccc(CN2C(=O)SC(=Cc3ccccc3Br)C2=O)cc1 to have a higher MR value.,Cc1ccc(CN2C(=O)SC(=C(O)c3ccccc3Br)C2=O)cc1 QED,Modify the molecule CC1CCC(C(C)C)C(OC2OC(=O)CC2C2(O)CCCCCC2)C1 to have a lower QED value.,CC1CCC(C(C)C)C(OC2OC(=O)CC2C2CCCCCC2)C1 @@ -13323,8 +13323,8 @@ AtomNum,"The molecule is composed of 10 carbon atoms, 7 oxygen atoms, and 1 phos BondNum,"The molecule contains 21 single bonds, 4 double bonds, 1 triple bond, 9 rotatable bonds, and 24 aromatic bonds.",N#Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)NC(CC(=O)[O-])c4cccnc4)cc3NC(=O)c3cccc(F)c3)CC2)cc1 FunctionalGroup,"The molecule consists of 2 benzene ring groups, and 1 amine group.",[C-]#[N+]c1ccc(Oc2ccccc2C[NH+](C)C)c(N)c1C AddComponent,Add a carboxyl to the molecule Cc1cccc(-c2ccc(-c3cccc(C)c3)s2)c1.,Cc1cccc(-c2ccc(-c3cccc(CC(=O)O)c3)s2)c1 -SubComponent,Please substitute a CC(C)(C)c1ccc(C(=O)N2CCCC(NC(=O)c3ccc(Cl)cc3)C2)cc1 in the molecule halo with a thiol.,CC(C)(C)c1ccc(C(=O)N2CCCC(NC(=O)c3ccc(S)cc3)C2)cc1 -DelComponent,Modify the molecule halo by removing a CC([NH2+]Cc1cc(Br)ccc1F)c1ccco1.,CC([NH2+]Cc1ccccc1F)c1ccco1 +SubComponent,Please substitute a halo in the molecule CC(C)(C)c1ccc(C(=O)N2CCCC(NC(=O)c3ccc(Cl)cc3)C2)cc1 with a thiol.,CC(C)(C)c1ccc(C(=O)N2CCCC(NC(=O)c3ccc(S)cc3)C2)cc1 +DelComponent,Modify the molecule CC([NH2+]Cc1cc(Br)ccc1F)c1ccco1 by removing a halo.,CC([NH2+]Cc1ccccc1F)c1ccco1 LogP,Modify the molecule COc1ccc(C(=O)NC=C2C(=O)OC(C)(C)OC2=O)cc1 to decrease its LogP value.,COC(=O)NC=C1C(=O)OC(C)(C)OC1=O MR,Please optimize the molecule N#CC1=CCC2C(=C1)OCC21C=Nc2ccccc21 to have a higher MR value.,BrC1=CCC2C(=C1)OCC21C=Nc2ccccc21 QED,Modify the molecule CC(C)c1ccc(S(=O)(=O)CCC(=O)Cl)cc1 to decrease its QED value.,CC(C)c1ccc(S(=O)(=O)CCC=O)cc1 @@ -13332,7 +13332,7 @@ AtomNum,"The molecule has 20 carbon atoms, 4 oxygen atoms, and 2 nitrogen atoms. BondNum,"There is a molecule consisting of 7 single bonds, 2 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",O=C(NN=Cc1cccc(F)c1O)c1ccccc1O FunctionalGroup,The molecule has and 2 amide groups.,CCCNC(=O)c1c(NC(=O)C2CC2)cnn1C AddComponent,Modify the molecule CCCC(CCC)C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl by adding a hydroxyl.,CCCC(CCC)C(=O)Oc1cc(O)c(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl -SubComponent,Please substitute a CC(C)(C)OC(=O)N1CC(c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1 in the molecule hydroxyl with a nitrile.,CC(C)(C)OC(=O)N1CC(c2[nH]nc3c2C(C#N)(C(F)(F)F)CC(=O)N3)C1 +SubComponent,Please substitute a hydroxyl in the molecule CC(C)(C)OC(=O)N1CC(c2[nH]nc3c2C(O)(C(F)(F)F)CC(=O)N3)C1 with a nitrile.,CC(C)(C)OC(=O)N1CC(c2[nH]nc3c2C(C#N)(C(F)(F)F)CC(=O)N3)C1 DelComponent,Modify the molecule Cc1cc(C=NNC(=O)COc2ccccc2Cl)c(C)n1-c1ccccc1Cl by removing a amide.,Cc1cc(C=NOc2ccccc2Cl)c(C)n1-c1ccccc1Cl LogP,Please modify the molecule Nc1ccc(CCC(=O)OCc2ccc(Cl)s2)cc1 to decrease its LogP value.,NCCC(=O)OCc1ccc(Cl)s1 MR,Please optimize the molecule Cc1ccncc1CNC(=O)C#CBr to have a lower MR value.,Cc1ccncc1CNC(=O)C#CNO @@ -13341,7 +13341,7 @@ AtomNum,"There is a molecule consisting of 20 carbon atoms, 2 oxygen atoms, and BondNum,"The molecule consists of 6 single bonds, 3 rotatable bonds, and 17 aromatic bonds.",OC(Cc1cc(Cl)ccc1F)c1ccc2ccccc2c1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 amide group.",Cc1cc(NC(=O)C[NH+](Cc2ccccc2)CC2CCCO2)on1 AddComponent,Please add a hydroxyl to the molecule Cc1cccc(C(O)CNc2cn[nH]c(=O)c2Cl)c1.,O=c1[nH]ncc(NCC(O)c2cccc(CO)c2)c1Cl -SubComponent,Substitute a CCCCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CN(CCOC)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 in the molecule halo with a aldehyde.,CC(=O)c1ccc(Cn2cccc2CN(CCCC)C(=O)CN(CCOC)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1ccc(Cn2cccc2CN(CCCC)C(=O)CN(CCOC)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 DelComponent,Remove a amine from the molecule CC(CNS(=O)(=O)N1CC[NH2+]CC1)[NH+]1CCCC1.,CC(CS(=O)(=O)N1CC[NH2+]CC1)[NH+]1CCCC1 LogP,Modify the molecule CC(F)c1[nH]nc2cc(N)ccc12 to have a higher LogP value.,CC(F)c1[nH]nc2c(-c3ccccc3)c(N)ccc12 MR,Please modify the molecule O=C(NCc1ccccc1)OCC(C(F)F)C1C=CCO1 to increase its MR value.,O=C(NCc1ccccc1)OCC(C(O)F)C1C=CCO1 @@ -13359,8 +13359,8 @@ AtomNum,"Please generate a molecule composed of 8 carbon atoms, 1 oxygen atom, 2 BondNum,"Please generate a molecule composed of 16 single bonds, 1 double bond, 4 rotatable bonds, and 5 aromatic bonds.",CCCc1ncc(CNC(=O)N2CC(C)[NH+](C)C(C)C2)o1 FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 amide group, and 5 halo groups.",O=C(Nc1cccc(F)c1)c1cc(C(F)(F)F)ccc1F AddComponent,Modify the molecule CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)ccc21 by adding a hydroxyl.,CCn1c(=O)sc2cc(NS(=O)(=O)c3cc(O)c(OC)c(C(=O)NC(C)C)c3)ccc21 -SubComponent,Substitute a Cc1nc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)sc1CCC[NH+](C)C in the molecule halo with a nitrile.,Cc1nc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(C#N)ccc4c3)CC2)sc1CCC[NH+](C)C -DelComponent,Remove a COC(C(=O)c1cc2cc(Cl)ccc2o1)C(C)(C)C from the molecule halo.,COC(C(=O)c1cc2ccccc2o1)C(C)(C)C +SubComponent,Substitute a halo in the molecule with a nitrile.,Cc1nc(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(C#N)ccc4c3)CC2)sc1CCC[NH+](C)C +DelComponent,Remove a halo from the molecule COC(C(=O)c1cc2cc(Cl)ccc2o1)C(C)(C)C.,COC(C(=O)c1cc2ccccc2o1)C(C)(C)C LogP,Modify the molecule CN(C1CCC1)S(=O)(=O)c1ccc(C#CCO)cc1F to have a lower LogP value.,CN(C1CCC1)S(=O)(=O)c1ccc(C#CCNO)cc1F MR,Optimize the molecule Oc1ccc(O)c(CC[N+](=Cc2ccccc2)c2ccccc2O)c1 to have a lower MR value.,OOCC[N+](=Cc1ccccc1)c1ccccc1O QED,Please optimize the molecule CC(C)c1cnc2c(c1SCC(=O)NCc1ccc(F)cc1)c(=O)n(C)c(=O)n2C to have a higher QED value.,CC(C)c1cnc2c(c1SCc1ccc(F)cc1)c(=O)n(C)c(=O)n2C @@ -13368,7 +13368,7 @@ AtomNum,"The molecule has 13 carbon atoms, 4 oxygen atoms, 3 nitrogen atoms, and BondNum,"Please generate a molecule with 11 single bonds, 1 double bond, 7 rotatable bonds, and 5 aromatic bonds.",CN(C)C(=O)CCC[NH2+]CCc1ccn(C)n1 FunctionalGroup,"The molecule has 1 benzene ring group, 1 ester group, 2 amide groups, and 1 sulfone group.",CCOC(=O)C1CCN(C(=O)CN(C)C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CC1 AddComponent,Please add a benzene ring to the molecule CCc1ccc(CC(CC)(CC)C[NH2+]CCOC)s1.,CCc1ccc(CC(CC)(CC)C([NH2+]CCOC)c2ccccc2)s1 -SubComponent,Substitute a NC(=O)C(c1cccc(C(F)(F)F)c1)[NH+]1CCC([NH2+]CC(O)C2COc3ccccc3O2)CC1 in the molecule halo with a hydroxyl.,NC(=O)C(c1cccc(C(O)(F)F)c1)[NH+]1CCC([NH2+]CC(O)C2COc3ccccc3O2)CC1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,NC(=O)C(c1cccc(C(O)(F)F)c1)[NH+]1CCC([NH2+]CC(O)C2COc3ccccc3O2)CC1 DelComponent,Remove a benzene ring from the molecule CC(CCCc1cccc(-n2c3ccccc3c3ccccc32)c1O)C1CCCCC1[NH+](C)Cc1cccc(CC2CCc3ccccc3-c3ccccc32)c1O.,CC(CCCc1cccc(-n2c3ccccc3c3ccccc32)c1O)C1CCCCC1[NH+](C)C(O)CC1CCc2ccccc2-c2ccccc21 LogP,Please optimize the molecule CC(C)Cc1ccc(C(C)C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1 to have a lower LogP value.,CC(C)Cc1ccc(C(C)C(=O)NC(=S)c2ccccc2C(=O)NCc2ccco2)cc1 MR,Modify the molecule Cc1ccccc1N(C)S(=O)(=O)c1cc(C(=O)[O-])oc1Br to have a lower MR value.,Cc1ccccc1N(C)S(=O)(=O)c1coc(C(=O)[O-])c1 @@ -13387,7 +13387,7 @@ BondNum,"The molecule consists of 22 single bonds, 4 double bonds, and 3 rotatab FunctionalGroup,"There is a molecule composed of 2 amide groups, 1 amine group, and 1 halo group.",CCCN(CC(N)=O)C(=O)C1=Cc2ccc(Br)cc2[NH+]=C(N(C(=O)[O-])C(C)(C)C)C1 AddComponent,Modify the molecule Cn1ccc(CC[NH2+]Cc2ccc(C(N)=O)cc2Cl)n1 by adding a benzene ring.,Cn1ccc(CC[NH2+]Cc2ccc(C(N)=O)c(-c3ccccc3)c2Cl)n1 SubComponent,Modify the molecule COc1cc(C(=O)NCC2([NH3+])CCCCC2)ccc1F by substituting a halo with a nitro.,COc1cc(C(=O)NCC2([NH3+])CCCCC2)ccc1NO -DelComponent,Modify the molecule halo by removing a Cn1ccc(COc2c(Cl)cc(Cl)cc2C[NH3+])n1.,Cn1ccc(COc2ccc(Cl)cc2C[NH3+])n1 +DelComponent,Modify the molecule Cn1ccc(COc2c(Cl)cc(Cl)cc2C[NH3+])n1 by removing a halo.,Cn1ccc(COc2ccc(Cl)cc2C[NH3+])n1 LogP,Please modify the molecule Cn1ncc(NC(=O)c2ccc(F)cc2)c(N2CCOCC2)c1=O to decrease its LogP value.,Cn1ncc(NC(=O)c2ccc(NO)cc2)c(N2CCOCC2)c1=O MR,Please modify the molecule COC(=O)c1cc(F)cc(-c2ccc(C)cc2C)c1 to increase its MR value.,COC(=O)c1cc(C(=O)[OH])cc(-c2ccc(C)cc2C)c1 QED,Modify the molecule C[NH+](Cc1ccsc1)Cc1ccc(C#CC[NH3+])s1 to increase its QED value.,C[NH+](Cc1ccsc1)Cc1ccc(C#CC([NH3+])C#N)s1 @@ -13396,7 +13396,7 @@ BondNum,"There is a molecule composed of 13 single bonds, 2 rotatable bonds, and FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, and 1 sulfone group.",COc1ccc(-c2nn(-c3ccccc3)cc2C[NH+]2CCN(S(C)(=O)=O)CC2)cc1 AddComponent,Please add a benzene ring to the molecule O=C(c1ccc(F)cc1)C1CC[NH+](CC2CC3c4ccccc4Cc4ccccc4C3O2)CC1.,O=C(c1ccc(F)cc1)C1CC[NH+](CC2CC3c4ccccc4Cc4c(-c5ccccc5)cccc4C3O2)CC1 SubComponent,Substitute a halo in the molecule CN(Cc1ccc(Br)cc1N)c1ccc(F)cc1 with a thiol.,CN(Cc1ccc(S)cc1N)c1ccc(F)cc1 -DelComponent,Modify the molecule benzene ring by removing a C=C(C)C(O)Cc1c(O)cc2c(c1[O-])C(=O)CC(c1ccc(O)c(O)c1CC=C(C)CCC=C(C)C)O2.,C=C(C)C(O)Cc1c(O)cc2c(c1[O-])C(=O)CC(O)(C(O)C=C(C)CCC=C(C)C)O2 +DelComponent,Modify the molecule C=C(C)C(O)Cc1c(O)cc2c(c1[O-])C(=O)CC(c1ccc(O)c(O)c1CC=C(C)CCC=C(C)C)O2 by removing a benzene ring.,C=C(C)C(O)Cc1c(O)cc2c(c1[O-])C(=O)CC(O)(C(O)C=C(C)CCC=C(C)C)O2 LogP,Modify the molecule Cn1cc2cc(C(F)(F)F)cc(CCOCC3(c4ccc(F)cc4)CCN(C(=O)[O-])CC3)c2n1 to decrease its LogP value.,Cn1cc2cc(C(F)(F)NO)cc(CCOCC3(c4ccc(F)cc4)CCN(C(=O)[O-])CC3)c2n1 MR,Optimize the molecule Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 to have a higher MR value.,CC(=O)c1c([N+](=O)[O-])nn(CC(=O)N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c1C QED,Optimize the molecule COc1cc(C)c(OC)c(CC2(O)CC2)c1C to have a lower QED value.,CC(=O)C1(Cc2c(C)c(OC)cc(C)c2OC)CC1 @@ -13404,8 +13404,8 @@ AtomNum,"Please generate a molecule with 9 carbon atoms, 1 oxygen atom, and 2 ni BondNum,"The molecule has 16 single bonds, 3 double bonds, 7 rotatable bonds, and 11 aromatic bonds.",CCOC(=O)c1c(NC(=O)COc2c(C)cc(Cl)cc2Cl)sc(C(=O)OC)c1C FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amide group, and 2 halo groups.",CC(C)COc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl AddComponent,Add a hydroxyl to the molecule Cc1nc(=O)cc(C=C[NH+]2CC(C)CC(C)C2)[nH]1.,Cc1nc(=O)cc(C=C[NH+]2CC(C)CC(C)C2O)[nH]1 -SubComponent,Please substitute a Nc1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2n1 in the molecule halo with a nitrile.,N#Cc1ccc(-c2nc3nc(N)ccc3[nH]2)cc1Cl -DelComponent,Modify the molecule halo by removing a O=c1c(C2=[NH+]S(O)(O)c3ccccc3N2)c([O-])c2ccccc2n1NCc1ccccc1Br.,O=c1c(C2=[NH+]S(O)(O)c3ccccc3N2)c([O-])c2ccccc2n1NCc1ccccc1 +SubComponent,Please substitute a halo in the molecule Nc1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2n1 with a nitrile.,N#Cc1ccc(-c2nc3nc(N)ccc3[nH]2)cc1Cl +DelComponent,Modify the molecule O=c1c(C2=[NH+]S(O)(O)c3ccccc3N2)c([O-])c2ccccc2n1NCc1ccccc1Br by removing a halo.,O=c1c(C2=[NH+]S(O)(O)c3ccccc3N2)c([O-])c2ccccc2n1NCc1ccccc1 LogP,Modify the molecule CCC1CCCN(S(=O)(=O)C2CC2)C1 to have a lower LogP value.,CCC1(O)CCCN(S(=O)(=O)C2CC2)C1 MR,Optimize the molecule CS(=O)(=O)N1N=C(c2cccc(O)c2)CC1c1ccccc1 to have a higher MR value.,CC(=O)c1cccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)c1 QED,Modify the molecule O=C(Nc1c[nH]c2ccccc12)N1CCc2ccccc21 to have a lower QED value.,O=C(Nc1c[nH]c2ccccc12)N1CCc2ccc(-c3ccccc3)cc21 @@ -13414,7 +13414,7 @@ BondNum,"Please generate a molecule with 7 single bonds, 1 double bond, 2 rotata FunctionalGroup,"The molecule is composed of 1 halo group, 1 thioether group, and 2 sulfide groups.",Cc1ccnc(SCc2ccsc2Br)n1 AddComponent,Add a amine to the molecule Cc1[nH]c(NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)nc(=O)c1C.,Cc1[nH]c(NC2(N)CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)nc(=O)c1C SubComponent,Substitute a halo in the molecule CCc1c(C)nn(-c2ccc(Br)cc2CCl)c1C with a carboxyl.,CCc1c(C)nn(-c2ccc(C(=O)[OH])cc2CCl)c1C -DelComponent,Modify the molecule nitrile by removing a CC(C#N)CN(C)C(=O)c1ncccc1Br.,CCCN(C)C(=O)c1ncccc1Br +DelComponent,Modify the molecule CC(C#N)CN(C)C(=O)c1ncccc1Br by removing a nitrile.,CCCN(C)C(=O)c1ncccc1Br LogP,Please modify the molecule O=C(CNc1ccccc1N1CCCC1=O)Nc1ccc(F)c(Cl)c1 to increase its LogP value.,O=C1CCCN1c1ccccc1Nc1ccc(F)c(Cl)c1 MR,Please modify the molecule CCN(CC)c1ccc(N(CC(=O)NCCC2=CCCCC2)C(C)=O)c(C)c1 to decrease its MR value.,CCN(CC)c1ccc(CC(=O)NCCC2=CCCCC2)c(C)c1 QED,Modify the molecule OC(Cc1cc(F)cc(F)c1)c1csnn1 to decrease its QED value.,Fc1cc(F)cc(CCc2csnn2)c1 @@ -13431,7 +13431,7 @@ AtomNum,"There is a molecule consisting of 9 carbon atoms, and 3 oxygen atoms.", BondNum,"Please generate a molecule composed of 12 single bonds, 1 double bond, 9 rotatable bonds, and 18 aromatic bonds.",COc1ccc(OCCNC(=O)c2ccnc(Nc3cccc(OC)c3)c2)cc1 FunctionalGroup,"There is a molecule consisting of 2 amide groups, 2 thioether groups, and 3 sulfide groups.",Cc1nnc(C2=C(C(=O)[S-])N3C(=O)C(NC(=O)Cc4csc(NC=O)n4)C3SC2)s1 AddComponent,Add a hydroxyl to the molecule COc1ccc(C(=O)CC2=C(Cl)C=NCC2(C)Cl)c2c1OC1(CCCC1)O2.,COc1ccc(C(=O)CC2=C(Cl)C=NCC2(C)Cl)c2c1OC1(CCC(O)C1)O2 -SubComponent,Please substitute a CCC(O)C[NH+]1CC(C)SC(C)C1 in the molecule hydroxyl with a nitrile.,CCC(C#N)C[NH+]1CC(C)SC(C)C1 +SubComponent,Please substitute a hydroxyl in the molecule CCC(O)C[NH+]1CC(C)SC(C)C1 with a nitrile.,CCC(C#N)C[NH+]1CC(C)SC(C)C1 DelComponent,Please remove a halo from the molecule CCC(=O)c1cc(Cl)ccc1Oc1ncnc2sccc12.,CCC(=O)c1ccccc1Oc1ncnc2sccc12 LogP,Modify the molecule COc1ccc(CCNc2nc(Cl)c3nc(-c4ccco4)oc3n2)cc1 to decrease its LogP value.,COc1ccc(CCNc2nc(Cl)c3nc(-c4ccco4)oc3n2)cc1O MR,Optimize the molecule Cc1ccc(C(=O)N2CC[NH+](CC(O)COCc3cccs3)CC2)s1 to have a lower MR value.,Cc1ccc(C(=O)N2CC[NH+](CCCOCc3cccs3)CC2)s1 @@ -13441,7 +13441,7 @@ BondNum,"There is a molecule composed of 16 single bonds, 2 double bonds, 4 rota FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 hydroxyl group, 1 amide group, and 1 amine group.",C=CC(=O)N(CCc1nn(-c2ccc(OC)c(O)c2)c2c(N)ncnc12)c1ccccc1 AddComponent,Please add a benzene ring to the molecule O=C(Nc1ccccc1)c1ccc(N2CCOC2=O)cc1.,O=C(Nc1cccc(-c2ccccc2)c1)c1ccc(N2CCOC2=O)cc1 SubComponent,Substitute a thiol in the molecule CC(NC(=O)C(S)Cc1ccccc1)C1CC1 with a hydroxyl.,CC(NC(=O)C(O)Cc1ccccc1)C1CC1 -DelComponent,Modify the molecule halo by removing a COc1ccc(CN2CCc3c(Cl)nc(Nc4ccc(N5CCOCC5)cc4CO[Si](C)(C)C(C)(C)C)nc32)cc1.,COc1ccc(CN2CCc3cnc(Nc4ccc(N5CCOCC5)cc4CO[Si](C)(C)C(C)(C)C)nc32)cc1 +DelComponent,Modify the molecule COc1ccc(CN2CCc3c(Cl)nc(Nc4ccc(N5CCOCC5)cc4CO[Si](C)(C)C(C)(C)C)nc32)cc1 by removing a halo.,COc1ccc(CN2CCc3cnc(Nc4ccc(N5CCOCC5)cc4CO[Si](C)(C)C(C)(C)C)nc32)cc1 LogP,Modify the molecule CC(C)(C[NH2+]Cc1ccccc1)COc1cc(Cl)ccc1[N+](=O)[O-] to have a lower LogP value.,CC(C)(C[NH2+]Cc1ccccc1)COc1cc(S)ccc1[N+](=O)[O-] MR,Please optimize the molecule CCCC1CCC(C#N)C(S(=O)CC)C1 to have a higher MR value.,CC(=O)C1CCC(CCC)CC1S(=O)CC QED,Optimize the molecule Nc1cnn(CCc2cnoc2)c1 to have a lower QED value.,c1cnn(CCc2cnoc2)c1 @@ -13449,7 +13449,7 @@ AtomNum,"The molecule contains 10 carbon atoms, 1 oxygen atom, and 7 nitrogen at BondNum,"There is a molecule with 20 single bonds, 1 double bond, 7 rotatable bonds, and 6 aromatic bonds.",C[NH+]=C(NCC1(c2cccc(F)c2)CC1)NC(C)COC1CCOC1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 hydroxyl group, 1 amine group, and 1 nitrile group.",CC(O)CN(C)c1cccc(C#N)c1N AddComponent,Add a hydroxyl to the molecule CC(C)(C)[Si](OC1CCN(C(=O)OCc2ccccc2)C1CO)(c1ccccc1)c1ccccc1.,CC(C)(C)[Si](OC1CCN(C(=O)OCc2ccccc2)C1(O)CO)(c1ccccc1)c1ccccc1 -SubComponent,Substitute a CCS(=O)(=O)c1ccc(NCc2ccc(O)c(Cl)c2)cc1 in the molecule hydroxyl with a aldehyde.,CC(=O)c1ccc(CNc2ccc(S(=O)(=O)CC)cc2)cc1Cl +SubComponent,Substitute a hydroxyl in the molecule with a aldehyde.,CC(=O)c1ccc(CNc2ccc(S(=O)(=O)CC)cc2)cc1Cl DelComponent,Remove a amide from the molecule Cc1cscc1CN1C(=O)C2CCCCN2C(=O)C1C.,Cc1cscc1C1C2CCCN1C(=O)C2C LogP,Please modify the molecule N#Cc1ccc(C(=O)N2CCc3[nH+]cc(Cn4cccn4)n3CC2)cc1 to increase its LogP value.,O=C(c1ccccc1)N1CCc2[nH+]cc(Cn3cccn3)n2CC1 MR,Please modify the molecule CCCC(C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCO to increase its MR value.,CC(=O)CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)NC(C)CCC @@ -13468,7 +13468,7 @@ BondNum,"Please generate a molecule consisting 8 single bonds, 1 double bond, 3 FunctionalGroup,There is a molecule composed of and 1 hydroxyl group.,Cn1nc(CC2(CO)CC[NH2+]CC2)c2ccccc21 AddComponent,Add a hydroxyl to the molecule COc1c(C)cc(P(C2=CC=CC2C(C)P(C2CCCCC2)C2CCCCC2)c2cc(C)c(OC)c(C)c2)cc1C.,COc1c(C)cc(P(C2=CC=CC2C(C)P(C2CCCCC2)C2CCCCC2)c2cc(C)c(OC)c(CO)c2)cc1C SubComponent,Please substitute a halo in the molecule O=C([O-])c1nc2cccc(Cl)n2c1Cl with a nitrile.,N#Cc1cccc2nc(C(=O)[O-])c(Cl)n12 -DelComponent,Please remove a CCCONc1nc(C#CC2(O)CCCCC2)nc2c1ncn2C1OC(CO)C(O)C1O from the molecule amine.,CCCOc1nc(C#CC2(O)CCCCC2)nc2c1ncn2C1OC(CO)C(O)C1O +DelComponent,Please remove a amine from the molecule CCCONc1nc(C#CC2(O)CCCCC2)nc2c1ncn2C1OC(CO)C(O)C1O.,CCCOc1nc(C#CC2(O)CCCCC2)nc2c1ncn2C1OC(CO)C(O)C1O LogP,Optimize the molecule N#Cc1ncccc1NCCOC1CCCC1 to have a higher LogP value.,N#Cc1ncc(-c2ccccc2)cc1NCCOC1CCCC1 MR,Modify the molecule CCCCc1ccccc1NS(=O)(=O)c1cccc2cccnc12 to decrease its MR value.,CCCCNS(=O)(=O)c1cccc2cccnc12 QED,Please modify the molecule Cc1cc(Nc2nccc(-c3ccc(I)nc3)n2)ccc1N1CC2CC1C[NH+]2C to increase its QED value.,Cc1cc(Nc2nccc(-c3ccc(NO)nc3)n2)ccc1N1CC2CC1C[NH+]2C @@ -13476,8 +13476,8 @@ AtomNum,"The molecule contains 11 carbon atoms, 2 oxygen atoms, and 5 nitrogen a BondNum,"The molecule is composed of 21 single bonds, 3 double bonds, 2 rotatable bonds, and 10 aromatic bonds.",CC1CCc2c(sc3ncn(C4CCN(C(=O)C5CC(=O)N(C)C5)CC4)c(=O)c23)C1 FunctionalGroup,"There is a molecule with 1 benzene ring group, and 4 halo groups.",C=C1C(c2cc(C(F)(F)F)ccc2C)CCCN1N=C(C)Br AddComponent,Please add a hydroxyl to the molecule C=CC(=O)OC(CC)OC(=O)C(=O)OC(CC)OC(=O)C=C.,C=CC(=O)OC(CC)OC(=O)C(=O)OC(O)(CC)OC(=O)C=C -SubComponent,Modify the molecule hydroxyl by substituting a CCCC(=O)OCN(C(=O)C(NC(=O)C1CCCC[NH+]1C)C(C)CC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)C(=O)NNC(=O)OCCSSCC(NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)[O-])NC(=O)NCCCCC(NC(C)=O)C(=O)[O-])C(=O)[O-])cs1)C(C)C with a nitro.,CCCC(=O)OCN(C(=O)C(NC(=O)C1CCCC[NH+]1C)C(C)CC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(NO)cc2)CC(C)C(=O)NNC(=O)OCCSSCC(NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)[O-])NC(=O)NCCCCC(NC(C)=O)C(=O)[O-])C(=O)[O-])cs1)C(C)C -DelComponent,Remove a CN1C(=O)C2NC(CC(=O)c3ccc(Br)cc3)C(Br)[NH2+]C2N(C)C1=O from the molecule amine.,CN1C(=O)C2C(CC(=O)c3ccc(Br)cc3)C(Br)[NH2+]C2N(C)C1=O +SubComponent,Modify the molecule CCCC(=O)OCN(C(=O)C(NC(=O)C1CCCC[NH+]1C)C(C)CC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)C(=O)NNC(=O)OCCSSCC(NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)[O-])NC(=O)NCCCCC(NC(C)=O)C(=O)[O-])C(=O)[O-])cs1)C(C)C by substituting a hydroxyl with a nitro.,CCCC(=O)OCN(C(=O)C(NC(=O)C1CCCC[NH+]1C)C(C)CC)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(NO)cc2)CC(C)C(=O)NNC(=O)OCCSSCC(NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)[O-])NC(=O)NCCCCC(NC(C)=O)C(=O)[O-])C(=O)[O-])cs1)C(C)C +DelComponent,Remove a amine from the molecule CN1C(=O)C2NC(CC(=O)c3ccc(Br)cc3)C(Br)[NH2+]C2N(C)C1=O.,CN1C(=O)C2C(CC(=O)c3ccc(Br)cc3)C(Br)[NH2+]C2N(C)C1=O LogP,Please modify the molecule CC(C)CC(=O)N(CC(=O)[O-])c1ccc(F)c(F)c1 to decrease its LogP value.,CC(C)CC(=O)N(CC(=O)[O-])c1cccc(F)c1 MR,Optimize the molecule C[NH2+]C(c1cccc(OC2CC2)c1)c1ccc(C)cc1Cl to have a higher MR value.,C[NH2+]C(c1cccc(OC2CC2)c1)c1ccc(C)cc1NO QED,Please modify the molecule C[Si](C)C1(n2ccc(N)nc2=O)CC(O)C(COC(C)(C)C)O1 to increase its QED value.,C[Si](C)C1(n2cccnc2=O)CC(O)C(COC(C)(C)C)O1 @@ -13503,8 +13503,8 @@ AtomNum,"The molecule consists of 18 carbon atoms, 2 nitrogen atoms, and 1 chlor BondNum,"Please generate a molecule with 19 single bonds, 4 double bonds, 9 rotatable bonds, and 18 aromatic bonds.",CCc1cccc(C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amine group, and 1 sulfone group.",CCC(C)Oc1cccc(NC(C)C2CCS(=O)(=O)CC2)c1 AddComponent,Please add a aldehyde to the molecule COc1cc(OC)cc(-c2cc(CCCNC(=O)C(Cc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)NC(=O)OCC3c4ccccc4-c4ccccc43)c(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1.,COc1cc(OC)cc(-c2cc(CCCNC(=O)C(Cc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c(CC=O)n3)NC(=O)OCC3c4ccccc4-c4ccccc43)c(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1 -SubComponent,Please substitute a CC(=O)Nc1nc(C)c(C(COc2cccc(C(F)(F)F)n2)OC(C)=O)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1 in the molecule halo with a nitro.,CC(=O)Nc1nc(C)c(C(COc2cccc(C(F)(F)NO)n2)OC(C)=O)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1 -DelComponent,Modify the molecule halo by removing a CC(I)(OC[NH3+])[Si](C)(C)C.,CC(OC[NH3+])[Si](C)(C)C +SubComponent,Please substitute a halo in the molecule CC(=O)Nc1nc(C)c(C(COc2cccc(C(F)(F)F)n2)OC(C)=O)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1 with a nitro.,CC(=O)Nc1nc(C)c(C(COc2cccc(C(F)(F)NO)n2)OC(C)=O)c(C2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1 +DelComponent,Modify the molecule CC(I)(OC[NH3+])[Si](C)(C)C by removing a halo.,CC(OC[NH3+])[Si](C)(C)C LogP,Modify the molecule CC[NH2+]C(c1ccc(CC)c(CC)c1)C1CCOC1CC to have a lower LogP value.,CC[NH2+]C(C(C)CC)C1CCOC1CC MR,Modify the molecule CC(=O)OCC(C)CN(C(C)=O)c1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I to have a lower MR value.,CC(=O)OCC(C)CN(C(C)=O)c1c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)cc(C(=O)NCC(COC(C)=O)OC(C)=O)c1I QED,Optimize the molecule CCCNC(=O)c1ccc(Cl)cc1NC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(=O)Nc3ccc(C)cc3F)cc2C)CC1 to have a lower QED value.,CCCNC(=O)c1ccc(S)cc1NC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(=O)Nc3ccc(C)cc3F)cc2C)CC1 @@ -13522,7 +13522,7 @@ BondNum,"The molecule consists of 3 single bonds, 2 double bonds, 2 rotatable bo FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, 1 halo group, and 1 sulfide group.",O=C(COc1ccccc1F)N(CCc1cccs1)Cc1ccco1 AddComponent,Please add a carboxyl to the molecule O=c1nc[nH]c(NC2COCC2O)c1I.,O=C(O)C1(Nc2[nH]cnc(=O)c2I)COCC1O SubComponent,Please substitute a halo in the molecule CN(C)c1cc(C2(C[NH3+])CCCCC2)cc(F)c1F with a nitrile.,CN(C)c1cc(C2(C[NH3+])CCCCC2)cc(C#N)c1F -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4OC)n3C)cc2)cc1.,CONC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2C)cc1 +DelComponent,Modify the molecule COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4OC)n3C)cc2)cc1 by removing a benzene ring.,CONC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2C)cc1 LogP,Modify the molecule COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C)cc(C)c1 to decrease its LogP value.,COCn1nnnc1SCC(=O)Nc1cc(C)cc(C)c1 MR,Please optimize the molecule CC(C)Oc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12 to have a lower MR value.,CC(C)Oc1cc(N2CCCCC2)nc2sc(C(N)=O)c(N)c12 QED,Modify the molecule CNC(=O)C(CCc1ccccc1)NC(=O)N(CC(=O)OC)CC(C)C to have a lower QED value.,CNC(=O)C(CCc1ccc(-c2ccccc2)cc1)NC(=O)N(CC(=O)OC)CC(C)C @@ -13530,7 +13530,7 @@ AtomNum,"Please generate a molecule with 16 carbon atoms, 3 oxygen atoms, 1 nitr BondNum,"Please generate a molecule with 12 single bonds, 1 triple bond, 5 rotatable bonds, and 6 aromatic bonds.",COc1cc(C[NH2+]C(C)(C)C)ccc1OC(C)C#N FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amine group, and 1 halo group.",Cc1ccccc1OCc1c(N)cccc1Cl AddComponent,Modify the molecule C[NH+]=C1N(C)C(C)CC1(c1ccccc1)c1ccccc1 by adding a hydroxyl.,C[NH+]=C1N(C)C(C)CC1(c1ccccc1)c1ccc(O)cc1 -SubComponent,Please substitute a COc1ccc(C(=O)Nc2nc(CC(=O)[O-])cs2)cc1Br in the molecule halo with a thiol.,COc1ccc(C(=O)Nc2nc(CC(=O)[O-])cs2)cc1S +SubComponent,Please substitute a halo in the molecule COc1ccc(C(=O)Nc2nc(CC(=O)[O-])cs2)cc1Br with a thiol.,COc1ccc(C(=O)Nc2nc(CC(=O)[O-])cs2)cc1S DelComponent,Remove a amine from the molecule Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Br)cc2)n1.,Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(C(=S)NC(=O)COc3ccc(Br)cc3Br)cc2)n1 LogP,Modify the molecule Cc1ccccc1CSCC(=O)NCc1ccc(OC2CC[NH+](C)CC2)cc1 to decrease its LogP value.,Cc1ccccc1CSCC(=O)NCc1ccc(OC2CC[NH+](C)C(O)C2)cc1 MR,Modify the molecule CC(F)(F)Nc1ccc2c(c1)C1OCCC1C(C1CCCCC1)N2 to have a higher MR value.,CC(F)(C#N)Nc1ccc2c(c1)C1OCCC1C(C1CCCCC1)N2 @@ -13548,7 +13548,7 @@ AtomNum,"There is a molecule consisting of 17 carbon atoms, 7 oxygen atoms, 1 ni BondNum,"The molecule has 9 single bonds, 2 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",CC(=O)N(C(=O)Cc1cc(Br)ccc1F)c1ccc(N)cc1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 2 amide groups, 1 thioether group, and 1 sulfide group.",Cc1ccc(-n2nnnc2SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1 AddComponent,Modify the molecule O=C1CCN(C(=O)OCc2cccc(Br)c2)CC1 by adding a amine.,NC1CC(=O)CCN1C(=O)OCc1cccc(Br)c1 -SubComponent,Substitute a O=C(c1cc(C2CC2)nc2ccc(F)cc12)N1CCC(O)C1 in the molecule halo with a thiol.,O=C(c1cc(C2CC2)nc2ccc(S)cc12)N1CCC(O)C1 +SubComponent,Substitute a halo in the molecule with a thiol.,O=C(c1cc(C2CC2)nc2ccc(S)cc12)N1CCC(O)C1 DelComponent,Modify the molecule Cc1cccc2sc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)nc12 by removing a amide.,Cc1cccc2sc(-c3ccc(N4CCCC4=O)cc3)nc12 LogP,Optimize the molecule CCCCOc1ccc(NC(=O)C=Cc2cccc3ccccc23)cc1 to have a higher LogP value.,CCCCOc1ccc(NC(=O)C=Cc2cccc3c(-c4ccccc4)cccc23)cc1 MR,Please optimize the molecule CCC1(CO)CC[NH+](CC=Cc2ccccc2OC)CC1 to have a lower MR value.,CCC1(CO)CC[NH+](CC=COC)CC1 @@ -13557,7 +13557,7 @@ AtomNum,"Please generate a molecule composed of 12 carbon atoms, 1 oxygen atom, BondNum,"Please generate a molecule consisting 13 single bonds, 1 double bond, 6 rotatable bonds, and 17 aromatic bonds.",O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCOCC1 FunctionalGroup,"There is a molecule consisting of 3 benzene ring groups, 5 amide groups, and 2 halo groups.",Cc1cccc(C(=O)Nc2cc(NC(=O)C(C)NC(=O)C3CC[NH+](C(C)C(=O)Nc4cc(C(=O)N5CCOCC5)ccc4Cl)CC3)ccc2F)c1 AddComponent,Please add a hydroxyl to the molecule C[NH+]=C(NCc1ccc(F)c(C[NH+](C)C)c1)NCc1ccc(C)cc1OCCOC.,C[NH+]=C(NCc1ccc(F)c(C[NH+](C)CO)c1)NCc1ccc(C)cc1OCCOC -SubComponent,Please substitute a CCC(=O)N1CCC(N(C(=O)NC2CC=C(Cl)S2)C2CCCCCC2)CC1 in the molecule halo with a thiol.,CCC(=O)N1CCC(N(C(=O)NC2CC=C(S)S2)C2CCCCCC2)CC1 +SubComponent,Please substitute a halo in the molecule CCC(=O)N1CCC(N(C(=O)NC2CC=C(Cl)S2)C2CCCCCC2)CC1 with a thiol.,CCC(=O)N1CCC(N(C(=O)NC2CC=C(S)S2)C2CCCCCC2)CC1 DelComponent,Please remove a benzene ring from the molecule CCc1nn2c(c1C1CC[NH+](CCC(NC(=O)NC3CCCC3)c3ccccc3)CC1)CCCC2.,CCc1nn2c(c1C1CC[NH+](CCCNC(=O)NC3CCCC3)CC1)CCCC2 LogP,Please modify the molecule N#CC1CCC(NC(=O)NC2CCCc3cn[nH]c32)C1 to increase its LogP value.,O=C(NC1CCCC1)NC1CCCc2cn[nH]c21 MR,Modify the molecule COc1cc(C=NNC(=O)C(=O)NCc2ccc(C)cc2)cc(I)c1OCC(=O)Nc1ccccc1 to decrease its MR value.,CC(=O)c1cc(C=NNC(=O)C(=O)NCc2ccc(C)cc2)cc(OC)c1OCC(=O)Nc1ccccc1 @@ -13566,7 +13566,7 @@ AtomNum,"There is a molecule with 11 carbon atoms, 3 oxygen atoms, and 1 nitroge BondNum,"The molecule is composed of 20 single bonds, and 4 rotatable bonds.",C1CCC(COCC2CCC3(CCCC3)O2)[NH2+]C1 FunctionalGroup,Please generate a molecule composed of and 1 sulfide group.,CCCC([NH3+])c1noc(-c2cccs2)n1 AddComponent,Modify the molecule CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cc(I)c(OCc4ccccc4)c(I)c3)C2=O)c1 by adding a nitrile.,CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3cc(I)c(OC(C#N)c4ccccc4)c(I)c3)C2=O)c1 -SubComponent,Modify the molecule halo by substituting a Cc1ccc(Cl)c2cc(C(C)C[NH3+])n(C)c12 with a nitro.,Cc1ccc(NO)c2cc(C(C)C[NH3+])n(C)c12 +SubComponent,Modify the molecule Cc1ccc(Cl)c2cc(C(C)C[NH3+])n(C)c12 by substituting a halo with a nitro.,Cc1ccc(NO)c2cc(C(C)C[NH3+])n(C)c12 DelComponent,Remove a amide from the molecule CC1C[NH+]2CCCC2CN1C(=O)C1(C[NH3+])CCOCC1.,CC1C[NH+]2CCCC2C1C([NH3+])C1CCOC1 LogP,Modify the molecule Cc1nc2ccc(CCNC(=O)C([NH3+])CO)cc2o1 to increase its LogP value.,Cc1nc2ccc(CCNC(=O)C([NH3+])CC#N)cc2o1 MR,Modify the molecule CC(C)(C)ON(C=O)CCNc1nc(Cl)ncc1[N+](=O)[O-] to increase its MR value.,CC(C)(Cc1ccccc1)ON(C=O)CCNc1nc(Cl)ncc1[N+](=O)[O-] @@ -13575,7 +13575,7 @@ AtomNum,"The molecule contains 8 carbon atoms, 1 oxygen atom, and 2 sulfur atoms BondNum,"There is a molecule consisting of 20 single bonds, 1 double bond, 1 triple bond, 5 rotatable bonds, and 6 aromatic bonds.",Cc1nc(OCC(=O)NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amide group, 1 amine group, 1 halo group, and 1 sulfone group.",COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C)cc1 AddComponent,Please add a benzene ring to the molecule CC(C)COc1cc(F)ccc1N.,CC(C)COc1c(N)ccc(F)c1-c1ccccc1 -SubComponent,Modify the molecule halo by substituting a O=C(c1ccc(F)cc1F)C1CC[NH+](CCC2CCC(NC(=O)N3CCCC3)CC2)CC1 with a nitro.,ONc1ccc(C(=O)C2CC[NH+](CCC3CCC(NC(=O)N4CCCC4)CC3)CC2)c(F)c1 +SubComponent,Modify the molecule O=C(c1ccc(F)cc1F)C1CC[NH+](CCC2CCC(NC(=O)N3CCCC3)CC2)CC1 by substituting a halo with a nitro.,ONc1ccc(C(=O)C2CC[NH+](CCC3CCC(NC(=O)N4CCCC4)CC3)CC2)c(F)c1 DelComponent,Modify the molecule COc1ccc2ccnc(NC(C)CCC(=O)[O-])c2c1 by removing a amine.,COc1ccc2ccnc(C(C)CCC(=O)[O-])c2c1 LogP,Please modify the molecule CCNc1ncnc(NCCc2ccc(OC)cc2)c1C to increase its LogP value.,CCNc1ncnc(CCc2ccc(OC)cc2)c1C MR,Please optimize the molecule CNS(=O)(=O)CCNC(=O)NCC1(C(=O)[O-])CCC1 to have a lower MR value.,CS(=O)(=O)CCNC(=O)NCC1(C(=O)[O-])CCC1 @@ -13584,7 +13584,7 @@ AtomNum,"Please generate a molecule consisting 10 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule with 19 single bonds, 1 double bond, 8 rotatable bonds, and 11 aromatic bonds.",C[NH+](C)CCN(Cc1ccc(F)cc1)C(=O)NCCc1nnc2n1CCCCC2 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 amide group.",CCCc1cc(=O)n2[nH]c(NC(=O)c3ccc(C)cc3)nc2n1 AddComponent,Please add a hydroxyl to the molecule [NH3+]CCNc1cnn(-c2ccccc2F)c1C1CCC1.,[NH3+]CCNc1cnn(-c2ccccc2F)c1C1(O)CCC1 -SubComponent,Modify the molecule halo by substituting a NNC(c1cccc(C(F)(F)F)c1)C1C2C3CCC(C3)C21 with a nitro.,NNC(c1cccc(C(F)(F)NO)c1)C1C2C3CCC(C3)C21 +SubComponent,Modify the molecule NNC(c1cccc(C(F)(F)F)c1)C1C2C3CCC(C3)C21 by substituting a halo with a nitro.,NNC(c1cccc(C(F)(F)NO)c1)C1C2C3CCC(C3)C21 DelComponent,Remove a halo from the molecule COc1ccc(-n2ncc(C(=O)N3CCOCC3)c2C(F)(F)F)nn1.,COc1ccc(-n2ncc(C(=O)N3CCOCC3)c2C(F)F)nn1 LogP,Optimize the molecule CCS(=O)(=O)c1ccc(N(Cc2ccccc2)C(=O)[O-])cc1 to have a lower LogP value.,NCCS(=O)(=O)c1ccc(N(Cc2ccccc2)C(=O)[O-])cc1 MR,Optimize the molecule COC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1C to have a higher MR value.,COC(=O)c1ccc(O)c(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1C @@ -13593,7 +13593,7 @@ AtomNum,"Please generate a molecule consisting 23 carbon atoms, 3 oxygen atoms, BondNum,"Please generate a molecule composed of 21 single bonds, 1 double bond, 3 rotatable bonds, and 5 aromatic bonds.",Cn1cc(C(=O)NC2CCC3CCCC3C2)c(C2CCC[NH2+]C2)n1 FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 amide group, 2 halo groups, 2 thioether groups, and 1 sulfide group.",CC(SCc1ccccc1)C(=O)NN=Cc1c(F)cccc1Cl AddComponent,Add a hydroxyl to the molecule C[NH+]=C(NCCS(=O)(=O)c1ccccc1)NCc1sccc1C.,C[NH+]=C(NCCS(=O)(=O)c1ccccc1)NCc1scc(O)c1C -SubComponent,Substitute a CN1CC[NH2+]C(c2ccncc2)c2cc(F)ccc21 in the molecule halo with a hydroxyl.,CN1CC[NH2+]C(c2ccncc2)c2cc(O)ccc21 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CN1CC[NH2+]C(c2ccncc2)c2cc(O)ccc21 DelComponent,Remove a hydroxyl from the molecule CC(C)n1nnnc1SCCCCCO.,CCCCCSc1nnnn1C(C)C LogP,Optimize the molecule O=C(CCC1CCC(=O)N1)NCc1ccccc1 to have a lower LogP value.,CNC(=O)CCC1CCC(=O)N1 MR,Modify the molecule O=C([O-])C=Cc1cc(C[NH+]2CCOCC2)ccc1F to have a higher MR value.,CC(=O)c1ccc(C[NH+]2CCOCC2)cc1C=CC(=O)[O-] @@ -13611,8 +13611,8 @@ AtomNum,"There is a molecule composed of 13 carbon atoms, 2 oxygen atoms, 4 nitr BondNum,"The molecule has 12 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",CSc1cccc(NC(=O)c2cnn(C(C)C)c2C(F)(F)F)c1 FunctionalGroup,"The molecule contains 1 aldehyde group, and 1 amide group.",CCN1C(=O)COc2ccc(-c3nc4cc(C)ccn4c3C=O)cc21 AddComponent,Add a benzene ring to the molecule COc1ccc(CCc2nc(-c3cccc(N)c3)n[nH]2)cc1.,COc1ccc(CCc2nc(-c3ccc(-c4ccccc4)c(N)c3)n[nH]2)cc1 -SubComponent,Modify the molecule halo by substituting a COC(=O)C(C)S(=O)(=O)Nc1ccc(Br)c2ccccc12 with a nitro.,COC(=O)C(C)S(=O)(=O)Nc1ccc(NO)c2ccccc12 -DelComponent,Please remove a CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1ccc(C)cc1)CS2 from the molecule benzene ring.,CCc1c(C)nc2n(c1=O)C(CC(=O)NC)CS2 +SubComponent,Modify the molecule COC(=O)C(C)S(=O)(=O)Nc1ccc(Br)c2ccccc12 by substituting a halo with a nitro.,COC(=O)C(C)S(=O)(=O)Nc1ccc(NO)c2ccccc12 +DelComponent,Please remove a benzene ring from the molecule CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1ccc(C)cc1)CS2.,CCc1c(C)nc2n(c1=O)C(CC(=O)NC)CS2 LogP,Please optimize the molecule Cc1nc(C)c(CC(=O)N2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)s1 to have a higher LogP value.,Cc1nc(C)c(CC(=O)N2CCCc3(nccc-3)Oc3ccccc3OCC2)s1 MR,Please modify the molecule Nc1nc(CCO)ccc1C(=O)[O-] to increase its MR value.,Nc1nc(CCC(=O)[OH])ccc1C(=O)[O-] QED,Optimize the molecule CCCCC([NH2+]C)(C(C)=O)c1ccccc1Cl to have a lower QED value.,CCCCC([NH2+]C)(C(C)=O)c1ccccc1 @@ -13621,7 +13621,7 @@ BondNum,"The molecule is composed of 14 single bonds, 5 rotatable bonds, and 6 a FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 ketone group, 1 amide group, and 1 halo group.",CC(=O)c1cccc(NC(=O)c2cc3cc(F)ccc3[nH]2)c1 AddComponent,Modify the molecule N#Cc1cccc(C2(C(=O)Cl)CC2)c1 by adding a amine.,N#Cc1cccc(C2(C(=O)Cl)CC2)c1N SubComponent,Please substitute a halo in the molecule CCOC(=O)c1c(COC(=O)c2ccc(C(C)(C)C)cc2)nc2cc(Cl)c(Cl)cc2[n+]1[O-] with a hydroxyl.,CCOC(=O)c1c(COC(=O)c2ccc(C(C)(C)C)cc2)nc2cc(O)c(Cl)cc2[n+]1[O-] -DelComponent,Modify the molecule benzene ring by removing a CCC(C)C(NC(=O)CSc1ccccc1Cl)C(N)=O.,CCC(C)C(NC(=O)CSCl)C(N)=O +DelComponent,Modify the molecule CCC(C)C(NC(=O)CSc1ccccc1Cl)C(N)=O by removing a benzene ring.,CCC(C)C(NC(=O)CSCl)C(N)=O LogP,Please modify the molecule O=c1[nH]ccnc1NCC1CCCC[NH+]1CCn1nc2c(cc1=O)CCCC2 to increase its LogP value.,O=c1[nH]ccnc1CC1CCCC[NH+]1CCn1nc2c(cc1=O)CCCC2 MR,Modify the molecule CCC(=O)c1cc(F)c(OCC2CN(C(=O)c3cccc(Br)n3)CCO2)c(F)c1 to have a higher MR value.,CCC(=O)c1ccc(OCC2CN(C(=O)c3cccc(Br)n3)CCO2)c(F)c1 QED,Please modify the molecule CC(C)(C)OC(=O)NC1CC=CCNC1=O to decrease its QED value.,CC(C)(C)OC(=O)NC1C=CC1 @@ -13630,7 +13630,7 @@ BondNum,"Please generate a molecule consisting 11 single bonds, 3 rotatable bond FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 ester group, and 1 amine group.",CCOC(=O)c1cnc2c(OC)cccc2c1Nc1ccc(Oc2ccccc2)cc1 AddComponent,Please add a aldehyde to the molecule CCN(CC)c1noc(CCCCC(=O)[O-])n1.,CCN(CC)c1noc(C(CC=O)CCCC(=O)[O-])n1 SubComponent,Please substitute a halo in the molecule COc1cccc(C(=O)COC(=O)C2CC(=O)N(c3ccc(Br)cc3)C2)c1 with a thiol.,COc1cccc(C(=O)COC(=O)C2CC(=O)N(c3ccc(S)cc3)C2)c1 -DelComponent,Remove a Nc1[nH]ncc1C(=O)NCc1ccc(Cl)cc1 from the molecule benzene ring.,Nc1[nH]ncc1C(=O)NCCl +DelComponent,Remove a benzene ring from the molecule Nc1[nH]ncc1C(=O)NCc1ccc(Cl)cc1.,Nc1[nH]ncc1C(=O)NCCl LogP,Modify the molecule C[NH2+]CCc1cc(C)sc1Cl to have a lower LogP value.,C[NH2+]CCc1csc(C)c1 MR,Please modify the molecule O=C(COC(=O)c1cc2c(s1)CCCCC2)NCCOc1ccccc1 to increase its MR value.,O=C(COC(=O)c1cc2c(s1)CCCCC2)NCCOc1cccc(-c2ccccc2)c1 QED,Modify the molecule CC1(CNC(=O)NC(CCC(=O)[O-])Cc2ccccc2)CCOC1C1CC1 to have a higher QED value.,CC(CCC(=O)[O-])NC(=O)NCC1(C)CCOC1C1CC1 @@ -13639,7 +13639,7 @@ BondNum,"The molecule consists of 10 single bonds, 3 rotatable bonds, and 12 aro FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ester group, and 1 amide group.",COC(=O)c1ccc(CCCCN2CCOc3ccccc3C2=O)cc1 AddComponent,Please add a amine to the molecule O=C([O-])C1CCCC1C(=O)NC1CC[NH+]2CCCC2C1.,NC1(NC(=O)C2CCCC2C(=O)[O-])CC[NH+]2CCCC2C1 SubComponent,Please substitute a halo in the molecule O=C([O-])c1ccncc1NCCc1ccccc1F with a hydroxyl.,O=C([O-])c1ccncc1NCCc1ccccc1O -DelComponent,Please remove a CC(C)(C)C1NC(=O)C(C)(C2CC2)N(CCC2CC2)C1=O from the molecule amide.,CC(C)(C)C1(C2(C)CC2)C(=O)N1CCC1CC1 +DelComponent,Please remove a amide from the molecule CC(C)(C)C1NC(=O)C(C)(C2CC2)N(CCC2CC2)C1=O.,CC(C)(C)C1(C2(C)CC2)C(=O)N1CCC1CC1 LogP,Optimize the molecule Fc1cnc(F)c(-c2c(Cl)cccc2Cl)c1 to have a lower LogP value.,Fc1cnc(F)c(-c2ccccc2Cl)c1 MR,Please optimize the molecule CCCn1cncc1C[NH2+]C(C)CO to have a higher MR value.,CC(=O)CC(C)[NH2+]Cc1cncn1CCC QED,Modify the molecule CC(NC(=O)[O-])c1ncc(-c2ccnc(C(F)(F)F)c2)cc1F to increase its QED value.,CC(NC(=O)[O-])c1ncc(-c2ccnc(C(F)F)c2)cc1F @@ -13666,7 +13666,7 @@ BondNum,"There is a molecule consisting of 8 single bonds, 3 rotatable bonds, an FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 amine group, 3 halo groups, and 2 sulfone groups.",Cc1ccnc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)n1 AddComponent,Modify the molecule CC(C)(CCO)CN1C(=O)C2CCCC2C1=O by adding a hydroxyl.,CC(C)(CCO)CN1C(=O)C2CCC(O)C2C1=O SubComponent,Substitute a halo in the molecule COc1ccccc1CCC(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1 with a nitrile.,COc1ccccc1CCC(=O)N1CC[NH+](Cc2cccc(C#N)c2)CC1 -DelComponent,Modify the molecule benzene ring by removing a CCC(=O)NCCOc1cccc2ncnc(Nc3ccc(O)c(Cl)c3)c12.,CCC(=O)NCCOc1cccc2ncnc(N(O)Cl)c12 +DelComponent,Modify the molecule CCC(=O)NCCOc1cccc2ncnc(Nc3ccc(O)c(Cl)c3)c12 by removing a benzene ring.,CCC(=O)NCCOc1cccc2ncnc(N(O)Cl)c12 LogP,Modify the molecule CC1C([NH3+])C=C(C(=O)OC(c2ccccc2)c2ccccc2)OC1C(O)C(O)CO to decrease its LogP value.,CC1C([NH3+])C=C(C(=O)OCc2ccccc2)OC1C(O)C(O)CO MR,Modify the molecule Cc1nc2ccccc2nc1Cn1nnc(-c2ccc(Br)cc2)n1 to decrease its MR value.,Cc1nc2ccccc2nc1Cn1nnc(-c2ccc(C#N)cc2)n1 QED,Please modify the molecule CCCC(C)NC(=O)CN(C)S(=O)(=O)N(C)C to decrease its QED value.,CCCC(C)NC(=O)CN(CO)S(=O)(=O)N(C)C @@ -13674,8 +13674,8 @@ AtomNum,"There is a molecule composed of 26 carbon atoms, 5 oxygen atoms, 1 nitr BondNum,"Please generate a molecule composed of 15 single bonds, 2 double bonds, 2 rotatable bonds, and 12 aromatic bonds.",Cc1cccc(C(=O)N2CCC3(CC2)CC(c2cccnc2)C(=O)N3)c1 FunctionalGroup,Please generate a molecule with and 1 sulfone group.,CCS(=O)(=O)N1CCCC1c1cc(C)no1 AddComponent,Modify the molecule Cc1cc(C)c(C[NH+](C)CC2CC[NH2+]CC2)cc1C by adding a benzene ring.,Cc1cc(C)c(C[NH+](C)CC2(c3ccccc3)CC[NH2+]CC2)cc1C -SubComponent,Substitute a Cn1cc(C[NH+](C)Cc2coc(-c3cccc(F)c3)n2)cn1 in the molecule halo with a hydroxyl.,Cn1cc(C[NH+](C)Cc2coc(-c3cccc(O)c3)n2)cn1 -DelComponent,Modify the molecule halo by removing a CC1(C)ONC(c2ccc(F)cc2)(c2ccc(F)cc2)C1(c1cn(-c2cccc(C(F)(F)F)c2)cn1)c1cn(-c2cccc(C(F)(F)F)c2)cn1.,CC1(C)ONC(c2ccccc2)(c2ccc(F)cc2)C1(c1cn(-c2cccc(C(F)(F)F)c2)cn1)c1cn(-c2cccc(C(F)(F)F)c2)cn1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,Cn1cc(C[NH+](C)Cc2coc(-c3cccc(O)c3)n2)cn1 +DelComponent,Modify the molecule CC1(C)ONC(c2ccc(F)cc2)(c2ccc(F)cc2)C1(c1cn(-c2cccc(C(F)(F)F)c2)cn1)c1cn(-c2cccc(C(F)(F)F)c2)cn1 by removing a halo.,CC1(C)ONC(c2ccccc2)(c2ccc(F)cc2)C1(c1cn(-c2cccc(C(F)(F)F)c2)cn1)c1cn(-c2cccc(C(F)(F)F)c2)cn1 LogP,Please optimize the molecule CCC(Nc1c(C)cccc1Cl)c1ccc(O)cc1 to have a lower LogP value.,CCC(c1ccc(O)cc1)N(C)Cl MR,Modify the molecule COc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)CCCC4)c(OC)c1 to increase its MR value.,COc1cc(OC)c(-n2c(=O)c3c4c(sc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)CCCC4)cc1N QED,Please optimize the molecule Cc1ccc(NCC2OCCc3ccccc32)cc1 to have a lower QED value.,CNCC1OCCc2ccccc21 @@ -13683,7 +13683,7 @@ AtomNum,"Please generate a molecule composed of 28 carbon atoms, 6 oxygen atoms, BondNum,"Please generate a molecule composed of 13 single bonds, 2 double bonds, 8 rotatable bonds, and 17 aromatic bonds.",CCOC(=O)COc1ccc(-c2nnn(CC(=O)Nc3c(C)cccc3C)n2)cc1 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amide group, 1 halo group, and 1 sulfone group.",CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)Cc1ccccc1 AddComponent,Modify the molecule CC(=O)N(CC[NH+](C)C)CC(=O)Nc1ccccc1OC(C)C by adding a benzene ring.,CC(=O)N(CC[NH+](C)C)CC(=O)Nc1ccccc1OC(C)Cc1ccccc1 -SubComponent,Modify the molecule hydroxyl by substituting a CSCCC(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(C)O)C(=O)[O-] with a carboxyl.,CSCCC(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(C)C(=O)[OH])C(=O)[O-] +SubComponent,Modify the molecule CSCCC(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(C)O)C(=O)[O-] by substituting a hydroxyl with a carboxyl.,CSCCC(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])C(C)C(=O)[OH])C(=O)[O-] DelComponent,Modify the molecule CCN(CC#N)C(=O)c1ccc(Br)c(F)c1 by removing a nitrile.,CCN(C)C(=O)c1ccc(Br)c(F)c1 LogP,Optimize the molecule NC(=S)C1CCC[NH+](CCOc2ccc(Br)cc2)C1 to have a lower LogP value.,NC(=S)C1CCC[NH+](CCOc2ccccc2)C1 MR,Please modify the molecule C[NH+]1CCCCC1COc1cc(NN)ncn1 to decrease its MR value.,C[NH+]1CCCCC1COc1cc(N)ncn1 @@ -13693,7 +13693,7 @@ BondNum,"The molecule contains 10 single bonds, 1 double bond, 5 rotatable bonds FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amide group, and 1 halo group.",CCOc1cccc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)n1 AddComponent,Please add a benzene ring to the molecule Nc1cccnc1S(=O)(=O)NCCC1CCC1.,Nc1cccnc1S(=O)(=O)NCCC1CCC1c1ccccc1 SubComponent,Please substitute a halo in the molecule C[NH+]1CCC(c2ccc(C(F)(F)F)cc2N2CCC(C(=O)[O-])CC2)CC1 with a aldehyde.,CC(=O)C(F)(F)c1ccc(C2CC[NH+](C)CC2)c(N2CCC(C(=O)[O-])CC2)c1 -DelComponent,Please remove a COc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccnc(NC(C)=O)c3)CC1)CC2=O from the molecule amide.,COc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccncc3)CC1)CC2=O +DelComponent,Please remove a amide from the molecule COc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccnc(NC(C)=O)c3)CC1)CC2=O.,COc1ccc2c(c1OC)OC1(CCN(C(=O)c3ccncc3)CC1)CC2=O LogP,Please modify the molecule CC([NH2+]Cc1cc(Br)ccc1F)c1ccccc1Br to decrease its LogP value.,CC([NH2+]C(F)Br)c1ccccc1Br MR,Modify the molecule C[NH2+]C(C)(C)C(=O)Nc1cc(OC)ccc1O to have a higher MR value.,C[NH2+]C(C)(C)C(=O)Nc1cc(OC)ccc1S QED,Modify the molecule O=c1cc2c(nn1CC[NH+]1CCCCC1CNc1ncnc3c1COCC3)CCCC2 to have a higher QED value.,O=c1cc2c(nn1CC[NH+]1CCCCC1Cc1ncnc3c1COCC3)CCCC2 @@ -13720,7 +13720,7 @@ BondNum,"There is a molecule composed of 11 single bonds, 1 double bond, and 8 r FunctionalGroup,"The molecule contains 2 thioether groups, and 1 sulfide group.",CC1CSC2(CCCCC2)[NH2+]1 AddComponent,Add a benzene ring to the molecule CC(C)C(NC(=O)CCCc1cccs1)c1nccn1C.,CC(Cc1ccccc1)C(NC(=O)CCCc1cccs1)c1nccn1C SubComponent,Modify the molecule Cc1ccc(CC([NH3+])c2ccccc2F)cc1C by substituting a halo with a aldehyde.,CC(=O)c1ccccc1C([NH3+])Cc1ccc(C)c(C)c1 -DelComponent,Modify the molecule halo by removing a COc1ccc(C(=O)Cc2[nH]nc3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC(=O)C2CCC[NH+]2C)c1.,COc1ccc(C(=O)Cc2[nH]nc3c2CN(S(=O)(=O)c2cccc(F)c2)C3(C)C)c(NC(=O)C2CCC[NH+]2C)c1 +DelComponent,Modify the molecule COc1ccc(C(=O)Cc2[nH]nc3c2CN(S(=O)(=O)c2cc(F)cc(F)c2)C3(C)C)c(NC(=O)C2CCC[NH+]2C)c1 by removing a halo.,COc1ccc(C(=O)Cc2[nH]nc3c2CN(S(=O)(=O)c2cccc(F)c2)C3(C)C)c(NC(=O)C2CCC[NH+]2C)c1 LogP,Modify the molecule COC(N)=[NH+]C(c1ccc(OC)cc1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1 to have a lower LogP value.,COC(N)=[NH+]C(c1ccc(OC)cc1)c1cccc(NC(=O)c2ccc(O)cn2)c1 MR,Please optimize the molecule CC(=O)c1ccc(Sc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc1 to have a lower MR value.,CC(=O)c1ccc(SC(=O)c2cc3ccccc3o2)cc1 QED,Modify the molecule CC1(C)COC(=O)N1C(=O)CSC#N to increase its QED value.,CC1(C)COC(=O)N1C(=O)CSC(=O)[OH] @@ -13737,8 +13737,8 @@ AtomNum,"There is a molecule composed of 21 carbon atoms, 2 oxygen atoms, and 4 BondNum,"Please generate a molecule composed of 29 single bonds, 3 double bonds, 12 rotatable bonds, and 6 aromatic bonds.",CCOC(=O)CCCOc1ccc(CC(NC(=O)OCC23CC4CC(CC(C4)C2)C3)C(=O)[O-])cc1 FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 thioether group, and 1 sulfide group.",CCCCC(Sc1ccc(OCCCOc2ccccc2OC)cc1)C(=O)[O-] AddComponent,Add a benzene ring to the molecule COC(=O)c1ccnc(N2CCCC2C)c1N.,COC(=O)c1c(-c2ccccc2)cnc(N2CCCC2C)c1N -SubComponent,Please substitute a CC(C)[NH+]1CC(C(=O)N2CCN(c3ccccc3CNc3cccnc3)CC2)C(c2ccc(Cl)cc2)C1 in the molecule halo with a hydroxyl.,CC(C)[NH+]1CC(C(=O)N2CCN(c3ccccc3CNc3cccnc3)CC2)C(c2ccc(O)cc2)C1 -DelComponent,Please remove a O=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(NC(=O)C2CC2)c1 from the molecule amide.,CCc1cc(C(=O)Nc2cnccc2OCC(F)(F)F)ccn1 +SubComponent,Please substitute a halo in the molecule CC(C)[NH+]1CC(C(=O)N2CCN(c3ccccc3CNc3cccnc3)CC2)C(c2ccc(Cl)cc2)C1 with a hydroxyl.,CC(C)[NH+]1CC(C(=O)N2CCN(c3ccccc3CNc3cccnc3)CC2)C(c2ccc(O)cc2)C1 +DelComponent,Please remove a amide from the molecule O=C(Nc1cnccc1OCC(F)(F)F)c1ccnc(NC(=O)C2CC2)c1.,CCc1cc(C(=O)Nc2cnccc2OCC(F)(F)F)ccn1 LogP,Please optimize the molecule COCC(C)NC(=O)COc1ccc(N)c2ncccc12 to have a lower LogP value.,COCC(C)NC(=O)COc1c(O)cc(N)c2ncccc12 MR,Optimize the molecule CCCOc1ccccc1-c1cc(C(=O)Cl)c(C2CC2)o1 to have a higher MR value.,CCCOc1ccccc1-c1cc(C(=O)C(=O)[OH])c(C2CC2)o1 QED,Modify the molecule CCC1CCCCN1C(=O)CCNc1cc(Cl)ccc1Cl to increase its QED value.,CCC1CCC(N)CN1C(=O)CCNc1cc(Cl)ccc1Cl @@ -13755,8 +13755,8 @@ AtomNum,"The molecule has 42 carbon atoms, and 12 oxygen atoms.",COc1ccccc1C(=O) BondNum,"There is a molecule with 13 single bonds, 1 double bond, 3 rotatable bonds, and 12 aromatic bonds.",O=C(Nc1ccc(Cl)cc1OC(F)(F)F)c1cccc(C(F)(F)F)c1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amide group, and 1 sulfide group.",CCCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1)c1oncc1S2 AddComponent,Add a aldehyde to the molecule COc1ccccc1N1C(=O)C(=C2SC(=S)N(c3ccccc3OC)C2=O)SC1=S.,COc1ccccc1N1C(=O)C(=C2SC(=S)N(c3c(CC=O)cccc3OC)C2=O)SC1=S -SubComponent,Modify the molecule nitrile by substituting a N#CNC(=NCCc1ccccn1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2)=N1 with a thiol.,O=C1CCCN1C1CN(C(=NCCc2ccccn2)NS)N=C1c1ccc(F)cc1 -DelComponent,Modify the molecule hydroxyl by removing a OCC1([NH2+]Cc2cc3c(cc2O)OCO3)CCCCC1.,CC1([NH2+]Cc2cc3c(cc2O)OCO3)CCCCC1 +SubComponent,Modify the molecule N#CNC(=NCCc1ccccn1)N1CC(N2CCCC2=O)C(c2ccc(F)cc2)=N1 by substituting a nitrile with a thiol.,O=C1CCCN1C1CN(C(=NCCc2ccccn2)NS)N=C1c1ccc(F)cc1 +DelComponent,Modify the molecule OCC1([NH2+]Cc2cc3c(cc2O)OCO3)CCCCC1 by removing a hydroxyl.,CC1([NH2+]Cc2cc3c(cc2O)OCO3)CCCCC1 LogP,Optimize the molecule O=C(NCCC1CC[NH2+]C1)c1ccc2cn[nH]c2c1 to have a lower LogP value.,O=C(NCCC1C[NH2+]C(O)C1)c1ccc2cn[nH]c2c1 MR,Modify the molecule NC(=O)NC(CCO)Cn1cnc2c(=O)nc(N)[nH]c21 to have a higher MR value.,NC(=O)NC(CCNO)Cn1cnc2c(=O)nc(N)[nH]c21 QED,Modify the molecule O=C([O-])N1CCN(CC(F)(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 to increase its QED value.,O=C([O-])N1CCN(CC(F)(F)Cn2c3ccccc3c3cc(Br)ccc32)CC1 @@ -13764,7 +13764,7 @@ AtomNum,"The molecule consists of 21 carbon atoms, 1 oxygen atom, 4 nitrogen ato BondNum,"Please generate a molecule composed of 7 single bonds, 3 double bonds, 1 rotatable bond, and 6 aromatic bonds.",O=C([O-])C1=Nc2cc(O)ccc2C(=O)C1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 amine group, and 2 halo groups.",CC1=CC(C)CC(CNc2c(F)cccc2Cl)C1 AddComponent,Add a hydroxyl to the molecule CC(=O)OCC12C(=CC(=O)CC1C)CC(C)C1C3CCC(O)C3(C)CCC12.,CC(=O)OCC12C(=CC(=O)CC1C)CC(CO)C1C3CCC(O)C3(C)CCC12 -SubComponent,Modify the molecule hydroxyl by substituting a COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C(=O)NCCCC(=O)[O-])ccc2[nH]1)C(F)(F)F with a nitrile.,COc1ccc(F)cc1C(C)(C)CC(C#N)(Cc1cc2cc(C(=O)NCCCC(=O)[O-])ccc2[nH]1)C(F)(F)F +SubComponent,Modify the molecule COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc(C(=O)NCCCC(=O)[O-])ccc2[nH]1)C(F)(F)F by substituting a hydroxyl with a nitrile.,COc1ccc(F)cc1C(C)(C)CC(C#N)(Cc1cc2cc(C(=O)NCCCC(=O)[O-])ccc2[nH]1)C(F)(F)F DelComponent,Please remove a hydroxyl from the molecule Cc1[nH]c(SCc2nc3ccccc3[nH]2)nc(=O)c1CCO.,CCc1c(C)[nH]c(SCc2nc3ccccc3[nH]2)nc1=O LogP,Please modify the molecule Cc1cccc2cc(C3(O)CC[NH+](C(C)C)CC3)oc12 to decrease its LogP value.,Cc1cc(O)cc2cc(C3(O)CC[NH+](C(C)C)CC3)oc12 MR,Optimize the molecule Cc1ccc(NCc2ccc(OCc3ccccc3)c(Cl)c2)cc1C to have a lower MR value.,Cc1ccc(NCc2ccc(OCc3ccccc3)c(C#N)c2)cc1C @@ -13773,7 +13773,7 @@ AtomNum,"There is a molecule consisting of 19 carbon atoms, 2 oxygen atoms, 1 ni BondNum,"Please generate a molecule composed of 11 single bonds, 1 double bond, 7 rotatable bonds, and 12 aromatic bonds.",COc1cc(NC(=O)CCSc2ccc(Cl)cc2)cc(OC)c1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, and 2 halo groups.",COc1cc(F)c(CNC(=O)C2([NH3+])CC2)cc1F AddComponent,Modify the molecule O=C(Cc1c[nH]c2ccccc12)NNC(=O)c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 by adding a amine.,Nc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1ccc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)cc1 -SubComponent,Modify the molecule halo by substituting a CC(=O)Nc1c(C)c(F)c(N)c(F)c1F with a nitrile.,CC(=O)Nc1c(C)c(C#N)c(N)c(F)c1F +SubComponent,Modify the molecule CC(=O)Nc1c(C)c(F)c(N)c(F)c1F by substituting a halo with a nitrile.,CC(=O)Nc1c(C)c(C#N)c(N)c(F)c1F DelComponent,Remove a benzene ring from the molecule CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6ccccc6c5)c4)c4ccc(-c5cccc6ccccc56)cc34)cc21.,CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccc(-c5cccc6ccccc56)cc34)cc21 LogP,Please modify the molecule Cc1ncc(CO[N+](=O)[O-])cc1OC(=O)c1ccccc1O to decrease its LogP value.,Cc1ncc(CO[N+](=O)[O-])cc1OC(=O)O MR,Modify the molecule c1ccc2c(c1)sc1ccc(-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)cc12 to have a higher MR value.,Oc1cc(-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)cc2c1sc1ccccc12 @@ -13783,7 +13783,7 @@ BondNum,"The molecule contains 11 single bonds, 2 double bonds, 3 rotatable bond FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amide group, and 1 halo group.",Cc1ccc(C(=O)Nc2ncccc2C)c(Br)c1 AddComponent,Modify the molecule CCCS(=O)(=O)CC1C2CCC(O2)C1CC=CCCC(C)(C)C(=O)N(C)O by adding a benzene ring.,CCCS(=O)(=O)CC1C2CCC(O2)C1CC=CCCC(C)(C)C(=O)N(O)Cc1ccccc1 SubComponent,Modify the molecule CCOCCCN1C(=O)C(Nc2cccc(F)c2)=C(c2ccc(OC(C)C)cc2)C1=O by substituting a halo with a hydroxyl.,CCOCCCN1C(=O)C(Nc2cccc(O)c2)=C(c2ccc(OC(C)C)cc2)C1=O -DelComponent,Modify the molecule hydroxyl by removing a CCOC(=O)c1nc2c(CO)cccn2c1N=O.,CCOC(=O)c1nc2c(C)cccn2c1N=O +DelComponent,Modify the molecule CCOC(=O)c1nc2c(CO)cccn2c1N=O by removing a hydroxyl.,CCOC(=O)c1nc2c(C)cccn2c1N=O LogP,Optimize the molecule CCOC(=O)CC(=O)C[NH+](C)C1CC[NH+](CC)CC1 to have a higher LogP value.,CCOC(=O)CC(=O)C(c1ccccc1)[NH+](C)C1CC[NH+](CC)CC1 MR,Optimize the molecule CCCCOC(Cc1ccc(CC)cc1)C(=O)[O-] to have a lower MR value.,CCCCOC(CCC)C(=O)[O-] QED,Please optimize the molecule CC(C)(C)C(C[NH3+])Oc1ccccc1CO to have a lower QED value.,CC(C)(C)C(C[NH3+])OCO @@ -13800,7 +13800,7 @@ AtomNum,"Please generate a molecule consisting 15 carbon atoms, 2 oxygen atoms, BondNum,"The molecule is composed of 16 single bonds, 2 rotatable bonds, and 10 aromatic bonds.",Cn1ncc2c(N3CC[NH+](C)CC3)nc(N3CCCCC3)nc21 FunctionalGroup,"Please generate a molecule consisting 3 benzene ring groups, and 1 amide group.",CCc1cccc(C)c1NC(=O)C(=Cc1ccc(OC)cc1)c1ccccc1 AddComponent,Add a thiol to the molecule CCC(O)C[NH+](C)Cc1cccc(OC(F)(F)F)c1.,CCC(O)C[NH+](C)Cc1cc(S)cc(OC(F)(F)F)c1 -SubComponent,Substitute a CC(NC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)N3CCCC3)ccc2Cl)CC1)C(=O)Nc1cc(Cl)ccc1C(=O)N(C)C in the molecule halo with a nitro.,CC(NC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)N3CCCC3)ccc2NO)CC1)C(=O)Nc1cc(Cl)ccc1C(=O)N(C)C +SubComponent,Substitute a halo in the molecule with a nitro.,CC(NC(=O)C1CC[NH+](C(C)C(=O)Nc2cc(C(=O)N3CCCC3)ccc2NO)CC1)C(=O)Nc1cc(Cl)ccc1C(=O)N(C)C DelComponent,Modify the molecule Cc1cc(NC2=[NH+]C(=O)C(=Cc3cc(Br)c(OCc4ccccc4)c(I)c3)S2)cc(C)c1Br by removing a benzene ring.,Cc1cc(NC2=[NH+]C(=O)C(=C(Br)[IH]OCc3ccccc3)S2)cc(C)c1Br LogP,Please modify the molecule O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)OCc1c(F)cccc1Cl to decrease its LogP value.,ONc1ccc(-c2nnn(CC(=O)OCc3c(F)cccc3Cl)n2)cc1 MR,Optimize the molecule CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)s1 to have a higher MR value.,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(C(=O)[OH])c3)cc2)s1 @@ -13819,7 +13819,7 @@ BondNum,"The molecule consists of 10 single bonds, 3 double bonds, 1 rotatable b FunctionalGroup,"There is a molecule composed of 1 halo group, and 1 sulfide group.",CC(C)([NH3+])c1nc2ccc(Cl)cc2s1 AddComponent,Please add a hydroxyl to the molecule O=C(Nc1cccc(C(=O)[O-])c1)NC1CN(C2CCCCC2)c2ccccc2N(CC(=O)N2CCCC2)C1=O.,O=C(Nc1cccc(C(=O)[O-])c1)NC1CN(C2CCCCC2)c2ccccc2N(C(O)C(=O)N2CCCC2)C1=O SubComponent,Please substitute a halo in the molecule CCc1csc2cc(Br)cc(Br)c12 with a aldehyde.,CC(=O)c1cc(Br)c2c(CC)csc2c1 -DelComponent,Modify the molecule halo by removing a COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(C(F)(F)F)C(C)C4CC#N)cc3)c(C)c2)c1.,COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(C(F)F)C(C)C4CC#N)cc3)c(C)c2)c1 +DelComponent,Modify the molecule COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(C(F)(F)F)C(C)C4CC#N)cc3)c(C)c2)c1 by removing a halo.,COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(C(F)F)C(C)C4CC#N)cc3)c(C)c2)c1 LogP,Modify the molecule CCc1nn(C)cc1CC(Br)C(=O)C1CC1 to have a lower LogP value.,CCc1nn(C)cc1CC(C(=O)[OH])C(=O)C1CC1 MR,Optimize the molecule Cc1nc(-c2ccc(NC(=O)CCBr)cc2)co1 to have a higher MR value.,CC(=O)CCC(=O)Nc1ccc(-c2coc(C)n2)cc1 QED,Please modify the molecule Cn1nnnc1SCCC(=O)N1CCN(c2ncccn2)CC1 to increase its QED value.,Cn1nnnc1SCC1CCN(c2ncccn2)C1 @@ -13828,7 +13828,7 @@ BondNum,"The molecule consists of 4 single bonds, 1 triple bond, 1 rotatable bon FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amine group, 1 halo group, and 1 nitrile group.",Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(N)cn1 AddComponent,Please add a carboxyl to the molecule C[NH2+]C(Cc1ccn(C)n1)C1CCC(C(C)(C)C)CC1.,C[NH2+]C(Cc1nn(C)cc1C(=O)O)C1CCC(C(C)(C)C)CC1 SubComponent,Substitute a hydroxyl in the molecule Oc1cccn2c(C3CCCCCC3)c[nH+]c12 with a aldehyde.,CC(=O)c1cccn2c(C3CCCCCC3)c[nH+]c12 -DelComponent,Remove a O=[N+]([O-])c1ccc(NNc2ccc3ccccc3c2)c([N+](=O)[O-])c1 from the molecule amine.,O=[N+]([O-])c1ccc(Nc2ccc3ccccc3c2)c([N+](=O)[O-])c1 +DelComponent,Remove a amine from the molecule O=[N+]([O-])c1ccc(NNc2ccc3ccccc3c2)c([N+](=O)[O-])c1.,O=[N+]([O-])c1ccc(Nc2ccc3ccccc3c2)c([N+](=O)[O-])c1 LogP,Please modify the molecule c1ccc(C(=NCCCCN=C(c2ccccc2)c2ccccn2)c2ccccn2)cc1 to increase its LogP value.,c1ccc(C(=NCCCCN=C(c2ccccc2)c2cc(-c3ccccc3)ccn2)c2ccccn2)cc1 MR,Modify the molecule CCC(CC)(CNC(=O)COCCOC)C(=O)[O-] to decrease its MR value.,CCC(CC)(COCCOC)C(=O)[O-] QED,Please optimize the molecule C=CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1OC to have a higher QED value.,C=CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(O)cc1OC @@ -13836,7 +13836,7 @@ AtomNum,"Please generate a molecule consisting 17 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule consisting 21 single bonds, 1 double bond, 7 rotatable bonds, and 12 aromatic bonds.",COc1c2c(cc3c1C(C=C(Cc1ccc(OC(C)C)cc1)N[O-])[NH+](C)CC3)OCO2 FunctionalGroup,The molecule contains and 1 nitrile group.,COc1ccc(C2C(C#N)=C([NH3+])Oc3n[nH]c(C(C)C)c32)c2ccccc12 AddComponent,Modify the molecule O=C1C(=Cc2ccc(-c3ccc(Cl)cc3)o2)NC(=S)N1c1ccccc1 by adding a carboxyl.,O=C(O)c1cccc(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)NC2=S)c1 -SubComponent,Modify the molecule halo by substituting a CCOc1ccc(NC(=O)COc2ccc(Br)cc2C(C)C)cc1 with a aldehyde.,CC(=O)c1ccc(OCC(=O)Nc2ccc(OCC)cc2)c(C(C)C)c1 +SubComponent,Modify the molecule CCOc1ccc(NC(=O)COc2ccc(Br)cc2C(C)C)cc1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(OCC(=O)Nc2ccc(OCC)cc2)c(C(C)C)c1 DelComponent,Please remove a amide from the molecule CCC(C[NH3+])C(=O)NCCc1ccccn1.,CC(C[NH3+])CCc1ccccn1 LogP,Please optimize the molecule Cc1cc(C)c(OC(=O)C2C(C(C)(C)C(=O)Oc3c(C)cc(C)cc3C)C2(F)F)c(C)c1 to have a lower LogP value.,Cc1cc(C)c(OC(=O)C2C(C(C)(C)C(=O)Oc3c(C)cc(C)cc3C)C2(F)C#N)c(C)c1 MR,Please optimize the molecule CCC(C)C(O)CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1 to have a lower MR value.,CCC(C)C(O)CNC(=O)c1cnn(-c2ccccc2)c1 @@ -13846,7 +13846,7 @@ BondNum,"The molecule consists of 11 single bonds, 1 double bond, 7 rotatable bo FunctionalGroup,"Please generate a molecule with 1 amide group, 1 amine group, 1 halo group, 1 sulfide group, and 1 sulfone group.",CS(=O)(=O)NCCNC(=O)c1csc(Br)c1 AddComponent,Add a hydroxyl to the molecule CC1(C)CC(=O)C(=CNc2ccccc2)C(=O)C1.,CC1(C)CC(=O)C(=CNc2ccccc2O)C(=O)C1 SubComponent,Substitute a halo in the molecule O=C(NCC1(C(=O)[O-])CCOCC1)C1CC1c1cccc(Cl)c1Cl with a thiol.,O=C(NCC1(C(=O)[O-])CCOCC1)C1CC1c1cccc(S)c1Cl -DelComponent,Please remove a O=C(CN1C(=O)C(=O)N(C2CCCCC2)C1=O)Nc1cccc(N2CCCC2=O)c1 from the molecule amide.,O=C(Nc1cccc(N2CCCC2=O)c1)C1OC(=O)N1C1CCCCC1 +DelComponent,Please remove a amide from the molecule O=C(CN1C(=O)C(=O)N(C2CCCCC2)C1=O)Nc1cccc(N2CCCC2=O)c1.,O=C(Nc1cccc(N2CCCC2=O)c1)C1OC(=O)N1C1CCCCC1 LogP,Optimize the molecule CCCCn1c(C)ccc1C to have a higher LogP value.,CCCCn1c(C)cc(-c2ccccc2)c1C MR,Please modify the molecule CCNC(=O)C(C)[NH2+]C(C)c1c(C)cc(C)nc1C to decrease its MR value.,CCC[NH2+]C(C)c1c(C)cc(C)nc1C QED,Please modify the molecule Cc1oc(NC(=O)C2CC2)c(C#N)c1C to decrease its QED value.,Cc1cc(NC(=O)C2CC2)oc1C @@ -13882,7 +13882,7 @@ BondNum,"Please generate a molecule with 14 single bonds, 1 double bond, 6 rotat FunctionalGroup,"Please generate a molecule composed of 1 amide group, and 1 sulfide group.",CCOCC(=O)NCCn1nc(-c2cccs2)ccc1=O AddComponent,Modify the molecule COc1cccc(NC(=O)C(=O)NCC(c2ccco2)[NH+](C)C)c1 by adding a hydroxyl.,COc1cccc(NC(=O)C(=O)NCC(c2cc(O)co2)[NH+](C)C)c1 SubComponent,Substitute a halo in the molecule COCC(CC1C[NH+](Cc2ccccc2)CCN1C(=O)OC(C)(C)C)Oc1ccc(Cl)cc1Br with a hydroxyl.,COCC(CC1C[NH+](Cc2ccccc2)CCN1C(=O)OC(C)(C)C)Oc1ccc(O)cc1Br -DelComponent,Modify the molecule halo by removing a CCN(CC(F)(F)F)C(=O)N(C)C(C)(C)C(=O)[O-].,CCN(CC(F)F)C(=O)N(C)C(C)(C)C(=O)[O-] +DelComponent,Modify the molecule CCN(CC(F)(F)F)C(=O)N(C)C(C)(C)C(=O)[O-] by removing a halo.,CCN(CC(F)F)C(=O)N(C)C(C)(C)C(=O)[O-] LogP,Optimize the molecule COc1cccc(C(=O)COC(=O)c2cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc3ccc(Br)cc23)c1 to have a higher LogP value.,COc1cccc(C(=O)C(S)OC(=O)c2cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc3ccc(Br)cc23)c1 MR,Optimize the molecule CC(=O)NC1CC(C(=O)[O-])[NH+](CC2(O)CCN(c3cccc(C)c3)CC2)C1c1ccccc1 to have a higher MR value.,CC(=O)NC1CC(C(=O)[O-])[NH+](CC2(C#N)CCN(c3cccc(C)c3)CC2)C1c1ccccc1 QED,Optimize the molecule C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1C(C(C)(C)C)CCN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1 to have a higher QED value.,C=CC(O)C(CC1CCC1)NC(=O)C1C(C(C)(C)C)CCN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCC1 @@ -13900,7 +13900,7 @@ BondNum,"The molecule contains 21 single bonds, 5 double bonds, 8 rotatable bond FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 amide group, and 2 halo groups.",CCN(C(=O)c1ccc(F)c(Br)c1)C1CC[NH2+]C1 AddComponent,Modify the molecule CC1CC[NH+](CC(=O)c2ccc3c(c2)-c2ccc(C(=O)C[NH+]4CCC(C)CC4)c4cccc-3c24)CC1 by adding a aldehyde.,CC1CC[NH+](CC(=O)c2ccc3c4c(cccc24)-c2ccc(C(=O)C[NH+]4CCC(C)CC4CC=O)cc2-3)CC1 SubComponent,Please substitute a halo in the molecule CC1c2ccsc2CCN1C(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1 with a hydroxyl.,CC1c2ccsc2CCN1C(=O)C1CCCN(C(=O)c2ccc(O)cc2)C1 -DelComponent,Please remove a O=C(c1cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3CC2C[NH+]2CCOCC2)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1 from the molecule halo.,O=C(c1cc(-c2ccccc2C(=O)N2Cc3ccccc3CC2C[NH+]2CCOCC2)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1 +DelComponent,Please remove a halo from the molecule O=C(c1cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3CC2C[NH+]2CCOCC2)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1.,O=C(c1cc(-c2ccccc2C(=O)N2Cc3ccccc3CC2C[NH+]2CCOCC2)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1 LogP,Please optimize the molecule CCCC(NC(=O)C(C)c1ccc(Br)s1)C(=O)[O-] to have a lower LogP value.,CCCC(NC(=O)C(C)(N)c1ccc(Br)s1)C(=O)[O-] MR,Modify the molecule Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 to decrease its MR value.,Cc1ccc(-c2ccc(Oc3ccc(C)c(Cl)c3)cc2)cc1 QED,Modify the molecule COc1ccc(C(O)c2ccoc2C)c(OC)c1Cl to have a lower QED value.,COc1ccc(Cc2ccoc2C)c(OC)c1Cl @@ -13917,8 +13917,8 @@ AtomNum,"Please generate a molecule consisting 14 carbon atoms, 2 oxygen atoms, BondNum,"The molecule consists of 20 single bonds, 1 double bond, 6 rotatable bonds, and 6 aromatic bonds.",COC(=O)C1C(c2ccc(C)cc2)CC2CCC1[NH+]2CCCC(C)C FunctionalGroup,"The molecule consists of 1 hydroxyl group, 1 amine group, 1 nitro group, and 1 halo group.",CCC(CC(C)CO)Nc1ncc([N+](=O)[O-])cc1Cl AddComponent,Modify the molecule Cc1cc(C)nc(SCc2c(C(=O)NCCCOC(C)C)nnn2-c2cc(Cl)cc(Cl)c2)n1 by adding a hydroxyl.,Cc1cc(C)nc(SCc2c(C(=O)NCCCOC(C)(C)O)nnn2-c2cc(Cl)cc(Cl)c2)n1 -SubComponent,Modify the molecule halo by substituting a O=C([O-])c1ccc(C(=O)Nc2ccc(I)cc2Br)o1 with a nitrile.,N#Cc1ccc(NC(=O)c2ccc(C(=O)[O-])o2)c(Br)c1 -DelComponent,Modify the molecule amine by removing a COc1cc(C)c(NCC2(CO)CC2)cc1Cl.,COc1cc(C)c(CC2(CO)CC2)cc1Cl +SubComponent,Modify the molecule O=C([O-])c1ccc(C(=O)Nc2ccc(I)cc2Br)o1 by substituting a halo with a nitrile.,N#Cc1ccc(NC(=O)c2ccc(C(=O)[O-])o2)c(Br)c1 +DelComponent,Modify the molecule COc1cc(C)c(NCC2(CO)CC2)cc1Cl by removing a amine.,COc1cc(C)c(CC2(CO)CC2)cc1Cl LogP,Please optimize the molecule CC(C)C(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21 to have a lower LogP value.,CC(C)C(C(=O)NCC(F)(NO)C(F)(F)F)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21 MR,Optimize the molecule C=C(C)CN(C)S(=O)(=O)N1CCC(C[NH2+]CCC)CC1 to have a higher MR value.,C=C(C)CN(C)S(=O)(=O)N1CCC(C[NH2+]CC(C)O)CC1 QED,Optimize the molecule C[NH2+]C(Cc1cccs1)Cc1cc(Br)ccc1F to have a higher QED value.,C[NH2+]C(Cc1cccc(Br)c1)Cc1cccs1 @@ -13927,7 +13927,7 @@ BondNum,"Please generate a molecule composed of 10 single bonds, 2 double bonds, FunctionalGroup,"Please generate a molecule consisting 3 benzene ring groups, 2 amide groups, and 5 halo groups.",O=C1NC(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1cc(I)c(OCc2cccc(F)c2)c(I)c1 AddComponent,Add a hydroxyl to the molecule C=CCSCCNC(NCCc1cccc(F)c1)=[NH+]C.,C=CCSCC(O)NC(NCCc1cccc(F)c1)=[NH+]C SubComponent,Substitute a hydroxyl in the molecule CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC1OC(CS(=O)(=O)[O-])C(O)C(O)C1O with a halo.,CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC1OC(CS(=O)(=O)[O-])C(Br)C(O)C1O -DelComponent,Remove a C[NH2+]CC(C)(O)c1c(Br)cnn1C(C)C from the molecule halo.,C[NH2+]CC(C)(O)c1ccnn1C(C)C +DelComponent,Remove a halo from the molecule C[NH2+]CC(C)(O)c1c(Br)cnn1C(C)C.,C[NH2+]CC(C)(O)c1ccnn1C(C)C LogP,Optimize the molecule COC1=CC(=O)NC1=CCC(C)C to have a higher LogP value.,COCC=CCC(C)C MR,Optimize the molecule CN(c1nc2ccccc2s1)C1CC[NH+](C(C)(O)COc2ccc(F)c(F)c2)CC1 to have a higher MR value.,CN(c1nc2ccccc2s1)C1CC[NH+](C(C)(O)COc2ccc(S)c(F)c2)CC1 QED,Optimize the molecule CCCCS(=O)(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl to have a lower QED value.,CC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)CCCC @@ -13936,7 +13936,7 @@ BondNum,"Please generate a molecule composed of 15 single bonds, 1 double bond, FunctionalGroup,"There is a molecule with 1 benzene ring group, 2 amide groups, and 1 amine group.",Cc1cc(CC(NC(=O)ON2CCC3(CC2)[NH+]=C(c2ccccc2)NC3=O)C(=O)N(C)C)cc2cn[nH]c12 AddComponent,Add a hydroxyl to the molecule CCCCCCS(=O)(=O)NC(=O)c1ccc(ON=Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1.,CCCCCCS(=O)(=O)NC(=O)c1ccc(ON=Cc2ccc(-c3cc(C(F)(F)F)ccc3O)cc2)cc1 SubComponent,Please substitute a halo in the molecule Cc1cccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1 with a nitrile.,Cc1cccc(C(=O)N2CCC(c3nc4cc(C#N)ccc4s3)CC2)c1 -DelComponent,Remove a CCn1cc(NC(=O)C2Cc3cc(Cl)ccc3O2)ccc1=O from the molecule halo.,CCn1cc(NC(=O)C2Cc3ccccc3O2)ccc1=O +DelComponent,Remove a halo from the molecule CCn1cc(NC(=O)C2Cc3cc(Cl)ccc3O2)ccc1=O.,CCn1cc(NC(=O)C2Cc3ccccc3O2)ccc1=O LogP,Modify the molecule CC(C)(CNC(=O)c1cn(C2CC[NH2+]CC2)nn1)c1ccc(F)cc1Cl to have a higher LogP value.,CC(C)(CNC(=O)c1cn(C2CC[NH2+]C(c3ccccc3)C2)nn1)c1ccc(F)cc1Cl MR,Please modify the molecule F[B-](F)(F)CC(n1cccn1)C(F)(F)F to decrease its MR value.,F[B-](F)CC(n1cccn1)C(F)(F)F QED,Modify the molecule Cc1ccc(F)c(Nc2ccc(S(N)(=O)=O)c(N)c2)c1F to decrease its QED value.,Cc1ccc(O)c(Nc2ccc(S(N)(=O)=O)c(N)c2)c1F @@ -13954,7 +13954,7 @@ BondNum,"Please generate a molecule consisting 12 single bonds, 3 rotatable bond FunctionalGroup,"There is a molecule with 1 benzene ring group, 2 amide groups, and 1 sulfide group.",Cc1ccc(C=C2SC(=S)N(C(CCC(N)=O)C(=O)[O-])C2=O)cc1 AddComponent,Please add a hydroxyl to the molecule CC(C)[NH+](CC(=O)[O-])Cc1cscc1C(F)(F)F.,CC(C)[NH+](CC(=O)[O-])Cc1csc(O)c1C(F)(F)F SubComponent,Please substitute a halo in the molecule Cc1cc(C(=O)Nc2ccccc2OCc2cscn2)c(C)n1-c1ccc(F)cc1 with a nitro.,Cc1cc(C(=O)Nc2ccccc2OCc2cscn2)c(C)n1-c1ccc(NO)cc1 -DelComponent,Modify the molecule amine by removing a CSc1ccccc1C(NC(CO)CC(C)C)C(F)(F)C(F)(F)F.,CSc1ccccc1C(C(CO)CC(C)C)C(F)(F)C(F)(F)F +DelComponent,Modify the molecule CSc1ccccc1C(NC(CO)CC(C)C)C(F)(F)C(F)(F)F by removing a amine.,CSc1ccccc1C(C(CO)CC(C)C)C(F)(F)C(F)(F)F LogP,Modify the molecule CCCOc1ccc(CNc2ccc(O)c(Cl)c2)cc1 to increase its LogP value.,CCCOc1ccc(CNc2ccc(O)c(Cl)c2)cc1-c1ccccc1 MR,Optimize the molecule Cc1cccc(N)c1NS(=O)(=O)c1ccn[nH]1 to have a higher MR value.,Cc1cc(-c2ccccc2)cc(N)c1NS(=O)(=O)c1ccn[nH]1 QED,Optimize the molecule CCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1ccc(Cl)cc1 to have a higher QED value.,CCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nnc1-c1ccccc1 @@ -13963,7 +13963,7 @@ BondNum,"There is a molecule composed of 17 single bonds, 5 double bonds, 12 rot FunctionalGroup,There is a molecule consisting of and 3 hydroxyl groups.,OC1=CCc2c(O)ccc(O)c2C1 AddComponent,Modify the molecule CC(Cc1ccccc1)[NH2+]CCC(C)(C)C#N by adding a benzene ring.,CC(C)(C#N)CC[NH2+]C(C)(Cc1ccccc1)c1ccccc1 SubComponent,Please substitute a halo in the molecule Cn1c(-c2nnc(N)s2)nc(I)c1[N+](=O)[O-] with a thiol.,Cn1c(-c2nnc(N)s2)nc(S)c1[N+](=O)[O-] -DelComponent,Remove a [NH3+]C1CCCCC1N1C(=O)C2CCCC2C1=O from the molecule amide.,[NH3+]C1CCCCC1C1CCC1C=O +DelComponent,Remove a amide from the molecule [NH3+]C1CCCCC1N1C(=O)C2CCCC2C1=O.,[NH3+]C1CCCCC1C1CCC1C=O LogP,Optimize the molecule CC(C)(O)C[NH+]1CCOC2(CCc3ccccc32)C1 to have a higher LogP value.,CC(C)C[NH+]1CCOC2(CCc3ccccc32)C1 MR,Please modify the molecule CNC(=O)c1cccc(NC(=O)NCc2nncn2-c2ccccc2)c1C to decrease its MR value.,Cc1(C)c(NC(=O)NCc2nncn2-c2ccccc2)ccc-1 QED,Modify the molecule CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)NCCCn2ccnc2)cn1 to have a lower QED value.,CC(C)(Oc1ccc(S)cc1Cl)C(=O)NC1CC2CCC(C1)N2c1ccc(C(=O)NCCCn2ccnc2)cn1 @@ -13972,7 +13972,7 @@ BondNum,"Please generate a molecule with 16 single bonds, 3 double bonds, 4 rota FunctionalGroup,"The molecule has 3 benzene ring groups, 2 amide groups, 1 amine group, 1 thioether group, and 1 sulfide group.",COc1ccc(C=C2[NH+]=C(SCC(=O)Nc3cccc(C)c3)N(c3cccc(OC)c3)C2=O)cc1 AddComponent,Modify the molecule CCC[NH2+]C(c1ccccc1OC(F)F)c1sccc1C by adding a thiol.,CCC[NH2+]C(c1sccc1C)c1c(S)cccc1OC(F)F SubComponent,Please substitute a halo in the molecule COc1ccc(C2=C([NH+]3CC(C)OC(C)C3)C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 with a nitro.,COc1ccc(C2=C([NH+]3CC(C)OC(C)C3)C(=O)N(c3ccc(NO)cc3)C2=O)cc1 -DelComponent,Modify the molecule hydroxyl by removing a O=C(Cc1ccccn1)NCC1(CCO)CC1.,CCC1(CNC(=O)Cc2ccccn2)CC1 +DelComponent,Modify the molecule O=C(Cc1ccccn1)NCC1(CCO)CC1 by removing a hydroxyl.,CCC1(CNC(=O)Cc2ccccn2)CC1 LogP,Please optimize the molecule CC(C)CC(CO)NC(=O)NCC(C)(C)[NH+]1CCCCC1 to have a lower LogP value.,CC(C)CC(CNO)NC(=O)NCC(C)(C)[NH+]1CCCCC1 MR,Modify the molecule Cc1ccc(C2=CC(c3cc(Cl)ccc3O)NC(c3ccc(Cl)cc3)[NH2+]2)cc1 to have a lower MR value.,Cc1ccc(C2=CC(OCl)NC(c3ccc(Cl)cc3)[NH2+]2)cc1 QED,Please modify the molecule CC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccc(F)cc1F to decrease its QED value.,CC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccc(S)cc1F @@ -13998,7 +13998,7 @@ AtomNum,"The molecule is composed of 16 carbon atoms, 3 nitrogen atoms, 1 chlori BondNum,"The molecule contains 18 single bonds, 10 rotatable bonds, and 22 aromatic bonds.",COc1cc2c(Nc3ccc(Cc4ccsc4)cc3)c(N)cnc2cc1OCCC[NH+]1CCOCC1 FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 aldehyde group, and 1 sulfide group.",CCc1ccc(-c2nc3sc(C)c(-c4ccc(C)c(C)c4)n3c2C=O)cc1 AddComponent,Please add a amine to the molecule Ic1cnc(NCc2ccsc2)nc1.,Nc1cscc1CNc1ncc(I)cn1 -SubComponent,Modify the molecule halo by substituting a O=C(CC1CCCC1)N1CC(OCc2ccc(Cl)cc2)C1 with a nitrile.,N#Cc1ccc(COC2CN(C(=O)CC3CCCC3)C2)cc1 +SubComponent,Modify the molecule O=C(CC1CCCC1)N1CC(OCc2ccc(Cl)cc2)C1 by substituting a halo with a nitrile.,N#Cc1ccc(COC2CN(C(=O)CC3CCCC3)C2)cc1 DelComponent,Remove a benzene ring from the molecule CCc1cccc2c(C=NNC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)c[nH]c12.,CCc1cccc2c(C=NNC(=O)S(=O)(=O)N3CCCC3)c[nH]c12 LogP,Modify the molecule CCN(CCN=[N+]=[N-])c1ccccc1 to have a higher LogP value.,CCN(CCN=[N+]=[N-])c1cccc(-c2ccccc2)c1 MR,Please modify the molecule Cn1cc(NC2CCC(c3ccccc3)CC2)ccc1=O to increase its MR value.,Cn1cc(NC2CCC(c3ccccc3)CC2)cc(O)c1=O @@ -14008,7 +14008,7 @@ BondNum,"There is a molecule with 12 single bonds, 1 double bond, 4 rotatable bo FunctionalGroup,"The molecule consists of 3 benzene ring groups, 2 amide groups, and 6 halo groups.",O=C(C[N+]1(OC(=O)C(F)(F)F)CCCCC1)NC1CCC(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)C(c2ccc(Br)cc2)C1 AddComponent,Add a hydroxyl to the molecule NS(=O)(=O)c1ccc(N2CCCC3(CC3)C2)c([N+](=O)[O-])c1.,NS(=O)(=O)c1ccc(N2CCCC3(CC3O)C2)c([N+](=O)[O-])c1 SubComponent,Please substitute a halo in the molecule [NH3+]CC1C[NH+](Cc2cccn2-c2ccc(Cl)cn2)CCO1 with a nitro.,[NH3+]CC1C[NH+](Cc2cccn2-c2ccc(NO)cn2)CCO1 -DelComponent,Remove a COC(=O)c1cnc2nc(C)ccc2c1Nc1cccc(C(C)C)c1 from the molecule benzene ring.,COC(=O)c1cnc2nc(C)ccc2c1NC(C)C +DelComponent,Remove a benzene ring from the molecule COC(=O)c1cnc2nc(C)ccc2c1Nc1cccc(C(C)C)c1.,COC(=O)c1cnc2nc(C)ccc2c1NC(C)C LogP,Please modify the molecule CCN(C(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)C(C)[NH2+]C)c1=O)c1ccc(F)cc1 to decrease its LogP value.,CCN(C(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)C(C)[NH2+]C)c1=O)c1ccc(F)cc1O MR,Modify the molecule CCc1nc(C)nc(N2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1Cc1ccc(Cl)cc1 to decrease its MR value.,CCc1nc(C)nc(N2CCN(C(=O)NC(F)(F)F)CC2)c1Cc1ccc(Cl)cc1 QED,Optimize the molecule Cc1ccc(OCC(C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 to have a lower QED value.,Cc1ccc(OCC(C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(Cc3ccccc3)cc2)cc1 @@ -14016,7 +14016,7 @@ AtomNum,"The molecule contains 18 carbon atoms, 18 oxygen atoms, 1 nitrogen atom BondNum,"The molecule is composed of 15 single bonds, 2 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",O=S(=O)(NCCC[NH+]1CCN(c2ncccn2)CC1)c1ccc(Cl)nc1Cl FunctionalGroup,"The molecule is composed of 1 benzene ring group, 2 amine groups, and 2 halo groups.",COCn1cc(NC(=S)Nc2ccc(Cl)cc2Cl)cn1 AddComponent,Add a aldehyde to the molecule CCC1CC(CC)C(CNC(=O)C(C)(C)C)C1.,CCC1CC(CC)C(CNC(=O)C(C)(C)CCC=O)C1 -SubComponent,Substitute a C#CC(O)C#CCC(C)(CC#CC#Cc1ccccc1)C(=O)OC in the molecule hydroxyl with a nitrile.,C#CC(C#N)C#CCC(C)(CC#CC#Cc1ccccc1)C(=O)OC +SubComponent,Substitute a hydroxyl in the molecule with a nitrile.,C#CC(C#N)C#CCC(C)(CC#CC#Cc1ccccc1)C(=O)OC DelComponent,Modify the molecule Fc1ccc(OCc2ncc(Br)o2)cc1 by removing a halo.,Fc1ccc(OCc2ncco2)cc1 LogP,Modify the molecule CN1C(=O)c2ccccc2C2(OCCO2)c2cc(Cl)ccc21 to decrease its LogP value.,CN1C(=O)c2ccccc2C2(OCCO2)c2ccccc21 MR,Modify the molecule CNC(=O)C[NH+]1CCC(NC(NCCc2ccco2)=[NH+]CC2CCCCO2)CC1 to decrease its MR value.,C[NH+]1CCC(NC(NCCc2ccco2)=[NH+]CC2CCCCO2)CC1 @@ -14025,7 +14025,7 @@ AtomNum,"The molecule has 16 carbon atoms, 3 oxygen atoms, and 2 nitrogen atoms. BondNum,"The molecule has 6 single bonds, 2 double bonds, 5 rotatable bonds, and 17 aromatic bonds.",Cc1cccc(-c2nc(CCS(=O)(=O)c3ccccc3)no2)c1 FunctionalGroup,Please generate a molecule composed of and 1 benzene ring group.,COc1ccc2c(c1)CCC1(CCCC[NH+]1CCCC1CC[NH+](Cc3ccccc3)CC1)C2 AddComponent,Modify the molecule Cc1ccccc1C(C(C)[NH3+])N(C)C1CCOC1 by adding a hydroxyl.,Cc1ccccc1C(C(C)[NH3+])N(C)C1CCOC1O -SubComponent,Modify the molecule halo by substituting a Cc1cccc(N2C(=O)C(O)=C(c3cccc4ccccc34)C2c2ccc(Cl)cc2)c1 with a carboxyl.,Cc1cccc(N2C(=O)C(O)=C(c3cccc4ccccc34)C2c2ccc(C(=O)[OH])cc2)c1 +SubComponent,Modify the molecule Cc1cccc(N2C(=O)C(O)=C(c3cccc4ccccc34)C2c2ccc(Cl)cc2)c1 by substituting a halo with a carboxyl.,Cc1cccc(N2C(=O)C(O)=C(c3cccc4ccccc34)C2c2ccc(C(=O)[OH])cc2)c1 DelComponent,Remove a amide from the molecule NNC(=O)CS(=O)(=O)[O-].,NS(=O)(=O)[O-] LogP,Modify the molecule CCc1cc(C(=O)[O-])cc(NCC(C)O)n1 to increase its LogP value.,CCc1cc(C(=O)[O-])cc(NCC(C)S)n1 MR,Please modify the molecule Cc1noc(-c2ccnc(N(Cc3ccccc3)C3CC3)c2)n1 to decrease its MR value.,Cc1noc(-c2ccnc(N(C)C3CC3)c2)n1 @@ -14043,8 +14043,8 @@ AtomNum,"Please generate a molecule consisting 27 carbon atoms, 1 oxygen atom, a BondNum,"The molecule is composed of 5 single bonds, 3 rotatable bonds, and 10 aromatic bonds.",OCCCc1nc2c(Br)cccn2n1 FunctionalGroup,"The molecule has 1 benzene ring group, 1 amine group, and 1 halo group.",Nc1ccc2cc(COc3ccccc3F)oc2c1 AddComponent,Modify the molecule [NH3+]CC1CCN(C(=O)COCC2CC2)CC1 by adding a amine.,NC1(C[NH3+])CCN(C(=O)COCC2CC2)CC1 -SubComponent,Please substitute a Cn1cc(C2=CCC3(CC2)OCCO3)c2cc(C#N)ccc21 in the molecule nitrile with a nitro.,Cn1cc(C2=CCC3(CC2)OCCO3)c2cc(NO)ccc21 -DelComponent,Please remove a CCc1ccc(OCc2nn[n-]n2)cc1 from the molecule benzene ring.,CCOCc1nn[n-]n1 +SubComponent,Please substitute a nitrile in the molecule Cn1cc(C2=CCC3(CC2)OCCO3)c2cc(C#N)ccc21 with a nitro.,Cn1cc(C2=CCC3(CC2)OCCO3)c2cc(NO)ccc21 +DelComponent,Please remove a benzene ring from the molecule CCc1ccc(OCc2nn[n-]n2)cc1.,CCOCc1nn[n-]n1 LogP,Modify the molecule CCC(C)CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC to increase its LogP value.,CCC(C)CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(S)COP(=O)([O-])OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC MR,Optimize the molecule CCc1noc(C)c1C(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 to have a higher MR value.,CCc1noc(C)c1C(=O)N1CCC(n2nc(C(=O)O)cc2NC(=O)CCCc2ccccc2)CC1 QED,Modify the molecule O=C([O-])c1cc(S(=O)(=O)Nc2cc(F)cc(F)c2)cc2c1OCCO2 to decrease its QED value.,O=C([O-])c1cc(S(=O)(=O)Nc2cc(O)cc(F)c2)cc2c1OCCO2 @@ -14061,7 +14061,7 @@ AtomNum,"There is a molecule consisting of 58 carbon atoms, and 1 nitrogen atom. BondNum,"The molecule has 12 single bonds, 1 triple bond, and 7 rotatable bonds.",CC#CCC[NH2+]C(CN)C(C)COC FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 amide group, 1 halo group, and 1 sulfone group.",CN(C)c1ccc(C(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cc1 AddComponent,Add a benzene ring to the molecule O=C([O-])C=CC(=O)NC1CCCN(C(=O)c2cncc(Br)c2)C1.,O=C([O-])C=C(C(=O)NC1CCCN(C(=O)c2cncc(Br)c2)C1)c1ccccc1 -SubComponent,Please substitute a CCC1(C(=O)N(CC#N)CC#N)CC[NH2+]C1 in the molecule nitrile with a nitro.,CCC1(C(=O)N(CC#N)CNO)CC[NH2+]C1 +SubComponent,Please substitute a nitrile in the molecule CCC1(C(=O)N(CC#N)CC#N)CC[NH2+]C1 with a nitro.,CCC1(C(=O)N(CC#N)CNO)CC[NH2+]C1 DelComponent,Remove a benzene ring from the molecule Cc1ccc(C)c(CC2N=C(c3ccc(O)cc3)c3cc(Cl)ccc3N(C)C2=O)c1.,CCCC1N=C(c2ccc(O)cc2)c2cc(Cl)ccc2N(C)C1=O LogP,Optimize the molecule COC(=O)c1c(O)cc(OC)cc1C=Cc1cccc(F)c1 to have a higher LogP value.,CC(=O)c1cccc(C=Cc2cc(OC)cc(O)c2C(=O)OC)c1 MR,Modify the molecule Cn1cc(CC[NH2+]Cc2cccc(OCC(O)C[NH+]3CCCCCC3)c2)cn1 to decrease its MR value.,Cn1cc(CC[NH2+]Cc2cccc(OCCC[NH+]3CCCCCC3)c2)cn1 @@ -14070,7 +14070,7 @@ AtomNum,"Please generate a molecule composed of 15 carbon atoms, 3 oxygen atoms, BondNum,"Please generate a molecule consisting 24 single bonds, 2 double bonds, 7 rotatable bonds, and 11 aromatic bonds.",CCC(C)(CC(C)(C)C(=O)Oc1ccc2ccccc2c1)C(=O)OC1CC2CCC1(C)C2(C)C FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amine group, 1 thioether group, 1 nitrile group, 1 sulfide group, and 1 sulfone group.",CNC(C#N)(CSc1ccc(S(C)(=O)=O)cc1)C1CC1 AddComponent,Modify the molecule CNc1cc(Oc2ccc(C)cc2OC)cc([N+](=O)[O-])c1 by adding a benzene ring.,CNc1cc(Oc2c(OC)cc(C)cc2-c2ccccc2)cc([N+](=O)[O-])c1 -SubComponent,Modify the molecule halo by substituting a CCNc1nc(-c2cc3ccccc3o2)ncc1Br with a nitro.,CCNc1nc(-c2cc3ccccc3o2)ncc1NO +SubComponent,Modify the molecule CCNc1nc(-c2cc3ccccc3o2)ncc1Br by substituting a halo with a nitro.,CCNc1nc(-c2cc3ccccc3o2)ncc1NO DelComponent,Please remove a amide from the molecule CC1(C)C(=O)N(CCCCCCO)S1(=O)=O.,CCS(=O)(=O)CCCCCCO LogP,Please modify the molecule O=C1Nc2ccc(Cl)cc2C(c2ccc3[nH]c(=O)[nH]c3c2)=NC1Cc1ccccc1 to decrease its LogP value.,ONc1ccc2c(c1)C(c1ccc3[nH]c(=O)[nH]c3c1)=NC(Cc1ccccc1)C(=O)N2 MR,Modify the molecule CC=C1C[NH+]2CCC34C(=O)C5=C(CC6=C(C5)C5(O)CC[N+]78CCCC(CC)(CCC57N6)C8)OC35C2CC1C(C(=O)OC)N5c1ccccc14 to increase its MR value.,CC(=O)C12CC[N+]34CCCC(CC)(CCC13NC1=C2CC2=C(C1)OC13C5CC6C(=CC)C[NH+]5CCC1(C2=O)c1ccccc1N3C6C(=O)OC)C4 @@ -14079,7 +14079,7 @@ AtomNum,"Please generate a molecule consisting 16 carbon atoms, 1 oxygen atom, a BondNum,"Please generate a molecule consisting 10 single bonds, 1 double bond, 5 rotatable bonds, and 15 aromatic bonds.",Cc1csc(C(NC(=O)c2cc(-c3ccco3)on2)C2CC2)n1 FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 amine group, 2 halo groups, and 1 nitrile group.",CON(C)c1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 AddComponent,Modify the molecule CN(CC[NH2+]Cc1cccnc1)Cc1ccccn1 by adding a benzene ring.,CN(CC[NH2+]Cc1cccnc1)Cc1ncccc1-c1ccccc1 -SubComponent,Modify the molecule halo by substituting a O=C(CCl)NCc1ccc(F)c(Cl)c1 with a aldehyde.,CC(=O)CC(=O)NCc1ccc(F)c(Cl)c1 +SubComponent,Modify the molecule O=C(CCl)NCc1ccc(F)c(Cl)c1 by substituting a halo with a aldehyde.,CC(=O)CC(=O)NCc1ccc(F)c(Cl)c1 DelComponent,Please remove a amine from the molecule [NH3+]Cc1cc(S(=O)(=O)NCc2ccc(F)c(F)c2)c[nH]1.,[NH3+]Cc1cc(S(=O)(=O)Cc2ccc(F)c(F)c2)c[nH]1 LogP,Optimize the molecule COc1ccc(CC(=O)NC(C)c2cccs2)cc1 to have a lower LogP value.,COc1ccc(CC(=O)NC(C)c2cccs2)cc1O MR,Please modify the molecule C=CCN(CCO)C(=O)c1cccc(OC)c1O to increase its MR value.,C=CCN(CCC(=O)[OH])C(=O)c1cccc(OC)c1O @@ -14107,7 +14107,7 @@ BondNum,"The molecule is composed of 18 single bonds, 4 double bonds, 5 rotatabl FunctionalGroup,"There is a molecule consisting of 1 amide group, 2 amine groups, and 1 halo group.",CC(Cl)C1NC(=O)C2CNNC2[NH2+]1 AddComponent,Modify the molecule O=C(c1ccccc1)N1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1 by adding a benzene ring.,O=C(c1cccc(-c2ccccc2)c1)N1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1 SubComponent,Substitute a hydroxyl in the molecule COc1ccc(C(O)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(C)o2)cc1Cl with a nitro.,COc1ccc(C(NO)=C2C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc(C)o2)cc1Cl -DelComponent,Modify the molecule halo by removing a Cc1c(-c2c(F)cc(S(=O)(=O)N3CC(F)(F)CC3CO)cc2F)ccc2[nH]nc(N)c12.,Cc1c(-c2ccc(S(=O)(=O)N3CC(F)(F)CC3CO)cc2F)ccc2[nH]nc(N)c12 +DelComponent,Modify the molecule Cc1c(-c2c(F)cc(S(=O)(=O)N3CC(F)(F)CC3CO)cc2F)ccc2[nH]nc(N)c12 by removing a halo.,Cc1c(-c2ccc(S(=O)(=O)N3CC(F)(F)CC3CO)cc2F)ccc2[nH]nc(N)c12 LogP,Modify the molecule CNC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1 to decrease its LogP value.,CNC(=O)C1CCN(c2c(O)cc([N+](=O)[O-])cc2CO)CC1 MR,Please modify the molecule COCCOc1cccc2c1CCC2=NO to decrease its MR value.,COCCOc1cccc2c1CCC2=N QED,Please modify the molecule O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(-c2ccccn2)cc1 to increase its QED value.,O=C(C=CO)CC(=O)C=Cc1ccc(-c2ccccn2)cc1 @@ -14115,7 +14115,7 @@ AtomNum,"There is a molecule consisting of 13 carbon atoms, 2 oxygen atoms, and BondNum,"There is a molecule consisting of 14 single bonds, 1 double bond, 4 rotatable bonds, and 16 aromatic bonds.",O=C(Nc1cccs1)N1CC[NH+](Cc2nnnn2-c2ccc(F)c(F)c2)CC1 FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 hydroxyl group, and 2 halo groups.",OCc1ccc(-c2cc(F)cc(F)c2)n1Cc1ccccc1 AddComponent,Modify the molecule CC(C)NC(=O)C1(c2ccc(CC3([NH3+])CC3)cc2)CC1 by adding a hydroxyl.,CC(C)NC(=O)C1(c2ccc(CC3([NH3+])CC3)cc2O)CC1 -SubComponent,Modify the molecule halo by substituting a O=C(Nc1ccc2nc(C3CCC3)[nH]c2c1)C1Cc2cc(Cl)ccc2O1 with a carboxyl.,O=C([OH])c1ccc2c(c1)CC(C(=O)Nc1ccc3nc(C4CCC4)[nH]c3c1)O2 +SubComponent,Modify the molecule O=C(Nc1ccc2nc(C3CCC3)[nH]c2c1)C1Cc2cc(Cl)ccc2O1 by substituting a halo with a carboxyl.,O=C([OH])c1ccc2c(c1)CC(C(=O)Nc1ccc3nc(C4CCC4)[nH]c3c1)O2 DelComponent,Modify the molecule COc1cc(-c2ccccc2)sc1C(=O)NCCC1CCC[NH2+]C1 by removing a amide.,COc1(CCC2CCC[NH2+]C2)cc(-c2ccccc2)s-1 LogP,Modify the molecule COc1cccc(CC(=O)N2CCc3ccc(F)cc32)n1 to have a lower LogP value.,COc1cccc(CC(=O)N2CCc3ccc(NO)cc32)n1 MR,Optimize the molecule NC(=O)C1C[NH+](C2CN(CC3(O)CCCCC3)C2)C1 to have a higher MR value.,N#CC1(CN2CC([NH+]3CC(C(N)=O)C3)C2)CCCCC1 @@ -14125,7 +14125,7 @@ BondNum,"There is a molecule composed of 5 single bonds, 3 rotatable bonds, and FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 2 amine groups.",Nc1ccc(N)c(OC2CCCCC2)c1 AddComponent,Modify the molecule COc1ccc(N(C)CC(O)C[NH3+])cc1OC by adding a aldehyde.,COc1cc(N(C)CC(O)C[NH3+])cc(CC=O)c1OC SubComponent,Substitute a halo in the molecule COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(I)cc2)Cc2ccccc2)cc1 with a carboxyl.,COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)[OH])cc2)Cc2ccccc2)cc1 -DelComponent,Please remove a Cn1nccc1C1C(CNC(=O)C2CCC3CCCCC3C2)CCC[NH+]1C from the molecule amide.,Cn1nccc1C1C(CC2CCC3CCCCC32)CCC[NH+]1C +DelComponent,Please remove a amide from the molecule Cn1nccc1C1C(CNC(=O)C2CCC3CCCCC3C2)CCC[NH+]1C.,Cn1nccc1C1C(CC2CCC3CCCCC32)CCC[NH+]1C LogP,Modify the molecule CC(C)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)Nc1ccccc1 to increase its LogP value.,CC(Cc1ccccc1)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)Nc1ccccc1 MR,Please optimize the molecule CCC(O)CNC(=O)c1ccc2cc(Br)ccc2c1 to have a lower MR value.,CCC(O)CNC(=O)c1ccc2ccccc2c1 QED,Please optimize the molecule Cc1ccc(F)c(C(=O)Nc2nccs2)c1 to have a lower QED value.,Cc1cc(C(=O)Nc2nccs2)c(F)cc1-c1ccccc1 @@ -14143,7 +14143,7 @@ BondNum,"Please generate a molecule consisting 8 single bonds, 2 double bonds, 2 FunctionalGroup,"There is a molecule with 1 benzene ring group, 2 amide groups, and 1 halo group.",CC(C)c1ccc(OCC(=O)NNC(=O)C2CC2)c(Br)c1 AddComponent,Please add a benzene ring to the molecule CCCNC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3ccc(C(=O)N(C)C)cc3)CC2)c1.,CCCNC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3ccc(C(=O)N(C)C)cc3)(c3ccccc3)CC2)c1 SubComponent,Substitute a nitro in the molecule Cc1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cn1 with a thiol.,Cc1ccc(Oc2ccc([SH]=O)cc2C#N)cn1 -DelComponent,Modify the molecule benzene ring by removing a Cc1cccc(P(c2ccccc2)c2cccc(S(=O)(=O)[O-])c2)c1.,CP(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1 +DelComponent,Modify the molecule Cc1cccc(P(c2ccccc2)c2cccc(S(=O)(=O)[O-])c2)c1 by removing a benzene ring.,CP(c1ccccc1)c1cccc(S(=O)(=O)[O-])c1 LogP,Modify the molecule c1ccc(Cc2cccn2Cc2ccccc2)cc1 to have a lower LogP value.,Cn1cccc1Cc1ccccc1 MR,Please optimize the molecule CC(CCl)CCc1ccc(F)cc1F to have a higher MR value.,CC(CCl)CCc1ccccc1F QED,Modify the molecule OCc1cccc(SCC2CCC3(CCCCC3)O2)c1 to decrease its QED value.,O=CCC(Sc1cccc(CO)c1)C1CCC2(CCCCC2)O1 @@ -14151,7 +14151,7 @@ AtomNum,"There is a molecule with 20 carbon atoms, 4 oxygen atoms, 1 nitrogen at BondNum,"There is a molecule consisting of 16 single bonds, 3 double bonds, 3 rotatable bonds, and 11 aromatic bonds.",CN1C(=O)CCc2cc(C(=O)N3CCCC3C(=O)Nc3nccs3)ccc21 FunctionalGroup,"The molecule is composed of 2 ester groups, 1 amine group, and 1 sulfide group.",COC(=O)c1sc(N2CC(C)C(C)C2)c(C(=O)OC)c1N AddComponent,Modify the molecule CCN(C1CCC[NH2+]C1)S(=O)(=O)N1CC(C)OC(C)C1 by adding a benzene ring.,CCN(C1C[NH2+]CC(c2ccccc2)C1)S(=O)(=O)N1CC(C)OC(C)C1 -SubComponent,Modify the molecule halo by substituting a COc1ccc2c(N)cc(-n3ccc(C(F)(F)F)n3)[nH+]c2c1C with a carboxyl.,COc1ccc2c(N)cc(-n3ccc(C(F)(F)C(=O)[OH])n3)[nH+]c2c1C +SubComponent,Modify the molecule COc1ccc2c(N)cc(-n3ccc(C(F)(F)F)n3)[nH+]c2c1C by substituting a halo with a carboxyl.,COc1ccc2c(N)cc(-n3ccc(C(F)(F)C(=O)[OH])n3)[nH+]c2c1C DelComponent,Please remove a amine from the molecule Nc1nc(NC2CCOCC2)c2ccsc2n1.,Nc1nc(C2CCOCC2)c2ccsc2n1 LogP,Modify the molecule CN(C)C(=O)CCNS(=O)(=O)c1cc(Br)c(F)cc1N to have a higher LogP value.,CCCNS(=O)(=O)c1cc(Br)c(F)cc1N MR,Optimize the molecule COc1ccccc1C[NH2+]C1CCCN(CCCCn2c(O)ccc2O)C1c1ccccc1 to have a higher MR value.,COc1ccccc1C[NH2+]C1CCCN(CCCC(O)n2c(O)ccc2O)C1c1ccccc1 @@ -14161,7 +14161,7 @@ BondNum,"Please generate a molecule with 10 single bonds, 2 double bonds, 7 rota FunctionalGroup,"The molecule contains 1 benzene ring group, 2 amine groups, and 1 sulfone group.",COCC(CNS(=O)(=O)c1c(N)ccc(C)c1C)OC AddComponent,Please add a benzene ring to the molecule SCCCCCCNc1nc(NCc2ccccc2)n[nH]1.,SCCC(CCCNc1nc(NCc2ccccc2)n[nH]1)c1ccccc1 SubComponent,Please substitute a halo in the molecule CC(CC([NH3+])c1cccc(OC(F)(F)F)c1)C(C)(C)C with a nitrile.,CC(CC([NH3+])c1cccc(OC(F)(F)C#N)c1)C(C)(C)C -DelComponent,Modify the molecule benzene ring by removing a O=C(Oc1ccccc1)c1ccccc1OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1.,O=C(O)c1ccccc1OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1 +DelComponent,Modify the molecule O=C(Oc1ccccc1)c1ccccc1OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1 by removing a benzene ring.,O=C(O)c1ccccc1OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1 LogP,Modify the molecule CC1=[NH+]CC2(CCc3c(cccc3-c3cncnc3)C2)N1 to increase its LogP value.,CC1CC2(CCc3c(cccc3-c3cncnc3)C2)N1 MR,Modify the molecule O=C1CCSC2CCCCC2(C(=O)NC2CCCCC2)N1Cc1ccco1 to have a higher MR value.,O=C1CCSC2CCCCC2(C(=O)NC2CCCC(O)C2)N1Cc1ccco1 QED,Modify the molecule Cc1ccc(C(=O)C(OC(=O)c2cnc3c(c2)c(C)nn3C)c2ccc(C)cc2)cc1 to increase its QED value.,CC(=O)C(OC(=O)c1cnc2c(c1)c(C)nn2C)c1ccc(C)cc1 @@ -14178,7 +14178,7 @@ AtomNum,"There is a molecule composed of 21 carbon atoms, 4 oxygen atoms, 3 nitr BondNum,"Please generate a molecule with 15 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",Cc1ccc([N+](=O)[O-])cc1NC(=O)C(F)(F)C(F)(F)C(F)(F)F FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 thioether group, and 1 sulfide group.",CCCCOCCSc1cccc(C(C)[NH2+]C)c1 AddComponent,Please add a hydroxyl to the molecule CCCC1CN(CC2CCC(C)(C)O2)C(CCC)C[NH2+]1.,CCCC1CN(CC2CCC(C)(C)O2)C(CC(C)O)C[NH2+]1 -SubComponent,Modify the molecule hydroxyl by substituting a Cc1cc(C)cc(N(C)C(=O)c2cc(O)ccc2N)c1 with a halo.,Cc1cc(C)cc(N(C)C(=O)c2cc(Br)ccc2N)c1 +SubComponent,Modify the molecule Cc1cc(C)cc(N(C)C(=O)c2cc(O)ccc2N)c1 by substituting a hydroxyl with a halo.,Cc1cc(C)cc(N(C)C(=O)c2cc(Br)ccc2N)c1 DelComponent,Modify the molecule CCOc1ccccc1C(=O)C(Cl)c1ccc(F)cc1 by removing a benzene ring.,CCOC(=O)C(Cl)c1ccc(F)cc1 LogP,Please modify the molecule O=C(Nc1nc2c(s1)C(=O)CCC2)c1ccc(COc2ccc(Br)cc2)o1 to decrease its LogP value.,ONc1ccc(OCc2ccc(C(=O)Nc3nc4c(s3)C(=O)CCC4)o2)cc1 MR,Please modify the molecule CCc1nc(Br)cc(OC2CCC(C)CC2)n1 to decrease its MR value.,CCc1nccc(OC2CCC(C)CC2)n1 @@ -14187,7 +14187,7 @@ AtomNum,"There is a molecule with 14 carbon atoms, 1 oxygen atom, 2 nitrogen ato BondNum,"The molecule contains 15 single bonds, 1 double bond, 3 rotatable bonds, and 11 aromatic bonds.",COc1ccc(-c2n[nH]c3c2CCN(C(=O)C2(C)CC2)CC3)cc1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 amide group.",O=C(c1ccccc1)N1CCC23CCCCCCC(CC1)(C2)[NH2+]3 AddComponent,Add a benzene ring to the molecule CCCOc1c(Br)cc(C=Nn2c(C)n[nH]c2=S)cc1OCC.,CCOc1cc(C=Nn2c(C)n[nH]c2=S)cc(Br)c1OCC(C)c1ccccc1 -SubComponent,Modify the molecule hydroxyl by substituting a CCC(CCO)CNC(=O)c1sc2ccc(Cl)cc2c1N with a aldehyde.,CC(=O)CCC(CC)CNC(=O)c1sc2ccc(Cl)cc2c1N +SubComponent,Modify the molecule CCC(CCO)CNC(=O)c1sc2ccc(Cl)cc2c1N by substituting a hydroxyl with a aldehyde.,CC(=O)CCC(CC)CNC(=O)c1sc2ccc(Cl)cc2c1N DelComponent,Modify the molecule CCN1C(=O)C(=O)N(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)C1=O by removing a amide.,CCN1C(=O)C(=O)N(C[NH+]2CCC(c3ccccc3)C2)C1=O LogP,Please modify the molecule CC(=O)Nc1cc(OCCO)cc(NC(C)=O)n1 to increase its LogP value.,CC(=O)Nc1cc(OCCO)ccn1 MR,Optimize the molecule Cc1cccc(SCC2(O)CCCC2)c1N to have a higher MR value.,Cc1cccc(SCC2(C(=O)[OH])CCCC2)c1N @@ -14196,7 +14196,7 @@ AtomNum,"The molecule contains 13 carbon atoms, 4 oxygen atoms, and 2 nitrogen a BondNum,"The molecule contains 4 single bonds, 1 double bond, 3 rotatable bonds, and 11 aromatic bonds.",O=C([O-])c1nncn1Cc1ccccc1 FunctionalGroup,"There is a molecule consisting of 1 thioether group, and 1 sulfide group.",C[NH+]1CCCCC1CCSc1nnnn1C(C)(C)C AddComponent,Please add a carboxyl to the molecule CCCCOc1ccc(CCCNc2ccc(OCCC)cc2)cc1.,CCCOc1ccc(NCCCc2ccc(OCCC(C)C(=O)O)cc2)cc1 -SubComponent,Modify the molecule halo by substituting a CC12CCC(I)CC1OC2 with a nitro.,CC12CCC(NO)CC1OC2 +SubComponent,Modify the molecule CC12CCC(I)CC1OC2 by substituting a halo with a nitro.,CC12CCC(NO)CC1OC2 DelComponent,Please remove a halo from the molecule CCCC[NH+](CC)C(C)(C)C(=O)Cl.,CCCC[NH+](CC)C(C)(C)C=O LogP,Please optimize the molecule CCC(C(=O)NCc1nc(-c2ccc3c(c2)OCO3)no1)c1ccccc1 to have a lower LogP value.,CCCC(=O)NCc1nc(-c2ccc3c(c2)OCO3)no1 MR,Please optimize the molecule CN1c2ccc(Cl)cc2CC12CC[NH2+]C2 to have a higher MR value.,CN1c2cc(C(=O)O)c(Cl)cc2CC12CC[NH2+]C2 @@ -14206,7 +14206,7 @@ BondNum,"Please generate a molecule with 23 single bonds, 1 double bond, 12 rota FunctionalGroup,"The molecule has 1 amine group, and 2 halo groups.",Cc1noc(CCNc2nc(Cl)ncc2Cl)n1 AddComponent,Modify the molecule Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1 by adding a hydroxyl.,Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)c(O)c1 SubComponent,Substitute a halo in the molecule Cc1cccc(CC(=O)N(Cc2ccccc2)c2nc3c(Cl)cccc3s2)c1 with a hydroxyl.,Cc1cccc(CC(=O)N(Cc2ccccc2)c2nc3c(O)cccc3s2)c1 -DelComponent,Remove a C#CCN(CC#N)C(=O)CC1CCCCO1 from the molecule nitrile.,C#CCN(C)C(=O)CC1CCCCO1 +DelComponent,Remove a nitrile from the molecule C#CCN(CC#N)C(=O)CC1CCCCO1.,C#CCN(C)C(=O)CC1CCCCO1 LogP,Optimize the molecule COCCOc1ccc(NS(=O)(=O)CCCCl)cn1 to have a higher LogP value.,COCCOc1ccc(S(=O)(=O)CCCCl)cn1 MR,Modify the molecule COC(OCCO)C(O)C(OC)C(C)O to decrease its MR value.,CCOC(OC)C(O)C(OC)C(C)O QED,Please modify the molecule CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1cc(Cl)ccc1OC to increase its QED value.,CCN(CC)C(=O)COC(=O)CCCC(=O)Nc1cc(Cl)ccc1OC @@ -14232,8 +14232,8 @@ AtomNum,"Please generate a molecule composed of 14 carbon atoms, 1 oxygen atom, BondNum,"The molecule is composed of 15 single bonds, 1 double bond, 1 triple bond, 5 rotatable bonds, and 6 aromatic bonds.",N#Cc1cc2c(nc1N(CC(=O)[O-])CC1CC1)CCCC2 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amide group, and 5 halo groups.",O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(Br)c1 AddComponent,Modify the molecule CC1CC2CC3CCCC[NH+]3CC2C2CC34OC5(O)C(O)CCC3C5CC(O)C4C12O by adding a hydroxyl.,CC1CC2CC3CCCC[NH+]3CC2C2CC34OC5(O)C(O)CCC3C5CC(O)C4(O)C12O -SubComponent,Modify the molecule halo by substituting a NNC(=O)c1ccc(CSc2cc(Cl)ccc2N)c(Br)c1 with a nitrile.,N#Cc1ccc(N)c(SCc2ccc(C(=O)NN)cc2Br)c1 -DelComponent,Remove a COc1ccc(C(=O)C2CCN(C(=O)Nc3ccn(Cc4ccccc4)n3)CC2)cc1 from the molecule benzene ring.,COc1ccc(C(=O)C2CCN(C(=O)Nc3ccn(C)n3)CC2)cc1 +SubComponent,Modify the molecule NNC(=O)c1ccc(CSc2cc(Cl)ccc2N)c(Br)c1 by substituting a halo with a nitrile.,N#Cc1ccc(N)c(SCc2ccc(C(=O)NN)cc2Br)c1 +DelComponent,Remove a benzene ring from the molecule COc1ccc(C(=O)C2CCN(C(=O)Nc3ccn(Cc4ccccc4)n3)CC2)cc1.,COc1ccc(C(=O)C2CCN(C(=O)Nc3ccn(C)n3)CC2)cc1 LogP,Please optimize the molecule COc1cc(C=Nn2c(CCc3ccccc3)nnc2SCc2ccccc2)ccc1O to have a higher LogP value.,COc1cccc(C=Nn2c(CCc3ccccc3)nnc2SCc2ccccc2)c1 MR,Optimize the molecule CC(C)CCCC(C)C1CCC2(C)C3NC(=O)C=C4CC(OC(=O)CCOc5ccc(N(CCCl)CCCl)cc5)CCC4(C)C3(C)CCC12C to have a higher MR value.,CC(C)CCCC(C)C1CCC2(C)C3NC(=O)C=C4CC(OC(=O)CCOc5ccc(N(CCS)CCCl)cc5)CCC4(C)C3(C)CCC12C QED,Please modify the molecule CCc1ccc(-c2nc(N)c(I)c(C3CC3)n2)o1 to decrease its QED value.,CCc1ccc(-c2nc(N)c(S)c(C3CC3)n2)o1 @@ -14241,8 +14241,8 @@ AtomNum,"The molecule is composed of 20 carbon atoms, 2 oxygen atoms, and 5 nitr BondNum,"Please generate a molecule with 14 single bonds, 2 double bonds, 7 rotatable bonds, and 12 aromatic bonds.",COCCNc1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=CC(C)=O)S2 FunctionalGroup,There is a molecule with and 2 benzene ring groups.,Cc1ccc(-c2c(N(C)CCc3ccccc3)oc3ccc(C)cc23)cc1 AddComponent,Please add a hydroxyl to the molecule [NH3+]CC1(C(=O)Nc2ccccc2)COC1.,[NH3+]CC1(C(=O)Nc2ccccc2O)COC1 -SubComponent,Modify the molecule halo by substituting a COc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)COc3ccccc3OC)sc2c1 with a nitrile.,COc1ccc2c(C#N)c(C(=O)NC(=S)NNC(=O)COc3ccccc3OC)sc2c1 -DelComponent,Please remove a CC12CC3(C)OC(C)(CC(C)(O1)C3(CP)c1ccc(C(C)(C)C)cc1)O2 from the molecule benzene ring.,CC12CC3(C)OC(C)(CC(C)(O1)C3(CP)C(C)(C)C)O2 +SubComponent,Modify the molecule COc1ccc2c(Cl)c(C(=O)NC(=S)NNC(=O)COc3ccccc3OC)sc2c1 by substituting a halo with a nitrile.,COc1ccc2c(C#N)c(C(=O)NC(=S)NNC(=O)COc3ccccc3OC)sc2c1 +DelComponent,Please remove a benzene ring from the molecule CC12CC3(C)OC(C)(CC(C)(O1)C3(CP)c1ccc(C(C)(C)C)cc1)O2.,CC12CC3(C)OC(C)(CC(C)(O1)C3(CP)C(C)(C)C)O2 LogP,Please optimize the molecule COc1ccc(C(C)NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)cc1OC to have a lower LogP value.,COc1ccc(C(C)NC(=O)C(C)Oc2cc(C)c(C#N)c(C)c2)cc1OC MR,Please modify the molecule NC(=O)c1ccc(NC(=O)CC[NH+]2CCSC3(CCCCC3)C2)cc1Cl to increase its MR value.,NC(=O)c1ccc(NC(=O)CC[NH+]2CCSC3(CCCCC3c3ccccc3)C2)cc1Cl QED,Please modify the molecule C[NH2+]Cc1c(C)cccc1Cl to increase its QED value.,C[NH2+]C(C#N)c1c(C)cccc1Cl @@ -14269,7 +14269,7 @@ BondNum,"There is a molecule consisting of 7 single bonds, 1 double bond, 3 rota FunctionalGroup,The molecule contains and 2 amide groups.,CCn1cc(-c2[nH]ncc2C(=O)N2CCN(C(=O)C(C)C)CC2)cn1 AddComponent,Add a benzene ring to the molecule CC1CCC(NC(=O)C(C(N)=[NH+]O)C(C)C)C1.,CC(C)C(C(=O)NC1CCC(C)(c2ccccc2)C1)C(N)=[NH+]O SubComponent,Please substitute a hydroxyl in the molecule OCc1ccc2c([S-])c(I)sc2c1 with a carboxyl.,O=C([OH])Cc1ccc2c([S-])c(I)sc2c1 -DelComponent,Remove a C=CC1C(OCc2ccccc2)C(OCc2ccccc2)C(C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOC)N1C(=O)OC(C)(C)C from the molecule benzene ring.,C=CC1C(OCc2ccccc2)C(OC)C(C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOC)N1C(=O)OC(C)(C)C +DelComponent,Remove a benzene ring from the molecule C=CC1C(OCc2ccccc2)C(OCc2ccccc2)C(C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOC)N1C(=O)OC(C)(C)C.,C=CC1C(OCc2ccccc2)C(OC)C(C(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OCOC)N1C(=O)OC(C)(C)C LogP,Please modify the molecule CC(C)(Cc1ccccc1)[NH+](CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1 to decrease its LogP value.,CC(C)(C)[NH+](CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1 MR,Please optimize the molecule COc1ccc(S(=O)(=O)N2CCCC2c2ccccc2Cl)cc1 to have a higher MR value.,COc1ccc(S(=O)(=O)N2CCCC2c2c(Cl)cccc2-c2ccccc2)cc1 QED,Optimize the molecule CN1C(=O)C2C3OC(C(c4ccc(O)cc4)=C3c3ccc(O)cc3)C2C1=O to have a lower QED value.,CN1C(=O)C2C3OC(C(c4ccc(O)cc4)=C3O)C2C1=O @@ -14296,7 +14296,7 @@ BondNum,"The molecule contains 19 single bonds, 3 double bonds, 11 rotatable bon FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 nitro group, and 1 halo group.",O=C([O-])c1cnc(Oc2ccc([N+](=O)[O-])c(F)c2)nc1 AddComponent,Add a benzene ring to the molecule Oc1ccc(-c2c(-c3ccccc3)c(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-c3ccc(-c4c(-c5ccccc5)cc(-c5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(-c6ccc(O)cc6)c5-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1.,Oc1ccc(-c2c(-c3ccccc3)c(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-c3ccc(-c4c(-c5ccccc5)cc(-c5c(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c(-c6ccc(O)cc6-c6ccccc6)c5-c5ccccc5)cc4-c4ccccc4)cc3)cc2)cc1 SubComponent,Substitute a halo in the molecule CN(C)C(=O)COCC1C[NH+](Cc2ccc(F)cc2)CC(C)(C)O1 with a carboxyl.,CN(C)C(=O)COCC1C[NH+](Cc2ccc(C(=O)[OH])cc2)CC(C)(C)O1 -DelComponent,Modify the molecule amide by removing a CC(C)Cn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1N1CCOCC1.,CC(C)Cn1c(Sc2ccccc2C(=O)NC2CC2)nnc1N1CCOCC1 +DelComponent,Modify the molecule CC(C)Cn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1N1CCOCC1 by removing a amide.,CC(C)Cn1c(Sc2ccccc2C(=O)NC2CC2)nnc1N1CCOCC1 LogP,Optimize the molecule CC(c1ccc(CSc2nccc[n+]2C)cc1)[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C to have a lower LogP value.,CC(c1ccc(CSc2nccc[n+]2C)c(O)c1)[Si](C)(O[Si](C)(C)C)O[Si](C)(C)O[Si](C)(C)C MR,Please optimize the molecule COc1ccc(C=Cc2cc(C(=O)[O-])nc(C(=O)[O-])c2)cc1 to have a lower MR value.,COC=Cc1cc(C(=O)[O-])nc(C(=O)[O-])c1 QED,Modify the molecule CC(C)C(C(=O)[O-])C1(c2cc[nH]c2)COC1 to increase its QED value.,CC(C)C(C(=O)[O-])C1(c2c[nH]cc2-c2ccccc2)COC1 @@ -14304,7 +14304,7 @@ AtomNum,"There is a molecule consisting of 14 carbon atoms, 2 oxygen atoms, 1 ni BondNum,"There is a molecule composed of 20 single bonds, 3 double bonds, 4 rotatable bonds, and 5 aromatic bonds.",CC1CN(S(=O)(=O)N2CCN(C(=O)Cc3ccnn3C)CC2)CC(C)O1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amine group, and 1 sulfone group.",CCNS(=O)(=O)c1ccc(N2CCCC2C(=O)[O-])cc1 AddComponent,Please add a aldehyde to the molecule Cc1ccsc1C(O)COc1ccc(Cl)cc1.,Cc1ccsc1C(O)COc1ccc(Cl)c(CC=O)c1 -SubComponent,Substitute a CC(C[NH2+]Cc1ccccc1OCC#N)N1CCCCC1 in the molecule nitrile with a aldehyde.,CC(=O)COc1ccccc1C[NH2+]CC(C)N1CCCCC1 +SubComponent,Substitute a nitrile in the molecule with a aldehyde.,CC(=O)COc1ccccc1C[NH2+]CC(C)N1CCCCC1 DelComponent,Please remove a benzene ring from the molecule COC(=O)c1ccccc1NC(=O)c1ccc(C2SCCCS2)cc1.,COC(=O)NC(=O)c1ccc(C2SCCCS2)cc1 LogP,Please optimize the molecule CCC(C)C(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C[NH3+])C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-] to have a higher LogP value.,CCC(C)C(NC(=O)C(CO)NC(=O)C([NH3+])CO)C(=O)NC(CCSC)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)[O-] MR,Please modify the molecule CC(Sc1nnc(-c2ccccc2)o1)c1ccc(F)cc1 to increase its MR value.,CC(Sc1nnc(-c2ccccc2)o1)c1ccc(NO)cc1 @@ -14314,7 +14314,7 @@ BondNum,"The molecule has 11 single bonds, 4 double bonds, 7 rotatable bonds, an FunctionalGroup,"The molecule contains 1 benzene ring group, and 2 ester groups.",CCOC(=O)CC1c2cccc(-c3ccccc3)c2OC(=N)C1C(=O)OCC AddComponent,Modify the molecule CSc1cncc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)c1 by adding a benzene ring.,CSc1cncc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2c2ccccc2)c1 SubComponent,Substitute a hydroxyl in the molecule CCC(CO)Nc1ncc(C(=O)[O-])cc1Cl with a nitrile.,CCC(CC#N)Nc1ncc(C(=O)[O-])cc1Cl -DelComponent,Modify the molecule benzene ring by removing a COc1c(C)cnc(CNC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1C.,COc1c(C)cnc(CNC(=O)Cc2csc(C(F)(F)F)n2)c1C +DelComponent,Modify the molecule COc1c(C)cnc(CNC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1C by removing a benzene ring.,COc1c(C)cnc(CNC(=O)Cc2csc(C(F)(F)F)n2)c1C LogP,Modify the molecule NS(=O)(=O)c1ccc(NC(=O)NCCc2nnc3n2CCCCC3)cc1 to have a lower LogP value.,NS(=O)(=O)NC(=O)NCCc1nnc2n1CCCCC2 MR,Please modify the molecule CC(C)(C)C1CCN(c2nc(Cl)cs2)C1 to decrease its MR value.,CC(C)(C)C1CCN(c2nccs2)C1 QED,Optimize the molecule Cc1c(-c2ccccc2F)[nH]c2ccc(CNC(=O)C3CC[NH+](CCO)CC3)cc12 to have a lower QED value.,Cc1c(-c2ccccc2F)[nH]c2ccc(CNC(=O)C3CC[NH+](CCO)CC3O)cc12 @@ -14322,7 +14322,7 @@ AtomNum,"The molecule is composed of 13 carbon atoms, 1 oxygen atom, and 3 nitro BondNum,"Please generate a molecule with 10 single bonds, 1 double bond, 4 rotatable bonds, and 6 aromatic bonds.",CC(=O)NCc1cccc(NCC(C)(C)C)c1 FunctionalGroup,"Please generate a molecule consisting 1 amide group, and 1 sulfide group.",Cc1c(C(=O)Nc2ncn[nH]2)sc2nnc(C(C)C)n12 AddComponent,Modify the molecule Cc1ccc(C[NH+](CCCO)C2CCCc3ccccc32)nc1 by adding a carboxyl.,Cc1ccc(C[NH+](CCCO)C2CCCc3ccccc32)nc1C(=O)O -SubComponent,Modify the molecule nitrile by substituting a N#Cc1cc2c(nc1N1CCC(Cn3cnccc3=O)CC1)CCC2 with a hydroxyl.,O=c1ccncn1CC1CCN(c2nc3c(cc2O)CCC3)CC1 +SubComponent,Modify the molecule N#Cc1cc2c(nc1N1CCC(Cn3cnccc3=O)CC1)CCC2 by substituting a nitrile with a hydroxyl.,O=c1ccncn1CC1CCN(c2nc3c(cc2O)CCC3)CC1 DelComponent,Remove a halo from the molecule CN(C(=O)OC(C)(C)C)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1.,CN(C(=O)OC(C)(C)C)C1CCN(C(=O)OCc2cccc(Cl)c2)CC1 LogP,Please modify the molecule O=C([O-])c1cccc(CNC(=O)N(CCO)C2CC2)c1 to increase its LogP value.,CC(=O)CCN(C(=O)NCc1cccc(C(=O)[O-])c1)C1CC1 MR,Please modify the molecule Cc1cc(-c2ncccc2-c2ccc3nc(N)ccc3c2)ccc1F to increase its MR value.,CC(=O)c1ccc(-c2ncccc2-c2ccc3nc(N)ccc3c2)cc1C @@ -14332,7 +14332,7 @@ BondNum,"Please generate a molecule with 10 single bonds, 1 double bond, 6 rotat FunctionalGroup,"The molecule is composed of 4 thioether groups, and 3 sulfide groups.",O=C([O-])C1CCc2sc(C3CSCCS3)nc21 AddComponent,Modify the molecule COc1ccc(C2O[NH+]=C(c3ccc(C(=O)[O-])cc3)N2c2ccccc2)cc1 by adding a hydroxyl.,COc1ccc(C2O[NH+]=C(c3ccc(C(=O)[O-])cc3)N2c2ccccc2)cc1O SubComponent,Please substitute a hydroxyl in the molecule C[NH2+]C(O)(C(=O)C=C(C)C(N)=O)C(O)C(O)C(O)CO with a nitrile.,C[NH2+]C(C#N)(C(=O)C=C(C)C(N)=O)C(O)C(O)C(O)CO -DelComponent,Please remove a NNC(c1ncccc1Br)C1CCCc2cccnc21 from the molecule halo.,NNC(c1ccccn1)C1CCCc2cccnc21 +DelComponent,Please remove a halo from the molecule NNC(c1ncccc1Br)C1CCCc2cccnc21.,NNC(c1ccccn1)C1CCCc2cccnc21 LogP,Please modify the molecule O=C(NO)c1cnc(N2CCn3c(nnc3C(F)(F)F)C2)nc1 to decrease its LogP value.,O=C(NO)c1cnc(N2Cc3nnc(C(F)(F)F)n3CC2C(=O)O)nc1 MR,Modify the molecule Cn1nnc(N(C(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)C(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)n1 to decrease its MR value.,Cn1nnc(N(C(=O)C=Cc2cccc([N+](=O)[O-])c2)C(=O)C=Cc2ccc(Cl)c([N+](=O)[O-])c2)n1 QED,Modify the molecule N#Cc1ccc(N2CCCCN2Cc2cn[nH]c2-c2ccccc2C(F)(F)F)c2ccccc12 to have a higher QED value.,N#Cc1ccc(N2CCCCN2Cc2cn[nH]c2-c2ccccc2C(F)(F)C#N)c2ccccc12 @@ -14341,7 +14341,7 @@ BondNum,"The molecule contains 8 single bonds, 1 double bond, 4 rotatable bonds, FunctionalGroup,The molecule consists of and 1 hydroxyl group.,CCC(C)[NH+]1CCCC(C)(CO)C1 AddComponent,Please add a thiol to the molecule CC1C(=O)NC(=O)CN1c1cccc(C(=O)[O-])c1N.,CC1C(=O)NC(=O)CN1c1ccc(S)c(C(=O)[O-])c1N SubComponent,Substitute a halo in the molecule Cc1cn(-c2c(Cl)ccc3nsnc23)c(SCC(=O)[O-])[nH+]1 with a nitrile.,Cc1cn(-c2c(C#N)ccc3nsnc23)c(SCC(=O)[O-])[nH+]1 -DelComponent,Modify the molecule amide by removing a C=CCn1c(SC(C)C(=O)Nc2ccc(Cl)cc2)nc2ccccc2c1=O.,C=CCn1c([SH](C)c2ccc(Cl)cc2)nc2ccccc2c1=O +DelComponent,Modify the molecule C=CCn1c(SC(C)C(=O)Nc2ccc(Cl)cc2)nc2ccccc2c1=O by removing a amide.,C=CCn1c([SH](C)c2ccc(Cl)cc2)nc2ccccc2c1=O LogP,Modify the molecule CCCCC(O[Si](C)(C)C)C(=O)Cl to have a lower LogP value.,CCCCC(O[Si](C)(C)C)C(=O)O MR,Optimize the molecule CCC1CCC([NH2+]CCOCC(N)=O)C1 to have a lower MR value.,CCC1CCC([NH2+]CCO)C1 QED,Modify the molecule CCNc1ncnc(NCc2ccncc2C)c1CC to increase its QED value.,CCc1ncnc(NCc2ccncc2C)c1CC @@ -14349,7 +14349,7 @@ AtomNum,"Please generate a molecule composed of 13 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule composed of 12 single bonds, 2 double bonds, 1 triple bond, 5 rotatable bonds, and 6 aromatic bonds.",C#CC1(C(=O)OCc2ccccc2)CC1C(=O)OCC FunctionalGroup,There is a molecule consisting of and 1 amine group.,CCCn1ncnc1Cn1cc(N)cn1 AddComponent,Modify the molecule Nc1ccc(C(O)C[NH2+]CC2CCc3cc(NS(=O)(=O)c4ccc(-n5nnn(CCCCC6CCC6)c5=O)cc4)ccc3O2)cn1 by adding a amine.,Nc1ccc(C(O)C[NH2+]CC2CCc3cc(NS(=O)(=O)c4ccc(-n5nnn(CC(N)CCC6CCC6)c5=O)cc4)ccc3O2)cn1 -SubComponent,Modify the molecule halo by substituting a CC[NH2+]C(Cc1cc(F)ccc1F)C1CCCCS1 with a nitro.,CC[NH2+]C(Cc1cc(NO)ccc1F)C1CCCCS1 +SubComponent,Modify the molecule CC[NH2+]C(Cc1cc(F)ccc1F)C1CCCCS1 by substituting a halo with a nitro.,CC[NH2+]C(Cc1cc(NO)ccc1F)C1CCCCS1 DelComponent,Remove a benzene ring from the molecule CNC(=O)C(Cc1ccccc1)NC(=O)C(=O)C=Cc1ccccc1.,C=CC(=O)C(=O)NC(Cc1ccccc1)C(=O)NC LogP,Modify the molecule Cc1cc(-c2nnc(-c3ccc(Cl)cc3)o2)n[nH]1 to have a lower LogP value.,Cc1cc(-c2nnc(-c3ccccc3)o2)n[nH]1 MR,Modify the molecule COCC(O)C[NH+]1CCCC(C(C)C)CC1 to have a lower MR value.,COCCC[NH+]1CCCC(C(C)C)CC1 @@ -14359,7 +14359,7 @@ BondNum,"There is a molecule composed of 11 single bonds, 2 double bonds, 1 trip FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, 1 amine group, and 2 halo groups.",O=C(NCc1cc(-c2ccccc2)no1)C1CC(F)(F)CN1 AddComponent,Please add a hydroxyl to the molecule Cc1cc(Br)c2oc(C[NH2+]C(C)C)c(C3CC3)c2c1.,Cc1cc(Br)c2oc(C[NH2+]C(C)C)c(C3CC3)c2c1O SubComponent,Modify the molecule Cc1nn(C)c(Cl)c1CC(=O)NCC(O)CC(C)C by substituting a hydroxyl with a thiol.,Cc1nn(C)c(Cl)c1CC(=O)NCC(S)CC(C)C -DelComponent,Remove a CCCC(C)(NC(=O)CNC(=O)Cc1cccc(F)c1)C(=O)[O-] from the molecule benzene ring.,CCCC(C)(NC(=O)CNC(=O)CF)C(=O)[O-] +DelComponent,Remove a benzene ring from the molecule CCCC(C)(NC(=O)CNC(=O)Cc1cccc(F)c1)C(=O)[O-].,CCCC(C)(NC(=O)CNC(=O)CF)C(=O)[O-] LogP,Modify the molecule CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)O)C(=O)[O-] to have a higher LogP value.,CC(O)C(NC(=O)C(CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(c1ccc(O)cc1)C(C)C(=O)[O-] MR,Optimize the molecule Cc1cc(CC(C)(O)c2cccnc2)c2[nH]c3c(c2c1)CC[NH+](C)C3 to have a higher MR value.,Cc1cc(CC(C)(O)c2cccnc2)c2[nH]c3c(c2c1)C(c1ccccc1)C[NH+](C)C3 QED,Please modify the molecule Cc1ccc(C(=O)c2ccc(Br)cc2)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 to increase its QED value.,Cc1ccc(C(=O)c2ccc(O)cc2)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1 @@ -14403,8 +14403,8 @@ AtomNum,"The molecule is composed of 15 carbon atoms, 1 oxygen atom, and 1 nitro BondNum,"The molecule contains 15 single bonds, 2 double bonds, 4 rotatable bonds, and 11 aromatic bonds.",COC(=O)C1CCN(C(=O)Cc2cc(-c3ccc(F)cc3F)on2)CC1 FunctionalGroup,There is a molecule with and 1 amide group.,C[NH2+]CC1(C)CCCN1C(=O)CC(C)C AddComponent,Please add a benzene ring to the molecule CCOC(=O)N1CC2CCC(O)C(C2)C1.,CCOC(=O)N1CC2CCC(O)(c3ccccc3)C(C2)C1 -SubComponent,Modify the molecule halo by substituting a C[NH2+]CCN(C)S(=O)(=O)c1cc(C(=O)[O-])oc1Br with a thiol.,C[NH2+]CCN(C)S(=O)(=O)c1cc(C(=O)[O-])oc1S -DelComponent,Please remove a CC(C)(C)OC(=O)N1CC[NH2+]C(C(N)=O)C1 from the molecule amide.,CC(C)(C)OC(=O)N1CC[NH2+]C1 +SubComponent,Modify the molecule C[NH2+]CCN(C)S(=O)(=O)c1cc(C(=O)[O-])oc1Br by substituting a halo with a thiol.,C[NH2+]CCN(C)S(=O)(=O)c1cc(C(=O)[O-])oc1S +DelComponent,Please remove a amide from the molecule CC(C)(C)OC(=O)N1CC[NH2+]C(C(N)=O)C1.,CC(C)(C)OC(=O)N1CC[NH2+]C1 LogP,Modify the molecule COc1ccccc1SCCCOc1cccc(N)c1 to have a lower LogP value.,COSCCCOc1cccc(N)c1 MR,Modify the molecule CCNC(NC1C2CCOC2C1(C)C)=[NH+]CC(C)Oc1cccc(OC)c1 to decrease its MR value.,CCNC(CC(C)Oc1cccc(OC)c1)NC1C2CCOC2C1(C)C QED,Modify the molecule CC(c1ccncc1)C([NH3+])CCc1ccccc1 to have a lower QED value.,CCC([NH3+])C(C)c1ccncc1 @@ -14412,7 +14412,7 @@ AtomNum,"There is a molecule with 12 carbon atoms, 2 nitrogen atoms, 1 fluorine BondNum,"Please generate a molecule with 19 single bonds, 1 double bond, 3 rotatable bonds, and 11 aromatic bonds.",Cc1nc(C(=O)N2CC[NH+](C3CCCN(C)C3)CC2)nn1-c1ccc(Cl)cc1 FunctionalGroup,"Please generate a molecule consisting 1 ketone group, 1 ester group, and 1 amide group.",CCOC(=O)C(=O)c1ccc2c(c1)N(C)C(=O)C2 AddComponent,Please add a amine to the molecule C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(C(N)=S)c2)CC1.,C[NH+]1CCN(S(=O)(=O)c2cc(C(N)=S)c(F)cc2N)CC1 -SubComponent,Substitute a O=C([O-])c1[nH]c2c(-c3c(N4CCOCC4)cccc3C(F)(F)F)cccc2c1CCCOc1cccc2ccccc12 in the molecule halo with a carboxyl.,O=C([O-])c1[nH]c2c(-c3c(N4CCOCC4)cccc3C(F)(F)C(=O)[OH])cccc2c1CCCOc1cccc2ccccc12 +SubComponent,Substitute a halo in the molecule with a carboxyl.,O=C([O-])c1[nH]c2c(-c3c(N4CCOCC4)cccc3C(F)(F)C(=O)[OH])cccc2c1CCCOc1cccc2ccccc12 DelComponent,Please remove a benzene ring from the molecule Oc1ccc(C2=C3C=CC(=N3)C(c3ccc(O)cc3)=c3ccc([nH]3)=C(c3ccc(O)cc3)C3=NC(=C(c4ccc(O)cc4)C4CC=C2[NH2+]4)C=C3)cc1.,OC1=C2C=CC(=N2)C(c2ccc(O)cc2)=c2ccc([nH]2)=C(c2ccc(O)cc2)C2=NC(=C(c3ccc(O)cc3)C3CC=C1[NH2+]3)C=C2 LogP,Modify the molecule [NH3+]C(COCC([NH3+])C(=O)NCCCS(=O)(=O)[O-])C(=O)NCCCSOOO to have a higher LogP value.,[NH3+]C(COCC([NH3+])C(=O)NCCCS(=O)(=O)[O-])C(=O)NCCCSOO MR,Modify the molecule CCCOc1ccc(CN2C(=O)NC(=O)C(=Cc3cc(I)c(OCCC)c(OC)c3)C2=O)cc1OC to have a lower MR value.,CCCOc1ccc(CN2C(=O)NC(=O)C(=Cc3cc(OC)c(OCCC)c(C(=O)[OH])c3)C2=O)cc1OC @@ -14421,7 +14421,7 @@ AtomNum,"The molecule contains 18 carbon atoms, 2 oxygen atoms, and 3 nitrogen a BondNum,"The molecule is composed of 17 single bonds, 7 rotatable bonds, and 5 aromatic bonds.",CCCCc1nc(Cl)c(C[NH2+]C2CCOC2C2CC2)[nH]1 FunctionalGroup,"The molecule is composed of 2 amide groups, 1 halo group, and 1 nitrile group.",CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(N2CC3(CN(C(=O)c4cncc(C#N)c4)C3)C2)c1 AddComponent,Add a benzene ring to the molecule CC1CCC(NC(=O)Cc2c[nH]c3ccccc23)CC1C.,CC1CCC(NC(=O)C(c2ccccc2)c2c[nH]c3ccccc23)CC1C -SubComponent,Modify the molecule halo by substituting a COC(=O)N1CCCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C(N)=O)nc3)c2)C1 with a hydroxyl.,COC(=O)N1CCCC(Oc2cc(O)cc(NC(=O)Nc3ccc(C(N)=O)nc3)c2)C1 +SubComponent,Modify the molecule COC(=O)N1CCCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C(N)=O)nc3)c2)C1 by substituting a halo with a hydroxyl.,COC(=O)N1CCCC(Oc2cc(O)cc(NC(=O)Nc3ccc(C(N)=O)nc3)c2)C1 DelComponent,Remove a nitrile from the molecule CCOC(=O)C1CC(OCC)N2C(=C1C#N)Sc1ccccc12.,CCOC(=O)C1C=C2Sc3ccccc3N2C(OCC)C1 LogP,Please modify the molecule CNS(=O)(=O)CCNC(=O)Nc1ccc(Br)cc1 to decrease its LogP value.,CNS(=O)(=O)CCNC(=O)Nc1ccc(C#N)cc1 MR,Modify the molecule COC(=O)CN(C)C(=O)COc1ccc(Cl)c(C)c1 to decrease its MR value.,COC(=O)C(C)Oc1ccc(Cl)c(C)c1 @@ -14430,7 +14430,7 @@ AtomNum,"There is a molecule consisting of 14 carbon atoms, 3 oxygen atoms, 1 ni BondNum,"There is a molecule with 11 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",C[NH2+]CC1CCCN1c1ccc([N+](=O)[O-])c2ccncc12 FunctionalGroup,"The molecule consists of 1 amine group, and 1 nitrile group.",N#Cc1cc(N)cnc1OCCC1CCC1 AddComponent,Add a hydroxyl to the molecule CCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3cccc(C)c3)c(OC)c1)C(C(C)=O)=C(C)N2.,CCCCSc1nc2n(n1)C(c1cc(Br)c(OC(O)c3cccc(C)c3)c(OC)c1)C(C(C)=O)=C(C)N2 -SubComponent,Modify the molecule halo by substituting a O=C(Cn1ncc(I)cc1=O)Nc1ccccc1F with a thiol.,O=C(Cn1ncc(S)cc1=O)Nc1ccccc1F +SubComponent,Modify the molecule O=C(Cn1ncc(I)cc1=O)Nc1ccccc1F by substituting a halo with a thiol.,O=C(Cn1ncc(S)cc1=O)Nc1ccccc1F DelComponent,Remove a benzene ring from the molecule CS(=O)(=O)N1CC[NH+](Cc2ccc(C(=O)NN)cc2)CC1.,CS(=O)(=O)N1CC[NH+](CC(=O)NN)CC1 LogP,Please optimize the molecule CC1CCN(S(=O)(=O)c2ncccc2NN)CC1O to have a higher LogP value.,CC1CCN(S(=O)(=O)c2ncccc2NN)CC1F MR,Modify the molecule CC1=Cc2c(C)ccc(C(Cl)(Cl)c3ccccc3)c2C1 to decrease its MR value.,CC1=Cc2c(C)ccc(C(Cl)(NO)c3ccccc3)c2C1 @@ -14466,8 +14466,8 @@ AtomNum,"Please generate a molecule with 24 carbon atoms, 5 oxygen atoms, 4 nitr BondNum,"Please generate a molecule composed of 8 single bonds, 4 rotatable bonds, and 10 aromatic bonds.",CC([NH3+])C(Sc1nncn1C)c1cnn(C)c1 FunctionalGroup,The molecule has and 1 amide group.,COC(=O)NC(C(=O)Nc1nc(C(C)C)nn1C)C(C)C AddComponent,Add a benzene ring to the molecule CSCCCNC(NCC1CN2CC[NH+]1CC2)=[NH+]Cc1nnc(C)n1C.,CSCCCNC(NCC1CN2CC[NH+]1CC2c1ccccc1)=[NH+]Cc1nnc(C)n1C -SubComponent,Substitute a CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccc(C(F)(F)F)cc1 in the molecule halo with a nitro.,CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccc(C(F)(F)NO)cc1 -DelComponent,Please remove a COc1ccc(C2(C(=O)N3CCC([NH+]4CC(O)CC4C(=O)NCc4cccc(OC)c4)CC3)CC2)cc1 from the molecule benzene ring.,COCNC(=O)C1CC(O)C[NH+]1C1CCN(C(=O)C2(c3ccc(OC)cc3)CC2)CC1 +SubComponent,Substitute a halo in the molecule with a nitro.,CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1ccc(C(F)(F)NO)cc1 +DelComponent,Please remove a benzene ring from the molecule COc1ccc(C2(C(=O)N3CCC([NH+]4CC(O)CC4C(=O)NCc4cccc(OC)c4)CC3)CC2)cc1.,COCNC(=O)C1CC(O)C[NH+]1C1CCN(C(=O)C2(c3ccc(OC)cc3)CC2)CC1 LogP,Modify the molecule Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)cc1 to have a higher LogP value.,Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(Cl)c2)C(=O)N3)c(-c2ccccc2)c1 MR,Optimize the molecule COCc1nc2ncnn2c(N)c1-c1cccc(Cl)c1 to have a lower MR value.,COCc1nc2ncnn2cc1-c1cccc(Cl)c1 QED,Modify the molecule Cc1cccc(C(C)NC(=O)c2cccc(CCC(C)(C)O)c2)n1 to decrease its QED value.,CC(=O)C(C)(C)CCc1cccc(C(=O)NC(C)c2cccc(C)n2)c1 @@ -14476,7 +14476,7 @@ BondNum,"Please generate a molecule with 12 single bonds, 4 double bonds, 6 rota FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amine group, 1 halo group, 2 sulfide groups, and 1 sulfone group.",Cc1cc(S(=O)(=O)Nc2cc(Cl)ccc2Sc2nncn2C)c(C)s1 AddComponent,Add a carboxyl to the molecule NSCNc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5ccc(Br)cc45)nc3c2c1.,NSCNc1ccc2c3ccccc3c3[nH]c(-c4c[nH]c5c(C(=O)O)cc(Br)cc45)nc3c2c1 SubComponent,Please substitute a hydroxyl in the molecule COC(=O)C[NH2+]C(C)C(C)O with a halo.,COC(=O)C[NH2+]C(C)C(C)Cl -DelComponent,Modify the molecule halo by removing a CCOc1cc(CO)cc(Br)c1OCC(=O)Nc1ccccc1C.,CCOc1cc(CO)ccc1OCC(=O)Nc1ccccc1C +DelComponent,Modify the molecule CCOc1cc(CO)cc(Br)c1OCC(=O)Nc1ccccc1C by removing a halo.,CCOc1cc(CO)ccc1OCC(=O)Nc1ccccc1C LogP,Optimize the molecule O=C([O-])C1=CC=C(c2ccccc2)C(=O)C1 to have a higher LogP value.,O=C([O-])C1=CC=C(c2cccc(-c3ccccc3)c2)C(=O)C1 MR,Modify the molecule C[NH+](C)CCCNC(=O)c1cccc(Nc2cccnc2)c1 to have a higher MR value.,C[NH+](C)CCCNC(=O)c1cccc(Nc2cncc(-c3ccccc3)c2)c1 QED,Please modify the molecule CC(C)N(CC(N)=O)c1nccc(C#N)c1Cl to decrease its QED value.,CC(C)N(CC(N)=O)c1nccc(C#N)c1NO @@ -14485,7 +14485,7 @@ BondNum,"The molecule is composed of 7 single bonds, 5 rotatable bonds, and 10 a FunctionalGroup,"There is a molecule with 1 benzene ring group, and 2 amide groups.",CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)NCC(=O)[O-] AddComponent,Add a aldehyde to the molecule CC[NH2+]C1CCC(c2ccccc2OC(C)C)C1C.,CC[NH2+]C1CCC(c2ccccc2OC(C)C)C1CCC=O SubComponent,Substitute a halo in the molecule CC(C)(Br)C(=O)NC1C(C)(C)C1(C)C with a carboxyl.,CC(C)(C(=O)[OH])C(=O)NC1C(C)(C)C1(C)C -DelComponent,Remove a OCCc1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC(F)(F)F from the molecule halo.,OCCc1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC(F)F +DelComponent,Remove a halo from the molecule OCCc1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC(F)(F)F.,OCCc1cc(-c2ccc(OC(F)(F)F)cc2)nn1CC(F)F LogP,Please optimize the molecule O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(N2CCCC2)n1 to have a higher LogP value.,c1ccc(N2CCCC2)n-1-c1ccc(N2CCCCC2)cc1 MR,Optimize the molecule Cn1nnc(C[NH2+]C2(CCl)CCCC2)n1 to have a lower MR value.,Cn1nnc(C[NH2+]C2(C)CCCC2)n1 QED,Optimize the molecule Nc1ccn(OP(N)(=O)On2ccc(N)nc2=O)c(=O)n1 to have a lower QED value.,Nc1ccn(OP(N)(=O)On2cc(O)c(N)nc2=O)c(=O)n1 @@ -14494,7 +14494,7 @@ BondNum,"The molecule consists of 15 single bonds, 1 double bond, 3 rotatable bo FunctionalGroup,Please generate a molecule with and 1 halo group.,CCCCN(c1ncc(F)cc1C[NH2+]C)C(C)CC AddComponent,Please add a hydroxyl to the molecule CC(=O)c1cccc(-n2nnnc2C=Cc2ccccc2)c1.,CC(=O)c1cccc(-n2nnnc2C=Cc2ccccc2)c1O SubComponent,Substitute a hydroxyl in the molecule CCOC(=O)CCCCCN(CCCS(=O)(=O)[O-])c1cccc(O)c1 with a aldehyde.,CC(=O)c1cccc(N(CCCCCC(=O)OCC)CCCS(=O)(=O)[O-])c1 -DelComponent,Modify the molecule amine by removing a CCC(=[NH2+])N1CCC[NH+](CC)CC1C.,CCCN1CCC[NH+](CC)CC1C +DelComponent,Modify the molecule CCC(=[NH2+])N1CCC[NH+](CC)CC1C by removing a amine.,CCCN1CCC[NH+](CC)CC1C LogP,Optimize the molecule Cc1cc(C(=O)[O-])cc2nc(C(C)(F)F)c(CC3CCC(F)(F)CC3)n12 to have a lower LogP value.,Cc1cc(C(=O)[O-])cc2nc(C(C)F)c(CC3CCC(F)(F)CC3)n12 MR,Please modify the molecule CCc1ccc(NC(=O)c2nc(-c3ccc(Br)cc3)n(-c3cccc(C)c3)n2)cc1 to decrease its MR value.,CCc1ccc(NC(=O)c2nc(-c3ccc(O)cc3)n(-c3cccc(C)c3)n2)cc1 QED,Modify the molecule COC(=O)c1ccccc1N1C(=O)C(O)=C(c2ccc(OCC(C)C)cc2)C1c1ccc(OCC(C)C)cc1 to have a lower QED value.,COC(=O)c1ccccc1N1C(=O)C=C(c2ccc(OCC(C)C)cc2)C1c1ccc(OCC(C)C)cc1 @@ -14512,7 +14512,7 @@ BondNum,"Please generate a molecule with 6 single bonds, 1 double bond, 1 rotata FunctionalGroup,"The molecule has 1 benzene ring group, 3 halo groups, 1 sulfide group, and 1 sulfone group.",Cc1nnc2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)C(C(=O)[O-])C3)nn12 AddComponent,Add a hydroxyl to the molecule CC(C)n1c(-c2cc(Br)ccc2Cl)n[nH]c1=S.,CC(C)(O)n1c(-c2cc(Br)ccc2Cl)n[nH]c1=S SubComponent,Please substitute a halo in the molecule COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccc(-c3ccc(Cl)cc3)cc2)NC(=O)OC2CCOC2)cc1 with a nitro.,COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc2ccc(-c3ccc(NO)cc3)cc2)NC(=O)OC2CCOC2)cc1 -DelComponent,Modify the molecule halo by removing a CN(Cc1ccc(Cl)s1)c1ncc(F)cc1C[NH3+].,CN(Cc1ccc(Cl)s1)c1ncccc1C[NH3+] +DelComponent,Modify the molecule CN(Cc1ccc(Cl)s1)c1ncc(F)cc1C[NH3+] by removing a halo.,CN(Cc1ccc(Cl)s1)c1ncccc1C[NH3+] LogP,Modify the molecule COc1c(Cl)ccc(Cl)c1C(=O)NCC(=O)[O-] to have a lower LogP value.,COc1c(O)ccc(Cl)c1C(=O)NCC(=O)[O-] MR,Optimize the molecule CCC=CCC=CCC=CCC=CCCCCC(=O)OCOC1=Nc2cc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1 to have a higher MR value.,CCC=CCC=C(CC=CCC=CCCCCC(=O)OCOC1=Nc2cc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)ccc2CC1)c1ccccc1 QED,Modify the molecule COc1ccccc1N1CC(=O)N(c2ccc(Br)cc2)C(c2ccccc2)C1=O to have a higher QED value.,COc1ccccc1N1CC(=O)N(c2ccc(O)cc2)C(c2ccccc2)C1=O @@ -14521,7 +14521,7 @@ BondNum,"There is a molecule composed of 14 single bonds, and 3 rotatable bonds. FunctionalGroup,"The molecule has 1 amine group, and 1 halo group.",Brc1cncc(CNc2cnc3ccccc3c2)c1 AddComponent,Add a amine to the molecule Cc1[nH]nc2nc(-c3ccccc3O)cc(C(=O)[O-])c12.,Cc1[nH]nc2nc(-c3ccc(N)cc3O)cc(C(=O)[O-])c12 SubComponent,Substitute a hydroxyl in the molecule CCCCCCn1cc(C(=O)c2cc(O)ccc2O)ccc1=O with a thiol.,CCCCCCn1cc(C(=O)c2cc(S)ccc2O)ccc1=O -DelComponent,Remove a [NH3+]CCC(O)P(=O)([O-])[O-] from the molecule hydroxyl.,[NH3+]CCCP(=O)([O-])[O-] +DelComponent,Remove a hydroxyl from the molecule [NH3+]CCC(O)P(=O)([O-])[O-].,[NH3+]CCCP(=O)([O-])[O-] LogP,Please optimize the molecule CCCCCCCCS(=O)C(Cc1ccccc1)C(=O)[O-] to have a lower LogP value.,CCCCCCCCS(=O)C(C)C(=O)[O-] MR,Optimize the molecule Cc1ccc(C(C)[NH2+]CC2Cc3cc(Br)ccc3O2)cc1 to have a lower MR value.,Cc1ccc(C(C)[NH2+]CC2Cc3cc(C#N)ccc3O2)cc1 QED,Modify the molecule Cc1ccc(CN(CC[NH+](C)C)S(N)(=O)=O)o1 to decrease its QED value.,Cc1ccc(CN(CC[NH+](C)C)[SH](=O)=O)o1 @@ -14529,7 +14529,7 @@ AtomNum,"Please generate a molecule with 27 carbon atoms, and 4 oxygen atoms.",C BondNum,"There is a molecule composed of 16 single bonds, 4 double bonds, 8 rotatable bonds, and 12 aromatic bonds.",Cc1cccc(NC(=O)CCCCCN2C(=O)C(=Cc3ccccc3)SC2=S)c1C FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 ester group, and 1 sulfone group.",Cc1cccc(OCC(=O)OCCN(C)C2=NS(=O)(=O)c3ccccc32)c1 AddComponent,Please add a carboxyl to the molecule CCN(CCC(=O)[O-])C(=O)C1=NNC(=O)CC1.,O=C([O-])CCN(CCC(=O)O)C(=O)C1=NNC(=O)CC1 -SubComponent,Modify the molecule halo by substituting a CCCc1[nH]c(C2CSC(C)C(C)S2)nc(=O)c1Br with a nitro.,CCCc1[nH]c(C2CSC(C)C(C)S2)nc(=O)c1NO +SubComponent,Modify the molecule CCCc1[nH]c(C2CSC(C)C(C)S2)nc(=O)c1Br by substituting a halo with a nitro.,CCCc1[nH]c(C2CSC(C)C(C)S2)nc(=O)c1NO DelComponent,Please remove a halo from the molecule CC(C)COc1cccc(C2=C(O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(Br)cc2)c1.,CC(C)COc1cccc(C2=C(O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccc2)c1 LogP,Please modify the molecule CC[NH+](CC)CNCC[SiH2]C to increase its LogP value.,CC[NH+](CC)CCC[SiH2]C MR,Modify the molecule CC1C(=O)NC(CF)=[NH+]C1=O to increase its MR value.,CC1C(=O)NC(CC(=O)[OH])=[NH+]C1=O @@ -14539,7 +14539,7 @@ BondNum,"The molecule is composed of 17 single bonds, 1 double bond, 3 rotatable FunctionalGroup,"The molecule consists of 1 benzene ring group, and 1 ester group.",C=C(C#Cc1ccccc1)C(C)(C)C(=O)OC AddComponent,Please add a hydroxyl to the molecule O=C(Nc1cncnc1)C1CCCC[NH2+]C1.,O=C(Nc1cncnc1O)C1CCCC[NH2+]C1 SubComponent,Please substitute a halo in the molecule CCc1ccccc1Nc1ncc(Br)c(Nc2ccccc2NS(C)(=O)=O)n1 with a nitrile.,CCc1ccccc1Nc1ncc(C#N)c(Nc2ccccc2NS(C)(=O)=O)n1 -DelComponent,Modify the molecule amine by removing a C[NH+]=C(NCC[NH+]1CCN(C(=O)C2CCC2)CC1)N1CCN(C(=O)c2ccco2)CC1.,CC(NCC[NH+]1CCN(C(=O)C2CCC2)CC1)N1CCN(C(=O)c2ccco2)CC1 +DelComponent,Modify the molecule C[NH+]=C(NCC[NH+]1CCN(C(=O)C2CCC2)CC1)N1CCN(C(=O)c2ccco2)CC1 by removing a amine.,CC(NCC[NH+]1CCN(C(=O)C2CCC2)CC1)N1CCN(C(=O)c2ccco2)CC1 LogP,Please modify the molecule COC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(I)cc2C)cc1 to decrease its LogP value.,CC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(C(=O)OC)cc2)c(C)c1 MR,Modify the molecule Cc1c(Cl)cccc1NC(=O)N1CC(CC(=O)[O-])C1 to have a higher MR value.,Cc1c(Cl)cccc1NC(=O)N1CC(CC(=O)[O-])C1C#N QED,Modify the molecule CCN(C(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCc2cc(F)ccc21 to increase its QED value.,CCN(C(=O)C(Cc1ccccc1)NC(=O)c1ccc(-c2cccc(C(F)F)c2)o1)N1CCc2cc(F)ccc21 @@ -14557,7 +14557,7 @@ BondNum,"The molecule is composed of 9 single bonds, 4 rotatable bonds, and 10 a FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 amide group, and 2 halo groups.",Cc1cc(Cl)ccc1NC(=O)COc1ccccc1Cl AddComponent,Modify the molecule CCCC(=O)NCC(=O)N(C)CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 by adding a amine.,CCCC(=O)NC(N)C(=O)N(C)CC(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 SubComponent,Please substitute a halo in the molecule Cc1ccc(NC(=O)C(C)Sc2nnc(-c3sc4ccccc4c3Cl)o2)cc1S(=O)(=O)N1CCOCC1 with a aldehyde.,CC(=O)c1c(-c2nnc(SC(C)C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)o2)sc2ccccc12 -DelComponent,Remove a Cn1c(NN=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc2ccccc21 from the molecule amine.,Cn1c(N=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc2ccccc21 +DelComponent,Remove a amine from the molecule Cn1c(NN=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc2ccccc21.,Cn1c(N=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)nc2ccccc21 LogP,Optimize the molecule CN(C)C(=O)CNc1ccc(Br)cc1Br to have a lower LogP value.,CN(C)C(=O)CNc1ccc(NO)cc1Br MR,Modify the molecule Cc1cn(C)nc1C(=O)N(CCC[NH+]1CCOCC1)c1nc2c(Cl)cccc2s1 to have a lower MR value.,Cc1cn(C)nc1C(=O)N(CCC[NH+]1CCOCC1)c1nc2ccccc2s1 QED,Optimize the molecule COC1(C)C(O)C(COP([O-])CO)OC1n1cc(C)c2c(=O)nc(N)[nH]c21 to have a higher QED value.,COC1(C)C(O)C(COP([O-])CO)OC1n1cc(C)c2c(=O)nc[nH]c21 @@ -14565,7 +14565,7 @@ AtomNum,"The molecule consists of 9 carbon atoms, 4 oxygen atoms, 3 nitrogen ato BondNum,"The molecule has 17 single bonds, 1 double bond, 11 rotatable bonds, and 16 aromatic bonds.",CCCCc1ccc(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(C)c3)no2)s1 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 hydroxyl group, and 1 ketone group.",CCCCCCCCCCCCCCCC[N+](=C1C=CC(=C2C(=O)C(c3ccc(OCC(CCCCCC)CCCCCCCC)cn3)=C2O)N=C1)c1ccccc1 AddComponent,Please add a carboxyl to the molecule CC1CC(NC(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)CS1.,CC1CC(NC(=O)NCC2(C[NH+]3CCOCC3)CCCC(C(=O)O)C2)CS1 -SubComponent,Modify the molecule halo by substituting a Cc1cc(OCC2CC2)c(C)cc1F with a carboxyl.,Cc1cc(C(=O)[OH])c(C)cc1OCC1CC1 +SubComponent,Modify the molecule Cc1cc(OCC2CC2)c(C)cc1F by substituting a halo with a carboxyl.,Cc1cc(C(=O)[OH])c(C)cc1OCC1CC1 DelComponent,Modify the molecule CCCc1nc(NCC)cc(-c2cccc3nccn23)n1 by removing a amine.,CCCc1nc(CC)cc(-c2cccc3nccn23)n1 LogP,Optimize the molecule O=C(NCc1ccco1)C1CCN(C(=O)c2ccccc2Cl)CC1 to have a lower LogP value.,CC(=O)c1ccccc1C(=O)N1CCC(C(=O)NCc2ccco2)CC1 MR,Modify the molecule CCC(C)C1NC(=O)C(CC(=O)[O-])NC(=O)c2ccccc2CSCC(C(N)=O)NC1=O to have a higher MR value.,CCC(CO)C1NC(=O)C(CC(=O)[O-])NC(=O)c2ccccc2CSCC(C(N)=O)NC1=O @@ -14574,7 +14574,7 @@ AtomNum,"Please generate a molecule with 19 carbon atoms, 1 oxygen atom, and 3 n BondNum,"The molecule consists of 12 single bonds, 1 triple bond, 7 rotatable bonds, and 6 aromatic bonds.",CC(C)CCOCCNc1ccc(C#N)c(Br)c1F FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 1 amide group.",COCCCOc1cnc(-c2cccc(Cc3nnc4ncc(C(=O)N(C)C)cn34)c2)nc1 AddComponent,Modify the molecule CC([NH2+]CCC1CN(c2ccc(C(F)(F)F)c(C(=O)[O-])c2)c2ccccc2O1)c1cccc2ccccc12 by adding a hydroxyl.,CC([NH2+]CCC1CN(c2cc(O)c(C(F)(F)F)c(C(=O)[O-])c2)c2ccccc2O1)c1cccc2ccccc12 -SubComponent,Modify the molecule halo by substituting a Cc1cc(C)c2c3c(n(C)c2c1)-c1cc(F)ccc1C3[Si](C)(C)C with a hydroxyl.,Cc1cc(C)c2c3c(n(C)c2c1)-c1cc(O)ccc1C3[Si](C)(C)C +SubComponent,Modify the molecule Cc1cc(C)c2c3c(n(C)c2c1)-c1cc(F)ccc1C3[Si](C)(C)C by substituting a halo with a hydroxyl.,Cc1cc(C)c2c3c(n(C)c2c1)-c1cc(O)ccc1C3[Si](C)(C)C DelComponent,Please remove a halo from the molecule COc1ccc(-c2csc3ncnc(SCc4ccc(F)cc4)c23)cc1.,COc1ccc(-c2csc3ncnc(SCc4ccccc4)c23)cc1 LogP,Optimize the molecule Cc1ccc(C(C)C)c2c(O)cc3c(c12)C(CCl)CN3C(C)C to have a lower LogP value.,CC(=O)CC1CN(C(C)C)c2cc(O)c3c(C(C)C)ccc(C)c3c21 MR,Optimize the molecule COc1nccnc1C(=O)C1COc2ccccc2O1 to have a higher MR value.,COc1ncc(-c2ccccc2)nc1C(=O)C1COc2ccccc2O1 @@ -14610,7 +14610,7 @@ AtomNum,"Please generate a molecule composed of 18 carbon atoms, 3 oxygen atoms, BondNum,"There is a molecule composed of 24 single bonds, 5 double bonds, 17 rotatable bonds, and 24 aromatic bonds.",COCCOCC(=O)Oc1ccc(C(=O)Oc2ccc(CN(CC(=O)[O-])C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, and 3 amide groups.",CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)c2ccc(N3CCOCC3)nn2)cc1 AddComponent,Please add a benzene ring to the molecule CCC[NH+](CCC)C1CCc2cc(F)c3c(ccn3C(=O)C(OC)(c3ccccc3)C(F)(F)F)c2C1.,CCC[NH+](C1CCc2cc(F)c3c(ccn3C(=O)C(OC)(c3ccccc3)C(F)(F)F)c2C1)C(CC)c1ccccc1 -SubComponent,Please substitute a CC(=O)NCC1CN(c2cc(F)c(N3CCNN(C(=S)C4CC4)CC3)c(F)c2)C(=O)O1 in the molecule halo with a nitro.,CC(=O)NCC1CN(c2cc(F)c(N3CCNN(C(=S)C4CC4)CC3)c(NO)c2)C(=O)O1 +SubComponent,Please substitute a halo in the molecule CC(=O)NCC1CN(c2cc(F)c(N3CCNN(C(=S)C4CC4)CC3)c(F)c2)C(=O)O1 with a nitro.,CC(=O)NCC1CN(c2cc(F)c(N3CCNN(C(=S)C4CC4)CC3)c(NO)c2)C(=O)O1 DelComponent,Please remove a amine from the molecule NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(NC4CCOCC4F)nc32)CC1.,NC(=O)C1CCC(n2c(Nc3c(F)cc(Cl)cc3F)nc3cnc(C4CCOCC4F)nc32)CC1 LogP,Please modify the molecule C[NH2+]CCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 to decrease its LogP value.,C[NH2+]CCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1C(=O)O MR,Optimize the molecule COc1cc(N)ccc1NC(=O)Cn1cccc1C#N to have a higher MR value.,N#Cc1cccn1CC(=O)Nc1ccc(N)cc1OCC(=O)O @@ -14628,8 +14628,8 @@ AtomNum,"The molecule consists of 11 carbon atoms, 1 oxygen atom, and 5 nitrogen BondNum,"There is a molecule composed of 18 single bonds, and 3 rotatable bonds.",C1COCC2(C1)CCC[NH+](CCC1CC1)C2 FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 amide group.",COc1ccc(CN2CCC([NH2+]C(C)C)C2=O)cc1 AddComponent,Add a aldehyde to the molecule CC(=O)NC1(c2ccccc2)CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn23)CC1.,CC(=O)NC1(c2ccccc2)CCN(c2cc(-c3ccccc3CC=O)nc3cc(-c4cccc(F)c4)nn23)CC1 -SubComponent,Modify the molecule hydroxyl by substituting a CC(C)COCCOCC(O)C1CC1 with a nitrile.,CC(C)COCCOCC(C#N)C1CC1 -DelComponent,Modify the molecule benzene ring by removing a CCCCCCCC(O)c1cccc(C)c1.,CCCCCCCC(C)O +SubComponent,Modify the molecule CC(C)COCCOCC(O)C1CC1 by substituting a hydroxyl with a nitrile.,CC(C)COCCOCC(C#N)C1CC1 +DelComponent,Modify the molecule CCCCCCCC(O)c1cccc(C)c1 by removing a benzene ring.,CCCCCCCC(C)O LogP,Optimize the molecule N#Cc1c(Cl)cccc1N1CC[NH+](CCC2CCC(C(C#N)C(N)=O)CC2)CC1 to have a higher LogP value.,N#CC(C(N)=O)C1CCC(CC[NH+]2CCN(c3cccc(Cl)c3)CC2)CC1 MR,Optimize the molecule O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)c1ccccc1F to have a higher MR value.,ONc1ccccc1C(=O)CSc1ncccc1-c1nc2ccccc2[nH]1 QED,Please optimize the molecule Nc1cc(I)cc(-c2nc3ncnc(N)c3[nH]2)c1 to have a lower QED value.,N[IH]c1nc2ncnc(N)c2[nH]1 @@ -14637,8 +14637,8 @@ AtomNum,"Please generate a molecule composed of 24 carbon atoms, 4 oxygen atoms, BondNum,"The molecule has 5 single bonds, 2 rotatable bonds, and 12 aromatic bonds.",Cc1ccccc1Sc1cccc(F)c1N FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 2 halo groups.",O=C([O-])C=Cc1cc(F)cc(Cn2cc(Cl)cn2)c1 AddComponent,Please add a amine to the molecule CNc1cc(Cl)cc(NCCOC)c1[N+](=O)[O-].,CNc1cc(Cl)cc(NCCOCN)c1[N+](=O)[O-] -SubComponent,Please substitute a Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc2c(c1)CCC(C)N2C(=O)c1ccc(O)cc1O in the molecule hydroxyl with a halo.,Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc2c(c1)CCC(C)N2C(=O)c1ccc(F)cc1O -DelComponent,Modify the molecule nitrile by removing a CC1CCC(CNc2cc[nH+]c(C#N)c2)C1.,CC1CCC(CNc2cc[nH+]cc2)C1 +SubComponent,Please substitute a hydroxyl in the molecule Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc2c(c1)CCC(C)N2C(=O)c1ccc(O)cc1O with a halo.,Cc1cc(S(=O)(=O)N2CCOCC2)cnc1-c1ccc2c(c1)CCC(C)N2C(=O)c1ccc(F)cc1O +DelComponent,Modify the molecule CC1CCC(CNc2cc[nH+]c(C#N)c2)C1 by removing a nitrile.,CC1CCC(CNc2cc[nH+]cc2)C1 LogP,Please optimize the molecule Cc1ccc(C(C(C)[NH3+])N(C)Cc2cscn2)cc1 to have a lower LogP value.,CC([NH3+])C(C)N(C)Cc1cscn1 MR,Please modify the molecule Cc1ncnc(C2CCCN2C(=O)NC2(c3ccccc3)CC2)c1Cc1ccc(Cl)cc1 to decrease its MR value.,Cc1ncnc(C2CCCN2C(=O)NC2(c3ccccc3)CC2)c1Cc1ccccc1 QED,Modify the molecule Nc1[nH+]cc(OP(=O)([O-])[O-])n1C1OC(CO)C(O)C1O to have a lower QED value.,Nc1[nH+]cc(OP(=O)([O-])[O-])n1C1OC(O)(CO)C(O)C1O @@ -14655,7 +14655,7 @@ AtomNum,"There is a molecule with 39 carbon atoms, 3 oxygen atoms, and 1 nitroge BondNum,"Please generate a molecule composed of 11 single bonds, 3 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",CCc1ccccc1NC1=[NH+]C(=O)C(=Cc2cccc(OC)c2)S1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, 3 halo groups, 1 thioether group, 1 nitrile group, and 1 sulfide group.",Cc1cc(C(F)(F)F)c(C#N)c(SC(C)C(=O)Nc2ccccc2C(C)C)n1 AddComponent,Add a carboxyl to the molecule CCN1C(=O)NC(c2ccccc2C(F)(F)F)C2=C1CN(CCC(=O)N1CC[NH+](CC)CC1)C2=O.,CCN1C(=O)NC(c2ccccc2C(F)(F)F)C2=C1CN(C(CC(=O)N1CC[NH+](CC)CC1)C(=O)O)C2=O -SubComponent,Modify the molecule halo by substituting a CN(c1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)no1)C1CC[NH+](C)C1 with a nitro.,CN(c1nc(-c2cccc(Cn3nc(-c4cc(F)cc(NO)c4)ccc3=O)c2)no1)C1CC[NH+](C)C1 +SubComponent,Modify the molecule CN(c1nc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)no1)C1CC[NH+](C)C1 by substituting a halo with a nitro.,CN(c1nc(-c2cccc(Cn3nc(-c4cc(F)cc(NO)c4)ccc3=O)c2)no1)C1CC[NH+](C)C1 DelComponent,Modify the molecule C[NH2+]C(C)CC(O)c1cc(Br)ccc1N by removing a benzene ring.,C[NH2+]C(C)CC(N)(O)Br LogP,Please modify the molecule CC(C)[NH+]1CCCCC(C[NH3+])C1c1sccc1Br to decrease its LogP value.,CC(C)[NH+]1CCCCC(C[NH3+])C1c1sccc1C(=O)[OH] MR,Please modify the molecule Cc1ccc(C#N)c(NC(=O)C2CCC3C2CCC2C4C=Cc5nccn5C4CCC23)c1 to increase its MR value.,Cc1ccc(S)c(NC(=O)C2CCC3C2CCC2C4C=Cc5nccn5C4CCC23)c1 @@ -14664,8 +14664,8 @@ AtomNum,"There is a molecule consisting of 50 carbon atoms, 2 oxygen atoms, and BondNum,"There is a molecule composed of 8 single bonds, 2 double bonds, 6 rotatable bonds, and 12 aromatic bonds.",O=C([O-])Cc1cccc(NC(=O)CCc2ccccn2)c1 FunctionalGroup,"The molecule contains 2 amide groups, 1 halo group, and 1 sulfide group.",Cc1c(C(=O)N2CCCC(C(=O)Nc3nccs3)C2)oc2ccc(Br)cc12 AddComponent,Please add a benzene ring to the molecule CCCCC(O)(CCCC)C(=O)NN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1.,CCCCC(O)(CC(CC)c1ccccc1)C(=O)NN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 -SubComponent,Substitute a O=C(Nc1ccc(F)cc1)C1CCN(c2cccc(C(F)(F)F)c2)C1=O in the molecule halo with a carboxyl.,O=C([OH])c1ccc(NC(=O)C2CCN(c3cccc(C(F)(F)F)c3)C2=O)cc1 -DelComponent,Modify the molecule halo by removing a CC(C)Cc1csc(CCl)n1.,Cc1nc(CC(C)C)cs1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,O=C([OH])c1ccc(NC(=O)C2CCN(c3cccc(C(F)(F)F)c3)C2=O)cc1 +DelComponent,Modify the molecule CC(C)Cc1csc(CCl)n1 by removing a halo.,Cc1nc(CC(C)C)cs1 LogP,Please optimize the molecule CN(Cc1cccc(-n2cccn2)c1)C(=O)C1C2C=CC(C2)C1[NH3+] to have a higher LogP value.,CC12C=CC(C1)C([NH3+])C2c1cccc(-n2cccn2)c1 MR,Please optimize the molecule CCC(C)CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC(C)C)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C to have a higher MR value.,CCC(C)CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC(CCCCCCCCCCCCC(C)C)c1ccccc1)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C QED,Please optimize the molecule CCc1nc2ccccn2c1C(=O)Nc1cc(Cl)ccc1C to have a lower QED value.,CCc1nc2ccccn2c1C(=O)Nc1cc(S)ccc1C @@ -14673,7 +14673,7 @@ AtomNum,"There is a molecule consisting of 18 carbon atoms, and 2 nitrogen atoms BondNum,"The molecule consists of 9 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",CC(C)(C)CC(=O)NCc1cn(-c2ccncc2)nn1 FunctionalGroup,There is a molecule composed of and 3 halo groups.,[NH3+]CCc1cncn1C1(C(F)(F)F)CC1 AddComponent,Add a nitrile to the molecule CCn1cc(N)cc1C(=O)N(C)CCC(=O)OC.,CCn1cc(N)cc1C(=O)N(C)CC(C#N)C(=O)OC -SubComponent,Substitute a CN(C)c1ncc(C(O)(c2ccccc2)C(F)(F)F)c(C(F)(F)F)n1 in the molecule hydroxyl with a carboxyl.,CN(C)c1ncc(C(C(=O)[OH])(c2ccccc2)C(F)(F)F)c(C(F)(F)F)n1 +SubComponent,Substitute a hydroxyl in the molecule with a carboxyl.,CN(C)c1ncc(C(C(=O)[OH])(c2ccccc2)C(F)(F)F)c(C(F)(F)F)n1 DelComponent,Please remove a hydroxyl from the molecule COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cncc(C(C)=NO)c3)NC(=O)NC1=O)C2.,COc1ccc2c(c1)C(=O)N(CC1(C#Cc3cncc(C(C)=N)c3)NC(=O)NC1=O)C2 LogP,Please modify the molecule CCOc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3[nH]ncc3c2=O)cc1 to decrease its LogP value.,CCOn1c(SCC(=O)N2CCCc3ccccc32)nc2[nH]ncc2c1=O MR,Please modify the molecule C[NH+](C)CCOc1cccc(C(O)(c2ccccc2)C(CCOC2CCCCO2)c2ccccc2)c1 to decrease its MR value.,C[NH+](C)CCOc1cccc(C(c2ccccc2)C(CCOC2CCCCO2)c2ccccc2)c1 @@ -14691,7 +14691,7 @@ AtomNum,"The molecule contains 17 carbon atoms, 1 oxygen atom, 5 nitrogen atoms, BondNum,"The molecule is composed of 13 single bonds, 1 double bond, 5 rotatable bonds, and 28 aromatic bonds.",Cc1cccc(-c2nnc(-c3ccc(C(=O)N4CC[NH+](Cc5cccc6cccnc56)CC4)cc3)o2)c1 FunctionalGroup,"The molecule is composed of 1 amine group, and 1 halo group.",CC(C)CC(C)Oc1nc(N)nc(Cl)n1 AddComponent,Please add a benzene ring to the molecule Cc1cccc(Nc2ncnc3cc4c(cc23)OC(C[NH+]2CCOCC2)CO4)c1.,Cc1cccc(Nc2ncnc3cc4c(cc23)OC(C[NH+]2CCOCC2c2ccccc2)CO4)c1 -SubComponent,Please substitute a [NH3+]C1CCC(Nc2cc(-c3ccccc3F)nc3ccnn23)C1 in the molecule halo with a carboxyl.,[NH3+]C1CCC(Nc2cc(-c3ccccc3C(=O)[OH])nc3ccnn23)C1 +SubComponent,Please substitute a halo in the molecule [NH3+]C1CCC(Nc2cc(-c3ccccc3F)nc3ccnn23)C1 with a carboxyl.,[NH3+]C1CCC(Nc2cc(-c3ccccc3C(=O)[OH])nc3ccnn23)C1 DelComponent,Modify the molecule CCC[NH2+]Cc1nc(N(C)CC2CCC[NH+]2C)ccc1Cl by removing a halo.,CCC[NH2+]Cc1cccc(N(C)CC2CCC[NH+]2C)n1 LogP,Please modify the molecule CCOc1ccc(C)cc1C(C)NC(=O)Nc1ccc(I)cc1C to decrease its LogP value.,CCOc1ccc(C)cc1C(C)(O)NC(=O)Nc1ccc(I)cc1C MR,Please modify the molecule CC(=O)Nc1cccc2c1ncn2C(C)C to decrease its MR value.,CC(C)n1cnc2ccccc21 @@ -14700,7 +14700,7 @@ AtomNum,"There is a molecule composed of 22 carbon atoms, 4 oxygen atoms, 3 nitr BondNum,"The molecule contains 10 single bonds, 1 double bond, 7 rotatable bonds, and 17 aromatic bonds.",COc1cccc(CC(=O)NCCc2cn(-c3ccccc3)c(C)[nH+]2)c1 FunctionalGroup,"Please generate a molecule consisting 1 hydroxyl group, 1 amine group, and 1 sulfone group.",CCCCN(C)S(=O)(=O)NCC1(O)CCOC1 AddComponent,Please add a benzene ring to the molecule CC(C)C(CO)NS(=O)(=O)c1cc(F)ccc1F.,CC(Cc1ccccc1)C(CO)NS(=O)(=O)c1cc(F)ccc1F -SubComponent,Substitute a C[NH2+]CCCNC(=O)C1COc2ccc(Cl)cc2C1 in the molecule halo with a hydroxyl.,C[NH2+]CCCNC(=O)C1COc2ccc(O)cc2C1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,C[NH2+]CCCNC(=O)C1COc2ccc(O)cc2C1 DelComponent,Please remove a halo from the molecule CC(CC[NH2+]C1CC1)CCc1ccc(Cl)s1.,CC(CC[NH2+]C1CC1)CCc1cccs1 LogP,Modify the molecule CCC(C)C[NH+](C)CCC(N)(C#N)c1ccccc1 to have a lower LogP value.,CCC(C)C[NH+](C)CCC(N)(NO)c1ccccc1 MR,Please optimize the molecule CNn1cc(OC(=O)[O-])c(=O)c2cc(F)c3c(c21)OCC1CCCN31 to have a lower MR value.,Cn1cc(OC(=O)[O-])c(=O)c2cc(F)c3c(c21)OCC1CCCN31 @@ -14709,7 +14709,7 @@ AtomNum,"There is a molecule with 16 carbon atoms, 3 oxygen atoms, and 2 nitroge BondNum,"The molecule consists of 9 single bonds, 1 double bond, 5 rotatable bonds, and 12 aromatic bonds.",CCNc1ncccc1C(=O)NCc1ccc(F)c(F)c1 FunctionalGroup,Please generate a molecule composed of and 1 benzene ring group.,CCc1nn(C)cc1-c1cc(OC)c(OC)c(OC)c1 AddComponent,Add a aldehyde to the molecule CCc1cccc(C)c1NC(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C.,Cc1cccc(C(C)CC=O)c1NC(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C -SubComponent,Modify the molecule halo by substituting a O=C([O-])c1ccc2cc(C(F)(F)F)ccc2c1C(=O)[O-] with a nitrile.,N#CC(F)(F)c1ccc2c(C(=O)[O-])c(C(=O)[O-])ccc2c1 +SubComponent,Modify the molecule O=C([O-])c1ccc2cc(C(F)(F)F)ccc2c1C(=O)[O-] by substituting a halo with a nitrile.,N#CC(F)(F)c1ccc2c(C(=O)[O-])c(C(=O)[O-])ccc2c1 DelComponent,Remove a benzene ring from the molecule CC(C)N(CCO)S(=O)(=O)c1ccccc1[O-].,CC(C)N(CCO)S(=O)(=O)[O-] LogP,Modify the molecule OC(c1cc(Br)c(Br)s1)c1ccc(Cl)cc1Cl to decrease its LogP value.,ONC(c1cc(Br)c(Br)s1)c1ccc(Cl)cc1Cl MR,Please optimize the molecule CCCNC(=O)CC[NH+]=C1NC(C(C)C)CCS1 to have a higher MR value.,CCCNC(=O)CC[NH+]=C1NC(N)(C(C)C)CCS1 @@ -14719,7 +14719,7 @@ BondNum,"There is a molecule with 13 single bonds, 1 double bond, 7 rotatable bo FunctionalGroup,"The molecule has 1 nitro group, and 3 halo groups.",O=[N+]([O-])c1cccc2ccn(CCOCC(F)(F)F)c12 AddComponent,Add a benzene ring to the molecule CC1(C)CCCC(C)(CCCCN=C=O)C1OC#N.,CC1(C)CCCC(C)(CCCCN=C=O)C1(OC#N)c1ccccc1 SubComponent,Please substitute a halo in the molecule CCC(C)C(C(=O)N1CCCC(CBr)C1)c1ccccc1 with a carboxyl.,CCC(C)C(C(=O)N1CCCC(CC(=O)[OH])C1)c1ccccc1 -DelComponent,Remove a Cc1nc(Nc2nc(-c3ccccn3)cs2)cc(N2CC[NH+](C)CC2)n1 from the molecule amine.,Cc1nc(-c2nc(-c3ccccn3)cs2)cc(N2CC[NH+](C)CC2)n1 +DelComponent,Remove a amine from the molecule Cc1nc(Nc2nc(-c3ccccn3)cs2)cc(N2CC[NH+](C)CC2)n1.,Cc1nc(-c2nc(-c3ccccn3)cs2)cc(N2CC[NH+](C)CC2)n1 LogP,Please optimize the molecule Cc1nc(OC(C)C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc(C)c1N to have a lower LogP value.,Cc1nc(OC(C)C(=O)NC2CC[NH+](CCl)CC2)nc(C)c1N MR,Please optimize the molecule C=Cc1cc(I)cc(C)c1-c1ccc(C#N)cc1 to have a higher MR value.,C=Cc1cc(I)cc(C)c1-c1ccc(C#N)cc1-c1ccccc1 QED,Modify the molecule CCOC(=O)c1nn(-c2ccc(C(C)C)cc2)c(=O)c2c(NC(=O)COc3ccccc3OC)scc12 to have a lower QED value.,CCOC(=O)c1nn(-c2ccc(C(C)C)c(O)c2)c(=O)c2c(NC(=O)COc3ccccc3OC)scc12 @@ -14727,7 +14727,7 @@ AtomNum,"Please generate a molecule consisting 24 carbon atoms, 2 oxygen atoms, BondNum,"The molecule has 28 single bonds, 3 double bonds, and 5 rotatable bonds.",CC(=O)NCCCC(=O)N1CCOC2(CCN(C(=O)C3CC[NH+](C)CC3)CC2)C1 FunctionalGroup,Please generate a molecule with and 1 hydroxyl group.,Cn1cnc(C(C)(O)CC[NH3+])c1 AddComponent,Modify the molecule COC(C)(C)CC(C)[NH+]1CCCC(C)(C(=O)[O-])C1 by adding a thiol.,COC(C)(C)CC(C)[NH+]1CCCC(C)(C(=O)[O-])C1S -SubComponent,Please substitute a CCOC(=O)c1cc(Br)c(F)c(F)c1O in the molecule hydroxyl with a halo.,CCOC(=O)c1cc(Br)c(F)c(F)c1F +SubComponent,Please substitute a hydroxyl in the molecule CCOC(=O)c1cc(Br)c(F)c(F)c1O with a halo.,CCOC(=O)c1cc(Br)c(F)c(F)c1F DelComponent,Remove a benzene ring from the molecule Cc1ccc(OCCc2nc(-c3ccccc3)sc2C)cc1.,Cc1ccc(OCCc2ncsc2C)cc1 LogP,Modify the molecule COc1cc[n+](-c2ccnc3c2OCCC3(NC(=O)c2ccc(F)cc2)c2ccc(-c3ccc[n+](-c4ccnc5c4OCCC5(NC(=O)c4ccc(F)cc4)c4ccc(-c5cnccc5C)cc4)c3OC)cc2)cc1-c1ccc(C2(NC(=O)c3ccc(F)cc3)CCOc3cccnc32)cc1 to have a lower LogP value.,COc1cc[n+](-c2ccnc3c2OCCC3(NC(=O)c2ccc(F)cc2)c2ccc(-c3ccc[n+](-c4ccnc5c4OCCC5(NC(=O)c4ccc(F)cc4)c4ccc(-c5cnccc5C)cc4)c3OC)cc2)cc1-c1ccc(C2(NC(=O)F)CCOc3cccnc32)cc1 MR,Optimize the molecule Cc1ccc2nc(Nc3ccc(-c4cnc(OCC5(C(=O)[O-])CC5)nc4)cc3)sc2c1 to have a lower MR value.,Cc1ccc2nc(Nc3cnc(OCC4(C(=O)[O-])CC4)nc3)sc2c1 @@ -14782,7 +14782,7 @@ BondNum,"The molecule consists of 11 single bonds, 3 double bonds, 1 rotatable b FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, 1 halo group, and 1 sulfide group.",CCc1nnc(NC(=O)c2ccccc2F)s1 AddComponent,Add a hydroxyl to the molecule CC1=C(C(=O)OCCN=[N+]=[N-])C(c2ccc(F)cc2Cl)C2C(C)C2(c2ccncc2)[NH2+]1.,CC1=C(C(=O)OCCN=[N+]=[N-])C(c2c(O)cc(F)cc2Cl)C2C(C)C2(c2ccncc2)[NH2+]1 SubComponent,Substitute a halo in the molecule COC(=O)c1cccc(-c2nc(-c3nnn(-c4ccc(F)cc4)c3C)no2)c1 with a carboxyl.,COC(=O)c1cccc(-c2nc(-c3nnn(-c4ccc(C(=O)[OH])cc4)c3C)no2)c1 -DelComponent,Modify the molecule amide by removing a CCC[NH2+]C(CN1CC(C(C)C)CC1=O)C(C)C.,CCC[NH2+]C(C(C)C)C1CC1C(C)C +DelComponent,Modify the molecule CCC[NH2+]C(CN1CC(C(C)C)CC1=O)C(C)C by removing a amide.,CCC[NH2+]C(C(C)C)C1CC1C(C)C LogP,Please optimize the molecule CC(=O)NC1C(OC2C(O)C(O)C(C(N)=O)OC2P(=O)([O-])OCCOCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(=O)CN=[N+]=[N-])C1O to have a lower LogP value.,CC(=O)NC1C(OC2C(O)C(O)C(C(N)=O)OC2P(=O)([O-])OCCOCC=C(C)CCC=C(C)CCC=C(C)C)OC(CO)C(OC2OC(O)(CO)C(O)C(O)C2NC(=O)CN=[N+]=[N-])C1O MR,Modify the molecule Fc1ccnc(N2CC[NH+](Cc3c[nH+]c(-c4ccccc4F)[nH]3)CC2)n1 to have a higher MR value.,CC(=O)c1ccnc(N2CC[NH+](Cc3c[nH+]c(-c4ccccc4F)[nH]3)CC2)n1 QED,Modify the molecule CC(=O)N1CCOc2ccc(NC(=O)C3CCC3)cc21 to have a lower QED value.,O=C(Nc1ccc2c(c1)N(C(=O)CO)CCO2)C1CCC1 @@ -14790,8 +14790,8 @@ AtomNum,"Please generate a molecule composed of 37 carbon atoms, 9 oxygen atoms, BondNum,"Please generate a molecule with 16 single bonds, 3 double bonds, 9 rotatable bonds, and 6 aromatic bonds.",Cc1ccccc1N(CCCC(=O)NC(C(C)C)C(C)C)S(C)(=O)=O FunctionalGroup,"The molecule has 1 benzene ring group, and 3 halo groups.",CCN(c1ccc(C(=O)[O-])cc1C(F)(F)F)C(C)C AddComponent,Modify the molecule CCNC(NCCc1nnc2n1CCCCC2)=[NH+]CCOCCC(C)C by adding a hydroxyl.,CCNC(NCCc1nnc2n1CCCCC2)=[NH+]CCOCC(O)C(C)C -SubComponent,Please substitute a C[NH+]=C(NCC(c1ccc(Cl)cc1)[NH+](C)C)N1CCC(OCCCOC)CC1 in the molecule halo with a nitrile.,C[NH+]=C(NCC(c1ccc(C#N)cc1)[NH+](C)C)N1CCC(OCCCOC)CC1 -DelComponent,Modify the molecule hydroxyl by removing a CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(O)C(O)C(O)C(O)C1O.,CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(O)CC(O)C(O)C1O +SubComponent,Please substitute a halo in the molecule C[NH+]=C(NCC(c1ccc(Cl)cc1)[NH+](C)C)N1CCC(OCCCOC)CC1 with a nitrile.,C[NH+]=C(NCC(c1ccc(C#N)cc1)[NH+](C)C)N1CCC(OCCCOC)CC1 +DelComponent,Modify the molecule CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(O)C(O)C(O)C(O)C1O by removing a hydroxyl.,CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(O)CC(O)C(O)C1O LogP,Modify the molecule COc1cc(C=C(C#N)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 to decrease its LogP value.,COc1cc(C=C(C#N)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccccc1 MR,Please modify the molecule C=CCN=C1C(=O)C2=C(C(=O)C1C)N1CC3[NH2+]C3C1(OC)C2COC(N)=O to increase its MR value.,C=CCN=C1C(=O)C2=C(C(=O)C1CO)N1CC3[NH2+]C3C1(OC)C2COC(N)=O QED,Please modify the molecule CCC(Cc1ccccc1)C(=O)O[Si] to decrease its QED value.,CCC(C)C(=O)O[Si] @@ -14799,7 +14799,7 @@ AtomNum,"Please generate a molecule composed of 20 carbon atoms, 1 oxygen atom, BondNum,"The molecule has 52 single bonds, 7 double bonds, 20 rotatable bonds, and 32 aromatic bonds.",Cc1cn(C2CC(OP(=O)([O-])OP(=O)(OC3C(C[NH3+])OC(n4cnc5c(=O)nc(N)[nH]c54)C3O)OP(=O)(OC3C(C[NH3+])OC(n4ccc(N)nc4=O)C3O)OC3C(C[NH3+])OC(n4cnc5c(N)ncnc54)C3O)C(C[NH3+])O2)c(=O)[nH]c1=O FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 ketone group, and 1 amide group.",CC(=O)c1c[nH]c(C(=O)N2CC(C(=O)[O-])C(c3ccccc3)C2)c1 AddComponent,Please add a aldehyde to the molecule CC(C)NC(=O)C1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1.,CC(CCC=O)NC(=O)C1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1 -SubComponent,Modify the molecule halo by substituting a [NH3+]CC1CCC(C(=O)Cc2cccc(F)c2Br)O1 with a nitro.,[NH3+]CC1CCC(C(=O)Cc2cccc(NO)c2Br)O1 +SubComponent,Modify the molecule [NH3+]CC1CCC(C(=O)Cc2cccc(F)c2Br)O1 by substituting a halo with a nitro.,[NH3+]CC1CCC(C(=O)Cc2cccc(NO)c2Br)O1 DelComponent,Modify the molecule COC(=O)C1C(=S)NCC1c1ccc(C(F)(F)F)cc1 by removing a amine.,COC(=O)C1C(=S)CC1c1ccc(C(F)(F)F)cc1 LogP,Please optimize the molecule C=C(C)C1Cc2c(ccc(N)c2C#N)N1 to have a higher LogP value.,C=C(C)C1Cc2cc(N)ccc2N1 MR,Optimize the molecule O=C1C(=Cc2ccc(Cl)cc2)SC(=[NH+]c2ccccc2)N1CCCn1ccnc1 to have a higher MR value.,Nc1ccccc1[NH+]=C1SC(=Cc2ccc(Cl)cc2)C(=O)N1CCCn1ccnc1 @@ -14817,7 +14817,7 @@ AtomNum,"The molecule is composed of 15 carbon atoms, 4 oxygen atoms, and 2 nitr BondNum,"Please generate a molecule with 14 single bonds, 2 double bonds, 3 rotatable bonds, and 10 aromatic bonds.",Cc1nc2cc(NC(=O)C[NH+]3CCNC(=O)C3(C)C)ccc2n1C FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 ester group, and 1 amide group.",Cc1ccc(-c2cc(NC(=O)COC(=O)Cn3ccccc3=O)on2)cc1 AddComponent,Modify the molecule Cc1cc(NCc2cc(F)c(F)c(F)c2)ccc1F by adding a hydroxyl.,OCc1cc(NCc2cc(F)c(F)c(F)c2)ccc1F -SubComponent,Modify the molecule halo by substituting a CCOC(=O)N1CCC(NC(=O)NCc2ccc(Cl)cc2)CC1 with a carboxyl.,CCOC(=O)N1CCC(NC(=O)NCc2ccc(C(=O)[OH])cc2)CC1 +SubComponent,Modify the molecule CCOC(=O)N1CCC(NC(=O)NCc2ccc(Cl)cc2)CC1 by substituting a halo with a carboxyl.,CCOC(=O)N1CCC(NC(=O)NCc2ccc(C(=O)[OH])cc2)CC1 DelComponent,Remove a benzene ring from the molecule Cc1nc2ccccc2n1CC(=O)Nc1ccccc1Oc1ccccc1.,Cc1nc2ccccc2n1CC(=O)Nc1ccccc1O LogP,Modify the molecule Cc1cc(Br)c(NCc2cc(Br)c(Br)o2)cc1Cl to increase its LogP value.,Cc1cc(Br)c(NCc2cc(Br)c(Br)o2)c(-c2ccccc2)c1Cl MR,Optimize the molecule O=C(C1CCC[NH+](Cc2ccco2)C1)N1CC[NH+](Cc2ccncc2)CC1 to have a lower MR value.,c1coc(C[NH+]2CCC3CC[NH+](Cc4ccncc4)CCC32)c1 @@ -14827,7 +14827,7 @@ BondNum,"The molecule contains 12 single bonds, 2 double bonds, 7 rotatable bond FunctionalGroup,There is a molecule consisting of and 1 amide group.,CCCCCNC(=O)CCOCCC(C)CC AddComponent,Modify the molecule CC(C)(C)c1nc(-c2cccnc2)sc1C(N)=S by adding a amine.,CC(C)(CN)c1nc(-c2cccnc2)sc1C(N)=S SubComponent,Modify the molecule CC[NH+]1CCN(C(=O)CSc2nc(C)c(C)c(C)c2C#N)CC1 by substituting a nitrile with a thiol.,CC[NH+]1CCN(C(=O)CSc2nc(C)c(C)c(C)c2S)CC1 -DelComponent,Remove a CC1CCC(Cn2c(N3CCOCC3c3ccccn3)nc3c2C(c2cccc(Cl)c2)[NH+]=C(c2nc(=O)o[nH]2)N3)CC1 from the molecule amine.,CC1CCC(Cn2c(N3CCOCC3c3ccccn3)nc3c2C(c2cccc(Cl)c2)[NH+]=C3c2nc(=O)o[nH]2)CC1 +DelComponent,Remove a amine from the molecule CC1CCC(Cn2c(N3CCOCC3c3ccccn3)nc3c2C(c2cccc(Cl)c2)[NH+]=C(c2nc(=O)o[nH]2)N3)CC1.,CC1CCC(Cn2c(N3CCOCC3c3ccccn3)nc3c2C(c2cccc(Cl)c2)[NH+]=C3c2nc(=O)o[nH]2)CC1 LogP,Please optimize the molecule CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O to have a higher LogP value.,CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCCC MR,Please modify the molecule Cc1ccccc1NC(=O)C(C)Oc1cc(Cl)cc(Cl)c1 to increase its MR value.,CC(=O)c1cc(Cl)cc(OC(C)C(=O)Nc2ccccc2C)c1 QED,Optimize the molecule Cc1cc(C)c2[nH]ccc2c1C[NH+]1CCC(CC#N)CC1c1ccccc1 to have a higher QED value.,Cc1cc(C)c2[nH]ccc2c1C[NH+]1CCC(CC#N)CC1 @@ -14835,7 +14835,7 @@ AtomNum,"The molecule has 8 carbon atoms, 1 oxygen atom, 2 nitrogen atoms, 2 flu BondNum,"The molecule consists of 11 single bonds, 3 double bonds, and 1 rotatable bond.",O=C1CSC2=C(N1)C(C(=O)[O-])CC2 FunctionalGroup,There is a molecule composed of and 1 benzene ring group.,CCC1COC(c2ccc(OCCCCCCCc3cc(C)no3)cc2)=N1 AddComponent,Add a hydroxyl to the molecule CC1(O)CCCN(C(=O)c2cccc([S-])c2)CC1.,CC1(O)CCCN(C(=O)c2cc([S-])ccc2O)CC1 -SubComponent,Please substitute a CC[NH2+]C(Cc1ccc(Br)cc1)C1CC1 in the molecule halo with a hydroxyl.,CC[NH2+]C(Cc1ccc(O)cc1)C1CC1 +SubComponent,Please substitute a halo in the molecule CC[NH2+]C(Cc1ccc(Br)cc1)C1CC1 with a hydroxyl.,CC[NH2+]C(Cc1ccc(O)cc1)C1CC1 DelComponent,Please remove a halo from the molecule O=C(Nc1ccc(CCO)cc1)c1cnc(Cl)c(Cl)c1.,O=C(Nc1ccc(CCO)cc1)c1cncc(Cl)c1 LogP,Modify the molecule O=C(NCC1CCOC1)c1cn(-c2ccc(Cl)cc2)nn1 to decrease its LogP value.,N#Cc1ccc(-n2cc(C(=O)NCC3CCOC3)nn2)cc1 MR,Modify the molecule Cc1cccc2c1C[NH+](C)CC2c1cc(F)cc(F)c1 to increase its MR value.,Cc1cccc2c1C[NH+](C)CC2c1cc(F)cc(NO)c1 @@ -14854,7 +14854,7 @@ BondNum,"Please generate a molecule composed of 16 single bonds, 1 double bond, FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 halo group.",C[NH+](C)CCCNC(=O)Oc1ccc(F)cc1 AddComponent,Modify the molecule CC(C)(C)n1ccc(-c2cccc(Nc3cc(-c4ccccc4)nn4ccnc34)n2)n1 by adding a carboxyl.,CC(C)(C)n1ccc(-c2cccc(Nc3cc(-c4ccccc4C(=O)O)nn4ccnc34)n2)n1 SubComponent,Please substitute a hydroxyl in the molecule CCn1ncnc1CC1(O)CCOC(C)(C)C1 with a aldehyde.,CC(=O)C1(Cc2ncnn2CC)CCOC(C)(C)C1 -DelComponent,Please remove a CC[NH2+]Cc1c(F)cccc1N(C)C1CCC1 from the molecule halo.,CC[NH2+]Cc1ccccc1N(C)C1CCC1 +DelComponent,Please remove a halo from the molecule CC[NH2+]Cc1c(F)cccc1N(C)C1CCC1.,CC[NH2+]Cc1ccccc1N(C)C1CCC1 LogP,Modify the molecule C[NH2+]CCN1CCN(c2ccc(Br)cc2)C1=O to have a lower LogP value.,C[NH2+]CCN1CCN(c2ccccc2)C1=O MR,Optimize the molecule Cc1cc(F)ccc1-c1c(Oc2ccc(C=CC(=O)[O-])cc2)c2cc(F)c(O)cc2oc1=O to have a higher MR value.,Cc1cc(F)ccc1-c1c(Oc2ccc(C=CC(=O)[O-])cc2)c2cc(F)c(NO)cc2oc1=O QED,Optimize the molecule CCc1nc(C2CCCC2)c(COCc2cccc(C)c2)c(-c2ccc(F)cc2)c1CO to have a higher QED value.,CCOCc1c(C2CCCC2)nc(CC)c(CO)c1-c1ccc(F)cc1 @@ -14872,7 +14872,7 @@ BondNum,"The molecule has 14 single bonds, 1 double bond, 4 rotatable bonds, and FunctionalGroup,"The molecule contains 1 amine group, and 1 sulfide group.",CCCC1(CNc2snc(C)c2C(=O)[O-])CC1 AddComponent,Modify the molecule COc1c(C(F)F)cnc(CCl)c1CO by adding a hydroxyl.,COc1c(C(F)F)cnc(CCl)c1C(O)O SubComponent,Substitute a halo in the molecule Nc1c(-c2coc3ccccc23)nc2ccc(Cl)cn12 with a carboxyl.,Nc1c(-c2coc3ccccc23)nc2ccc(C(=O)[OH])cn12 -DelComponent,Remove a COc1ccc(NC(=O)c2n[nH]c3ccc(C)cc23)cc1NC(C)=O from the molecule benzene ring.,CON(NC(=O)c1n[nH]c2ccc(C)cc12)C(C)=O +DelComponent,Remove a benzene ring from the molecule COc1ccc(NC(=O)c2n[nH]c3ccc(C)cc23)cc1NC(C)=O.,CON(NC(=O)c1n[nH]c2ccc(C)cc12)C(C)=O LogP,Optimize the molecule CSCC(C)N(C)c1c(CCl)c(C)nn1C to have a lower LogP value.,CSCC(C)N(C)c1c(C)c(C)nn1C MR,Optimize the molecule C[NH2+]CCc1c(C)nc(-c2ccccc2Cl)nc1C to have a lower MR value.,C[NH2+]CCc1c(C)nc(-c2ccccc2C#N)nc1C QED,Please optimize the molecule Cc1ccc(C2CN(C(=O)Cc3c(C)[nH]c4ccccc34)CC2[NH3+])o1 to have a lower QED value.,Cc1ccc(C2CC(c3c(C)[nH]c4ccccc34)C2[NH3+])o1 @@ -14880,7 +14880,7 @@ AtomNum,"There is a molecule with 22 carbon atoms, 4 oxygen atoms, 3 nitrogen at BondNum,"There is a molecule with 13 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",Cc1ccc(S(=O)(=O)NC2(C)CCOCC2)cc1CO FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 ester group, and 3 halo groups.",O=C(OCc1cc(=O)c([O-])co1)c1ccc(C(F)(F)F)cc1 AddComponent,Add a hydroxyl to the molecule O=C1[N-]C(=O)C(Cc2c[nH]c3ccccc23)S1.,O=C1[N-]C(=O)C(O)(Cc2c[nH]c3ccccc23)S1 -SubComponent,Modify the molecule halo by substituting a CC1(C)CN(C(=O)C2(C(F)(F)F)CCC2)CCS1 with a aldehyde.,CC(=O)C(F)(F)C1(C(=O)N2CCSC(C)(C)C2)CCC1 +SubComponent,Modify the molecule CC1(C)CN(C(=O)C2(C(F)(F)F)CCC2)CCS1 by substituting a halo with a aldehyde.,CC(=O)C(F)(F)C1(C(=O)N2CCSC(C)(C)C2)CCC1 DelComponent,Modify the molecule Cc1c(Cl)cccc1NC(=O)Cn1ncc(NC(=O)N(C)C)n1 by removing a halo.,Cc1ccccc1NC(=O)Cn1ncc(NC(=O)N(C)C)n1 LogP,Optimize the molecule Cn1nc(CO)c2c1CCN(c1nc(-c3ccncc3)nc3c1cnn3C)C2 to have a lower LogP value.,Cn1ncc2c(N3CCc4c(c(CO)nn4CO)C3)nc(-c3ccncc3)nc21 MR,Please optimize the molecule CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1 to have a higher MR value.,CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(C(C)C)cc2)c(O)c1 @@ -14889,7 +14889,7 @@ AtomNum,"The molecule contains 30 carbon atoms, 4 oxygen atoms, 1 nitrogen atom, BondNum,"Please generate a molecule with 11 single bonds, 1 double bond, 8 rotatable bonds, and 17 aromatic bonds.",COc1ccc(NC(=O)CSc2[nH+]cc(CO)n2Cc2ccccc2)cc1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 sulfone group.",CC([NH2+]CC(=O)[O-])c1ccc(S(=O)(=O)N(C)C)cc1 AddComponent,Add a benzene ring to the molecule CC(C)(C)c1ccc(NC(=O)C2CCCCC[NH2+]2)cc1.,CC(C)(C)c1ccc(NC(=O)C2[NH2+]CCCCC2c2ccccc2)cc1 -SubComponent,Modify the molecule halo by substituting a CC([NH3+])CCC1(c2ccc(Cl)s2)COC1 with a hydroxyl.,CC([NH3+])CCC1(c2ccc(O)s2)COC1 +SubComponent,Modify the molecule CC([NH3+])CCC1(c2ccc(Cl)s2)COC1 by substituting a halo with a hydroxyl.,CC([NH3+])CCC1(c2ccc(O)s2)COC1 DelComponent,Modify the molecule CC1CCc2sc(C(=O)OC(C)C(=O)Nc3ccc(F)cc3F)cc2C1 by removing a halo.,CC1CCc2sc(C(=O)OC(C)C(=O)Nc3ccccc3F)cc2C1 LogP,Modify the molecule Cc1cccc(C(=O)[O-])c1Oc1ncc(F)cc1F to have a lower LogP value.,Cc1cccc(C(=O)[O-])c1Oc1ncccc1F MR,Please modify the molecule CC(O)CC(CC[NH3+])C(=O)[O-] to increase its MR value.,CC(O)CC(CC([NH3+])O)C(=O)[O-] @@ -14898,8 +14898,8 @@ AtomNum,"There is a molecule consisting of 14 carbon atoms, 2 oxygen atoms, and BondNum,"Please generate a molecule with 22 single bonds, 1 double bond, 4 rotatable bonds, and 6 aromatic bonds.",CC1CCCCC1NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 ketone group, and 2 halo groups.",CC1CCCCC1[NH+](C)CCC(=O)c1cccc(F)c1F AddComponent,Modify the molecule NC(=O)CCC(NC(=O)NCC1CCC(=O)N1)C(=O)[O-] by adding a benzene ring.,NC(=O)CC(c1ccccc1)C(NC(=O)NCC1CCC(=O)N1)C(=O)[O-] -SubComponent,Please substitute a O=C1CC(C(=O)N2CCCCC2c2cn[nH]c2)CN1c1cc(F)cc(F)c1 in the molecule halo with a nitro.,ONc1cc(F)cc(N2CC(C(=O)N3CCCCC3c3cn[nH]c3)CC2=O)c1 -DelComponent,Modify the molecule amide by removing a COc1ccc2nnc(CCC(=O)Nc3cccc4ccccc34)n2n1.,COc1ccc2nnc(Cc3cccc4ccccc34)n2n1 +SubComponent,Please substitute a halo in the molecule O=C1CC(C(=O)N2CCCCC2c2cn[nH]c2)CN1c1cc(F)cc(F)c1 with a nitro.,ONc1cc(F)cc(N2CC(C(=O)N3CCCCC3c3cn[nH]c3)CC2=O)c1 +DelComponent,Modify the molecule COc1ccc2nnc(CCC(=O)Nc3cccc4ccccc34)n2n1 by removing a amide.,COc1ccc2nnc(Cc3cccc4ccccc34)n2n1 LogP,Please modify the molecule O=C1OC(=Cc2oc(-c3ccccc3)cc2-c2ccccc2)c2ccccc21 to decrease its LogP value.,O=C1OC(=Cc2ccc(-c3ccccc3)o2)c2ccccc21 MR,Optimize the molecule Cc1cccc(CNC(=O)c2csc(CNC(=O)COc3ccc(OC(F)(F)F)cc3)n2)c1C to have a higher MR value.,Cc1cccc(CNC(=O)c2csc(CNC(=O)COc3ccc(OC(F)(F)NO)cc3)n2)c1C QED,Modify the molecule Cc1ccc2c(CC(=O)NCCCC[NH+]3CCOCC3)coc2c1C to decrease its QED value.,Cc1ccc2c(C(O)C(=O)NCCCC[NH+]3CCOCC3)coc2c1C @@ -14934,7 +14934,7 @@ AtomNum,"The molecule consists of 15 carbon atoms, 1 oxygen atom, and 1 nitrogen BondNum,"The molecule is composed of 11 single bonds, 1 double bond, 5 rotatable bonds, and 6 aromatic bonds.",CC(CC[NH+](C)C)NC(=O)c1c(N)cccc1Cl FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 hydroxyl group, 1 amide group, and 3 halo groups.",O=C(NN=Cc1cccc(Cl)c1Cl)c1ccc(Cl)cc1O AddComponent,Modify the molecule CCC(C)(C(O)Cc1ccc(O)cc1)[NH+]1CCOCC1 by adding a benzene ring.,CCC(C)(C(O)Cc1ccc(O)c(-c2ccccc2)c1)[NH+]1CCOCC1 -SubComponent,Substitute a CC(C)C(CNC(=O)N1CCC(C(=O)[O-])C1)c1ccc(Cl)cc1 in the molecule halo with a carboxyl.,CC(C)C(CNC(=O)N1CCC(C(=O)[O-])C1)c1ccc(C(=O)[OH])cc1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,CC(C)C(CNC(=O)N1CCC(C(=O)[O-])C1)c1ccc(C(=O)[OH])cc1 DelComponent,Modify the molecule CCCCC(=O)N1CCCCC1c1ccc(N)cc1 by removing a amine.,CCCCC(=O)N1CCCCC1c1ccccc1 LogP,Modify the molecule Cc1cccc(N2CC[NH+](CCC(C)NC(=O)c3cccc(-n4cnnn4)c3)CC2)c1 to decrease its LogP value.,Cc1cccc(N2CC[NH+](CCC(C)NC(=O)n3cnnn3)CC2)c1 MR,Please modify the molecule N=c1c(=NNc2cc(N)ccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2ccc(=NNc3cc(N)ccc3S(=O)(=O)[O-])c(=O)c1=2 to decrease its MR value.,N=c1c(=NNc2cc(N)ccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2ccc(=Nc3cc(N)ccc3S(=O)(=O)[O-])c(=O)c1=2 @@ -14943,7 +14943,7 @@ AtomNum,"Please generate a molecule composed of 27 carbon atoms, and 2 oxygen at BondNum,"The molecule is composed of 15 single bonds, 12 rotatable bonds, and 6 aromatic bonds.",CCCCCCCCCCC[n+]1cc(CC)cc(CC)c1 FunctionalGroup,"The molecule has 1 hydroxyl group, and 1 amide group.",CN(C(=O)C1CCC(O)(C[NH3+])CC1)c1ccccn1 AddComponent,Please add a carboxyl to the molecule COC(=O)c1ccc(OC)cc1C#Cc1ccccc1.,COC(=O)c1ccc(OC)c(C(=O)O)c1C#Cc1ccccc1 -SubComponent,Substitute a Cc1ccc(NC(=O)C[NH+](Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(C)c1 in the molecule halo with a carboxyl.,Cc1ccc(NC(=O)C[NH+](Cc2ccc(C#N)cc2)Cc2cccc(C(=O)[OH])c2)c(C)c1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,Cc1ccc(NC(=O)C[NH+](Cc2ccc(C#N)cc2)Cc2cccc(C(=O)[OH])c2)c(C)c1 DelComponent,Remove a benzene ring from the molecule CNC(=O)N(CCO)c1ccccc1N.,CNC(=O)N(N)CCO LogP,Please modify the molecule C=C(C=CC(=O)OC)CCCC(=O)C=[N+]=[N-] to increase its LogP value.,C=C(C=CC(=O)OC)C(CCC(=O)C=[N+]=[N-])c1ccccc1 MR,Please modify the molecule CCC1CCC(C2CCC(CCC(=O)Oc3ccc(C#N)c(F)c3)CC2)CC1 to decrease its MR value.,CCC1CCC(C2CCC(CCC(=O)Oc3cccc(F)c3)CC2)CC1 @@ -14953,7 +14953,7 @@ BondNum,"The molecule has 15 single bonds, 3 double bonds, 4 rotatable bonds, an FunctionalGroup,"The molecule contains 1 benzene ring group, 1 hydroxyl group, 2 amide groups, and 1 sulfone group.",COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)C(=O)NCCO)CC2)cc1 AddComponent,Add a amine to the molecule CC[NH2+]C1COCC1C(=O)N(C)C1CCCCCC1.,CC[NH2+]C1COCC1(N)C(=O)N(C)C1CCCCCC1 SubComponent,Substitute a halo in the molecule CCOC(=O)c1c(SC)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N with a carboxyl.,CCOC(=O)c1c(SC)nn(-c2c(Cl)cc(C(F)(F)F)cc2C(=O)[OH])c1N -DelComponent,Modify the molecule benzene ring by removing a CCCc1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2CCC(C)c1ccc(C)cc1.,CCCc1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2CCC(C)C +DelComponent,Modify the molecule CCCc1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2CCC(C)c1ccc(C)cc1 by removing a benzene ring.,CCCc1ccc2c(c1)nc1c(=O)[nH]c(=O)nc-1n2CCC(C)C LogP,Please optimize the molecule CCc1ccccc1OC1CN(C(=O)c2cnc(-c3ccccn3)[nH]c2=O)C1 to have a higher LogP value.,CCc1ccccc1OC1CN(C(=O)c2cnc(-c3cccc(S)n3)[nH]c2=O)C1 MR,Modify the molecule C[NH2+]CC(C)C(=O)NCCOCC(N)=O to increase its MR value.,C[NH2+]CC(C)C(=O)NCCOC(C(N)=O)C(=O)O QED,Please modify the molecule CCOC(=O)Cc1ccc(C#N)c(Cl)c1OC to increase its QED value.,CCOC(=O)C(O)c1ccc(C#N)c(Cl)c1OC @@ -14962,7 +14962,7 @@ BondNum,"The molecule is composed of 16 single bonds, 1 double bond, 4 rotatable FunctionalGroup,"The molecule is composed of 1 amide group, 1 thioether group, and 1 sulfide group.",CN(C)C(=O)CSc1n[nH]c(-c2cccnc2)n1 AddComponent,Please add a benzene ring to the molecule CC(CC(C)C)=C1CCC[NH2+]C1.,CC(C)CC(Cc1ccccc1)=C1CCC[NH2+]C1 SubComponent,Please substitute a hydroxyl in the molecule CCCCC(C(=O)N(C)C(CCCC)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CSCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC)C(=O)NC(CO)C(N)=O)N(C)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(O)CN1C(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C([NH3+])CC(N)=O with a carboxyl.,CCCCC(C(=O)N(C)C(CCCC)C(=O)NC(CCCNC(N)=[NH2+])C(=O)NC(CSCC(=O)NC(Cc1ccc(C(=O)[OH])cc1)C(=O)NC)C(=O)NC(CO)C(N)=O)N(C)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(O)CN1C(=O)C(CO)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCCN1C(=O)C([NH3+])CC(N)=O -DelComponent,Modify the molecule halo by removing a COc1ccc(CN2CC(C(C)CS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1.,COc1ccc(CN2CC(C(C)CS(=O)(=O)c3cccc(C(F)F)c3)CC2=O)cc1 +DelComponent,Modify the molecule COc1ccc(CN2CC(C(C)CS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1 by removing a halo.,COc1ccc(CN2CC(C(C)CS(=O)(=O)c3cccc(C(F)F)c3)CC2=O)cc1 LogP,Modify the molecule COc1cc(NC(=O)c2nc(C)n3ccccc23)c(OC)cc1Cl to decrease its LogP value.,CC(=O)c1cc(OC)c(NC(=O)c2nc(C)n3ccccc23)cc1OC MR,Modify the molecule CCN1CCC(c2ccc(Nc3cc(-c4c(F)cccc4F)[nH]c4c[nH]c(=O)c3-4)nn2)C1=O to have a higher MR value.,CCN1CCC(c2ccc(Nc3cc(-c4c(F)cc(O)cc4F)[nH]c4c[nH]c(=O)c3-4)nn2)C1=O QED,Please optimize the molecule CCOC(=O)C1=C(C)NC(=Cc2ccc(C)c(-c3ccccc3C(F)(F)F)c2C)C1=O to have a higher QED value.,CCOC(=O)C1=C(CO)NC(=Cc2ccc(C)c(-c3ccccc3C(F)(F)F)c2C)C1=O @@ -14970,8 +14970,8 @@ AtomNum,"The molecule is composed of 13 carbon atoms, 4 oxygen atoms, and 3 nitr BondNum,"There is a molecule composed of 13 single bonds, 1 double bond, and 3 rotatable bonds.",CN(C)C(=O)CCC1(C)CCCCC1 FunctionalGroup,"The molecule is composed of 1 hydroxyl group, 1 nitrile group, and 1 sulfide group.",N#Cc1ccc([S-])c2scc(CO)c12 AddComponent,Please add a hydroxyl to the molecule CC[NH2+]Cc1ccoc1CN1CCN(C)c2ccccc21.,CC[NH2+]Cc1ccoc1CN1CCN(CO)c2ccccc21 -SubComponent,Please substitute a Cc1ccc(C(=O)NC(C)C)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1 in the molecule halo with a thiol.,Cc1ccc(C(=O)NC(C)C)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(S)c(C(=O)N3CCCC3)c2)CC1 -DelComponent,Modify the molecule amine by removing a O=C1Cc2cnc(Nc3ccc(C(=O)NCCC[NH+]4CCOCC4)cc3)nc2-c2ccccc2N1.,O=C1Cc2cnc(-c3ccc(C(=O)NCCC[NH+]4CCOCC4)cc3)nc2-c2ccccc2N1 +SubComponent,Please substitute a halo in the molecule Cc1ccc(C(=O)NC(C)C)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)N3CCCC3)c2)CC1 with a thiol.,Cc1ccc(C(=O)NC(C)C)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(S)c(C(=O)N3CCCC3)c2)CC1 +DelComponent,Modify the molecule O=C1Cc2cnc(Nc3ccc(C(=O)NCCC[NH+]4CCOCC4)cc3)nc2-c2ccccc2N1 by removing a amine.,O=C1Cc2cnc(-c3ccc(C(=O)NCCC[NH+]4CCOCC4)cc3)nc2-c2ccccc2N1 LogP,Please optimize the molecule CCCC(C)(O)CNc1cc(Br)ncn1 to have a higher LogP value.,CCCC(C)(Cl)CNc1cc(Br)ncn1 MR,Modify the molecule CC[NH2+]C(c1ncccc1OC)C1CCCCC1(C)C to have a higher MR value.,CC[NH2+]C(c1nc(O)ccc1OC)C1CCCCC1(C)C QED,Please modify the molecule COc1ccc(F)cc1SC(=O)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 to increase its QED value.,COc1ccccc1SC(=O)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 @@ -14979,8 +14979,8 @@ AtomNum,"The molecule is composed of 7 carbon atoms, 1 oxygen atom, 1 nitrogen a BondNum,"Please generate a molecule with 18 single bonds, 4 double bonds, 10 rotatable bonds, and 6 aromatic bonds.",C=CC(COC(=O)C(C)C)(OC)C(Cn1ccc(N)nc1=O)OC(=O)C(C)C FunctionalGroup,The molecule consists of and 3 benzene ring groups.,CCCCCCc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 AddComponent,Please add a amine to the molecule Cc1ccc(C(=O)C2C(c3cccs3)C(C(=O)N3CC[NH2+]CC3)N(C(=O)Nc3ccccc3)C2c2cccc(C)c2)cc1.,Cc1ccc(C(=O)C2C(c3cccs3)C(C(=O)N3CC[NH2+]CC3)N(C(=O)Nc3ccccc3N)C2c2cccc(C)c2)cc1 -SubComponent,Please substitute a Cc1cc(Br)ccc1C(=O)N1CCC[NH+](CCCc2ccccc2)CC1 in the molecule halo with a aldehyde.,CC(=O)c1ccc(C(=O)N2CCC[NH+](CCCc3ccccc3)CC2)c(C)c1 -DelComponent,Remove a COc1cccc(CNc2ccc(F)c(C#N)c2)n1 from the molecule halo.,COc1cccc(CNc2cccc(C#N)c2)n1 +SubComponent,Please substitute a halo in the molecule Cc1cc(Br)ccc1C(=O)N1CCC[NH+](CCCc2ccccc2)CC1 with a aldehyde.,CC(=O)c1ccc(C(=O)N2CCC[NH+](CCCc3ccccc3)CC2)c(C)c1 +DelComponent,Remove a halo from the molecule COc1cccc(CNc2ccc(F)c(C#N)c2)n1.,COc1cccc(CNc2cccc(C#N)c2)n1 LogP,Please optimize the molecule Cc1nc(NC(=O)c2ccccc2Cl)sc1-c1csc(NC(=O)CCC(=O)[O-])n1 to have a lower LogP value.,Cc1nc(NC(=O)c2ccccc2C(=O)[OH])sc1-c1csc(NC(=O)CCC(=O)[O-])n1 MR,Modify the molecule CC(C)(C)C(C[NH3+])N1CCC2(CCCCC2)CC1 to increase its MR value.,CC(C)(C)C(C([NH3+])S)N1CCC2(CCCCC2)CC1 QED,Please optimize the molecule CCCCc1ccc(C=C(C#N)C(=O)Nc2nnc(CC)s2)cc1 to have a higher QED value.,CCCCc1ccc(C=CC(=O)Nc2nnc(CC)s2)cc1 @@ -14989,7 +14989,7 @@ BondNum,"Please generate a molecule with 13 single bonds, 4 double bonds, 3 rota FunctionalGroup,The molecule contains and 1 benzene ring group.,Cc1c(Oc2ccc(-n3cnnn3)cc2)ncnc1N1C2CC3CC1CC(C2)[NH2+]3 AddComponent,Please add a benzene ring to the molecule CCOC(=O)C1=C(COCc2nnc(CC[NH3+])s2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.,CCOC(=O)C1=C(COCc2nnc(CC[NH3+])s2)NC(C)=C(C(=O)OC)C1c1cc(-c2ccccc2)cc(Cl)c1Cl SubComponent,Please substitute a halo in the molecule CC(C[NH+](C)C)NC(=O)Nc1ccc(I)cc1C(=O)[O-] with a nitrile.,CC(C[NH+](C)C)NC(=O)Nc1ccc(C#N)cc1C(=O)[O-] -DelComponent,Modify the molecule benzene ring by removing a Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccccc2[N+](=O)[O-])s1.,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCOCC3)C2[N+](=O)[O-])s1 +DelComponent,Modify the molecule Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccccc2[N+](=O)[O-])s1 by removing a benzene ring.,Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+]3CCOCC3)C2[N+](=O)[O-])s1 LogP,Please modify the molecule C[NH2+]C(c1cc(C)c(OC)c(C)c1)c1ccc(Br)cc1Br to decrease its LogP value.,C[NH2+]C(c1cc(C)c(OC)c(C)c1)c1ccccc1Br MR,Modify the molecule CCN(CC)S(=O)(=O)N1CC[NH+](Cc2csc(Cc3ccccc3)n2)CC1 to increase its MR value.,CCN(CCC(=O)O)S(=O)(=O)N1CC[NH+](Cc2csc(Cc3ccccc3)n2)CC1 QED,Modify the molecule N#CCC(=O)NCCc1cnc[nH]1 to have a lower QED value.,CC(=O)NCCc1cnc[nH]1 @@ -14997,7 +14997,7 @@ AtomNum,"There is a molecule with 24 carbon atoms, 3 oxygen atoms, 1 nitrogen at BondNum,"There is a molecule composed of 12 single bonds, 4 double bonds, 6 rotatable bonds, and 18 aromatic bonds.",CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 FunctionalGroup,"The molecule contains 1 benzene ring group, 2 halo groups, and 1 sulfone group.",CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N(CC)CC)cc21 AddComponent,Add a hydroxyl to the molecule CCOCCn1cc(C2CC[NH+](CCOc3cc(Cl)ccc3C(=O)[O-])CC2)c2ccncc21.,CCOCCn1cc(C2CC[NH+](CCOc3cc(Cl)ccc3C(=O)[O-])CC2)c2ccnc(O)c21 -SubComponent,Substitute a CN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(C)(O)C(F)(F)F)c(Cl)c1Cl)C1CCC1 in the molecule halo with a nitro.,CN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(C)(O)C(F)(F)NO)c(Cl)c1Cl)C1CCC1 +SubComponent,Substitute a halo in the molecule with a nitro.,CN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(C)(O)C(F)(F)NO)c(Cl)c1Cl)C1CCC1 DelComponent,Remove a halo from the molecule Cc1cc(S(=O)(=O)NCC(O)C(N)=O)sc1Br.,Cc1csc(S(=O)(=O)NCC(O)C(N)=O)c1 LogP,Modify the molecule COc1ccccc1CNC(=O)N1C2CC[NH2+]CC1CC2 to have a lower LogP value.,COc1ccccc1CNC(=O)N1C2CC[NH2+]C(O)C1CC2 MR,Please optimize the molecule CCCCCCCCCCCCc1ccccc1C(=O)OCC to have a lower MR value.,CCCCCCCCCCCCC(=O)OCC @@ -15006,8 +15006,8 @@ AtomNum,"The molecule is composed of 15 carbon atoms, 2 nitrogen atoms, 1 fluori BondNum,"Please generate a molecule consisting 19 single bonds, 3 rotatable bonds, and 26 aromatic bonds.",CC1(C)CCC(c2cccc(C3CCC(C)(C)CC3)c2-c2c[nH+]c3c4ccccc4c4ccccc4n23)CC1 FunctionalGroup,There is a molecule consisting of and 1 sulfide group.,Cc1ccc(C=NN(C)C(N)=O)s1 AddComponent,Add a aldehyde to the molecule CONC(=S)N=Nc1c(O)n(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc12.,CONC(=S)N=Nc1c(O)n(C[NH+]2CCN(c3ccc(Cl)cc3CC=O)CC2)c2ccc(Cl)cc12 -SubComponent,Please substitute a O=C([O-])c1cccc2cccc(C(O)c3sccc3Cl)c12 in the molecule halo with a carboxyl.,O=C([OH])c1ccsc1C(O)c1cccc2cccc(C(=O)[O-])c12 -DelComponent,Remove a C[NH+]1CC=C(c2c[nH]c3ccc(CC(=O)c4ccc(F)cc4)cc23)CC1 from the molecule halo.,C[NH+]1CC=C(c2c[nH]c3ccc(CC(=O)c4ccccc4)cc23)CC1 +SubComponent,Please substitute a halo in the molecule O=C([O-])c1cccc2cccc(C(O)c3sccc3Cl)c12 with a carboxyl.,O=C([OH])c1ccsc1C(O)c1cccc2cccc(C(=O)[O-])c12 +DelComponent,Remove a halo from the molecule C[NH+]1CC=C(c2c[nH]c3ccc(CC(=O)c4ccc(F)cc4)cc23)CC1.,C[NH+]1CC=C(c2c[nH]c3ccc(CC(=O)c4ccccc4)cc23)CC1 LogP,Modify the molecule COc1ccc(-c2[nH]ccc2C(=O)[O-])cc1Br to have a lower LogP value.,COc1ccc(-c2[nH]ccc2C(=O)[O-])cc1NO MR,Modify the molecule C=C(Cc1ccc2ccccc2c1)C(=O)OCC to have a higher MR value.,C=C(Cc1ccc2ccccc2c1)C(=O)OCCO QED,Please optimize the molecule C[NH+]1CCOC(c2noc(CC(O)C3CC3)n2)C1 to have a higher QED value.,C[NH+]1CCOC(c2noc(CCC3CC3)n2)C1 @@ -15015,7 +15015,7 @@ AtomNum,"There is a molecule with 12 carbon atoms, 2 oxygen atoms, 1 nitrogen at BondNum,"Please generate a molecule with 5 single bonds, 4 rotatable bonds, and 16 aromatic bonds.",C[NH2+]C(Cc1ccoc1)c1cccc2nccnc12 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 ester group, and 1 sulfone group.",COCCCN1CCOc2ccc(COC3CN(S(=O)(=O)c4ccc(C)cc4)C(CC(C)(C)C(=O)OC)CC3c3ccc(COCCOC)cc3)cc21 AddComponent,Add a amine to the molecule [NH3+]CCCOc1ccc(Cl)c(F)c1.,NC([NH3+])CCOc1ccc(Cl)c(F)c1 -SubComponent,Substitute a O=C([O-])C1Cn2c(n[nH]c2=O)CN1C(=O)C1CCCC(C(F)(F)F)C1 in the molecule halo with a hydroxyl.,O=C([O-])C1Cn2c(n[nH]c2=O)CN1C(=O)C1CCCC(C(O)(F)F)C1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,O=C([O-])C1Cn2c(n[nH]c2=O)CN1C(=O)C1CCCC(C(O)(F)F)C1 DelComponent,Remove a halo from the molecule Cc1ccc(C(=O)Nc2ccccc2C)cc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(C(=O)NC3CCCCC3)c(Cl)c2)CC1.,Cc1ccc(C(=O)Nc2ccccc2C)cc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(C(=O)NC3CCCCC3)cc2)CC1 LogP,Please optimize the molecule COC(=O)c1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 to have a lower LogP value.,COC(=O)C(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 MR,Modify the molecule CC1=C([NH+]=c2ccn(CCF)cc2Cl)OC(c2c[nH]c3ncc(-c4cnn(C)c4)cc23)=NCC1 to increase its MR value.,CC1=C([NH+]=c2ccn(CCNO)cc2Cl)OC(c2c[nH]c3ncc(-c4cnn(C)c4)cc23)=NCC1 @@ -15043,7 +15043,7 @@ BondNum,"The molecule consists of 20 single bonds, 2 double bonds, 5 rotatable b FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 ketone group, 1 halo group, and 1 sulfide group.",COc1cccc(C(=O)c2c(Br)sc3c2ccc(=O)n3-c2ccccc2)c1 AddComponent,Modify the molecule CCCCCCC=CCCCCCCOC(CCO)CCCCCCCCCCC by adding a amine.,CCCCCCCCCCCC(CCO)OCCCCCCC=CCCCCCCN SubComponent,Please substitute a hydroxyl in the molecule COc1ccc(C(=O)C=Cc2ccc(O)c(O)c2)cc1 with a aldehyde.,CC(=O)c1ccc(C=CC(=O)c2ccc(OC)cc2)cc1O -DelComponent,Remove a CC(C)CC[NH+]1CC(CBr)C1 from the molecule halo.,CC(C)CC[NH+]1CC(C)C1 +DelComponent,Remove a halo from the molecule CC(C)CC[NH+]1CC(CBr)C1.,CC(C)CC[NH+]1CC(C)C1 LogP,Modify the molecule CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c4ccc[nH]4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C to decrease its LogP value.,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c4ccc[nH]4)CC(O)(C(OC=O)C21)C3(C)C MR,Please modify the molecule CC(C)(C)C(=O)OCOC(=O)CCc1ccc(C2=C([NH+]3CCOCC3)CN(c3ccc(C(N)=[NH2+])cc3)C2=O)cc1 to decrease its MR value.,CC(C)(C)C(=O)OCOC(=O)CCc1ccc(CC(c2ccc(C(N)=[NH2+])cc2)[NH+]2CCOCC2)cc1 QED,Optimize the molecule Nc1cc(C(=O)Nc2ccnc(Cl)n2)[nH]n1 to have a lower QED value.,Nc1cc(C(=O)Nc2ccnc(NO)n2)[nH]n1 @@ -15060,8 +15060,8 @@ AtomNum,"The molecule has 18 carbon atoms, 4 nitrogen atoms, and 1 sulfur atom." BondNum,"Please generate a molecule composed of 13 single bonds, 2 double bonds, 1 triple bond, 5 rotatable bonds, and 6 aromatic bonds.",CCC1(CC)CCN(S(=O)(=O)Cc2ccccc2C#N)C1 FunctionalGroup,There is a molecule with and 1 sulfide group.,C[NH2+]CC(C)(C)c1nc(CC(C)C)cs1 AddComponent,Please add a benzene ring to the molecule C[NH2+]C(c1ccc(F)cc1C)c1cccc(OC)c1OC.,C[NH2+]C(c1ccc(F)cc1Cc1ccccc1)c1cccc(OC)c1OC -SubComponent,Substitute a Cc1ccc(C(=O)NCC(C)C)cc1NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2Cl)CC1 in the molecule halo with a nitrile.,Cc1ccc(C(=O)NCC(C)C)cc1NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2C#N)CC1 -DelComponent,Modify the molecule amine by removing a C[NH+]1CCOC(C(=O)c2c[nH+]ccc2N)C1.,C[NH+]1CCOC(C(=O)c2ccc[nH+]c2)C1 +SubComponent,Substitute a halo in the molecule with a nitrile.,Cc1ccc(C(=O)NCC(C)C)cc1NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)NC3CCCCC3)ccc2C#N)CC1 +DelComponent,Modify the molecule C[NH+]1CCOC(C(=O)c2c[nH+]ccc2N)C1 by removing a amine.,C[NH+]1CCOC(C(=O)c2ccc[nH+]c2)C1 LogP,Please optimize the molecule O=C(NCC1CCN(c2ccccn2)CC1)C12CC3CC(CC(C3)C1)C2 to have a higher LogP value.,c1ccc(N2CCC(C3CC4CC5CC(C4)C3C5)CC2)nc1 MR,Please modify the molecule CN(CCc1ccccc1)c1nnc(CCCl)o1 to decrease its MR value.,CN(CCc1ccccc1)c1nnc(CCC#N)o1 QED,Please optimize the molecule C#CC[NH+]1CCC(C(=O)NCC[NH+]2CCOCC2)CC1 to have a higher QED value.,C#CC[NH+]1CCC(CC[NH+]2CCOCC2)C1 @@ -15069,8 +15069,8 @@ AtomNum,"The molecule consists of 13 carbon atoms, and 2 nitrogen atoms.",C[NH+] BondNum,"There is a molecule with 12 single bonds, 4 double bonds, 3 rotatable bonds, and 12 aromatic bonds.",Cc1cccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)c1 FunctionalGroup,"The molecule contains 1 benzene ring group, 2 amine groups, and 2 halo groups.",COCCCC(NN)c1cccc(Cl)c1F AddComponent,Modify the molecule C[NH+](C)CC1C=CC(Cl)C(C(O)NC(=O)NC2[NH2+]C3CCC(S(C)=O)CC3S2)C1 by adding a amine.,C[NH+](C)CC1CC(C(O)NC(=O)NC2[NH2+]C3CCC(S(C)=O)CC3S2)C(Cl)C=C1N -SubComponent,Substitute a Nc1nc(-c2cccc(Cl)c2Cl)nc(C2CC2)c1Br in the molecule halo with a hydroxyl.,Nc1nc(-c2cccc(O)c2Cl)nc(C2CC2)c1Br -DelComponent,Modify the molecule benzene ring by removing a CCNC(NCCc1cccc(C(=O)N(C)C)c1)=[NH+]CCCC[NH+]1CCOCC1.,CCNC(NCCC(=O)N(C)C)=[NH+]CCCC[NH+]1CCOCC1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,Nc1nc(-c2cccc(O)c2Cl)nc(C2CC2)c1Br +DelComponent,Modify the molecule CCNC(NCCc1cccc(C(=O)N(C)C)c1)=[NH+]CCCC[NH+]1CCOCC1 by removing a benzene ring.,CCNC(NCCC(=O)N(C)C)=[NH+]CCCC[NH+]1CCOCC1 LogP,Optimize the molecule COc1ccc(-c2ccc(NC(=O)COc3ccc(-n4ccnc4)cc3)cc2)cc1 to have a lower LogP value.,COc1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1 MR,Modify the molecule CC1NCCCC1(O)C(F)(F)F to have a higher MR value.,CC(=O)C1(C(F)(F)F)CCCNC1C QED,Optimize the molecule O=C([O-])C1CC(CO)(c2cccc(Oc3ccccc3)c2)C1 to have a lower QED value.,O=C([O-])C1CC(CF)(c2cccc(Oc3ccccc3)c2)C1 @@ -15078,7 +15078,7 @@ AtomNum,"The molecule is composed of 19 carbon atoms, 5 oxygen atoms, and 3 nitr BondNum,"Please generate a molecule with 10 single bonds, 2 double bonds, and 3 rotatable bonds.",CS(=O)(=O)CC(O)C1CCCC1 FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 hydroxyl group, 2 amide groups, 1 thioether group, and 2 sulfide groups.",O=C(Nc1ccc(SCc2cc3ccc(O)cc3oc2=O)cc1)C(=Cc1ccsc1)NC(=O)c1ccccc1 AddComponent,Please add a benzene ring to the molecule CC1CCCN(SCC(=O)C23CC4CC5CC(C2)C5(C4)C3)C1.,CC1CN(SCC(=O)C23CC4CC5CC(C2)C5(C4)C3)CCC1c1ccccc1 -SubComponent,Please substitute a Cc1nccn1-c1ccc(CO)cc1Br in the molecule halo with a nitro.,Cc1nccn1-c1ccc(CO)cc1NO +SubComponent,Please substitute a halo in the molecule Cc1nccn1-c1ccc(CO)cc1Br with a nitro.,Cc1nccn1-c1ccc(CO)cc1NO DelComponent,Modify the molecule CCOCCOCc1ccc(F)c(C#N)c1 by removing a halo.,CCOCCOCc1cccc(C#N)c1 LogP,Modify the molecule CC1(C)C[NH+](Cc2ccccc2)C(CC(=O)[O-])C(=O)O1 to decrease its LogP value.,C[NH+]1CC(C)(C)OC(=O)C1CC(=O)[O-] MR,Please modify the molecule N#Cc1ccc(COC(=O)c2ccc(SCc3cscn3)cc2)cc1 to increase its MR value.,ONc1ccc(COC(=O)c2ccc(SCc3cscn3)cc2)cc1 @@ -15087,7 +15087,7 @@ AtomNum,"Please generate a molecule consisting 23 carbon atoms, 4 oxygen atoms, BondNum,"The molecule is composed of 17 single bonds, 4 rotatable bonds, and 6 aromatic bonds.",Cc1cccc(CN2CCCC([NH2+]C3CCCCC3)C2)c1 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, and 1 amide group.",Cc1ccc(OCCn2c(CNC(=O)CCc3ccccc3)nc3ccccc32)c(C)c1 AddComponent,Add a hydroxyl to the molecule CC(C)C1CCC2(C)C(C1)C1(C(C)C)C=CC2(C)CC1.,CC(C)C1(O)CCC2(C)C(C1)C1(C(C)C)C=CC2(C)CC1 -SubComponent,Please substitute a CCCN(CCO)c1nc(Cl)ccc1[N+](=O)[O-] in the molecule halo with a aldehyde.,CC(=O)c1ccc([N+](=O)[O-])c(N(CCC)CCO)n1 +SubComponent,Please substitute a halo in the molecule CCCN(CCO)c1nc(Cl)ccc1[N+](=O)[O-] with a aldehyde.,CC(=O)c1ccc([N+](=O)[O-])c(N(CCC)CCO)n1 DelComponent,Remove a hydroxyl from the molecule N#CCc1c(I)cnc(OC(F)(F)F)c1O.,N#CCc1cc(OC(F)(F)F)ncc1I LogP,Modify the molecule CCc1ccc(Cc2cc(C(=O)OC)ccc2OC2SC(CO)C(O)C(O)C2O)cc1 to have a higher LogP value.,CCc1ccc(Cc2cc(C(=O)OC)ccc2OC2SC(C)C(O)C(O)C2O)cc1 MR,Modify the molecule CCOc1cc2c(cc1NC(=O)c1cncc(Br)c1)OC(C)C2 to have a lower MR value.,CCOc1cc2c(cc1NC(=O)c1cncc(NO)c1)OC(C)C2 @@ -15106,7 +15106,7 @@ BondNum,"The molecule is composed of 11 single bonds, 4 double bonds, 6 rotatabl FunctionalGroup,There is a molecule composed of and 1 halo group.,Cc1ccoc1C([NH3+])c1cc2cc(F)ccc2o1 AddComponent,Add a thiol to the molecule CC1CCC(C)[NH+](CCC(=O)Nc2cccc(C#N)c2)C1.,CC1CCC(CS)C[NH+]1CCC(=O)Nc1cccc(C#N)c1 SubComponent,Modify the molecule CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(OCCOC)cc(C(=O)NCC(C)C)c3)cc12 by substituting a halo with a hydroxyl.,CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(-c3cc(OCCOC)cc(C(=O)NCC(C)C)c3)cc12 -DelComponent,Modify the molecule amine by removing a CCCNc1nc(SC(C)CC)c2ccsc2n1.,CCCc1nc(SC(C)CC)c2ccsc2n1 +DelComponent,Modify the molecule CCCNc1nc(SC(C)CC)c2ccsc2n1 by removing a amine.,CCCc1nc(SC(C)CC)c2ccsc2n1 LogP,Optimize the molecule CC(C)Oc1ccc(C2CC(C)(C)C[NH2+]2)cc1F to have a higher LogP value.,CC(=O)c1cc(C2CC(C)(C)C[NH2+]2)ccc1OC(C)C MR,Modify the molecule c1cc(-c2cccc(-n3c4ccccc4c4ccccc4c4ccccc4c4ccccc43)c2)cc(-c2cccc3c2sc2ccccc23)c1 to have a lower MR value.,c1cc(-c2cccc3c2sc2ccccc23)cc(-n2c3ccccc3c3ccccc3c3ccccc3c3ccccc32)c1 QED,Modify the molecule CC(=O)c1ccc(NC2CC(c3cnc4c(n3)C(C)(C)C(=O)N4)C2)nc1 to decrease its QED value.,CC(=O)c1ccc(NC2CC(c3cnc4c(n3)C(C)(C)C(=O)N4)C2O)nc1 @@ -15115,7 +15115,7 @@ BondNum,"The molecule consists of 19 single bonds, 5 double bonds, 6 rotatable b FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 ester group, 1 amide group, and 1 halo group.",COc1ccc(NC(=O)C(OC(=O)C2=COCCO2)c2ccccc2)cc1Cl AddComponent,Modify the molecule CCOc1ccc(-c2ccc(CCC3CCC(C=CCl)CC3)cc2)cc1 by adding a hydroxyl.,CC(O)Oc1ccc(-c2ccc(CCC3CCC(C=CCl)CC3)cc2)cc1 SubComponent,Please substitute a hydroxyl in the molecule CC(=O)c1ccc(-c2ccc([O-])c3c2CC2CC4C([NH+](C)C)C(O)C(C(N)=O)C(=O)C4(O)C(=O)C2C3=O)cc1 with a aldehyde.,CC(=O)C1C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c([O-])ccc(-c5ccc(C(C)=O)cc5)c4CC3CC2C1[NH+](C)C -DelComponent,Please remove a CCC(C)CNS(=O)(=O)c1ccsc1C[NH2+]C(C)C from the molecule amine.,CCC(C)CS(=O)(=O)c1ccsc1C[NH2+]C(C)C +DelComponent,Please remove a amine from the molecule CCC(C)CNS(=O)(=O)c1ccsc1C[NH2+]C(C)C.,CCC(C)CS(=O)(=O)c1ccsc1C[NH2+]C(C)C LogP,Modify the molecule Cc1ccc2ncc(C#N)c(OCCO)c2c1 to have a higher LogP value.,CCOc1c(C#N)cnc2ccc(C)cc12 MR,Modify the molecule Nc1nc(C(=O)NCCO)cs1 to decrease its MR value.,Nc1nc(C(=O)NCCF)cs1 QED,Optimize the molecule Cn1c(C(=N)C2([NH+]3CCCC3)CCC(c3ccccc3)([NH+](C)C)CC2)cc2ccccc21 to have a higher QED value.,Cn1c(C(=N)C2([NH+]3CCCC3)CCC([NH+](C)C)CC2)cc2ccccc21 @@ -15123,8 +15123,8 @@ AtomNum,"The molecule contains 15 carbon atoms, 1 oxygen atom, and 2 nitrogen at BondNum,"There is a molecule consisting of 5 single bonds, 1 double bond, 2 rotatable bonds, and 10 aromatic bonds.",Cc1cc(C(=O)c2csc(N)c2)nn1C FunctionalGroup,"The molecule contains 2 halo groups, and 2 sulfide groups.",[NH3+]C(c1sccc1Cl)c1sccc1Cl AddComponent,Add a hydroxyl to the molecule COCCN(C)S(=O)(=O)c1cc(C(=O)[O-])ccc1F.,COCCN(C)S(=O)(=O)c1c(F)ccc(C(=O)[O-])c1O -SubComponent,Substitute a O=C(Nc1cccc(Oc2cc(-c3[nH]c4cc(O)c(O)c([O-])c4c(=O)c3C(=O)Nc3cc(O)c(O)c(O)c3)cc(O)c2O)c1)c1c[nH]c2ccccc2c1=O in the molecule hydroxyl with a thiol.,O=C(Nc1cccc(Oc2cc(-c3[nH]c4cc(S)c(O)c([O-])c4c(=O)c3C(=O)Nc3cc(O)c(O)c(O)c3)cc(O)c2O)c1)c1c[nH]c2ccccc2c1=O -DelComponent,Remove a Cc1c(C(=O)Oc2ccc3c(c2)OC([NH3+])=C(C#N)C3c2ccc(OCc3ccccc3Cl)cc2)oc2ccc(F)cc12 from the molecule benzene ring.,Cc1c(C(=O)Oc2ccc3c(c2)OC([NH3+])=C(C#N)C3c2ccc(OCCl)cc2)oc2ccc(F)cc12 +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,O=C(Nc1cccc(Oc2cc(-c3[nH]c4cc(S)c(O)c([O-])c4c(=O)c3C(=O)Nc3cc(O)c(O)c(O)c3)cc(O)c2O)c1)c1c[nH]c2ccccc2c1=O +DelComponent,Remove a benzene ring from the molecule Cc1c(C(=O)Oc2ccc3c(c2)OC([NH3+])=C(C#N)C3c2ccc(OCc3ccccc3Cl)cc2)oc2ccc(F)cc12.,Cc1c(C(=O)Oc2ccc3c(c2)OC([NH3+])=C(C#N)C3c2ccc(OCCl)cc2)oc2ccc(F)cc12 LogP,Please optimize the molecule Cc1csc(NC(=O)CN2C(=O)C3CCCCC3C2=O)n1 to have a higher LogP value.,Cc1csc(NC(=O)CC2CCCCC2=O)n1 MR,Modify the molecule COc1ccccc1OCC(N)=[NH+]NC(=O)c1ccccc1 to decrease its MR value.,COc1ccccc1OCC(N)=[NH+]NC=O QED,Please modify the molecule CC([NH3+])C(C)C(=O)N1CCS(=O)CC1 to decrease its QED value.,CC1([NH3+])CCCS(=O)CC1 @@ -15133,7 +15133,7 @@ BondNum,"The molecule has 9 single bonds, 1 triple bond, 4 rotatable bonds, and FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 ester group, and 1 amide group.",COCc1cccc(C(=O)NC(C(=O)OC)c2ccccc2)c1 AddComponent,Modify the molecule CCN(C(=O)[O-])c1cc(NC(=O)Nc2cc(N)ccc2C)ccc1C by adding a hydroxyl.,CCN(C(=O)[O-])c1c(C)ccc(NC(=O)Nc2cc(N)ccc2C)c1O SubComponent,Modify the molecule Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 by substituting a halo with a carboxyl.,Nc1c(C(=O)Nc2ccc(C(=O)[OH])c(Cl)c2)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 -DelComponent,Please remove a CC1C(=O)CCN(c2ccc(Br)cc2)C1C from the molecule halo.,CC1C(=O)CCN(c2ccccc2)C1C +DelComponent,Please remove a halo from the molecule CC1C(=O)CCN(c2ccc(Br)cc2)C1C.,CC1C(=O)CCN(c2ccccc2)C1C LogP,Please optimize the molecule [NH3+]C(CC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)[O-] to have a higher LogP value.,[NH3+]C(CC(=O)[O-])C(=O)NC(CC(=O)[O-])(Cc1c[nH]c2ccccc12)C(=O)NC(CO)C(=O)[O-] MR,Please modify the molecule CCC(=O)N1CCc2ccc(OC(CC)C(=O)NCc3ccccc3)cc2C1c1cccc(F)c1 to increase its MR value.,CCC(=O)N1CCc2ccc(OC(CC)C(=O)NCc3ccccc3)cc2C1c1cccc(C#N)c1 QED,Modify the molecule CCOC(C1CCCCC1)C([NH2+]C)c1ccccc1Cl to have a lower QED value.,CCOC(N)(C1CCCCC1)C([NH2+]C)c1ccccc1Cl @@ -15159,8 +15159,8 @@ AtomNum,"Please generate a molecule with 20 carbon atoms, 3 oxygen atoms, 2 nitr BondNum,"Please generate a molecule consisting 9 single bonds, 3 double bonds, 6 rotatable bonds, and 18 aromatic bonds.",CCCn1c(=O)c(C(=O)NCc2ccccc2)nn(-c2ccc(C)cc2)c1=O FunctionalGroup,"The molecule has 2 benzene ring groups, 1 thioether group, and 1 sulfide group.",COc1ccc(Oc2ccc(Cc3cnc(SC)[nH]c3=O)cc2)cc1 AddComponent,Add a carboxyl to the molecule C[NH+](CCCc1c(Cl)cccc1Cl)CCC(=O)[O-].,C[NH+](CCC(=O)[O-])C(CCc1c(Cl)cccc1Cl)C(=O)O -SubComponent,Please substitute a CC(C)N(CCCO)C(=O)c1ccnc(N)c1F in the molecule halo with a nitrile.,CC(C)N(CCCO)C(=O)c1ccnc(N)c1C#N -DelComponent,Modify the molecule hydroxyl by removing a CC12CCC(c3ccc(O)cc3O)CC1CCC2O.,CC12CCC(c3ccc(O)cc3)CC1CCC2O +SubComponent,Please substitute a halo in the molecule CC(C)N(CCCO)C(=O)c1ccnc(N)c1F with a nitrile.,CC(C)N(CCCO)C(=O)c1ccnc(N)c1C#N +DelComponent,Modify the molecule CC12CCC(c3ccc(O)cc3O)CC1CCC2O by removing a hydroxyl.,CC12CCC(c3ccc(O)cc3)CC1CCC2O LogP,Optimize the molecule COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cc(Cl)ccc3Cl)c3ccccc3)cc2)cc1OC to have a lower LogP value.,COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(Cl)c3)c3ccccc3)cc2)cc1OC MR,Modify the molecule C[NH2+]C(CC1CCCO1)c1cc(F)cc(Br)c1 to have a higher MR value.,C[NH2+]C(CC1CCCO1)c1cc(O)cc(Br)c1 QED,Optimize the molecule CCC(C)(C[NH3+])c1nc(CC2CCOC2)no1 to have a lower QED value.,CC(C(=O)O)C(C)(C[NH3+])c1nc(CC2CCOC2)no1 @@ -15195,8 +15195,8 @@ AtomNum,"Please generate a molecule composed of 13 carbon atoms, 1 oxygen atom, BondNum,"There is a molecule consisting of 25 single bonds, 4 double bonds, 4 rotatable bonds, and 5 aromatic bonds.",Cc1ccc(C(CC(=O)N2C(C)CCCC2C)N2C(=O)C3C4C=CC(C4)C3C2=O)o1 FunctionalGroup,The molecule has and 2 halo groups.,[NH3+]C(CCC(=O)[O-])c1c(F)c(Br)cc2c1OCO2 AddComponent,Please add a hydroxyl to the molecule O=C1Nc2cc(F)c(Br)cc2NC1C1CCCCC1.,O=C1Nc2cc(F)c(Br)cc2NC1C1CCC(O)CC1 -SubComponent,Modify the molecule halo by substituting a COCCOc1nc[nH]c(=O)c1Br with a nitro.,COCCOc1nc[nH]c(=O)c1NO -DelComponent,Modify the molecule halo by removing a CSc1nn(C(=O)N(F)C(C)(C)C)c(=O)n1N.,CSc1nn(C(=O)NC(C)(C)C)c(=O)n1N +SubComponent,Modify the molecule COCCOc1nc[nH]c(=O)c1Br by substituting a halo with a nitro.,COCCOc1nc[nH]c(=O)c1NO +DelComponent,Modify the molecule CSc1nn(C(=O)N(F)C(C)(C)C)c(=O)n1N by removing a halo.,CSc1nn(C(=O)NC(C)(C)C)c(=O)n1N LogP,Please modify the molecule O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1Br to decrease its LogP value.,O=C(COC(=O)S(=O)(=O)N1CCCCCC1)Nc1ccccc1Br MR,Please optimize the molecule CCn1nc(C)cc1CC([NH2+]C)c1c(F)ccc(C)c1F to have a higher MR value.,CCn1nc(C)cc1CC([NH2+]C)c1cccc(C)c1F QED,Please modify the molecule CC(C)C(=O)OCC(=O)N(C)C to decrease its QED value.,CCOC(=O)C(C)C @@ -15232,7 +15232,7 @@ BondNum,"The molecule has 16 single bonds, 5 double bonds, 7 rotatable bonds, an FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 amide group.",CCCCN(CC)c1ccc(C(=O)NCCCn2nc3ccccn3c2=O)cc1 AddComponent,Add a hydroxyl to the molecule [NH3+]C1CCCC(C(=O)Nc2ccc(F)cc2OC(F)F)C1.,[NH3+]C1(O)CCCC(C(=O)Nc2ccc(F)cc2OC(F)F)C1 SubComponent,Substitute a hydroxyl in the molecule COc1cc(CC(C(=O)[O-])C(C)C)ccc1O with a nitrile.,COc1cc(CC(C(=O)[O-])C(C)C)ccc1C#N -DelComponent,Modify the molecule amide by removing a CCCOCCC(=O)N1CCOC(CC(=O)OC)C1.,CCCOCC1CCOC1CC(=O)OC +DelComponent,Modify the molecule CCCOCCC(=O)N1CCOC(CC(=O)OC)C1 by removing a amide.,CCCOCC1CCOC1CC(=O)OC LogP,Optimize the molecule CCCCOCC(NC(=O)OC(C)(C)C)c1noc(C(CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)NC(C(=O)[O-])C(C)OCCCC)n1 to have a lower LogP value.,CCCCOCC(NC(=O)OC(C)(C)C)c1noc(C(CC(=O)NC(c2ccccc2)c2ccccc2)NC(=O)NC(C(=O)[O-])C(C)OCCCC)n1 MR,Please modify the molecule CCc1nc(C(=O)NCc2cc(F)ccc2Br)n[nH]1 to increase its MR value.,CCc1nc(C(=O)NCc2cc(S)ccc2Br)n[nH]1 QED,Please optimize the molecule CCn1nncc1C#CCCl to have a higher QED value.,CC#Cc1cnnn1CC @@ -15241,7 +15241,7 @@ BondNum,"There is a molecule composed of 7 single bonds, 1 double bond, 2 rotata FunctionalGroup,The molecule is composed of and 1 amide group.,CN(C)c1ncccc1CNC(=O)N1CCC(CC(N)=O)CC1 AddComponent,Please add a benzene ring to the molecule CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.,CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCc1ccccc1 SubComponent,Substitute a halo in the molecule CSCC(C)N1C(=O)NC(=O)C(F)C1=O with a carboxyl.,CSCC(C)N1C(=O)NC(=O)C(C(=O)[OH])C1=O -DelComponent,Modify the molecule benzene ring by removing a C=CCN1C(=O)C(Nc2ccc(Cl)cc2C)=C(c2ccc(F)cc2)C1=O.,C=CCN1C(=O)C(NCCl)=C(c2ccc(F)cc2)C1=O +DelComponent,Modify the molecule C=CCN1C(=O)C(Nc2ccc(Cl)cc2C)=C(c2ccc(F)cc2)C1=O by removing a benzene ring.,C=CCN1C(=O)C(NCCl)=C(c2ccc(F)cc2)C1=O LogP,Optimize the molecule O=C(CC[NH+]1CCN(c2ccccc2)CC1)NC(C(=O)[O-])c1ccccc1 to have a lower LogP value.,O=C(CC[NH+]1CCN(c2ccccc2)CC1O)NC(C(=O)[O-])c1ccccc1 MR,Please modify the molecule COc1ccc(NC(C)=O)cc1NC(=O)C=CC1=Cc2cc(Cl)ccc2OC1 to decrease its MR value.,COc1ccc(NC(C)=O)cc1NC(=O)C=CC1=Cc2cc(C#N)ccc2OC1 QED,Optimize the molecule CCOC(=O)c1oc2cc(=O)cc([O-])c-2c(O)c1-c1ccc(Cl)cc1 to have a lower QED value.,CCOC(=O)c1oc2cc(=O)c(-c3ccccc3)c([O-])c-2c(O)c1-c1ccc(Cl)cc1 @@ -15250,7 +15250,7 @@ BondNum,"The molecule has 5 single bonds, 2 double bonds, 3 rotatable bonds, and FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 amine group, 4 halo groups, and 1 sulfone group.",O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(Nc3ccc(F)cc3)cc(-n3cnnc3)n2)CC1 AddComponent,Add a nitrile to the molecule OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(N3CC[NH2+]CC3)cc2)cn1.,N#Cc1cc(F)cc(F)c1C(O)(Cn1cnnn1)C(F)(F)c1ccc(-c2ccc(N3CC[NH2+]CC3)cc2)cn1 SubComponent,Substitute a halo in the molecule COc1cc(Cl)cc(C2=C(O)C(=O)N(c3ccccc3C)C2c2cccc(Cl)c2Cl)c1OC with a nitro.,COc1cc(NO)cc(C2=C(O)C(=O)N(c3ccccc3C)C2c2cccc(Cl)c2Cl)c1OC -DelComponent,Remove a CC1CN(C(=O)C2COCCC2c2ccccc2)CCS(=O)(=O)C1 from the molecule benzene ring.,CC1CN(C(=O)C2CCCOC2)CCS(=O)(=O)C1 +DelComponent,Remove a benzene ring from the molecule CC1CN(C(=O)C2COCCC2c2ccccc2)CCS(=O)(=O)C1.,CC1CN(C(=O)C2CCCOC2)CCS(=O)(=O)C1 LogP,Modify the molecule c1ccc(-c2ccc(N(c3ccc(-c4ccc(N(c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)c5cc[n+](-c6ccccc6)cc5)cc4)cc3)c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)cc1 to have a lower LogP value.,O=CCc1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(N(c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)cc3)c3cc[n+](-c4ccccc4)cc3)cc2)cc1 MR,Please optimize the molecule [NH2+]=C1C(c2nc(-c3cccs3)cs2)=C(O)CN1CCc1ccc(F)cc1 to have a higher MR value.,[NH2+]=C1C(c2nc(-c3cccs3)cs2)=C(O)CN1CCc1ccccc1 QED,Modify the molecule CCN(C(=O)c1cccn1C1CC1)C1CC[NH2+]CC1 to decrease its QED value.,CCN(C(=O)c1cccn1C1CC1)C1CC[NH2+]CC1O @@ -15285,7 +15285,7 @@ AtomNum,"Please generate a molecule composed of 18 carbon atoms, 3 oxygen atoms, BondNum,"Please generate a molecule with 6 single bonds, and 6 aromatic bonds.",Cc1ccc2c(c1)C(Cl)CC2 FunctionalGroup,"There is a molecule consisting of 1 amine group, and 2 sulfide groups.",Cc1cc(Nc2nc(OC3CCC([NH3+])CC3)c3sccc3n2)sn1 AddComponent,Add a benzene ring to the molecule CCOC(=O)C=C1CSC(NN=Cc2ccc(Cl)cc2)=[NH+]1.,CCOC(=O)C=C1CSC(NN=Cc2ccc(Cl)cc2-c2ccccc2)=[NH+]1 -SubComponent,Modify the molecule hydroxyl by substituting a COc1cc(C)cc(Oc2cc(C)c(C(C)=O)c(O)c2)c1O with a nitro.,COc1cc(C)cc(Oc2cc(C)c(C(C)=O)c(NO)c2)c1O +SubComponent,Modify the molecule COc1cc(C)cc(Oc2cc(C)c(C(C)=O)c(O)c2)c1O by substituting a hydroxyl with a nitro.,COc1cc(C)cc(Oc2cc(C)c(C(C)=O)c(NO)c2)c1O DelComponent,Remove a halo from the molecule CN1CCc2cc(C(N)=[NH+]O)cc(Br)c21.,CN1CCc2cc(C(N)=[NH+]O)ccc21 LogP,Optimize the molecule CC12CCC3C(CCC4CC(Br)C5CC43CO5)C1CCC2O to have a lower LogP value.,CC12CCC3C(CCC4CC(NO)C5CC43CO5)C1CCC2O MR,Modify the molecule CCNC(=O)c1ccc(-n2nnnc2C2c3c(cc4c(c3OC)OCO4)CC[NH+]2C)cc1 to decrease its MR value.,CCNC(=O)n1nnnc1C1c2c(cc3c(c2OC)OCO3)CC[NH+]1C @@ -15294,7 +15294,7 @@ AtomNum,"Please generate a molecule composed of 18 carbon atoms, 1 oxygen atom, BondNum,"The molecule contains 21 single bonds, 2 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",CC(C)N(C(=O)[O-])C1CN(C(=O)C2CC[NH2+]CC2)CC1c1ccc(Cl)cc1 FunctionalGroup,"There is a molecule consisting of 1 halo group, and 1 sulfide group.",Cc1nc(COc2ccc3ccccc3c2CBr)cs1 AddComponent,Modify the molecule COC(=O)c1ccc(C)c(NC(=O)C=Cc2cc(Cl)c(OC)c(OC)c2)c1 by adding a carboxyl.,COC(=O)c1ccc(C)c(NC(=O)C=Cc2cc(Cl)c(OCC(=O)O)c(OC)c2)c1 -SubComponent,Modify the molecule nitrile by substituting a COc1cc(OC)cc(C2OC34CCC(c5ccccc5)CC3C(C#N)(C(=N)O4)C2(C#N)C#N)c1 with a halo.,COc1cc(OC)cc(C2OC34CCC(c5ccccc5)CC3C(Cl)(C(=N)O4)C2(C#N)C#N)c1 +SubComponent,Modify the molecule COc1cc(OC)cc(C2OC34CCC(c5ccccc5)CC3C(C#N)(C(=N)O4)C2(C#N)C#N)c1 by substituting a nitrile with a halo.,COc1cc(OC)cc(C2OC34CCC(c5ccccc5)CC3C(Cl)(C(=N)O4)C2(C#N)C#N)c1 DelComponent,Remove a amide from the molecule CC([NH3+])CC(=O)NC1COc2c1ccc(Cl)c2Cl.,CC([NH3+])C1COc2c1ccc(Cl)c2Cl LogP,Modify the molecule COc1cccc2c1OCCCN(C(=O)c1cnc(-c3cccnc3)nc1)C2 to have a lower LogP value.,COc1cccc2c1OCCCN(C(=O)c1cnc(-c3cccnc3)nc1O)C2 MR,Optimize the molecule C=C(C[NH2+]C(C)(C)C)CN1C(=O)C(C)(C)S1(=O)=O to have a higher MR value.,C=C(C[NH2+]C(C)(C)C)CN1C(=O)C(C)(CCC=O)S1(=O)=O @@ -15312,7 +15312,7 @@ AtomNum,"The molecule has 24 carbon atoms, 4 oxygen atoms, 2 nitrogen atoms, and BondNum,"The molecule consists of 17 single bonds, 1 double bond, 2 rotatable bonds, and 6 aromatic bonds.",O=C(C1CC(O)C[NH2+]1)N1CCOC(c2ccc(F)c(Cl)c2)C1 FunctionalGroup,"The molecule contains 4 benzene ring groups, 2 amide groups, 2 halo groups, and 1 sulfone group.",Cc1ccc(CN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)cc1 AddComponent,Add a hydroxyl to the molecule C=CCCC[NH2+]CC(C)CCO.,C=CCC(O)C[NH2+]CC(C)CCO -SubComponent,Modify the molecule halo by substituting a C=CCCOc1cccc(S(=O)(=O)Cl)c1 with a thiol.,C=CCCOc1cccc(S(=O)(=O)S)c1 +SubComponent,Modify the molecule C=CCCOc1cccc(S(=O)(=O)Cl)c1 by substituting a halo with a thiol.,C=CCCOc1cccc(S(=O)(=O)S)c1 DelComponent,Please remove a amine from the molecule CC(C)CCNC(=O)C(C)Nc1ccccc1Cl.,CC(C)CCNC(=O)C(C)c1ccccc1Cl LogP,Optimize the molecule Cc1cccc(CC2(O)CC[NH+](Cc3nc(C4CCCC4)no3)CC2)c1 to have a lower LogP value.,Cc1cccc(CC2(O)CC[NH+](Cc3nc(C4CCCC4)no3)C(O)C2)c1 MR,Modify the molecule CCN(CC1CCC[NH+](CCc2cccc(F)c2)C1)C(=O)c1ccc[nH]1 to have a higher MR value.,CCN(CC1CCC[NH+](CCc2cccc(NO)c2)C1)C(=O)c1ccc[nH]1 @@ -15321,7 +15321,7 @@ AtomNum,"There is a molecule composed of 37 carbon atoms, 1 oxygen atom, and 2 n BondNum,"There is a molecule composed of 11 single bonds, 2 double bonds, 4 rotatable bonds, and 26 aromatic bonds.",CCn1c2ccccc2c2cc(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)ccc21 FunctionalGroup,"Please generate a molecule consisting 1 hydroxyl group, 1 thioether group, 1 nitrile group, and 1 sulfide group.",Cc1nc(SC(C)C(O)=C(C#N)c2nc3ccccc3[nH]2)oc1C AddComponent,Please add a thiol to the molecule C[NH+]=C(NCCN(C)C(=O)OC(C)(C)C)NCc1coc(-c2ccc(C)cc2)n1.,C[NH+]=C(NCc1coc(-c2ccc(C)cc2)n1)NCC(S)N(C)C(=O)OC(C)(C)C -SubComponent,Modify the molecule hydroxyl by substituting a Cn1nnc(CCC(O)C2CC2)n1 with a aldehyde.,CC(=O)C(CCc1nnn(C)n1)C1CC1 +SubComponent,Modify the molecule Cn1nnc(CCC(O)C2CC2)n1 by substituting a hydroxyl with a aldehyde.,CC(=O)C(CCc1nnn(C)n1)C1CC1 DelComponent,Please remove a amide from the molecule Cc1ccccc1CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1.,Cc1ccccc1C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1 LogP,Please optimize the molecule CN(C)C(C#N)c1cccc(F)c1 to have a lower LogP value.,CN(C)C(F)C#N MR,Optimize the molecule Cc1cc(-c2cc(-c3cc(C)c(C(=O)[O-])c(C)c3)cc(-c3cc(C)c(C(O)O)c(C)c3)c2)cc(C)c1C(=O)[O-] to have a higher MR value.,Cc1cc(-c2cc(-c3cc(C)c(C(=O)[O-])c(C)c3)cc(-c3cc(C)c(C(O)O)c(C)c3O)c2)cc(C)c1C(=O)[O-] @@ -15340,7 +15340,7 @@ BondNum,"The molecule has 20 single bonds, 2 double bonds, and 2 rotatable bonds FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 halo group.",COc1cccc(C[NH+]2CCc3[nH]c(C(C)C)nc(=O)c3C2)c1F AddComponent,Please add a hydroxyl to the molecule O=C(N=c1ccccn1[O-])Nc1cccc(F)c1.,O=C(N=c1ccccn1[O-])Nc1cc(F)ccc1O SubComponent,Please substitute a halo in the molecule COc1ccc(-c2nc(C(=O)Nc3ccc(OC)c(OC(F)F)c3)cs2)cc1 with a hydroxyl.,COc1ccc(-c2nc(C(=O)Nc3ccc(OC)c(OC(O)F)c3)cs2)cc1 -DelComponent,Please remove a CC(C)(CO)c1cc(I)cc(I)c1O from the molecule hydroxyl.,CC(C)(C)c1cc(I)cc(I)c1O +DelComponent,Please remove a hydroxyl from the molecule CC(C)(CO)c1cc(I)cc(I)c1O.,CC(C)(C)c1cc(I)cc(I)c1O LogP,Optimize the molecule COc1ccccc1-c1cnc(N)cc1Cl to have a higher LogP value.,COc1ccccc1-c1c(Cl)cc(N)nc1-c1ccccc1 MR,Modify the molecule CCCCOc1cccc(C2=C(O)C(=O)N(c3cc(Cl)ccc3OC)C2c2ccc(OCC)c(OCC)c2)c1 to decrease its MR value.,CCCCOC1=C(O)C(=O)N(c2cc(Cl)ccc2OC)C1c1ccc(OCC)c(OCC)c1 QED,Please optimize the molecule Cc1ccc2c(c1)n(Cc1cccc(F)c1)c(=O)c1nc(C(=O)Nc3cccc(Cl)c3)nn12 to have a lower QED value.,Cc1ccc2c(c1)n(Cc1cccc(S)c1)c(=O)c1nc(C(=O)Nc3cccc(Cl)c3)nn12 @@ -15349,7 +15349,7 @@ BondNum,"The molecule contains 13 single bonds, 1 double bond, 8 rotatable bonds FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 hydroxyl group, 1 amide group, 2 amine groups, and 2 halo groups.",CCC(CC(N)=[NH+]O)NC(=O)c1cc(Br)ccc1F AddComponent,Add a thiol to the molecule COc1ccc(OCC(=O)NC2CCCCCC2)c(C(C)(C)C)c1.,COc1cc(S)c(OCC(=O)NC2CCCCCC2)c(C(C)(C)C)c1 SubComponent,Please substitute a halo in the molecule C[NH2+]CCN(C)C(=O)Cc1cc(F)c(OC)c(S(N)(=O)=O)c1 with a nitrile.,C[NH2+]CCN(C)C(=O)Cc1cc(C#N)c(OC)c(S(N)(=O)=O)c1 -DelComponent,Modify the molecule hydroxyl by removing a OCC1(CC2CC2)CCCN(c2nccc(C(F)(F)F)n2)C1.,CC1(CC2CC2)CCCN(c2nccc(C(F)(F)F)n2)C1 +DelComponent,Modify the molecule OCC1(CC2CC2)CCCN(c2nccc(C(F)(F)F)n2)C1 by removing a hydroxyl.,CC1(CC2CC2)CCCN(c2nccc(C(F)(F)F)n2)C1 LogP,Please modify the molecule Cc1n[nH]c(C)c1CC(C)C(=O)N(C)CC1CCCC1O to increase its LogP value.,Cc1n[nH]c(C)c1CC(C)C(=O)N(C)CC1CCCC1 MR,Optimize the molecule O=C([O-])C1CC(NC(=O)C2CNNC2c2ccc(F)cc2)C1 to have a higher MR value.,O=C([O-])C1CC(NC(=O)C2CNNC2c2ccccc2)C1 QED,Modify the molecule CCNc1nc(Nc2cccc(Cl)c2C)c2cn[nH]c2n1 to decrease its QED value.,CC(=O)c1cccc(Nc2nc(NCC)nc3[nH]ncc23)c1C @@ -15357,8 +15357,8 @@ AtomNum,"Please generate a molecule with 10 carbon atoms, 3 oxygen atoms, and 6 BondNum,"The molecule contains 20 single bonds, 3 double bonds, 5 rotatable bonds, and 6 aromatic bonds.",COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCC2CCCCC2C1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amine group, and 1 halo group.",Cc1ccc(Cl)cc1OCCCn1cc(N)ccc1=O AddComponent,Add a aldehyde to the molecule Fc1ccc(-c2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1.,O=CCc1cccc2nc(-c3ccc(F)cc3)nc(Nc3ccc4c(c3)OCO4)c12 -SubComponent,Please substitute a Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCC(C)CC2)cc1 in the molecule halo with a thiol.,Cc1cc(S)ccc1OCC(=O)Nc1ccc(N2CCC(C)CC2)cc1 -DelComponent,Modify the molecule halo by removing a NOC(=O)c1ccc(C(=O)CI)cc1.,CC(=O)c1ccc(C(=O)ON)cc1 +SubComponent,Please substitute a halo in the molecule Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCC(C)CC2)cc1 with a thiol.,Cc1cc(S)ccc1OCC(=O)Nc1ccc(N2CCC(C)CC2)cc1 +DelComponent,Modify the molecule NOC(=O)c1ccc(C(=O)CI)cc1 by removing a halo.,CC(=O)c1ccc(C(=O)ON)cc1 LogP,Modify the molecule CCN(CC)c1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2CCOC)cc1 to decrease its LogP value.,CCN(CC)c1ccc(C2C(C(=O)C(C)(C)CO)=C(O)C(=O)N2CCOC)cc1 MR,Modify the molecule COCCC(Cc1cccc(Br)c1)C(=O)N1CCC([NH3+])CC1 to decrease its MR value.,COCCC(Cc1cccc(C(=O)[OH])c1)C(=O)N1CCC([NH3+])CC1 QED,Modify the molecule O=C([O-])C1CCCN(C(=O)NCc2cccc(-c3ccccn3)c2)C1 to decrease its QED value.,O=C([O-])C1CCCN(C(=O)NCc2ccccn2)C1 @@ -15366,7 +15366,7 @@ AtomNum,"There is a molecule consisting of 13 carbon atoms, 1 oxygen atom, 3 nit BondNum,"Please generate a molecule composed of 17 single bonds, 2 double bonds, 3 rotatable bonds, and 5 aromatic bonds.",NC(NC1CCCCC1)=[NH+]CC(=O)N1CCc2sccc2C1 FunctionalGroup,"The molecule contains 3 benzene ring groups, 1 amide group, 1 amine group, 2 halo groups, and 1 sulfone group.",O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccc(CN2CCc3ccccc32)cc1 AddComponent,Please add a hydroxyl to the molecule CCC(C)(C)c1cc(CCCCCCO)cc(Cc2cc(CCCCCCO)cc(C(C)(C)CC)c2O)c1O.,CCC(C)(C)c1cc(CCCCCCO)cc(Cc2cc(CCCCCCO)cc(C(C)(C)CCO)c2O)c1O -SubComponent,Please substitute a Cc1oc(C(=O)[O-])cc1C[NH2+]CC(O)CO in the molecule hydroxyl with a nitrile.,Cc1oc(C(=O)[O-])cc1C[NH2+]CC(C#N)CO +SubComponent,Please substitute a hydroxyl in the molecule Cc1oc(C(=O)[O-])cc1C[NH2+]CC(O)CO with a nitrile.,Cc1oc(C(=O)[O-])cc1C[NH2+]CC(C#N)CO DelComponent,Remove a benzene ring from the molecule Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3c4ccccc4N(CC(=O)[O-])C(=O)CC3C)cc2)cc1.,Cc1ccc(C(=O)Nc2ccc(C(=O)N3c4ccccc4N(CC(=O)[O-])C(=O)CC3C)cc2)cc1 LogP,Optimize the molecule Cc1ccc(N2CC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2=O)cc1 to have a lower LogP value.,Cc1ccc(N2CC(C(=O)NCC(F)(F)F)CC2=O)cc1 MR,Please modify the molecule CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12)c1cccc(OC)c1 to increase its MR value.,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)C(O)SC12)c1cccc(OC)c1 @@ -15375,8 +15375,8 @@ AtomNum,"There is a molecule composed of 19 carbon atoms, 6 oxygen atoms, 10 nit BondNum,"Please generate a molecule with 22 single bonds, 3 double bonds, 3 rotatable bonds, and 5 aromatic bonds.",CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)Nc1cc(C(C)(C)C)[nH]n1)C2=O FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 3 amide groups, and 1 sulfone group.",CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3cc(C)cc(C)c3)C2)cc1 AddComponent,Please add a amine to the molecule Cc1c(CCl)sc2c(C#N)cccc12.,Cc1c(C(N)Cl)sc2c(C#N)cccc12 -SubComponent,Please substitute a CC(Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1nc(C(C)(C)C)no1 in the molecule halo with a thiol.,CC(Nc1ccc(NC(=O)c2ccc(S)cc2)cc1)c1nc(C(C)(C)C)no1 -DelComponent,Modify the molecule benzene ring by removing a CCOc1ccccc1OCC[NH2+]Cc1ccccc1C.,CC[NH2+]CCOc1ccccc1OCC +SubComponent,Please substitute a halo in the molecule CC(Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1nc(C(C)(C)C)no1 with a thiol.,CC(Nc1ccc(NC(=O)c2ccc(S)cc2)cc1)c1nc(C(C)(C)C)no1 +DelComponent,Modify the molecule CCOc1ccccc1OCC[NH2+]Cc1ccccc1C by removing a benzene ring.,CC[NH2+]CCOc1ccccc1OCC LogP,Modify the molecule CCN(CC)C(=O)Nc1cccc(OCCCC#N)c1 to decrease its LogP value.,CCN(CC)C(=O)NOCCCC#N MR,Please modify the molecule O=C(CCCCCNc1c2c([nH+]c3ccccc13)CCCC2)Nc1ccc(-c2nc3ccccc3s2)cc1 to decrease its MR value.,O=C(CCCCCc1c2c([nH+]c3ccccc13)CCCC2)Nc1ccc(-c2nc3ccccc3s2)cc1 QED,Please optimize the molecule COc1ccccc1N1CCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1 to have a higher QED value.,COc1ccccc1N1CCN(C(=O)c2c(-c3c(O)cccc3Cl)noc2C)CC1 @@ -15384,8 +15384,8 @@ AtomNum,"The molecule contains 28 carbon atoms, 4 oxygen atoms, and 1 nitrogen a BondNum,"There is a molecule composed of 7 single bonds, 1 double bond, 4 rotatable bonds, and 12 aromatic bonds.",CCCc1cc(=O)nc(Sc2ncc(N)cc2Cl)[nH]1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 ketone group, 1 thioether group, and 2 sulfide groups.",O=C1CCCC1Sc1ncnc2sc(-c3ccccc3)cc12 AddComponent,Add a amine to the molecule COCCOc1ccc(NC(=O)C2COCC[NH2+]2)cn1.,COCCOc1ccc(NC(=O)C2COCC[NH2+]2)c(N)n1 -SubComponent,Modify the molecule halo by substituting a CCC(Oc1cccc(Cl)c1)C(=O)NCc1ccc(N2CCOCC2)cc1 with a thiol.,CCC(Oc1cccc(S)c1)C(=O)NCc1ccc(N2CCOCC2)cc1 -DelComponent,Modify the molecule benzene ring by removing a Fc1cc(CC2CCC[NH2+]2)ccc1OCC1CC1.,FC(OCC1CC1)C1CCC[NH2+]1 +SubComponent,Modify the molecule CCC(Oc1cccc(Cl)c1)C(=O)NCc1ccc(N2CCOCC2)cc1 by substituting a halo with a thiol.,CCC(Oc1cccc(S)c1)C(=O)NCc1ccc(N2CCOCC2)cc1 +DelComponent,Modify the molecule Fc1cc(CC2CCC[NH2+]2)ccc1OCC1CC1 by removing a benzene ring.,FC(OCC1CC1)C1CCC[NH2+]1 LogP,Please optimize the molecule CC(CCS(C)=O)[NH2+]Cc1cc(C(=O)[O-])cs1 to have a lower LogP value.,CC(CCS(C)=O)[NH2+]C(C(=O)O)c1cc(C(=O)[O-])cs1 MR,Optimize the molecule Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccncc2)cc1 to have a higher MR value.,Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(N(C)C)cc3O)C2c2ccncc2)cc1 QED,Optimize the molecule CC1(C)Cc2c(OC(F)F)cccc2C(c2cnn3cccc3c2)=N1 to have a higher QED value.,CC1(C)Cc2c(OCF)cccc2C(c2cnn3cccc3c2)=N1 @@ -15402,7 +15402,7 @@ AtomNum,"The molecule is composed of 14 carbon atoms, 2 oxygen atoms, and 2 nitr BondNum,"Please generate a molecule consisting 17 single bonds, 9 rotatable bonds, and 18 aromatic bonds.",COC(c1ccccc1)C(C)[NH+](C)CC1[CH][CH][CH]C1P(c1ccccc1)c1ccccc1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 hydroxyl group, 1 halo group, and 1 sulfone group.",C=CC1CN(S(=O)(=O)C(C)(C)C)CC1C(O)c1ccc(Cl)cc1 AddComponent,Please add a benzene ring to the molecule O=[N+]([O-])c1ccc(NC2C3C[NH2+]CC32)cn1.,O=[N+]([O-])c1ncc(NC2C3C[NH2+]CC32)cc1-c1ccccc1 -SubComponent,Modify the molecule hydroxyl by substituting a O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccs2)N1Cc1cccnc1 with a aldehyde.,CC(=O)c1ccccc1-c1n[nH]c2c1C(c1cccs1)N(Cc1cccnc1)C2=O +SubComponent,Modify the molecule O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccs2)N1Cc1cccnc1 by substituting a hydroxyl with a aldehyde.,CC(=O)c1ccccc1-c1n[nH]c2c1C(c1cccs1)N(Cc1cccnc1)C2=O DelComponent,Please remove a amide from the molecule CCCCCS(=O)(=O)CC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.,CCCCCS(=O)(=O)C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1 LogP,Please optimize the molecule CC1CCN(C(=O)C2CC=CC2)CC1C[NH3+] to have a lower LogP value.,CC1C(C[NH3+])CN(C(=O)C2CC=CC2)CC1CC=O MR,Please modify the molecule O=C([O-])COc1nn(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc12 to decrease its MR value.,O=C([O-])COc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12 @@ -15412,7 +15412,7 @@ BondNum,"The molecule has 8 single bonds, 4 double bonds, 2 triple bonds, and 4 FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, and 3 halo groups.",COc1cc2c(cc1OC)C(c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccc(C)cc1)CC2 AddComponent,Please add a aldehyde to the molecule COc1cccnc1-c1cc(C[NH2+]C2CC2)ccc1C.,COc1cccnc1-c1cc(C[NH2+]C2(CC=O)CC2)ccc1C SubComponent,Please substitute a halo in the molecule N#CCc1cc(-c2ccc(Cl)c(Cl)c2)cnc1-c1ccc(Cl)c(Cl)c1 with a nitro.,N#CCc1cc(-c2ccc(NO)c(Cl)c2)cnc1-c1ccc(Cl)c(Cl)c1 -DelComponent,Remove a CCC(C)(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-] from the molecule halo.,CCC(C)(C)NC(=O)c1ccccc1[N+](=O)[O-] +DelComponent,Remove a halo from the molecule CCC(C)(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].,CCC(C)(C)NC(=O)c1ccccc1[N+](=O)[O-] LogP,Optimize the molecule CC(C)(C)OC(=O)C([NH3+])Cc1ccc(Cl)c(Cl)c1 to have a lower LogP value.,CC(=O)c1ccc(CC([NH3+])C(=O)OC(C)(C)C)cc1Cl MR,Optimize the molecule CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)c1nn(CC2CCCCC2)c(=O)o1 to have a lower MR value.,CC(C)CC(CC(C)C)(NC(=O)OCc1ccccc1)C(=O)c1nn(CC2CCCCC2)c(=O)o1 QED,Modify the molecule CCc1ccc(C(NN)c2ccc(Cl)c(Cl)c2)cc1 to decrease its QED value.,CCc1ccc(C(NN)c2ccc(C(=O)[OH])c(Cl)c2)cc1 @@ -15447,7 +15447,7 @@ AtomNum,"There is a molecule with 18 carbon atoms, 4 oxygen atoms, and 2 nitroge BondNum,"There is a molecule with 18 single bonds, 1 double bond, 2 rotatable bonds, and 11 aromatic bonds.",Cc1cc(C)c2c(c1)CN(C(=O)NC1CCOC(c3nccn3C)C1)CC2 FunctionalGroup,"There is a molecule with 1 hydroxyl group, and 1 sulfide group.",Cc1nc(CC2(O)CCc3ccccc3C2)sc1C AddComponent,Modify the molecule CCCOc1ccc(C2=C(O)C(=O)N(c3cccc(C(=O)OC)c3)C2c2ccc(O)c(OC)c2)cc1OC by adding a benzene ring.,CCCOc1ccc(C2=C(O)C(=O)N(c3cc(C(=O)OC)cc(-c4ccccc4)c3)C2c2ccc(O)c(OC)c2)cc1OC -SubComponent,Please substitute a CC(C)C1CCC(Cl)C(Cc2cc(Br)ccc2F)C1 in the molecule halo with a nitro.,CC(C)C1CCC(NO)C(Cc2cc(Br)ccc2F)C1 +SubComponent,Please substitute a halo in the molecule CC(C)C1CCC(Cl)C(Cc2cc(Br)ccc2F)C1 with a nitro.,CC(C)C1CCC(NO)C(Cc2cc(Br)ccc2F)C1 DelComponent,Modify the molecule COc1cc(C(O)C(CO)OS(C)(C)C)ccc1O by removing a benzene ring.,COOC(O)C(CO)OS(C)(C)C LogP,Please modify the molecule CC(=O)C1=NN2c3cc(Cl)ccc3OCC2C1c1ccccc1 to decrease its LogP value.,CC(=O)C1=NN2c3ccccc3OCC2C1c1ccccc1 MR,Modify the molecule C#CCOCCCCOP(=O)(OCCC#N)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO to have a higher MR value.,C#CCOCCCC(N)OP(=O)(OCCC#N)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO @@ -15456,7 +15456,7 @@ AtomNum,"Please generate a molecule composed of 26 carbon atoms, 4 oxygen atoms, BondNum,"Please generate a molecule with 8 single bonds, 1 double bond, 3 rotatable bonds, and 12 aromatic bonds.",CC(C)(C)c1ncccc1C(=O)NCc1ccccc1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 2 amine groups, and 3 halo groups.",NC(=[NH2+])c1ccc2cc(COc3ccc4c(c3)CC(NC(=O)NCc3cccc(C(F)(F)F)c3)CC4)ccc2c1 AddComponent,Add a carboxyl to the molecule CCOc1ccc(C([NH2+]C)C(OCC)OCC)cc1.,CCOc1ccc(C([NH2+]CC(=O)O)C(OCC)OCC)cc1 -SubComponent,Substitute a O=C(NCCc1ccc(Cl)cc1)N(S)c1noc2ccccc12 in the molecule halo with a hydroxyl.,O=C(NCCc1ccc(O)cc1)N(S)c1noc2ccccc12 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,O=C(NCCc1ccc(O)cc1)N(S)c1noc2ccccc12 DelComponent,Remove a amine from the molecule CCCC1(C)CCCN(c2ccc(S(=O)(=O)NC)cn2)C1.,CCCC1(C)CCCN(c2ccc(S(C)(=O)=O)cn2)C1 LogP,Please optimize the molecule N#CCC1(n2cc(-c3[nH]cnc4nccc3-4)cn2)CC([NH+]2CCC(Nc3cc(C[NH+]4CC(O)C4)cc(C(F)(F)F)n3)CC2)C1 to have a lower LogP value.,ONCC1(n2cc(-c3[nH]cnc4nccc3-4)cn2)CC([NH+]2CCC(Nc3cc(C[NH+]4CC(O)C4)cc(C(F)(F)F)n3)CC2)C1 MR,Please modify the molecule CCC1CC[NH+](CCC(C)(C#N)NC)CC1 to decrease its MR value.,CCC1CC[NH+](CCC(C)NC)CC1 @@ -15474,8 +15474,8 @@ AtomNum,"The molecule consists of 25 carbon atoms, 4 oxygen atoms, 2 nitrogen at BondNum,"The molecule has 13 single bonds, 2 double bonds, 8 rotatable bonds, and 17 aromatic bonds.",CCc1cccc(C)c1Nc1nnc(SCC(=O)Nc2cccc(NC(C)=O)c2)s1 FunctionalGroup,"There is a molecule composed of 1 amide group, and 1 sulfide group.",[NH3+]CCC1CCCN1C(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1 AddComponent,Add a benzene ring to the molecule CC(C)[NH+]1CC(=O)NCCCCCOc2ccc(CCC(=O)N3CCN(S(C)(=O)=O)CC3)cc2C1.,CC(C)[NH+]1CC(=O)NCCCCCOc2c(cc(CCC(=O)N3CCN(S(C)(=O)=O)CC3)cc2-c2ccccc2)C1 -SubComponent,Please substitute a CC(O)(CNS(=O)(=O)CC1(C#N)CCCC1)C1CCCCC1 in the molecule hydroxyl with a aldehyde.,CC(=O)C(C)(CNS(=O)(=O)CC1(C#N)CCCC1)C1CCCCC1 -DelComponent,Modify the molecule hydroxyl by removing a Cc1nc(OCCC(C)(C)C)ncc1CO.,Cc1cnc(OCCC(C)(C)C)nc1C +SubComponent,Please substitute a hydroxyl in the molecule CC(O)(CNS(=O)(=O)CC1(C#N)CCCC1)C1CCCCC1 with a aldehyde.,CC(=O)C(C)(CNS(=O)(=O)CC1(C#N)CCCC1)C1CCCCC1 +DelComponent,Modify the molecule Cc1nc(OCCC(C)(C)C)ncc1CO by removing a hydroxyl.,Cc1cnc(OCCC(C)(C)C)nc1C LogP,Modify the molecule c1ccc(-c2nc3ccccn3c2P(c2ccccc2)c2ccccc2)cc1 to increase its LogP value.,c1ccc(-c2ccccc2-c2nc3ccccn3c2P(c2ccccc2)c2ccccc2)cc1 MR,Optimize the molecule CCc1cccc(CC)c1Nc1nc2c(C)cccc2s1 to have a lower MR value.,CCc1cccc(CC)c1-c1nc2c(C)cccc2s1 QED,Please modify the molecule CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3SC3CCCC3)CC2)cc1 to increase its QED value.,CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3SC3CCCC3)CC2O)cc1 @@ -15492,8 +15492,8 @@ AtomNum,"The molecule consists of 18 carbon atoms, 3 oxygen atoms, 1 nitrogen at BondNum,"There is a molecule with 7 single bonds, 1 double bond, 2 rotatable bonds, and 12 aromatic bonds.",Nc1cnc(NC(=O)c2cc(Br)ccc2Cl)c(Br)c1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amide group, 1 halo group, 1 thioether group, 1 nitrile group, and 1 sulfide group.",CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1cc(C(=O)[O-])ccc1Cl AddComponent,Modify the molecule O=C(Nc1cc2c3ccccc3ccc2c2ccccc12)C(F)(F)F by adding a amine.,Nc1cccc2c(NC(=O)C(F)(F)F)cc3c4ccccc4ccc3c12 -SubComponent,Please substitute a COC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1Br in the molecule halo with a carboxyl.,COC(=O)c1ccccc1NC(=O)COc1ccc(C(=O)[OH])cc1Br -DelComponent,Modify the molecule benzene ring by removing a COc1cccc(Oc2ncc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)cn2)c1.,COc1cccc(Oc2ncc(C(=O)Nc3ccc(C(C)C)cc3)cn2)c1 +SubComponent,Please substitute a halo in the molecule COC(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1Br with a carboxyl.,COC(=O)c1ccccc1NC(=O)COc1ccc(C(=O)[OH])cc1Br +DelComponent,Modify the molecule COc1cccc(Oc2ncc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)cn2)c1 by removing a benzene ring.,COc1cccc(Oc2ncc(C(=O)Nc3ccc(C(C)C)cc3)cn2)c1 LogP,Modify the molecule CCC[NH2+]Cc1c(F)cccc1Oc1cc(F)cc(F)c1 to decrease its LogP value.,OCCC[NH2+]Cc1c(F)cccc1Oc1cc(F)cc(F)c1 MR,Please modify the molecule Fc1cc2c(cc1Br)NCC2 to increase its MR value.,Oc1cc2c(cc1Br)NCC2 QED,Modify the molecule CCOc1ccc(C(=O)N2Cc3cnc(CC(C)C)nc3C2)o1 to have a higher QED value.,CCOc1ccc(C(=O)N2Cc3cnc(C(O)C(C)C)nc3C2)o1 @@ -15511,7 +15511,7 @@ BondNum,"The molecule has 14 single bonds, 3 double bonds, 1 rotatable bond, and FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 amide group, and 1 halo group.",CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccncc3)c(-c3ccc(F)cc3)o2)OC1 AddComponent,Add a benzene ring to the molecule COc1cccc2c1C(=O)CCC2OC.,COc1cccc2c1C(=O)C(c1ccccc1)CC2OC SubComponent,Substitute a hydroxyl in the molecule CC(O)=CC(=O)OCC(C)C with a carboxyl.,CC(=CC(=O)OCC(C)C)C(=O)[OH] -DelComponent,Please remove a O=C(OCC1C2CCC1C[NH+](Cc1ccccc1)C2)N(Cc1ccc(O)cc1)c1cccc(F)c1 from the molecule hydroxyl.,O=C(OCC1C2CCC1C[NH+](Cc1ccccc1)C2)N(Cc1ccccc1)c1cccc(F)c1 +DelComponent,Please remove a hydroxyl from the molecule O=C(OCC1C2CCC1C[NH+](Cc1ccccc1)C2)N(Cc1ccc(O)cc1)c1cccc(F)c1.,O=C(OCC1C2CCC1C[NH+](Cc1ccccc1)C2)N(Cc1ccccc1)c1cccc(F)c1 LogP,Modify the molecule Nc1nc(=O)c2ncc(Br)cc2[nH]1 to decrease its LogP value.,Nc1nc(=O)c2ncc(S)cc2[nH]1 MR,Please modify the molecule CC(O)C1CC[NH+](Cc2c(N)cccc2F)CC1 to increase its MR value.,CC(O)C1CC[NH+](Cc2c(N)cccc2C(=O)[OH])CC1 QED,Please optimize the molecule CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C to have a lower QED value.,CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C#N)COP(=O)([O-])OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C @@ -15520,7 +15520,7 @@ BondNum,"Please generate a molecule composed of 8 single bonds, 2 double bonds, FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 ester group, and 1 amine group.",COC(=O)c1cccc(Oc2ccc(NC3N([NH3+])C(=O)N(C)C(=O)N3CC3C=CC(C)=CC3)cc2)c1 AddComponent,Please add a benzene ring to the molecule C=C(c1ccccc1)c1[nH]c(-c2ccc(O)cc2)cn2c(=O)c(Cc3ccc(O)cc3)nc1-2.,C=C(c1ccccc1)c1[nH]c(-c2ccc(O)cc2)cn2c(=O)c(Cc3ccc(O)c(-c4ccccc4)c3)nc1-2 SubComponent,Substitute a halo in the molecule CC(c1cccc(Cl)c1)N(C)C1(C[NH3+])CN2CCC1CC2 with a thiol.,CC(c1cccc(S)c1)N(C)C1(C[NH3+])CN2CCC1CC2 -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(C)cc1CC(O)C[NH2+]CC(C)C.,COCCC(O)C[NH2+]CC(C)C +DelComponent,Modify the molecule COc1ccc(C)cc1CC(O)C[NH2+]CC(C)C by removing a benzene ring.,COCCC(O)C[NH2+]CC(C)C LogP,Modify the molecule CC1CCCC(C)N1C(=O)C1CCCCS1(=O)=O to increase its LogP value.,CC1CCCC2(C)C1CCCS2(=O)=O MR,Optimize the molecule CCOC(=O)C=Cc1cc(C(=O)CCC(=O)Nc2nc(-c3ccccc3)c(Cc3ccccc3)s2)ccc1OCC to have a higher MR value.,CCOC(=O)C=Cc1cc(C(=O)CCC(=O)Nc2nc(-c3cccc(O)c3)c(Cc3ccccc3)s2)ccc1OCC QED,Modify the molecule Cc1nn(CC#N)c2c1C[NH+](C)CC2 to have a higher QED value.,Cc1nn(CC#N)c2c1C[NH+](Cc1ccccc1)CC2 @@ -15529,7 +15529,7 @@ BondNum,"Please generate a molecule with 11 single bonds, 2 double bonds, 5 rota FunctionalGroup,The molecule has and 2 amine groups.,Cc1cc(NC(C)C2CCOC2)nc(N)n1 AddComponent,Please add a benzene ring to the molecule CCC(C)(C)C[NH2+]C(C)c1cncc(F)c1.,CC([NH2+]CC(C)(C)C(C)c1ccccc1)c1cncc(F)c1 SubComponent,Modify the molecule CCC(Nc1ccc(C#N)cc1C(F)(F)F)C(C)C by substituting a halo with a nitro.,CCC(Nc1ccc(C#N)cc1C(F)(F)NO)C(C)C -DelComponent,Modify the molecule amide by removing a CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2Cl)c1.,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccccc2Cl)c1 +DelComponent,Modify the molecule CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2Cl)c1 by removing a amide.,CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccccc2Cl)c1 LogP,Modify the molecule Nc1cc(S(=O)(=O)Cl)cc(OC(F)(F)F)c1Cl to decrease its LogP value.,Nc1cc(S(=O)(=O)NO)cc(OC(F)(F)F)c1Cl MR,Please modify the molecule O=C1CC(c2noc(-c3ccncc3)n2)CN1Cc1ccc2c(c1)OCO2 to increase its MR value.,O=C1CC(c2noc(-c3ccnc(O)c3)n2)CN1Cc1ccc2c(c1)OCO2 QED,Please optimize the molecule NC(CCNC(=O)c1ccc(Br)cc1Cl)=[NH+]O to have a lower QED value.,N#Cc1ccc(C(=O)NCCC(N)=[NH+]O)c(Cl)c1 @@ -15546,7 +15546,7 @@ AtomNum,"The molecule is composed of 11 carbon atoms, 1 oxygen atom, 1 nitrogen BondNum,"The molecule is composed of 17 single bonds, 1 double bond, and 4 rotatable bonds.",CC(C[NH2+]C1CC1)N1CC=C(C(C)(C)C)CC1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 hydroxyl group, and 2 halo groups.",CC(C)(C)C1CCC(C(O)c2cc(F)ccc2F)CC1 AddComponent,Modify the molecule CCc1cc2c(NN=Cc3ccc(N(C)C)cc3)ncnc2s1 by adding a carboxyl.,CN(C)c1ccc(C=NNc2ncnc3sc(CCC(=O)O)cc23)cc1 -SubComponent,Modify the molecule halo by substituting a O=C(CCCc1nc(=O)c2ccccc2[nH]1)OCc1ccc(OC(F)(F)F)cc1 with a hydroxyl.,O=C(CCCc1nc(=O)c2ccccc2[nH]1)OCc1ccc(OC(O)(F)F)cc1 +SubComponent,Modify the molecule O=C(CCCc1nc(=O)c2ccccc2[nH]1)OCc1ccc(OC(F)(F)F)cc1 by substituting a halo with a hydroxyl.,O=C(CCCc1nc(=O)c2ccccc2[nH]1)OCc1ccc(OC(O)(F)F)cc1 DelComponent,Remove a amine from the molecule COc1cccc(N)c1C(=O)NCCC1CCCCO1.,COc1ccccc1C(=O)NCCC1CCCCO1 LogP,Please optimize the molecule COc1cccc(C=C2Oc3cc(OCC(=O)OC(C)(C)C)cc(C)c3C2=O)c1OC to have a lower LogP value.,COc1cccc(C=C2Oc3cc(OCC(=O)OC(C)(C)CN)cc(C)c3C2=O)c1OC MR,Modify the molecule Cc1c(Cl)cccc1NC(=O)CC([NH2+]CCCOC(C)C)C(=O)[O-] to have a lower MR value.,Cc1ccccc1NC(=O)CC([NH2+]CCCOC(C)C)C(=O)[O-] @@ -15556,7 +15556,7 @@ BondNum,"Please generate a molecule composed of 20 single bonds, 3 double bonds, FunctionalGroup,"The molecule has 1 amide group, and 1 halo group.",NC(=O)c1ncc(Br)cc1N1CCCC(n2cncn2)C1 AddComponent,Please add a benzene ring to the molecule CC1CN(C(=O)NC2CCCN(c3nccn(C)c3=O)C2)CC(C)(C)C1.,CC1CN(C(=O)NC2CCCN(c3nccn(C)c3=O)C2)CC(C)(Cc2ccccc2)C1 SubComponent,Please substitute a halo in the molecule CCCNc1nc(N2CC(=O)NC(=O)C2C)c(Cl)cc1Cl with a nitrile.,CCCNc1nc(N2CC(=O)NC(=O)C2C)c(C#N)cc1Cl -DelComponent,Remove a OC(C[NH2+]Cc1ccccn1)COc1ccc2ccccc2c1 from the molecule hydroxyl.,c1ccc(C[NH2+]CCCOc2ccc3ccccc3c2)nc1 +DelComponent,Remove a hydroxyl from the molecule OC(C[NH2+]Cc1ccccn1)COc1ccc2ccccc2c1.,c1ccc(C[NH2+]CCCOc2ccc3ccccc3c2)nc1 LogP,Please modify the molecule CCC[NH+](CCO)Cc1cccc(-c2nc(CCl)cs2)c1 to decrease its LogP value.,CCC[NH+](CCO)Cc1nc(CCl)cs1 MR,Please modify the molecule CSCC(C)Cn1cncc1C([NH3+])CO to increase its MR value.,CSCC(C)Cn1c(C([NH3+])CO)cnc1O QED,Please optimize the molecule Cc1[nH]c(-c2cccc(Br)c2)cc1C#N to have a lower QED value.,Cc1ccc(-c2cccc(Br)c2)[nH]1 @@ -15565,7 +15565,7 @@ BondNum,"There is a molecule consisting of 8 single bonds, 5 rotatable bonds, an FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 2 ester groups, 1 amide group, 1 thioether group, and 1 sulfide group.",COC(=O)c1cc(NC(=O)Nc2ccc3c(c2)N(Cc2ccc(C)cc2)C(=O)CS3)cc(C(=O)OC)c1 AddComponent,Modify the molecule C[NH+]1CCc2cc(-c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC(F)F)sc2C1 by adding a hydroxyl.,C[NH+]1Cc2sc(-c3ccc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3OC(F)F)cc2CC1O SubComponent,Substitute a halo in the molecule C=C(C=c1c(-c2cc3c(-c4ccccc4F)cccc3[nH]2)n[nH]c1=CC)c1cn[nH]c1 with a thiol.,C=C(C=c1c(-c2cc3c(-c4ccccc4S)cccc3[nH]2)n[nH]c1=CC)c1cn[nH]c1 -DelComponent,Remove a CC([NH3+])C(C)Nc1cc(Cl)cnc1Br from the molecule halo.,CC([NH3+])C(C)Nc1cccnc1Br +DelComponent,Remove a halo from the molecule CC([NH3+])C(C)Nc1cc(Cl)cnc1Br.,CC([NH3+])C(C)Nc1cccnc1Br LogP,Please optimize the molecule COC1CC(C(N)=O)N(C(=O)NC2CCOC3(CCC3)C2)C1 to have a higher LogP value.,COC1CC(C(N)=O)N(C(=O)NC2CC(c3ccccc3)OC3(CCC3)C2)C1 MR,Modify the molecule COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1 to have a higher MR value.,COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C[NH+]1CCN(c2cc(Cl)ccc2C)CC1O QED,Modify the molecule Cc1ccc(C)c(NC(=O)c2cc(Br)cc(N)c2C)c1 to have a lower QED value.,Cc1ccc(C)c(NC(=O)c2cc(C(=O)[OH])cc(N)c2C)c1 @@ -15574,7 +15574,7 @@ BondNum,"There is a molecule consisting of 8 single bonds, 2 double bonds, 6 rot FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 ketone group, and 1 halo group.",CCC1CCC[NH+]1CC(=O)c1ccc(OC)c(Cl)c1 AddComponent,Add a amine to the molecule COc1ccc(NCC(C)=CCCC(C)=CCO)cc1.,COc1ccc(NCC(C)=CC(N)CC(C)=CCO)cc1 SubComponent,Substitute a halo in the molecule O=C([O-])c1cccc([N+](=O)[O-])c1OCCCC(F)(F)F with a nitrile.,N#CC(F)(F)CCCOc1c(C(=O)[O-])cccc1[N+](=O)[O-] -DelComponent,Modify the molecule halo by removing a COc1cc(NC2CCN(c3ccc(C4CNNC4)c(C(F)F)c3)C2=O)ccc1F.,COc1cccc(NC2CCN(c3ccc(C4CNNC4)c(C(F)F)c3)C2=O)c1 +DelComponent,Modify the molecule COc1cc(NC2CCN(c3ccc(C4CNNC4)c(C(F)F)c3)C2=O)ccc1F by removing a halo.,COc1cccc(NC2CCN(c3ccc(C4CNNC4)c(C(F)F)c3)C2=O)c1 LogP,Modify the molecule CCc1ccc(CC(C)=O)c(O)c1 to have a lower LogP value.,CCc1ccc(CC(C)=O)c(C(=O)[OH])c1 MR,Please optimize the molecule Cc1cc(Br)c(O)c(C=Nc2ccc3c(c2)Cc2ccccc2-3)c1 to have a lower MR value.,Cc1cc(Br)cc(C=Nc2ccc3c(c2)Cc2ccccc2-3)c1 QED,Please optimize the molecule COC(=O)CCc1c(-c2ccc(C)cc2F)cc(Cl)nc1Cl to have a higher QED value.,COC(=O)CCc1cnc(Cl)cc1-c1ccc(C)cc1F @@ -15582,8 +15582,8 @@ AtomNum,"Please generate a molecule consisting 17 carbon atoms, and 3 oxygen ato BondNum,"The molecule has 17 single bonds, 1 double bond, 4 rotatable bonds, and 16 aromatic bonds.",CC1=Cc2c(c3ccccnc-3c2N2CC[NH2+]C(CCc3ccc(Cl)cc3)C2)NS1 FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, and 1 amide group.",Cc1cc(C)nc(NC(=O)c2cccc(C[NH+](C)C(C)c3ccncn3)c2)c1 AddComponent,Please add a amine to the molecule CNc1cc(-c2cccnc2)nc(C2CC2)n1.,CNc1cc(-c2cccnc2)nc(C2CC2N)n1 -SubComponent,Modify the molecule halo by substituting a Cc1nc(S(=O)(=O)NCCC2CCOC(C)C2)sc1Br with a nitrile.,Cc1nc(S(=O)(=O)NCCC2CCOC(C)C2)sc1C#N -DelComponent,Please remove a CNC(=O)c1cc(Oc2ccc3nc(Nc4cc(-c5ccccc5)ccc4C)ncc3c2)ccn1 from the molecule amine.,CNC(=O)c1cc(Oc2ccc3nc(-c4cc(-c5ccccc5)ccc4C)ncc3c2)ccn1 +SubComponent,Modify the molecule Cc1nc(S(=O)(=O)NCCC2CCOC(C)C2)sc1Br by substituting a halo with a nitrile.,Cc1nc(S(=O)(=O)NCCC2CCOC(C)C2)sc1C#N +DelComponent,Please remove a amine from the molecule CNC(=O)c1cc(Oc2ccc3nc(Nc4cc(-c5ccccc5)ccc4C)ncc3c2)ccn1.,CNC(=O)c1cc(Oc2ccc3nc(-c4cc(-c5ccccc5)ccc4C)ncc3c2)ccn1 LogP,Please modify the molecule CN(CCO)c1ccc(NC(=O)C=Cc2cccnc2)cc1 to increase its LogP value.,CN(CCC#N)c1ccc(NC(=O)C=Cc2cccnc2)cc1 MR,Modify the molecule CC(C)(CC(=O)CC[N+](C)(C)C)NCl to decrease its MR value.,CC(C)(Cl)CC(=O)CC[N+](C)(C)C QED,Optimize the molecule [NH3+]CC1C[NH+](Cc2ccc(Cl)s2)C1 to have a lower QED value.,[NH3+]CC1C[NH+](Cc2cccs2)C1 @@ -15592,7 +15592,7 @@ BondNum,"The molecule consists of 9 single bonds, 4 rotatable bonds, and 11 arom FunctionalGroup,"The molecule has 1 amide group, and 1 nitrile group.",C[NH+](CCC[NH3+])CC(=O)NCC#N AddComponent,Modify the molecule COC1CC(n2c(CCl)nc3cc(F)c(Br)cc32)C1(C)C by adding a benzene ring.,COC1CC(n2c(CCl)nc3c(-c4ccccc4)c(F)c(Br)cc32)C1(C)C SubComponent,Modify the molecule CCC(CCO)NC(=O)COc1ccc(Cl)cc1 by substituting a hydroxyl with a aldehyde.,CC(=O)CCC(CC)NC(=O)COc1ccc(Cl)cc1 -DelComponent,Remove a COc1cccc(C(=O)Nc2nn[n-]n2)c1O from the molecule hydroxyl.,COc1cccc(C(=O)Nc2nn[n-]n2)c1 +DelComponent,Remove a hydroxyl from the molecule COc1cccc(C(=O)Nc2nn[n-]n2)c1O.,COc1cccc(C(=O)Nc2nn[n-]n2)c1 LogP,Modify the molecule Cc1cc(C)c(S(=O)(=O)NC(C)C(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)c1 to have a lower LogP value.,Cc1cc(C)c(S(=O)(=O)NC(C)C(=O)NOCc2ccccc2)c(C)c1 MR,Modify the molecule Cc1cc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2[nH]1 to increase its MR value.,Cc1cc2cc(Oc3ccc(C(O)(F)F)cn3)ccc2[nH]1 QED,Optimize the molecule Cn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C(=O)OC(C)(C)C)CC1 to have a higher QED value.,Cn1nc(-c2cccc(NO)c2Cl)cc1N1CCN(C(=O)OC(C)(C)C)CC1 @@ -15601,7 +15601,7 @@ BondNum,"Please generate a molecule with 12 single bonds, 3 double bonds, 7 rota FunctionalGroup,"There is a molecule consisting of 1 amide group, 1 thioether group, and 2 sulfide groups.",O=C(CSc1nncs1)N1CCC2(CCOC2)C1 AddComponent,Add a amine to the molecule COC(=O)C(CSCC=C(C)CCC=C(C)CCC=C(C)C)NC(=O)c1ccc(C(=O)c2ccccc2)cc1.,COC(=O)C(CSCC=C(C)CCC=C(C)C(N)CC=C(C)C)NC(=O)c1ccc(C(=O)c2ccccc2)cc1 SubComponent,Substitute a halo in the molecule Cc1nc2cc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)ccc2n1-c1ccccc1 with a nitrile.,Cc1nc2cc(NC(=O)CCS(=O)(=O)c3ccc(C#N)cc3)ccc2n1-c1ccccc1 -DelComponent,Please remove a CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(=O)C1CCC([NH3+])C1 from the molecule amide.,CC1C([NH3+])CCC1C(O)COc1ccc(C(F)(F)F)cc1 +DelComponent,Please remove a amide from the molecule CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(=O)C1CCC([NH3+])C1.,CC1C([NH3+])CCC1C(O)COc1ccc(C(F)(F)F)cc1 LogP,Please modify the molecule Cc1ccc(S(=O)(=O)N(CC[NH+]2CCOCC2)C2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 to decrease its LogP value.,Cc1ccc(S(=O)(=O)N(CC[NH+]2CCOCC2)C2CC(=O)N(c3ccccc3)C2=O)cc1 MR,Modify the molecule Cc1cc2ccc(OC3(C(=O)[O-])CC(O)C([NH3+])C(C(O)C(O)CO)O3)cc2oc1=O to have a higher MR value.,Cc1cc2c(C(=O)O)cc(OC3(C(=O)[O-])CC(O)C([NH3+])C(C(O)C(O)CO)O3)cc2oc1=O QED,Please optimize the molecule CCC(C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 to have a lower QED value.,CCC(C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1cccc(N)c1 @@ -15618,7 +15618,7 @@ AtomNum,"The molecule consists of 27 carbon atoms, 3 oxygen atoms, and 4 nitroge BondNum,"The molecule is composed of 12 single bonds, 7 rotatable bonds, and 10 aromatic bonds.",FC(F)COCc1c(C[NH2+]C2CC2)sc2ccccc12 FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 ester group, 1 amide group, and 1 halo group.",CCCOC(=O)c1cc(NC(=O)c2ccc(OCC)c(Br)c2)ccc1N1CCOCC1 AddComponent,Please add a benzene ring to the molecule COC(CN(CC(=O)OC(C)(C)C)C(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)OC.,COC(CN(CC(=O)OC(C)(C)C)C(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1-c1ccccc1)OC -SubComponent,Substitute a CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)s1 in the molecule halo with a thiol.,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(S)s1 +SubComponent,Substitute a halo in the molecule with a thiol.,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(S)s1 DelComponent,Please remove a benzene ring from the molecule Cc1ccc(C([NH3+])Cc2nccs2)cc1C.,CC(C)([NH3+])Cc1nccs1 LogP,Modify the molecule CCCCCCCOCc1ccc(C(=O)Oc2cc3c4cc(OC(=O)c5ccc(COCCCCCCC)cc5)c(OC(=O)c5ccc(COCCCCCCC)cc5)cc4c4cc(OC(=O)c5ccc(COCCCCCCC)cc5)c(OC(=O)c5ccc(COCCCCCCC)cc5)cc4c3cc2OC(=O)c2ccc(COCCCCCCC)cc2)cc1 to have a lower LogP value.,CCCCCCCOCC(=O)Oc1cc2c(cc1OC(=O)c1ccc(COCCCCCCC)cc1)c1cc(OC(=O)c3ccc(COCCCCCCC)cc3)c(OC(=O)c3ccc(COCCCCCCC)cc3)cc1c1cc(OC(=O)c3ccc(COCCCCCCC)cc3)c(OC(=O)c3ccc(COCCCCCCC)cc3)cc21 MR,Please modify the molecule CC(OC(=O)c1c(F)cccc1F)C(=O)Nc1sccc1C#N to increase its MR value.,CC(OC(=O)c1ccccc1F)C(=O)Nc1sccc1C#N @@ -15627,8 +15627,8 @@ AtomNum,"Please generate a molecule consisting 9 carbon atoms, 1 oxygen atom, an BondNum,"There is a molecule consisting of 6 single bonds, 3 rotatable bonds, and 12 aromatic bonds.",Cc1ccc(NC(C)c2ccccn2)c(F)c1 FunctionalGroup,The molecule is composed of and 3 amide groups.,O=C(CN1C(=O)CC2(CCCC2)C1=O)Nc1ccc2c(c1)OCCCO2 AddComponent,Add a hydroxyl to the molecule CCCOc1ccc(CNC(Nc2ccc(OCC)c(OC)c2)=[NH+]C)cc1OC.,CCCOc1ccc(CNC(Nc2ccc(OCCO)c(OC)c2)=[NH+]C)cc1OC -SubComponent,Modify the molecule halo by substituting a CCNC(NC1COc2ccc(F)cc21)=[NH+]CC with a carboxyl.,CCNC(NC1COc2ccc(C(=O)[OH])cc21)=[NH+]CC -DelComponent,Modify the molecule amine by removing a CCCNC(CCC)CS(=O)(=O)CC1(CC(=O)OC)CC1.,CCCC(CCC)CS(=O)(=O)CC1(CC(=O)OC)CC1 +SubComponent,Modify the molecule CCNC(NC1COc2ccc(F)cc21)=[NH+]CC by substituting a halo with a carboxyl.,CCNC(NC1COc2ccc(C(=O)[OH])cc21)=[NH+]CC +DelComponent,Modify the molecule CCCNC(CCC)CS(=O)(=O)CC1(CC(=O)OC)CC1 by removing a amine.,CCCC(CCC)CS(=O)(=O)CC1(CC(=O)OC)CC1 LogP,Please optimize the molecule Cc1ccc(NC(=O)Cn2cnc(CN3CCn4ncc5ncnc3c54)c2)cc1C to have a lower LogP value.,CCNC(=O)Cn1cnc(CN2CCn3ncc4ncnc2c43)c1 MR,Please modify the molecule Nc1ccc(F)cc1NC1CC1c1ccccc1 to increase its MR value.,Nc1ccccc1NC1CC1c1ccccc1 QED,Please modify the molecule Cc1nnc(Cl)cc1-c1cccc(F)c1 to decrease its QED value.,Cc1nnc(Cl)cc1F @@ -15636,7 +15636,7 @@ AtomNum,"There is a molecule consisting of 12 carbon atoms, 2 oxygen atoms, 1 ni BondNum,"The molecule is composed of 12 single bonds, 2 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",CCC1(CC)CN(C(=O)c2ccnnc2)CCS1=O FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 nitrile group.",CC(C)(CCc1cccc(C#N)c1)N=C=O AddComponent,Please add a hydroxyl to the molecule O=C([O-])CCC1CNC(=O)CN1c1ccccc1Br.,O=C1CN(c2ccccc2Br)C(CC(O)C(=O)[O-])CN1 -SubComponent,Modify the molecule hydroxyl by substituting a CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)[O-] with a nitrile.,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC#N)C(=O)NC(Cc1ccccc1)C(=O)[O-] +SubComponent,Modify the molecule CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccccc1)C(=O)[O-] by substituting a hydroxyl with a nitrile.,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])CC#N)C(=O)NC(Cc1ccccc1)C(=O)[O-] DelComponent,Remove a amine from the molecule COC(=O)c1ccccc1CCN(CC1CCC2=C1C(C)C1=CNN(c3ccc(F)cc3)C1=C2)S(=O)(=O)CC(F)(F)F.,COC(=O)c1ccccc1CCN(CC1CCC2=C1C(C)C1=CN(c3ccc(F)cc3)C1=C2)S(=O)(=O)CC(F)(F)F LogP,Optimize the molecule CC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)CC1c1ccc2cn[nH]c2c1 to have a lower LogP value.,CC1(C)OC(=C2C(=O)Nc3cc(O)ccc32)CC1c1ccc2cn[nH]c2c1 MR,Modify the molecule N#CC(Cl)COc1ccc(C(F)(F)F)cc1 to increase its MR value.,O=C([OH])C(Cl)COc1ccc(C(F)(F)F)cc1 @@ -15645,7 +15645,7 @@ AtomNum,"Please generate a molecule consisting 13 carbon atoms, 1 oxygen atom, 1 BondNum,"The molecule is composed of 16 single bonds, 4 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",CCc1ccc(N2C(=O)C(=Cc3ccccc3C(F)(F)F)C(C(=O)OC)=C2C)cc1 FunctionalGroup,Please generate a molecule consisting and 1 ester group.,CC[NH+]1CCCC(c2cn3c(C(=O)OC)cccc3[nH+]2)C1 AddComponent,Add a amine to the molecule CC(C)[NH+]1CCCC(CNC(=O)CNC(=O)c2ccsc2)C1.,CC(C)[NH+]1CCCC(N)(CNC(=O)CNC(=O)c2ccsc2)C1 -SubComponent,Please substitute a Cc1cc(Oc2nccc(C)c2C(=O)[O-])cc(C)c1Br in the molecule halo with a hydroxyl.,Cc1cc(Oc2nccc(C)c2C(=O)[O-])cc(C)c1O +SubComponent,Please substitute a halo in the molecule Cc1cc(Oc2nccc(C)c2C(=O)[O-])cc(C)c1Br with a hydroxyl.,Cc1cc(Oc2nccc(C)c2C(=O)[O-])cc(C)c1O DelComponent,Modify the molecule CC(C)c1oncc1C[NH+]1CC(O)C1 by removing a hydroxyl.,CC(C)c1oncc1C[NH+]1CCC1 LogP,Please optimize the molecule COCCNC(=O)NCC(=O)Nc1cc(C)on1 to have a higher LogP value.,COCCNC(=O)Nc1cc(C)on1 MR,Please modify the molecule CNc1ncc(C)c(NC(C)CCOC)n1 to decrease its MR value.,CNc1ncc(C)c(C(C)CCOC)n1 @@ -15654,7 +15654,7 @@ AtomNum,"Please generate a molecule composed of 17 carbon atoms, 3 oxygen atoms, BondNum,"The molecule has 8 single bonds, 4 rotatable bonds, and 12 aromatic bonds.",CC(Cc1ccc(Br)cc1)Nc1ccc(F)cc1Cl FunctionalGroup,"There is a molecule with 3 benzene ring groups, 2 amide groups, 1 nitro group, and 1 halo group.",COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(OCc2cccc([N+](=O)[O-])c2)c1 AddComponent,Add a benzene ring to the molecule C[NH+](C)C1CCc2ccccc2C(Oc2ccc(Cl)cc2)C1.,C[NH+](Cc1ccccc1)C1CCc2ccccc2C(Oc2ccc(Cl)cc2)C1 -SubComponent,Please substitute a CC1CCCN(C(=O)c2ccc(Cl)c(NC(=O)C(C)[NH+]3CCC(C(=O)NCC(=O)Nc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)c2)C1 in the molecule halo with a nitrile.,CC1CCCN(C(=O)c2ccc(C#N)c(NC(=O)C(C)[NH+]3CCC(C(=O)NCC(=O)Nc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)c2)C1 +SubComponent,Please substitute a halo in the molecule CC1CCCN(C(=O)c2ccc(Cl)c(NC(=O)C(C)[NH+]3CCC(C(=O)NCC(=O)Nc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)c2)C1 with a nitrile.,CC1CCCN(C(=O)c2ccc(C#N)c(NC(=O)C(C)[NH+]3CCC(C(=O)NCC(=O)Nc4ccc(C(=O)N(C)C)c(Cl)c4)CC3)c2)C1 DelComponent,Please remove a halo from the molecule Cn1nc(C(F)(F)F)c(Br)c1C(=O)OCc1ccc(Br)cc1.,Cn1nc(C(F)F)c(Br)c1C(=O)OCc1ccc(Br)cc1 LogP,Optimize the molecule CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cc(=O)n(NCc2c(C)noc2C)c1=O to have a higher LogP value.,CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cc(=O)n(Cc2c(C)noc2C)c1=O MR,Optimize the molecule COc1ccc(Br)cc1C(=O)c1cc(C)ccc1F to have a lower MR value.,COc1ccc(NO)cc1C(=O)c1cc(C)ccc1F @@ -15664,7 +15664,7 @@ BondNum,"There is a molecule composed of 8 single bonds, 1 double bond, 2 rotata FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amine group, and 1 nitrile group.",Cc1ccc2nc(N)c(-c3ccc(C[NH+]4CCOCC4)cc3)c(C#N)c2c1 AddComponent,Please add a hydroxyl to the molecule Cc1csc(CNCC[NH2+]C(C)(C)C)c1Cl.,Cc1csc(C(O)NCC[NH2+]C(C)(C)C)c1Cl SubComponent,Substitute a halo in the molecule CCc1nc2c(OCC(F)(F)F)cccc2c(Cl)c1C with a nitrile.,CCc1nc2c(OCC(F)(F)C#N)cccc2c(Cl)c1C -DelComponent,Please remove a CC(C)(C)[Si](C)(C)OCCCCCCCCCC[NH2+]C1C2CCC1C(O)C2 from the molecule hydroxyl.,CC(C)(C)[Si](C)(C)OCCCCCCCCCC[NH2+]C1C2CCC1CC2 +DelComponent,Please remove a hydroxyl from the molecule CC(C)(C)[Si](C)(C)OCCCCCCCCCC[NH2+]C1C2CCC1C(O)C2.,CC(C)(C)[Si](C)(C)OCCCCCCCCCC[NH2+]C1C2CCC1CC2 LogP,Please modify the molecule Fc1ccc2[nH]cc(CCC[NH+]3CCC(c4cc5c(F)cccc5[nH]4)CC3)c2c1 to decrease its LogP value.,N#Cc1ccc2[nH]cc(CCC[NH+]3CCC(c4cc5c(F)cccc5[nH]4)CC3)c2c1 MR,Please modify the molecule CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1[nH]c(F)cc2ncnc1-2 to increase its MR value.,CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1[nH]c(NO)cc2ncnc1-2 QED,Please modify the molecule Cn1cc(Cl)cc1C(=O)Nc1ccc(C#CCCO)cc1 to decrease its QED value.,Cn1cc(NO)cc1C(=O)Nc1ccc(C#CCCO)cc1 @@ -15681,8 +15681,8 @@ AtomNum,"There is a molecule consisting of 9 carbon atoms, 1 oxygen atom, and 1 BondNum,"Please generate a molecule composed of 14 single bonds, 5 rotatable bonds, and 28 aromatic bonds.",Cc1ccc(Nc2cccc3nc(N4CC(C)OC(C)C4)ccc23)cc1-c1[nH]c(-c2ccccc2)c[nH+]1 FunctionalGroup,There is a molecule consisting of and 2 amine groups.,CCN(CCOC)c1cccc(C(N)=[NH2+])n1 AddComponent,Modify the molecule CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NC3CC3)c2)cc1 by adding a benzene ring.,CC(C)(C)c1ccc(C(=O)c2cc(NC(=S)NC3CC3)cc(-c3ccccc3)c2)cc1 -SubComponent,Modify the molecule halo by substituting a Cc1[nH]c2cc(Cl)ccc2c1CC(=O)C([NH3+])(CCCC[NH3+])C(=O)Nc1ccc(C(c2ccc(NC(=O)C([NH3+])(CCCC[NH3+])C(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)c2ccc(NC(=O)C([NH3+])(CCCC[NH3+])C(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)cc1 with a nitrile.,Cc1[nH]c2cc(Cl)ccc2c1CC(=O)C([NH3+])(CCCC[NH3+])C(=O)Nc1ccc(C(c2ccc(NC(=O)C([NH3+])(CCCC[NH3+])C(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)c2ccc(NC(=O)C([NH3+])(CCCC[NH3+])C(=O)Cc3c(C)[nH]c4cc(C#N)ccc34)cc2)cc1 -DelComponent,Modify the molecule amide by removing a CCOC(=O)c1cc2cc(NC(=O)c3cccc(OC)c3OC)ccc2s1.,CCOC(=O)c1cc2cc(-c3(OC)c(OC)ccc-3)ccc2s1 +SubComponent,Modify the molecule Cc1[nH]c2cc(Cl)ccc2c1CC(=O)C([NH3+])(CCCC[NH3+])C(=O)Nc1ccc(C(c2ccc(NC(=O)C([NH3+])(CCCC[NH3+])C(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)c2ccc(NC(=O)C([NH3+])(CCCC[NH3+])C(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)cc1 by substituting a halo with a nitrile.,Cc1[nH]c2cc(Cl)ccc2c1CC(=O)C([NH3+])(CCCC[NH3+])C(=O)Nc1ccc(C(c2ccc(NC(=O)C([NH3+])(CCCC[NH3+])C(=O)Cc3c(C)[nH]c4cc(Cl)ccc34)cc2)c2ccc(NC(=O)C([NH3+])(CCCC[NH3+])C(=O)Cc3c(C)[nH]c4cc(C#N)ccc34)cc2)cc1 +DelComponent,Modify the molecule CCOC(=O)c1cc2cc(NC(=O)c3cccc(OC)c3OC)ccc2s1 by removing a amide.,CCOC(=O)c1cc2cc(-c3(OC)c(OC)ccc-3)ccc2s1 LogP,Modify the molecule COc1ccc(C2CCCN2C(=O)c2cc(Cl)ccn2)cc1OC to decrease its LogP value.,COc1ccc(C2CCCN2C(=O)c2cc(C#N)ccn2)cc1OC MR,Modify the molecule O=C(Nc1cccc(Br)c1)Nc1cccc(-c2cc3cc(Cl)ccc3[nH]2)c1 to have a lower MR value.,O=C(Nc1cccc(O)c1)Nc1cccc(-c2cc3cc(Cl)ccc3[nH]2)c1 QED,Please optimize the molecule CCCNc1nc(CCC)nc(NC(C)(C)COC)c1C to have a lower QED value.,CCCc1nc(NCC(C)CC=O)c(C)c(NC(C)(C)COC)n1 @@ -15699,7 +15699,7 @@ AtomNum,"The molecule consists of 16 carbon atoms, 6 oxygen atoms, 2 nitrogen at BondNum,"Please generate a molecule composed of 7 single bonds, 2 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",Cc1cccnc1CNC(=O)c1ncccc1C(=O)[O-] FunctionalGroup,"The molecule is composed of 3 benzene ring groups, 5 amide groups, and 3 halo groups.",Cc1cc(C(=O)Nc2cc(F)ccc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(Cl)c(C(=O)N3CCOCC3)c2)CC1 AddComponent,Add a benzene ring to the molecule CC(CN1C(=O)COc2ccc(F)cc21)C[NH+]1CCC(OCC2CC2)CC1.,CC(CN1C(=O)COc2ccc(F)c(-c3ccccc3)c21)C[NH+]1CCC(OCC2CC2)CC1 -SubComponent,Please substitute a COc1cc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)c(OC)cc1Cl in the molecule halo with a aldehyde.,CC(=O)c1cc(OC)c(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)cc1OC +SubComponent,Please substitute a halo in the molecule COc1cc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)c(OC)cc1Cl with a aldehyde.,CC(=O)c1cc(OC)c(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2C)cc1OC DelComponent,Modify the molecule Cc1cc(C=NNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c(C)n1-c1cccc(Cl)c1 by removing a benzene ring.,Cc1cc(C=NNC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c(C)n1Cl LogP,Modify the molecule COc1ccc(Oc2c(Br)cc(C=NOC(C)C(=O)[O-])cc2Br)cc1-c1ccccc1 to decrease its LogP value.,COc1ccc(Oc2ccc(C=NOC(C)C(=O)[O-])cc2Br)cc1-c1ccccc1 MR,Please optimize the molecule CNC(=O)C1CCCCC1Nc1nnc(-c2ccccc2)s1 to have a higher MR value.,CNC(=O)C1C(Nc2nnc(-c3ccccc3)s2)CCCC1c1ccccc1 @@ -15708,8 +15708,8 @@ AtomNum,"The molecule has 14 carbon atoms, 2 oxygen atoms, 3 nitrogen atoms, and BondNum,"The molecule is composed of 5 single bonds, 1 rotatable bond, and 11 aromatic bonds.",Nc1cnn(-c2cc(F)c(F)cc2F)n1 FunctionalGroup,"There is a molecule with 1 amide group, and 1 sulfide group.",CCCCCc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1 AddComponent,Add a hydroxyl to the molecule Nc1nnc(SCc2cc(=O)nc(Nc3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[nH]2)s1.,Nc1nnc(SCc2cc(=O)nc(Nc3nc(-c4ccc(O)cc4)c4cc(Cl)ccc4n3)[nH]2)s1 -SubComponent,Modify the molecule halo by substituting a O=C1Cc2c(Br)cc(Br)cc2N1 with a aldehyde.,CC(=O)c1cc(Br)cc2c1CC(=O)N2 -DelComponent,Please remove a Cc1ccccc1NC(=O)c1c(-c2cccc(Cl)c2)n(Cc2ccc(Cl)cc2)c(C)cc1=O from the molecule benzene ring.,CNC(=O)c1c(-c2cccc(Cl)c2)n(Cc2ccc(Cl)cc2)c(C)cc1=O +SubComponent,Modify the molecule O=C1Cc2c(Br)cc(Br)cc2N1 by substituting a halo with a aldehyde.,CC(=O)c1cc(Br)cc2c1CC(=O)N2 +DelComponent,Please remove a benzene ring from the molecule Cc1ccccc1NC(=O)c1c(-c2cccc(Cl)c2)n(Cc2ccc(Cl)cc2)c(C)cc1=O.,CNC(=O)c1c(-c2cccc(Cl)c2)n(Cc2ccc(Cl)cc2)c(C)cc1=O LogP,Please optimize the molecule CC(=O)C(Cl)(Br)S(=O)(=O)c1ccc(C)cc1 to have a lower LogP value.,CC(=O)C(Cl)S(=O)(=O)c1ccc(C)cc1 MR,Optimize the molecule CN(CCC(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCC1C2CCC2(C)C(c3cncc(F)c3)=CCC12 to have a higher MR value.,CN(CCC(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCC1C2CCC2(C)C(c3cncc(O)c3)=CCC12 QED,Modify the molecule Cc1cc2c(nc1N1CCC(Oc3ccc4c(c3)CCOC4)C(F)C1)CNC2=O to have a lower QED value.,Cc1cc2c(nc1N1CCC(Oc3ccc4c(c3)CCOC4O)C(F)C1)CNC2=O @@ -15754,7 +15754,7 @@ BondNum,"The molecule has 11 single bonds, 1 double bond, 4 rotatable bonds, and FunctionalGroup,"The molecule has 1 amide group, and 1 amine group.",CCCNc1ccc(C(=O)NCCC[NH+]2CCCC2)nc1 AddComponent,Please add a amine to the molecule CC(C)(OC(=O)OCc1ccc([N+](=O)[O-])cc1)C1C(=O)N2C(C(=O)[O-])=C(SCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)C(Cc3ccc([N+](=O)[O-])cc3)C12.,CC(C)(OC(=O)OCc1ccc([N+](=O)[O-])cc1)C1C(=O)N2C(C(=O)[O-])=C(SCCNC(=O)OCc3ccc([N+](=O)[O-])cc3N)C(Cc3ccc([N+](=O)[O-])cc3)C12 SubComponent,Substitute a hydroxyl in the molecule Cn1c(C[NH+](C)C)c(C(=O)N2CCCC2)c2cc(O)c(-c3cccnc3)cc21 with a nitrile.,Cn1c(C[NH+](C)C)c(C(=O)N2CCCC2)c2cc(C#N)c(-c3cccnc3)cc21 -DelComponent,Remove a Cn1cc(C2CC2c2c(C(=O)[O-])cnn2-c2cccc(-c3cccc(OCC4CCSCC4)c3)c2)nn1 from the molecule benzene ring.,Cn1cc(C2CC2c2c(C(=O)[O-])cnn2-c2cccc(OCC3CCSCC3)c2)nn1 +DelComponent,Remove a benzene ring from the molecule Cn1cc(C2CC2c2c(C(=O)[O-])cnn2-c2cccc(-c3cccc(OCC4CCSCC4)c3)c2)nn1.,Cn1cc(C2CC2c2c(C(=O)[O-])cnn2-c2cccc(OCC3CCSCC3)c2)nn1 LogP,Optimize the molecule Cn1cc(S(=O)(=O)n2ccc(C(=O)[O-])n2)cn1 to have a lower LogP value.,Cn1cc(S(=O)(=O)n2ccc(C(=O)[O-])n2)c(C(=O)O)n1 MR,Please optimize the molecule Cc1cc(C)n(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cn4nc(C)cc4C)s3)s2)n1 to have a lower MR value.,Cc1cc(C)n(CC(=O)Nc2nnc(CCSCCc3nnc(-n4nc(C)cc4C)s3)s2)n1 QED,Optimize the molecule Cc1noc(C)c1CC(=O)N1CCC(n2c(=O)[nH]c3cncnc32)C1 to have a higher QED value.,Cc1noc(C)c1C1CC(n2c(=O)[nH]c3cncnc32)C1 @@ -15763,7 +15763,7 @@ BondNum,"Please generate a molecule consisting 8 single bonds, 3 rotatable bonds FunctionalGroup,"There is a molecule composed of 1 amide group, 2 amine groups, and 1 sulfide group.",Cc1ccc(NC(=O)CC[NH+]=C(N)N2CCN(c3nccs3)CC2)nc1 AddComponent,Add a benzene ring to the molecule COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OC.,COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OCc1ccccc1 SubComponent,Modify the molecule CC(=NNc1c(F)c(F)nc(F)c1F)c1ccc(S(=O)(=O)N2CCCC2)cc1 by substituting a halo with a carboxyl.,CC(=NNc1c(F)c(F)nc(F)c1C(=O)[OH])c1ccc(S(=O)(=O)N2CCCC2)cc1 -DelComponent,Please remove a CC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cs2)C(C)C)cc1 from the molecule benzene ring.,CC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cs2)C(C)C)cc1 +DelComponent,Please remove a benzene ring from the molecule CC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cs2)C(C)C)cc1.,CC(C)c1ccc(NC(=O)N(Cc2nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cs2)C(C)C)cc1 LogP,Modify the molecule COC(=O)C(C#N)=C1NC(c2ccccc2)=CS1 to decrease its LogP value.,COC(=O)C(NO)=C1NC(c2ccccc2)=CS1 MR,Modify the molecule CC(Nc1nc(C(=O)[O-])nc2nc(-c3cccc(C#N)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 to have a lower MR value.,CC(Nc1nc(C(=O)[O-])nc2nc(C#N)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 QED,Please optimize the molecule O=S(=O)(Nc1cccc(Cc2ccccc2)c1)c1ccc(Br)cc1 to have a lower QED value.,O=S(=O)(c1ccc(Br)cc1)c1cccc(Cc2ccccc2)c1 @@ -15771,7 +15771,7 @@ AtomNum,"Please generate a molecule composed of 13 carbon atoms, 3 oxygen atoms, BondNum,"The molecule is composed of 25 single bonds, 3 double bonds, 9 rotatable bonds, and 12 aromatic bonds.",COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)Nc1cccc(OCCN(C(=O)[O-])C(C)(C)C)c1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, and 1 halo group.",C[NH+]1CCC([NH+]2CCN(C(=O)c3ccn4c(-c5cccc(Cl)c5)nnc4c3)CC2)CC1 AddComponent,Please add a amine to the molecule [NH3+]CC(=O)N1C(=O)c2ccccc2C1=O.,NC([NH3+])C(=O)N1C(=O)c2ccccc2C1=O -SubComponent,Modify the molecule halo by substituting a [NH3+]CCc1nnc(-c2ccc(Br)c(C(F)(F)F)c2)o1 with a thiol.,[NH3+]CCc1nnc(-c2ccc(S)c(C(F)(F)F)c2)o1 +SubComponent,Modify the molecule [NH3+]CCc1nnc(-c2ccc(Br)c(C(F)(F)F)c2)o1 by substituting a halo with a thiol.,[NH3+]CCc1nnc(-c2ccc(S)c(C(F)(F)F)c2)o1 DelComponent,Please remove a amide from the molecule N#CC1(C(=O)NCCNC(N)=O)CCCCCC1.,N#CC1CCCCCC1CNC(N)=O LogP,Optimize the molecule CC(=O)N1CCC(NC(=O)NC2CCN(S(C)(=O)=O)CC2)CC1 to have a higher LogP value.,CS(=O)(=O)N1CCC(NC(=O)NC2CCCC2)CC1 MR,Please optimize the molecule Nc1c(Cl)cc(C(O)C[NH+](CCCCCCOCC=Cc2ccccn2)Cc2ccccc2)cc1Cl to have a lower MR value.,Nc1c(Cl)cc(CC[NH+](CCCCCCOCC=Cc2ccccn2)Cc2ccccc2)cc1Cl @@ -15781,7 +15781,7 @@ BondNum,"The molecule contains 12 single bonds, 5 rotatable bonds, and 11 aromat FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 amide group, 1 nitro group, and 3 halo groups.",CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc([N+](=O)[O-])ccc1Br AddComponent,Please add a nitrile to the molecule Cc1cc(C=C2Sc3ccccc3NC2=O)c(C)n1-c1ccc(Br)cc1.,Cc1cc(C=C2Sc3ccccc3NC2=O)c(C)n1-c1ccc(Br)c(C#N)c1 SubComponent,Substitute a hydroxyl in the molecule CCC(C)C1CC(C)CC(O)C1C with a aldehyde.,CC(=O)C1CC(C)CC(C(C)CC)C1C -DelComponent,Modify the molecule hydroxyl by removing a CCOc1cn(-c2ccccc2)nc1C(=O)N1CCC(C)C(O)C1.,CCOc1cn(-c2ccccc2)nc1C(=O)N1CCC(C)CC1 +DelComponent,Modify the molecule CCOc1cn(-c2ccccc2)nc1C(=O)N1CCC(C)C(O)C1 by removing a hydroxyl.,CCOc1cn(-c2ccccc2)nc1C(=O)N1CCC(C)CC1 LogP,Modify the molecule CC1(C)CC(C(O)CC(F)(F)F)C(C)(C)O1 to decrease its LogP value.,CC1(C)CC(C(O)CC(F)(F)NO)C(C)(C)O1 MR,Modify the molecule CCNC(=[NH+]Cc1cccc(Cn2cccn2)c1)N1CCN(c2cnn(C)c2)C(=O)C1 to increase its MR value.,CC(O)NC(=[NH+]Cc1cccc(Cn2cccn2)c1)N1CCN(c2cnn(C)c2)C(=O)C1 QED,Please optimize the molecule COc1cc(Cl)c(C)cc1Nc1ccc(NC(=O)c2ccccc2F)cn1 to have a higher QED value.,COc1cc(Cl)c(C)cc1Nc1ccc(NC(=O)c2ccccc2)cn1 @@ -15789,8 +15789,8 @@ AtomNum,"The molecule contains 21 carbon atoms, 2 oxygen atoms, 1 bromine atom, BondNum,"There is a molecule with 31 single bonds, 3 double bonds, 8 rotatable bonds, and 17 aromatic bonds.",CC(=O)N1CCC(C(=O)N(CCC[NH+]2CC3CN(C(=O)c4c(C)nn(-c5ccccc5)c4C)CC3C2)c2ccc(C)c(Cl)c2)CC1 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 2 halo groups.",CC([NH2+]CC(C)N(C)C1CC1)c1ccc(Cl)cc1Cl AddComponent,Add a benzene ring to the molecule CC(C)CC1OCCCC1NC(=O)N1CCOC(c2cccs2)C1.,CC(C)CC1OCCCC1NC(=O)N1CC(c2ccccc2)OC(c2cccs2)C1 -SubComponent,Modify the molecule halo by substituting a NC(=S)Nc1nc2c(c(C(F)(F)F)n1)CC1(CC2)OCCO1 with a aldehyde.,CC(=O)C(F)(F)c1nc(NC(N)=S)nc2c1CC1(CC2)OCCO1 -DelComponent,Please remove a Cc1ccc(NC(=O)Nc2cccc3c2CC[NH+](Cc2cnc(C)o2)C3)cc1 from the molecule benzene ring.,CNC(=O)Nc1cccc2c1CC[NH+](Cc1cnc(C)o1)C2 +SubComponent,Modify the molecule NC(=S)Nc1nc2c(c(C(F)(F)F)n1)CC1(CC2)OCCO1 by substituting a halo with a aldehyde.,CC(=O)C(F)(F)c1nc(NC(N)=S)nc2c1CC1(CC2)OCCO1 +DelComponent,Please remove a benzene ring from the molecule Cc1ccc(NC(=O)Nc2cccc3c2CC[NH+](Cc2cnc(C)o2)C3)cc1.,CNC(=O)Nc1cccc2c1CC[NH+](Cc1cnc(C)o1)C2 LogP,Please optimize the molecule COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1cccc(C)c1 to have a lower LogP value.,CC(=O)c1nc2cc3c(cc2cc1CN(CCOC)C(=O)Nc1cccc(C)c1)OCO3 MR,Modify the molecule CC(=O)C=C(C)NC(C)=CC#N to have a lower MR value.,C=C(C)NC(C)=CC(C)=O QED,Please modify the molecule Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[n-]n3)ccc2N(C)C2CCOCC2)cc1 to decrease its QED value.,Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[n-]n3)ccc2N(C)C2(c3ccccc3)CCOCC2)cc1 @@ -15798,8 +15798,8 @@ AtomNum,"Please generate a molecule composed of 9 carbon atoms, and 2 oxygen ato BondNum,"The molecule contains 9 single bonds, 2 double bonds, 5 rotatable bonds, and 22 aromatic bonds.",Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3ccc(C)cc3C)cs2)c1 FunctionalGroup,The molecule consists of and 3 benzene ring groups.,C1=Cc2c(n(-c3cccc(C4CCO4)c3)c3ccc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(C6CCO6)c5)c4)cc23)CC1 AddComponent,Please add a benzene ring to the molecule C[NH+]1CCC(O)(c2cccc(C#N)c2)C1.,C[NH+]1CCC(O)(c2cc(C#N)ccc2-c2ccccc2)C1 -SubComponent,Modify the molecule hydroxyl by substituting a COc1ccc(CO)cc1OCCCCCO with a halo.,COc1ccc(CCl)cc1OCCCCCO -DelComponent,Remove a O=C(Nc1ccccc1-n1cnnn1)n1ccnc1 from the molecule benzene ring.,O=C(Nn1cnnn1)n1ccnc1 +SubComponent,Modify the molecule COc1ccc(CO)cc1OCCCCCO by substituting a hydroxyl with a halo.,COc1ccc(CCl)cc1OCCCCCO +DelComponent,Remove a benzene ring from the molecule O=C(Nc1ccccc1-n1cnnn1)n1ccnc1.,O=C(Nn1cnnn1)n1ccnc1 LogP,Please modify the molecule CC[NH2+]Cc1ccc(S(=O)(=O)NC(C)CS(C)(=O)=O)o1 to increase its LogP value.,CC[NH2+]Cc1ccc(S(=O)(=O)C(C)CS(C)(=O)=O)o1 MR,Modify the molecule Cc1cc(C(=O)N2CCc3cc(Br)ccc32)ccc1N1CCNC1=O to decrease its MR value.,Cc1cc(C(=O)N2CCc3cc(O)ccc32)ccc1N1CCNC1=O QED,Optimize the molecule Brc1ccc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 to have a higher QED value.,Oc1ccc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 @@ -15808,7 +15808,7 @@ BondNum,"Please generate a molecule composed of 13 single bonds, 2 double bonds, FunctionalGroup,"There is a molecule consisting of 1 amide group, and 1 halo group.",Cc1cnc(C(=O)Nc2cc(Cl)cc3cccnc23)cn1 AddComponent,Modify the molecule COc1cc(Cl)cc(CC[NH3+])c1OCCc1ccsc1 by adding a hydroxyl.,COc1c(O)c(Cl)cc(CC[NH3+])c1OCCc1ccsc1 SubComponent,Modify the molecule CC#CC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC21C by substituting a hydroxyl with a halo.,CC#CC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C -DelComponent,Modify the molecule amide by removing a CC(C)[NH+](CC(N)=O)Cc1ccc(-c2ccccc2C#N)cc1.,CC(C)[NH+]Cc1ccc(-c2ccccc2C#N)cc1 +DelComponent,Modify the molecule CC(C)[NH+](CC(N)=O)Cc1ccc(-c2ccccc2C#N)cc1 by removing a amide.,CC(C)[NH+]Cc1ccc(-c2ccccc2C#N)cc1 LogP,Please optimize the molecule CC[NH+](CC(=O)[O-])C1CC[NH+](Cc2ncc(-c3ccc(OC)cc3)o2)CC1 to have a lower LogP value.,CC[NH+](CC(=O)[O-])C1CC[NH+](Cc2ncc(OC)o2)CC1 MR,Modify the molecule CC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)[O-])C(C)O to have a higher MR value.,CC(C)C(NC(=O)C([NH3+])CO)C(=O)NC(Cc1ccc(O)cc1O)C(=O)NC(C(=O)[O-])C(C)O QED,Optimize the molecule COC(=O)CC1(O)CC(=O)N(CC2C=CC(n3cc(C)c(=O)[nH]c3=O)O2)C1=O to have a lower QED value.,COC(=O)CC1(NO)CC(=O)N(CC2C=CC(n3cc(C)c(=O)[nH]c3=O)O2)C1=O @@ -15816,8 +15816,8 @@ AtomNum,"Please generate a molecule with 16 carbon atoms, 6 oxygen atoms, 3 fluo BondNum,"Please generate a molecule with 13 single bonds, 1 double bond, 9 rotatable bonds, and 17 aromatic bonds.",CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCc1ccc(C)cc1 FunctionalGroup,"The molecule contains 2 benzene ring groups, and 2 aldehyde groups.",O=Cc1cccc(OC(=O)Oc2cccc(C=O)c2)c1 AddComponent,Add a aldehyde to the molecule CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(CSc3nccn3C)C(C)C(c3ccc(CO)cc3)O2)cc1.,CC(=O)NCCCCCC(=O)Nc1ccc(C2OC(c3ccc(CO)cc3)C(C)C(CC=O)(CSc3nccn3C)O2)cc1 -SubComponent,Modify the molecule halo by substituting a CN(C)c1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1 with a hydroxyl.,CN(C)c1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(O)cc4)C(=O)C32)cc1 -DelComponent,Modify the molecule benzene ring by removing a CCC(C)(C)c1ccc(N2c3ccccc3C(C)(C)c3cc4cc(C=C5C(=O)c6cc7ccccc7cc6C5=O)ccc4cc32)cc1.,CCC(C)(C)N1c2ccccc2C(C)(C)c2cc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3cc21 +SubComponent,Modify the molecule CN(C)c1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1 by substituting a halo with a hydroxyl.,CN(C)c1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(O)cc4)C(=O)C32)cc1 +DelComponent,Modify the molecule CCC(C)(C)c1ccc(N2c3ccccc3C(C)(C)c3cc4cc(C=C5C(=O)c6cc7ccccc7cc6C5=O)ccc4cc32)cc1 by removing a benzene ring.,CCC(C)(C)N1c2ccccc2C(C)(C)c2cc3cc(C=C4C(=O)c5cc6ccccc6cc5C4=O)ccc3cc21 LogP,Please modify the molecule CCCOc1ccc(C)nc1I to decrease its LogP value.,CC(=O)c1nc(C)ccc1OCCC MR,Please optimize the molecule CCCOCCCCCCCCCCCCCCCCCCC=CCC(O)C(=O)[O-] to have a lower MR value.,CCCOCCCCCCCCCCCCCCCCCCC=CCCC(=O)[O-] QED,Modify the molecule Cc1cc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)no1 to decrease its QED value.,CN1C(=O)COc2ccc(C(=O)Nc3cc(Cc4ccccc4)on3)cc21 @@ -15835,7 +15835,7 @@ BondNum,"Please generate a molecule with 3 single bonds, 2 double bonds, 1 rotat FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 amide group, and 1 halo group.",C[NH+]1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(C(C)(C)C)cc3)cc2Cl)CC1 AddComponent,Add a benzene ring to the molecule CC(C)(C)C1(C(=O)[O-])CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Br.,CC(C)(Cc1ccccc1)C1(C(=O)[O-])CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Br SubComponent,Substitute a hydroxyl in the molecule C[NH+]1CCCC(C([NH3+])C(O)C[NH3+])C1 with a aldehyde.,CC(=O)C(C[NH3+])C([NH3+])C1CCC[NH+](C)C1 -DelComponent,Modify the molecule benzene ring by removing a c1cncc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccncc6)cc5)c5cccnc5)cc4)o3)cc2)c1.,c1cncc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3ccc(N(c4ccc(-c5ccncc5)cc4)c4cccnc4)o3)cc2)c1 +DelComponent,Modify the molecule c1cncc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccncc6)cc5)c5cccnc5)cc4)o3)cc2)c1 by removing a benzene ring.,c1cncc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3ccc(N(c4ccc(-c5ccncc5)cc4)c4cccnc4)o3)cc2)c1 LogP,Modify the molecule CCC(=O)N(c1ccccc1)c1n[nH]c2c1CN(S(N)(=O)=O)C2 to decrease its LogP value.,NS(=O)(=O)N1Cc2[nH]nc(N(C(=O)CCCC=O)c3ccccc3)c2C1 MR,Modify the molecule NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)CCCCc1ccccc1 to decrease its MR value.,NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC[NH+]=C(N)N)N(Cc1ccccc1)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)CCCCc1ccccc1 QED,Please optimize the molecule COc1ccc(Br)c(C[NH2+]C(C)CCO)c1 to have a lower QED value.,COc1cccc(C[NH2+]C(C)CCO)c1 @@ -15844,7 +15844,7 @@ BondNum,"The molecule is composed of 11 single bonds, 3 double bonds, 6 rotatabl FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 ketone group, and 1 halo group.",CC1[NH2+]C1C(=O)c1ccc(F)cc1 AddComponent,Modify the molecule COCC(C)N(C)C(=O)c1nn(-c2ccccc2)nc1C by adding a hydroxyl.,COCC(C)N(C)C(=O)c1nn(-c2ccccc2O)nc1C SubComponent,Please substitute a halo in the molecule CCC(CC)(CBr)C1CC1 with a nitrile.,CCC(CC)(CC#N)C1CC1 -DelComponent,Modify the molecule amide by removing a CC(O)C(NC(=O)C(CS)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-].,CC(O)N(C(=O)C(CS)NC(=O)C([NH3+])CCCC[NH3+])C(Cc1cnc[nH]1)C(=O)[O-] +DelComponent,Modify the molecule CC(O)C(NC(=O)C(CS)NC(=O)C([NH3+])CCCC[NH3+])C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] by removing a amide.,CC(O)N(C(=O)C(CS)NC(=O)C([NH3+])CCCC[NH3+])C(Cc1cnc[nH]1)C(=O)[O-] LogP,Please modify the molecule COC(=O)c1[nH]c(C(CCCCOS(C)(=O)=O)N(C)C(=O)OC(C)(C)C)nc(=O)c1[O-] to decrease its LogP value.,COC(=O)c1[nH]c(C(CCCCOS(C)(=O)=O)N(C)C(=O)OC(C)(C)CC(=O)O)nc(=O)c1[O-] MR,Modify the molecule Nc1cc(NC2CC23CCCC3)sn1 to have a lower MR value.,Nc1cc(C2CC23CCCC3)sn1 QED,Modify the molecule CC[NH+](CC(C)(O)C(=O)[O-])C1CC[NH2+]CC1 to have a higher QED value.,CC[NH+](CC(C)(O)C(=O)[O-])C1CC[NH2+]CC1c1ccccc1 @@ -15852,7 +15852,7 @@ AtomNum,"The molecule is composed of 14 carbon atoms, 1 oxygen atom, 1 nitrogen BondNum,"The molecule is composed of 14 single bonds, 2 double bonds, 5 rotatable bonds, and 20 aromatic bonds.",COc1ccc2c(O)n(CC3(n4cc5cc(OC)ccc5c4O)NC(=O)NC3=O)cc2c1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amine group, and 2 halo groups.",COc1cc(C)c(C(F)(F)C(C)N)cc1C(C)C AddComponent,Modify the molecule O=C(CCc1nc(-c2ccccn2)no1)NCCC1CCC[NH2+]C1 by adding a hydroxyl.,O=C(CCc1nc(-c2ncccc2O)no1)NCCC1CCC[NH2+]C1 -SubComponent,Substitute a CCc1ccsc1C[NH2+]Cc1cccc(C)c1O in the molecule hydroxyl with a nitro.,CCc1ccsc1C[NH2+]Cc1cccc(C)c1NO +SubComponent,Substitute a hydroxyl in the molecule with a nitro.,CCc1ccsc1C[NH2+]Cc1cccc(C)c1NO DelComponent,Remove a halo from the molecule CC1CCCC1(O)CNC(=O)NCCC1CC(F)(F)C1.,CC1CCCC1(O)CNC(=O)NCCC1CC(F)C1 LogP,Modify the molecule CC(CCc1ccc(OC(C)C)cc1)Nc1ncc([N+](=O)[O-])c(N)n1 to decrease its LogP value.,CC(CCOC(C)C)Nc1ncc([N+](=O)[O-])c(N)n1 MR,Modify the molecule CCCC(C)Nc1ncnc(Cl)c1OC to have a lower MR value.,CCCC(C)c1ncnc(Cl)c1OC @@ -15862,7 +15862,7 @@ BondNum,"The molecule has 14 single bonds, 2 double bonds, 5 rotatable bonds, an FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 3 halo groups.",Fc1cccc(C2[NH2+]CCc3cccc(Cl)c32)c1F AddComponent,Please add a hydroxyl to the molecule O=C(Cc1c(F)cccc1Cl)c1ccncc1.,O=C(Cc1c(F)cccc1Cl)c1ccncc1O SubComponent,Substitute a halo in the molecule CC(C)CNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(Cl)c(C(=O)NC4CCCCC4)c3)C(C)C)CC2)c1 with a nitrile.,CC(C)CNC(=O)c1ccc(C#N)c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(Cl)c(C(=O)NC4CCCCC4)c3)C(C)C)CC2)c1 -DelComponent,Remove a CCN(CC)c1ccc(C=C(Cl)c2nnc(-c3cccc(C)c3)o2)cc1 from the molecule benzene ring.,CCN(C=C(Cl)c1nnc(-c2cccc(C)c2)o1)CC +DelComponent,Remove a benzene ring from the molecule CCN(CC)c1ccc(C=C(Cl)c2nnc(-c3cccc(C)c3)o2)cc1.,CCN(C=C(Cl)c1nnc(-c2cccc(C)c2)o1)CC LogP,Optimize the molecule C[NH2+]C(c1c(F)cccc1F)C1CCC(C)O1 to have a lower LogP value.,C[NH2+]C(c1c(F)cccc1C#N)C1CCC(C)O1 MR,Optimize the molecule CC(NC(=O)c1ccc(C#CCO)cn1)c1ccccc1 to have a higher MR value.,CC(NC(=O)c1ccc(C#CCNO)cn1)c1ccccc1 QED,Optimize the molecule CCCCN(CCCC)c1nc(NN=Cc2ccc(OC)c(OC)c2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 to have a lower QED value.,CCCCN(CCCC)c1nc(NN=Cc2ccc(OC)c(OC)c2)nc(Nc2ccc([N+](=O)[O-])cc2N)n1 @@ -15880,7 +15880,7 @@ BondNum,"There is a molecule consisting of 15 single bonds, 2 double bonds, 6 ro FunctionalGroup,"Please generate a molecule composed of 1 ester group, and 2 amine groups.",CCCCNc1nc(N)ncc1CCc1ccc(C(=O)OCC)o1 AddComponent,Please add a benzene ring to the molecule CCC[NH2+]C(C)CCCCn1ccn2nccc2c1=O.,CCC[NH2+]C(C)CC(CCn1ccn2nccc2c1=O)c1ccccc1 SubComponent,Modify the molecule COC(=O)c1ccc(COc2ccc(C)cc2CO)cc1 by substituting a hydroxyl with a carboxyl.,COC(=O)c1ccc(COc2ccc(C)cc2CC(=O)[OH])cc1 -DelComponent,Remove a COc1ccc(C2CC[NH2+]C2)c(C=O)c1 from the molecule benzene ring.,COC(=O)C1CC[NH2+]C1 +DelComponent,Remove a benzene ring from the molecule COc1ccc(C2CC[NH2+]C2)c(C=O)c1.,COC(=O)C1CC[NH2+]C1 LogP,Modify the molecule CS(=O)(=O)NCCC[NH2+]C1CCC([NH3+])C1 to decrease its LogP value.,CS(=O)(=O)NCCC[NH2+]C1CC([NH3+])CC1N MR,Optimize the molecule CC([NH2+]Cc1c(Cl)cccc1[N+](=O)[O-])C(N)=O to have a lower MR value.,CC([NH2+]Cc1c(O)cccc1[N+](=O)[O-])C(N)=O QED,Modify the molecule CCCCN1C(=O)NC(=Cc2ccc(C(=O)OC)cc2)C1=O to have a lower QED value.,CCCCN1C(=O)NC(=CC(=O)OC)C1=O @@ -15888,7 +15888,7 @@ AtomNum,"The molecule is composed of 23 carbon atoms, 1 oxygen atom, and 4 nitro BondNum,"Please generate a molecule with 13 single bonds, 1 double bond, and 16 aromatic bonds.",C[NH+]1CCN(C2=[NH+]c3cc(F)ccc3Nc3sc4ccccc4c32)CC1 FunctionalGroup,There is a molecule composed of and 1 benzene ring group.,CC(C)(C)Cc1cncn1-c1ccccc1C[NH3+] AddComponent,Please add a hydroxyl to the molecule O=C(Cc1cccs1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1.,O=C(Cc1cccs1)Nc1ccc(N2C(=O)c3ccc(O)cc3C2=O)cc1 -SubComponent,Substitute a COc1ccc(C=CC(=O)c2ccn(C)n2)cc1COc1cc(C)c(Cl)cc1C(C)C in the molecule halo with a nitrile.,COc1ccc(C=CC(=O)c2ccn(C)n2)cc1COc1cc(C)c(C#N)cc1C(C)C +SubComponent,Substitute a halo in the molecule with a nitrile.,COc1ccc(C=CC(=O)c2ccn(C)n2)cc1COc1cc(C)c(C#N)cc1C(C)C DelComponent,Remove a halo from the molecule COc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3N(C)C)CC2=O)cc1.,COc1ccc(N2CC(C(=O)Nc3ccccc3N(C)C)CC2=O)cc1 LogP,Modify the molecule CC(=O)Nc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 to have a lower LogP value.,CC(=O)Nc1ccc(Cl)cc1NC(=O)C1CCN(C(N)=O)CC1 MR,Optimize the molecule CCCN(CC(=O)OC)C(=O)c1ccc(F)cc1Cl to have a higher MR value.,CCCN(CC(=O)OC)C(=O)c1ccc(O)cc1Cl @@ -15897,8 +15897,8 @@ AtomNum,"There is a molecule with 10 carbon atoms, and 2 nitrogen atoms.",CC[NH+ BondNum,"The molecule contains 12 single bonds, 4 double bonds, 6 rotatable bonds, and 11 aromatic bonds.",CC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C=Cc2cccc(F)c2)c1C FunctionalGroup,"There is a molecule with 1 ester group, and 3 halo groups.",CCOC(=O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3c(C)ccc3C)cc21 AddComponent,Add a hydroxyl to the molecule COC1(C(=O)Cc2ccc(C)cc2Cl)CCCC1.,COC1(C(=O)Cc2ccc(C)cc2Cl)CCCC1O -SubComponent,Modify the molecule halo by substituting a CC(C)(C)[NH2+]CC(C)(Cc1ccc(F)cc1F)C1CC1 with a nitro.,CC(C)(C)[NH2+]CC(C)(Cc1ccc(NO)cc1F)C1CC1 -DelComponent,Remove a CCc1noc(C[NH+]2CCC3(CC2)CC(=O)N(Cc2cccc(OC)c2)C3)n1 from the molecule amide.,CCc1noc(C[NH+]2CCC(CCc3cccc(OC)c3)CC2)n1 +SubComponent,Modify the molecule CC(C)(C)[NH2+]CC(C)(Cc1ccc(F)cc1F)C1CC1 by substituting a halo with a nitro.,CC(C)(C)[NH2+]CC(C)(Cc1ccc(NO)cc1F)C1CC1 +DelComponent,Remove a amide from the molecule CCc1noc(C[NH+]2CCC3(CC2)CC(=O)N(Cc2cccc(OC)c2)C3)n1.,CCc1noc(C[NH+]2CCC(CCc3cccc(OC)c3)CC2)n1 LogP,Please modify the molecule CC(SCc1ccc(CO)cc1)c1nc(-c2ccccc2)no1 to increase its LogP value.,Cc1ccc(CSC(C)c2nc(-c3ccccc3)no2)cc1 MR,Optimize the molecule [CH]CI to have a lower MR value.,[CH]C QED,Modify the molecule OCC1OC(OC2C(OC3C(OCC4OC(O)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O to increase its QED value.,OCC1OC(OC2C(OC3C(OCC4OC(O)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)OC(CO)(c4ccccc4)C(O)C3O)OC(CO)C(O)C2O)C(O)C1O @@ -15906,8 +15906,8 @@ AtomNum,"The molecule is composed of 17 carbon atoms, 4 oxygen atoms, and 4 nitr BondNum,"There is a molecule consisting of 7 single bonds, 6 rotatable bonds, and 16 aromatic bonds.",C[NH2+]C(CCc1ccco1)Cc1ccc2ccccc2n1 FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, and 1 sulfide group.",CCOc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc3cc(OC)ccc3s2)cc1 AddComponent,Please add a hydroxyl to the molecule CC(=O)N(Cn1cccn1)c1ccc(C)c(Cl)c1C.,CC(=O)N(c1ccc(C)c(Cl)c1C)C(O)n1cccn1 -SubComponent,Modify the molecule halo by substituting a CC(C)(C)c1ccc(CC(C(N)=O)(c2ccc(F)c(Cl)c2)n2ccc3ccnc(C(=O)[O-])c32)cc1 with a thiol.,CC(C)(C)c1ccc(CC(C(N)=O)(c2ccc(S)c(Cl)c2)n2ccc3ccnc(C(=O)[O-])c32)cc1 -DelComponent,Please remove a O=C([O-])CSc1nnc(NC(=O)C(F)(F)C(F)(F)F)s1 from the molecule halo.,O=C([O-])CSc1nnc(NC(=O)C(F)(F)C(F)F)s1 +SubComponent,Modify the molecule CC(C)(C)c1ccc(CC(C(N)=O)(c2ccc(F)c(Cl)c2)n2ccc3ccnc(C(=O)[O-])c32)cc1 by substituting a halo with a thiol.,CC(C)(C)c1ccc(CC(C(N)=O)(c2ccc(S)c(Cl)c2)n2ccc3ccnc(C(=O)[O-])c32)cc1 +DelComponent,Please remove a halo from the molecule O=C([O-])CSc1nnc(NC(=O)C(F)(F)C(F)(F)F)s1.,O=C([O-])CSc1nnc(NC(=O)C(F)(F)C(F)F)s1 LogP,Please modify the molecule CCN(C)C=[NH+]c1cc(C)c(C(=O)COc2ccccc2)cc1C to increase its LogP value.,CCN(C)C=[NH+]c1cc(Cc2ccccc2)c(C(=O)COc2ccccc2)cc1C MR,Please modify the molecule COC1C=CC=CC=CCC(OC(=O)C(C)NC(=O)C2CCCCC2)C(C)C(O)C(C)=CCCc2cc(OC(C)=O)cc(c2OC(C)=O)NC(=O)C1 to decrease its MR value.,COC1C=CC=CC=CCC(OC(=O)C(C)NC(=O)C2CCCCC2)C(C)CC(C)=CCCc2cc(OC(C)=O)cc(c2OC(C)=O)NC(=O)C1 QED,Modify the molecule COC(=O)CNC(=O)C1OC(OC)C(O)C1O to increase its QED value.,CC(=O)C1C(OC)OC(C(=O)NCC(=O)OC)C1O @@ -15924,8 +15924,8 @@ AtomNum,"There is a molecule composed of 16 carbon atoms, 4 oxygen atoms, 3 nitr BondNum,"The molecule has 11 single bonds, 1 double bond, 7 rotatable bonds, and 12 aromatic bonds.",Cc1ccc(Cl)c(NC(=O)CSCCCc2ccccc2)c1Cl FunctionalGroup,The molecule contains and 1 amine group.,Cc1c(C)c(C)c2c(c1C)N[Si](C)(C)OC2(C)C AddComponent,Please add a hydroxyl to the molecule CC(C)(c1ccc(F)cc1)C(O)C(=O)[O-].,CC(C)(c1ccc(F)cc1O)C(O)C(=O)[O-] -SubComponent,Substitute a CC(C)(OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)[O-] in the molecule halo with a thiol.,CC(C)(OCc1cc2cc(S)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)[O-] -DelComponent,Modify the molecule benzene ring by removing a CC(=O)N(Cc1ccc(Cl)cc1)Cc1cccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2C)c1.,CC(=O)N(CCl)Cc1cccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2C)c1 +SubComponent,Substitute a halo in the molecule with a thiol.,CC(C)(OCc1cc2cc(S)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)[O-] +DelComponent,Modify the molecule CC(=O)N(Cc1ccc(Cl)cc1)Cc1cccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2C)c1 by removing a benzene ring.,CC(=O)N(CCl)Cc1cccc(-c2sc(C(=O)[O-])c(OCC(=O)[O-])c2C)c1 LogP,Please modify the molecule Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCCC(C(N)=O)C2)n(C)c1=O to increase its LogP value.,Cn1c(=O)c2c(nc(Cl)n2CC(=O)N2CCCC2)n(C)c1=O MR,Modify the molecule CN(C(=O)C([NH3+])C(C)(C)O)C(Cc1ccccc1)c1ccccc1 to have a higher MR value.,CN(C(=O)C([NH3+])C(C)(C)S)C(Cc1ccccc1)c1ccccc1 QED,Please modify the molecule CC(C)C(NC(=O)CCCSc1ccc(Cl)cc1)C(C)C to increase its QED value.,CC(C)C(CCSc1ccc(Cl)cc1)C(C)C @@ -15933,7 +15933,7 @@ AtomNum,"Please generate a molecule composed of 29 carbon atoms, 5 oxygen atoms, BondNum,"The molecule has 11 single bonds, 2 rotatable bonds, and 10 aromatic bonds.",CC1C[NH+](C)CCC1Nc1cc2[nH]ncc2cc1N FunctionalGroup,"The molecule has 1 benzene ring group, 1 hydroxyl group, 1 amine group, and 1 halo group.",CC(C)[NH2+]CCC(O)c1ccc(Br)c(N)c1 AddComponent,Please add a benzene ring to the molecule CCC(CC)(c1ccc2nc(C)oc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12.,CCC(CC)(c1ccc2nc(Cc3ccccc3)oc2c1)c1c[nH]c2c(NS(C)(=O)=O)cccc12 -SubComponent,Substitute a Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2ccccc2F)s1 in the molecule halo with a aldehyde.,CC(=O)c1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1nnc(C)s1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1ccccc1C1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1nnc(C)s1 DelComponent,Please remove a benzene ring from the molecule CN(C)c1ccc(CNC(=O)c2ccc(-n3cccc3)cc2)cc1.,CN(C)CNC(=O)c1ccc(-n2cccc2)cc1 LogP,Modify the molecule Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)C(C)C)cc1 to decrease its LogP value.,Cc1ccc(N(CC(=O)NCCc2ccc(NO)cc2)C(C)C)cc1 MR,Optimize the molecule Cc1ccc2nc(CNc3nc(-c4cccnc4)nc4c3CC[NH2+]C4)[nH]c2c1 to have a lower MR value.,Cc1ccc2nc(Cc3nc(-c4cccnc4)nc4c3CC[NH2+]C4)[nH]c2c1 @@ -15943,7 +15943,7 @@ BondNum,"Please generate a molecule with 12 single bonds, 2 double bonds, 3 rota FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amide group, 2 halo groups, and 1 sulfone group.",Cc1ccc(S(=O)(=O)CCC(=O)N(C)Cc2nc3ccccc3n2C(F)F)cc1 AddComponent,Modify the molecule CC(C)Oc1cc(C[NH+]2CCC([NH3+])CC2)cc(OC(C)C)c1 by adding a hydroxyl.,CC(C)Oc1cc(C[NH+]2CCC([NH3+])CC2)cc(OC(C)CO)c1 SubComponent,Substitute a halo in the molecule COC(=O)CC1CCCC(c2ccc(C3=CC=C(c4nc5cc(Cl)c(Cl)cc5[nH]4)CC3)cc2)CC1 with a nitrile.,COC(=O)CC1CCCC(c2ccc(C3=CC=C(c4nc5cc(C#N)c(Cl)cc5[nH]4)CC3)cc2)CC1 -DelComponent,Modify the molecule amine by removing a Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3cnc[nH]3)cc2)cc1C.,Cc1cc(C)c(S(=O)(=O)c2ccc(-c3cnc[nH]3)cc2)cc1C +DelComponent,Modify the molecule Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3cnc[nH]3)cc2)cc1C by removing a amine.,Cc1cc(C)c(S(=O)(=O)c2ccc(-c3cnc[nH]3)cc2)cc1C LogP,Optimize the molecule COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NN=C(C)c1ccc(Cl)cc1)c1ccccc1 to have a lower LogP value.,COc1ccc(C(=O)[OH])cc1S(=O)(=O)N(CC(=O)NN=C(C)c1ccc(Cl)cc1)c1ccccc1 MR,Modify the molecule COc1c(C[NH+](C)C)cccc1C(C)(C)O to decrease its MR value.,COc1c(C[NH+](C)C)cccc1C(C)C QED,Modify the molecule COc1nc(CNC(=O)COc2ccc(Cl)cc2Cl)nc(N(C)C)n1 to decrease its QED value.,COc1nc(CNC(=O)COc2ccc(S)cc2Cl)nc(N(C)C)n1 @@ -15961,7 +15961,7 @@ BondNum,"There is a molecule composed of 12 single bonds, 3 double bonds, 7 rota FunctionalGroup,"The molecule consists of 1 benzene ring group, 2 amide groups, 2 halo groups, and 1 sulfide group.",O=C(Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)NCc1ccc(F)cc1F AddComponent,Add a hydroxyl to the molecule O=C(COC(=O)c1cc(Br)c(Br)s1)Nc1ccc(F)cc1Cl.,O=C(COC(=O)c1cc(Br)c(Br)s1)Nc1ccc(F)c(O)c1Cl SubComponent,Please substitute a halo in the molecule O=C1Nc2ccc(-c3cccc(Cl)c3)cc2C1=O with a carboxyl.,O=C1Nc2ccc(-c3cccc(C(=O)[OH])c3)cc2C1=O -DelComponent,Please remove a CC[NH+](CC)Cc1ccc(C[NH+]=C(N)N2CCC(C)CC2)cc1 from the molecule amine.,CC[NH+](CC)Cc1ccc(C[NH+]=CN2CCC(C)CC2)cc1 +DelComponent,Please remove a amine from the molecule CC[NH+](CC)Cc1ccc(C[NH+]=C(N)N2CCC(C)CC2)cc1.,CC[NH+](CC)Cc1ccc(C[NH+]=CN2CCC(C)CC2)cc1 LogP,Optimize the molecule O=C(C[NH+]1CCCC1c1ccccc1)NCC1COc2ccccc2O1 to have a lower LogP value.,O=C(C[NH+]1CCCC1)NCC1COc2ccccc2O1 MR,Modify the molecule Cc1ccc(C)c(C(=O)C(C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)c1 to increase its MR value.,CC(=O)c1cnc(C(=O)OC(C)C(=O)c2cc(C)ccc2C)c(Cl)c1Cl QED,Optimize the molecule CCCC(C)n1cc(S(=O)(=O)Cl)c(=O)[nH]c1=O to have a lower QED value.,CCCC(C)n1cc([SH](=O)=O)c(=O)[nH]c1=O @@ -15988,7 +15988,7 @@ BondNum,"There is a molecule consisting of 14 single bonds, 2 double bonds, 1 ro FunctionalGroup,There is a molecule composed of and 1 benzene ring group.,O=C(Nc1cccc(-c2ccc3c(c2)CCO3)c1)N1CCOC2(CCC2)C1 AddComponent,Please add a hydroxyl to the molecule COc1ccc(Br)cc1C[NH+](C)C(C)C(=O)Nc1ccc(C(N)=O)cc1.,COc1ccc(Br)cc1C[NH+](CO)C(C)C(=O)Nc1ccc(C(N)=O)cc1 SubComponent,Substitute a halo in the molecule CC(Oc1ccccc1Cl)C(=O)NCCn1cnc(-c2ccccc2)cc1=O with a nitrile.,CC(Oc1ccccc1C#N)C(=O)NCCn1cnc(-c2ccccc2)cc1=O -DelComponent,Remove a CN(C(=O)NC1CC1c1ccccc1F)C1C[NH2+]CC1O from the molecule halo.,CN(C(=O)NC1CC1c1ccccc1)C1C[NH2+]CC1O +DelComponent,Remove a halo from the molecule CN(C(=O)NC1CC1c1ccccc1F)C1C[NH2+]CC1O.,CN(C(=O)NC1CC1c1ccccc1)C1C[NH2+]CC1O LogP,Modify the molecule CC(C)(C)OC(=O)c1cc(Cl)c(OCC2(F)CCCCC2)cc1F to have a lower LogP value.,CC(C)(C)OC(=O)c1cc(S)c(OCC2(F)CCCCC2)cc1F MR,Modify the molecule O=C1CSC(=S)N1C1CC2CCC1C2 to increase its MR value.,NC12CCC(C1)C(N1C(=O)CSC1=S)C2 QED,Optimize the molecule CCN1c2cc(OC(F)F)ccc2C(C#N)C1c1ccc(N2CCCC2=O)cc1 to have a higher QED value.,CCN1c2cc(OC(F)F)ccc2C(C#N)C1N1CCCC1=O @@ -15996,8 +15996,8 @@ AtomNum,"There is a molecule composed of 18 carbon atoms, and 2 oxygen atoms.",C BondNum,"There is a molecule with 13 single bonds, 4 double bonds, 8 rotatable bonds, and 17 aromatic bonds.",Cc1nccn1-c1cc(CNC(=O)CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)ccn1 FunctionalGroup,"There is a molecule consisting of 1 ketone group, and 3 ester groups.",CC=C(C)C(=O)OC1C=C(C)C(=O)C(OC(C)=O)C1C(C)CC(C=C(C)C)OC(C)=O AddComponent,Please add a carboxyl to the molecule C[NH+](C)C12CC3(C)CC1CC3(C)C2.,C[NH+](C)C12CC3(C)CC1CC3(C)C2C(=O)O -SubComponent,Modify the molecule halo by substituting a CC(C)CC(NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C with a carboxyl.,CC(C)CC(NC(=O)c1ccccc1C(=O)[OH])c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C -DelComponent,Remove a O=C(NC1=CS(=S(=O)=O)C=N1)Oc1ccc(Br)c(Cl)c1 from the molecule halo.,O=C(NC1=CS(=S(=O)=O)C=N1)Oc1ccc(Br)cc1 +SubComponent,Modify the molecule CC(C)CC(NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C by substituting a halo with a carboxyl.,CC(C)CC(NC(=O)c1ccccc1C(=O)[OH])c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C +DelComponent,Remove a halo from the molecule O=C(NC1=CS(=S(=O)=O)C=N1)Oc1ccc(Br)c(Cl)c1.,O=C(NC1=CS(=S(=O)=O)C=N1)Oc1ccc(Br)cc1 LogP,Optimize the molecule COc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1Cl to have a lower LogP value.,COc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1 MR,Optimize the molecule O=C(CSCCO)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 to have a higher MR value.,Nc1cc(-c2csc(NC(=O)CSCCO)n2)ccc1C1CCCCC1 QED,Please modify the molecule COCCN(c1ccc(C[NH2+]CC(C)C)cc1F)C1CC1 to decrease its QED value.,CC(=O)c1cc(C[NH2+]CC(C)C)ccc1N(CCOC)C1CC1 @@ -16006,7 +16006,7 @@ BondNum,"The molecule contains 13 single bonds, 2 double bonds, 10 rotatable bon FunctionalGroup,"The molecule has 1 benzene ring group, and 1 amide group.",COc1ccc(C(CNC(=O)C(C)(C)C)[NH+]2CCCCC2)cc1 AddComponent,Modify the molecule COC(=O)C(C)C(C)[NH2+]Cc1ncn(C)n1 by adding a benzene ring.,COC(=O)C(C)C(Cc1ccccc1)[NH2+]Cc1ncn(C)n1 SubComponent,Please substitute a hydroxyl in the molecule Oc1ccc2c(c1)CCCC2Nc1ccc(Br)c(F)c1 with a nitrile.,N#Cc1ccc2c(c1)CCCC2Nc1ccc(Br)c(F)c1 -DelComponent,Remove a Cc1ccncc1NC(=O)c1cccc(C)c1O from the molecule benzene ring.,COC(=O)Nc1cnccc1C +DelComponent,Remove a benzene ring from the molecule Cc1ccncc1NC(=O)c1cccc(C)c1O.,COC(=O)Nc1cnccc1C LogP,Please optimize the molecule CC(=O)OCC(O)CC(F)P(=O)([O-])[O-] to have a lower LogP value.,CC(=O)OCC(O)CC(C#N)P(=O)([O-])[O-] MR,Please optimize the molecule CCCc1cc(C(CC)C(CC)c2ccc(O)c(CCC)c2)ccc1O to have a lower MR value.,CCCc1cccc(C(CC)C(CC)c2ccc(O)c(CCC)c2)c1 QED,Modify the molecule CC([NH3+])(CCc1ccc(C(=O)CCCCCc2ccccc2)s1)COP(=O)([O-])[O-] to decrease its QED value.,[NH3+]C(CO)(CCc1ccc(C(=O)CCCCCc2ccccc2)s1)COP(=O)([O-])[O-] @@ -16032,8 +16032,8 @@ AtomNum,"The molecule has 15 carbon atoms, 1 oxygen atom, and 2 nitrogen atoms." BondNum,"The molecule has 13 single bonds, 2 double bonds, 4 rotatable bonds, and 12 aromatic bonds.",CC(=CC(=O)c1ccc(F)cc1)[NH+]1CCN(c2ccc(F)cc2)CC1 FunctionalGroup,"The molecule has 1 benzene ring group, 1 ester group, 1 amide group, and 1 halo group.",COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cccc(Cl)c1)CC2 AddComponent,Add a amine to the molecule C=Cn1cc(CNc2ccc(Cl)c(Cl)c2)cn1.,C=Cn1cc(C(N)Nc2ccc(Cl)c(Cl)c2)cn1 -SubComponent,Modify the molecule hydroxyl by substituting a CC(CCO)SC(C)C(=O)NN with a halo.,CC(CCCl)SC(C)C(=O)NN -DelComponent,Modify the molecule halo by removing a Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cccc(Br)c2)cc1.,Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccccc2)cc1 +SubComponent,Modify the molecule CC(CCO)SC(C)C(=O)NN by substituting a hydroxyl with a halo.,CC(CCCl)SC(C)C(=O)NN +DelComponent,Modify the molecule Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2cccc(Br)c2)cc1 by removing a halo.,Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccccc2)cc1 LogP,Modify the molecule CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(F)c3)c2C)cc1 to have a lower LogP value.,CCON1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2cccc(F)c2)c1C MR,Optimize the molecule CCC[NH2+]CCCn1cc(S(=O)(=O)NC2CC2(C)C)cn1 to have a lower MR value.,CCC[NH2+]CCCn1cc(S(=O)(=O)C2CC2(C)C)cn1 QED,Please optimize the molecule COc1cccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)c1 to have a lower QED value.,COc1cccc(NC(=O)CSC2=NS(=O)(=O)c3ccc(N)cc3N2)c1 @@ -16068,7 +16068,7 @@ AtomNum,"The molecule is composed of 17 carbon atoms, 1 oxygen atom, 4 nitrogen BondNum,"Please generate a molecule composed of 3 single bonds, 1 double bond, 2 rotatable bonds, and 16 aromatic bonds.",O=C(Oc1ccc2nccn2c1)c1ccccc1 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 2 amide groups, 1 halo group, 1 thioether group, and 1 sulfide group.",O=C(CSc1nnnn1C1CC1)N1CCN(C(=O)c2ccccc2F)CC1 AddComponent,Modify the molecule Cn1cc(CNC(=O)N2CCCC(S(=O)(=O)N3CCOCC3)C2)cn1 by adding a hydroxyl.,Cn1cc(CNC(=O)N2CCCC(S(=O)(=O)N3CCOCC3O)C2)cn1 -SubComponent,Modify the molecule halo by substituting a O=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1-c1cccnc1 with a aldehyde.,CC(=O)c1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2cccnc2)cc1 +SubComponent,Modify the molecule O=c1[nH]nc(SCCS(=O)(=O)c2ccc(F)cc2)n1-c1cccnc1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(S(=O)(=O)CCSc2n[nH]c(=O)n2-c2cccnc2)cc1 DelComponent,Modify the molecule COc1ccc(C(N)=S)c(N2CCCC3CCCCC32)c1 by removing a amine.,COc1ccc(C=S)c(N2CCCC3CCCCC32)c1 LogP,Please optimize the molecule CCC[NH2+]Cc1cccc(C)c1OCCC1CCCO1 to have a lower LogP value.,CCC[NH2+]C(C)OCCC1CCCO1 MR,Please optimize the molecule CC(C)COCCOc1cc(N)nc(C(F)(F)F)n1 to have a higher MR value.,CC(C)COCCOc1cc(N)nc(C(O)(F)F)n1 @@ -16078,7 +16078,7 @@ BondNum,"There is a molecule consisting of 12 single bonds, 1 double bond, 4 rot FunctionalGroup,"The molecule consists of 2 benzene ring groups, 1 amide group, 1 amine group, and 2 halo groups.",COc1ccc(CNC(=O)CNc2ccc(F)c(Cl)c2)cc1 AddComponent,Add a carboxyl to the molecule CC1(Cc2ccc(-c3ccccc3)cc2)CCC[NH2+]1.,CC1(Cc2ccc(-c3ccccc3)c(C(=O)O)c2)CCC[NH2+]1 SubComponent,Substitute a halo in the molecule COc1cc(C(Cl)c2ccc(Cl)s2)cc(OC)c1OC with a nitrile.,COc1cc(C(C#N)c2ccc(Cl)s2)cc(OC)c1OC -DelComponent,Remove a CCC[NH+]1CCC(OC(=O)NC(=[NH+]C(CC(C)(C)C)C(=O)NC2(C#N)CCCC2)N2CCOCC2)CC1 from the molecule nitrile.,CCC[NH+]1CCC(OC(=O)NC(=[NH+]C(CC(C)(C)C)C(=O)NC2CCCC2)N2CCOCC2)CC1 +DelComponent,Remove a nitrile from the molecule CCC[NH+]1CCC(OC(=O)NC(=[NH+]C(CC(C)(C)C)C(=O)NC2(C#N)CCCC2)N2CCOCC2)CC1.,CCC[NH+]1CCC(OC(=O)NC(=[NH+]C(CC(C)(C)C)C(=O)NC2CCCC2)N2CCOCC2)CC1 LogP,Modify the molecule CCc1ccc(Oc2ncnc(Sc3ccc(C)cc3)c2N)cc1 to have a lower LogP value.,CCc1ccc(Oc2ncnc(SC)c2N)cc1 MR,Modify the molecule O=C(Cn1ccc(C(F)(F)F)n1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 to have a lower MR value.,FC(F)(F)c1ccc(N2CCCC(n3ccc(C(F)(F)F)n3)C2)nc1 QED,Please modify the molecule CCNC(Nc1ccc2c(c1)OCCCO2)=[NH+]Cc1cccc(OCc2ccccn2)c1 to decrease its QED value.,CCNC(Nc1ccc2c(c1)OCCCO2)=[NH+]COCc1ccccn1 @@ -16095,8 +16095,8 @@ AtomNum,"The molecule contains 14 carbon atoms, 1 nitrogen atom, and 1 sulfur at BondNum,"The molecule consists of 3 single bonds, 1 rotatable bond, and 17 aromatic bonds.",Nc1cc(-c2ccc3ncccc3c2)ccc1Cl FunctionalGroup,There is a molecule composed of and 1 benzene ring group.,Cc1cccc(OCc2ncc(C(=O)[O-])o2)c1 AddComponent,Please add a hydroxyl to the molecule Cc1c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3ccc(C(=O)Nc4ccc(F)cc4F)cc3)CC2)cccc1C(=O)NC1CCCC1.,O=C(CCNC(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)NC3CCCC3)c2CO)CC1)Nc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 -SubComponent,Please substitute a Cc1c(C(=O)N2CCN(C(=O)Nc3ccc(Br)cc3)C(C)C2)cnn1-c1nc(-c2ccc3ccccc3c2)cs1 in the molecule halo with a aldehyde.,CC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cnn(-c4nc(-c5ccc6ccccc6c5)cs4)c3C)CC2C)cc1 -DelComponent,Please remove a CC(C)=CC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C from the molecule hydroxyl.,CC(C)=CC(=O)C(CC[N+](C)(C)C)C(=O)[O-] +SubComponent,Please substitute a halo in the molecule Cc1c(C(=O)N2CCN(C(=O)Nc3ccc(Br)cc3)C(C)C2)cnn1-c1nc(-c2ccc3ccccc3c2)cs1 with a aldehyde.,CC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3cnn(-c4nc(-c5ccc6ccccc6c5)cs4)c3C)CC2C)cc1 +DelComponent,Please remove a hydroxyl from the molecule CC(C)=CC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C.,CC(C)=CC(=O)C(CC[N+](C)(C)C)C(=O)[O-] LogP,Optimize the molecule O=C(OCCCc1nc(-c2cccnc2)no1)c1cn[nH]c1-c1ccccc1 to have a lower LogP value.,O=C(OCCCc1nc(-c2cccnc2)no1)c1cn[nH]c1 MR,Optimize the molecule NS(=O)(=O)c1cc(C(=O)NN(CC2CCCC2)c2ccccc2)ccc1Cl to have a lower MR value.,N#Cc1ccc(C(=O)NN(CC2CCCC2)c2ccccc2)cc1S(N)(=O)=O QED,Modify the molecule CCCc1nc(=S)cc(-c2cccc(C#N)c2)[nH]1 to have a lower QED value.,CCCc1nc(=S)cc(-c2cccc(C#N)c2-c2ccccc2)[nH]1 @@ -16113,7 +16113,7 @@ AtomNum,"Please generate a molecule with 17 carbon atoms, 6 oxygen atoms, and 1 BondNum,"There is a molecule with 17 single bonds, 1 double bond, 4 rotatable bonds, and 17 aromatic bonds.",O=C(c1ccccc1)c1c2c(c(-c3ccccc3)n1C1CCCCC1)CCCCCC2 FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 amide group, 1 nitrile group, and 1 sulfide group.",Cc1ccc(Cc2cnc(NC(=O)CN(C)c3ccc(C#N)cn3)s2)cc1 AddComponent,Please add a nitrile to the molecule NC(=O)C1CCN(C(=O)C2COCC2[NH3+])C1.,N#CC1(C(=O)N2CCC(C(N)=O)C2)COCC1[NH3+] -SubComponent,Modify the molecule hydroxyl by substituting a CCCCCCCC=CC1OC1(O)C#CC(O)CC with a carboxyl.,CCCCCCCC=CC1OC1(C#CC(O)CC)C(=O)[OH] +SubComponent,Modify the molecule CCCCCCCC=CC1OC1(O)C#CC(O)CC by substituting a hydroxyl with a carboxyl.,CCCCCCCC=CC1OC1(C#CC(O)CC)C(=O)[OH] DelComponent,Remove a amide from the molecule Cc1cccc2c1N(C(C)C)C(=O)C2=O.,Cc1cccc(C(C)C)c1O LogP,Modify the molecule COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc(C(=O)OC)c1 to have a higher LogP value.,COC(=O)c1cc(NC(=O)COc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2C)cc(C(=O)OC)c1 MR,Please optimize the molecule Cc1ccc(CNC(=O)c2ccccc2Br)cc1 to have a higher MR value.,Cc1ccc(CNC(=O)c2ccccc2Br)cc1O @@ -16122,7 +16122,7 @@ AtomNum,"Please generate a molecule with 13 carbon atoms, 2 oxygen atoms, and 2 BondNum,"Please generate a molecule composed of 15 single bonds, 4 rotatable bonds, and 6 aromatic bonds.",CCC1CCN(c2ncc(Br)cc2C[NH2+]C(C)(C)C)C1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, and 1 amine group.",CCc1cc(-c2noc(-c3cc(C)nc(NC(C)C)n3)n2)cc(C)c1CCC(=O)NCC[NH3+] AddComponent,Add a amine to the molecule CC(Oc1ccccc1)c1nc2ccc(N3CCNCC3S(=O)(=O)c3ccccc3)cc2n1Cc1ccc(Cl)cc1.,CC(Oc1ccc(N)cc1)c1nc2ccc(N3CCNCC3S(=O)(=O)c3ccccc3)cc2n1Cc1ccc(Cl)cc1 -SubComponent,Please substitute a Cc1nc(-n2ccc(OCc3ccc(C(F)(F)F)nc3)cc2=O)sc1C(=O)NCc1ccccc1 in the molecule halo with a thiol.,Cc1nc(-n2ccc(OCc3ccc(C(F)(F)S)nc3)cc2=O)sc1C(=O)NCc1ccccc1 +SubComponent,Please substitute a halo in the molecule Cc1nc(-n2ccc(OCc3ccc(C(F)(F)F)nc3)cc2=O)sc1C(=O)NCc1ccccc1 with a thiol.,Cc1nc(-n2ccc(OCc3ccc(C(F)(F)S)nc3)cc2=O)sc1C(=O)NCc1ccccc1 DelComponent,Remove a halo from the molecule COC1(C(=O)c2occc2Br)CCC(C)(C)CC1.,COC1(C(=O)c2ccco2)CCC(C)(C)CC1 LogP,Please modify the molecule CCCCCCCOc1ccc(C2CCC(c3ccc(C)cc3F)OC2)c(F)c1F to decrease its LogP value.,CCCCCCCOc1ccc(C2CCC(c3ccc(C)cc3NO)OC2)c(F)c1F MR,Please optimize the molecule CCOC(=O)c1cc(N(C)C(C)(C)CC)ncc1N to have a higher MR value.,CCC(C)(C)N(C)c1cc(C(=O)OC(C)c2ccccc2)c(N)cn1 @@ -16132,7 +16132,7 @@ BondNum,"Please generate a molecule composed of 15 single bonds, 3 double bonds, FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 amide group, 1 nitro group, and 2 halo groups.",CCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C AddComponent,Please add a hydroxyl to the molecule O=C(Nc1ccc(Oc2ccccc2)cc1)OCCc1ccccc1Br.,O=C(Nc1ccc(Oc2ccccc2)c(O)c1)OCCc1ccccc1Br SubComponent,Substitute a halo in the molecule O=C(CN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2)Sc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 with a thiol.,O=C(CN1C(=O)C(=Cc2ccc(C(F)(F)S)cc2)Sc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 -DelComponent,Modify the molecule amide by removing a CN(CCc1cccc2ccccc12)C(=O)CCC1CC[NH2+]CC1.,CC(CCc1cccc2ccccc12)C1CC[NH2+]CC1 +DelComponent,Modify the molecule CN(CCc1cccc2ccccc12)C(=O)CCC1CC[NH2+]CC1 by removing a amide.,CC(CCc1cccc2ccccc12)C1CC[NH2+]CC1 LogP,Modify the molecule COc1cc(Cl)c(C)cc1N1C(=O)C(Nc2cccc(N(C)C)c2)=C(Sc2ccc(Cl)cc2)C1=O to have a lower LogP value.,COc1cc(Cl)c(C)cc1N1C(=O)C(Nc2cc(N(C)C)ccc2O)=C(Sc2ccc(Cl)cc2)C1=O MR,Please modify the molecule CC(=O)CC(=O)Nc1ccccc1O to decrease its MR value.,CC(=O)c1ccccc1O QED,Please modify the molecule CCSCC(C)n1c(=S)[nH]c2ccc(F)cc21 to decrease its QED value.,CCSCC(C)n1c(=S)[nH]c2ccc(S)cc21 @@ -16149,8 +16149,8 @@ AtomNum,"There is a molecule with 35 carbon atoms, and 4 oxygen atoms.",CCCCCCCC BondNum,"Please generate a molecule composed of 9 single bonds, 2 double bonds, 7 rotatable bonds, and 24 aromatic bonds.",O=C([O-])c1ccc(Oc2ccc(Oc3ccccc3-c3ccccc3)cc2)cc1C(=O)[O-] FunctionalGroup,Please generate a molecule consisting and 4 hydroxyl groups.,CC(CCOC1OC(CO)C(O)C(O)C1O)(C(=O)[O-])C(=O)[O-] AddComponent,Please add a benzene ring to the molecule CS(=O)(=O)CCNC(=O)c1cccs1.,CS(=O)(=O)CCNC(=O)c1sccc1-c1ccccc1 -SubComponent,Modify the molecule halo by substituting a CC[NH2+]Cc1ccccc1NS(=O)(=O)c1cncc(Br)c1 with a hydroxyl.,CC[NH2+]Cc1ccccc1NS(=O)(=O)c1cncc(O)c1 -DelComponent,Remove a COC(=O)N1CCCCC1C(N)=[NH+]O from the molecule hydroxyl.,COC(=O)N1CCCCC1C(=[NH+])N +SubComponent,Modify the molecule CC[NH2+]Cc1ccccc1NS(=O)(=O)c1cncc(Br)c1 by substituting a halo with a hydroxyl.,CC[NH2+]Cc1ccccc1NS(=O)(=O)c1cncc(O)c1 +DelComponent,Remove a hydroxyl from the molecule COC(=O)N1CCCCC1C(N)=[NH+]O.,COC(=O)N1CCCCC1C(=[NH+])N LogP,Please optimize the molecule Clc1ccc(-c2noc(C3CCC[NH2+]C3)n2)cc1Br to have a lower LogP value.,Clc1ccc(-c2noc(C3CCC[NH2+]C3)n2)cc1 MR,Modify the molecule O=[N+]([O-])c1ccc(C2CCN3NC=CC3[NH2+]2)o1 to increase its MR value.,O=[N+]([O-])c1ccc(C2CC(O)N3NC=CC3[NH2+]2)o1 QED,Please optimize the molecule CCCCOCCC(C[NH2+]C(C)(C)C)c1cccc(F)c1 to have a higher QED value.,CCCCOCCC(C[NH2+]C(C)(C)C)c1cccc(C#N)c1 @@ -16158,8 +16158,8 @@ AtomNum,"The molecule contains 20 carbon atoms, 2 oxygen atoms, 9 nitrogen atoms BondNum,"Please generate a molecule with 11 single bonds, 2 double bonds, 4 rotatable bonds, and 18 aromatic bonds.",O=S(=O)([O-])C(c1ccc(Cl)cc1)(c1ccc(Cl)cc1Cl)c1cc(O)cc(O)c1Cl FunctionalGroup,"There is a molecule with 2 benzene ring groups, and 2 hydroxyl groups.",COc1ccc(CC[NH2+]CCc2ccc(O)cc2)cc1O AddComponent,Add a benzene ring to the molecule Cc1cc(-n2cccn2)ccc1OCc1c(Cl)cccc1-n1nnn(C)c1=O.,Cc1cc(-n2cccn2)ccc1OC(c1ccccc1)c1c(Cl)cccc1-n1nnn(C)c1=O -SubComponent,Substitute a CC(Cl)CCCc1cccc(F)c1F in the molecule halo with a thiol.,CC(S)CCCc1cccc(F)c1F -DelComponent,Please remove a Cc1nc(CN(C)C(=O)c2oc(COc3ccccc3)cc2C)no1 from the molecule benzene ring.,Cc1nc(CN(C)C(=O)c2oc(CO)cc2C)no1 +SubComponent,Substitute a halo in the molecule with a thiol.,CC(S)CCCc1cccc(F)c1F +DelComponent,Please remove a benzene ring from the molecule Cc1nc(CN(C)C(=O)c2oc(COc3ccccc3)cc2C)no1.,Cc1nc(CN(C)C(=O)c2oc(CO)cc2C)no1 LogP,Modify the molecule Cc1cc(CCC([NH3+])C2CCc3ccccc3C2)ccc1O to have a higher LogP value.,Cc1cc(CCC([NH3+])C2CCc3ccccc3C2)ccc1NO MR,Modify the molecule CC1(CNc2ccc(Cl)cn2)CCCCC1 to increase its MR value.,CC1(CNc2ccc(NO)cn2)CCCCC1 QED,Modify the molecule Cc1oc(-c2cccs2)nc1C(=O)NNC(=O)c1cc(Cl)ccc1O to decrease its QED value.,Cc1oc(-c2cccs2)nc1C(=O)NNC(=O)c1cc(Cl)ccc1NO @@ -16176,7 +16176,7 @@ AtomNum,"The molecule is composed of 9 carbon atoms, 2 nitrogen atoms, and 1 sul BondNum,"The molecule is composed of 6 single bonds, 1 double bond, 2 rotatable bonds, and 16 aromatic bonds.",Cc1cc2ncn(-c3nc(N)ccc3[N+](=O)[O-])c2cc1C FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 halo group, 1 sulfide group, and 1 sulfone group.",CC(C)(C)c1ccc(S(=O)(=O)N2CC3C(CN(C(=O)Oc4ccc(F)s4)c4ccc(N5CCOCC5)nc4)C3C2)cc1 AddComponent,Add a amine to the molecule O=Cc1c[nH+]c2n1CCNC2.,NC1Cn2c(C=O)c[nH+]c2CN1 -SubComponent,Please substitute a CC(C)CCC(C)CC(C)Cl in the molecule halo with a nitrile.,CC(C)CCC(C)CC(C)C#N +SubComponent,Please substitute a halo in the molecule CC(C)CCC(C)CC(C)Cl with a nitrile.,CC(C)CCC(C)CC(C)C#N DelComponent,Remove a halo from the molecule COc1ccc(C(Cl)c2ccc(Cl)cc2Cl)c(Cl)c1.,COc1ccc(C(Cl)c2ccc(Cl)cc2)c(Cl)c1 LogP,Modify the molecule NNC(c1cccc(Cl)c1)c1ccc2ncccc2c1 to have a lower LogP value.,NNC(c1ccccc1)c1ccc2ncccc2c1 MR,Modify the molecule c1ccc(CCCCCn2ccnc2)cc1 to have a lower MR value.,CCCCCn1ccnc1 @@ -16204,7 +16204,7 @@ BondNum,"There is a molecule with 20 single bonds, 2 double bonds, 8 rotatable b FunctionalGroup,"There is a molecule with 2 benzene ring groups, 2 amine groups, and 1 sulfone group.",COc1ccc(S(=O)(=O)Nc2ccc(N3C=[NH+]c4occc4C3[NH3+])cc2)cc1 AddComponent,Please add a hydroxyl to the molecule COc1ccc(CC2COc3ccccc3C[NH2+]2)cc1.,COc1ccc(CC2COc3ccc(O)cc3C[NH2+]2)cc1 SubComponent,Please substitute a halo in the molecule COCC(O)CNC(=O)NCC1(c2ccc(F)cc2Cl)CC1 with a aldehyde.,CC(=O)c1ccc(C2(CNC(=O)NCC(O)COC)CC2)c(Cl)c1 -DelComponent,Modify the molecule benzene ring by removing a Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2[NH2+]C(C(=O)[O-])CS2)c1.,Cc1ocnc1CCOc1cccc(C2[NH2+]C(C(=O)[O-])CS2)c1 +DelComponent,Modify the molecule Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2[NH2+]C(C(=O)[O-])CS2)c1 by removing a benzene ring.,Cc1ocnc1CCOc1cccc(C2[NH2+]C(C(=O)[O-])CS2)c1 LogP,Optimize the molecule CC(C)(C)OC(=O)N1CCCC(COCC(=O)Nc2cccc(-c3nnco3)c2)C1 to have a lower LogP value.,CC(C)(C)OC(=O)N1CCCC(COCC(=O)Nc2nnco2)C1 MR,Optimize the molecule CC(C)NC(=O)C1=C(OC(C)C)C2Oc3c(O)ccc4c3C23CC[NH+](CC2CC2)C(C4)C3(O)C1 to have a higher MR value.,CC(C)NC(=O)C1=C(OC(C)C)C2Oc3c(Br)ccc4c3C23CC[NH+](CC2CC2)C(C4)C3(O)C1 QED,Please optimize the molecule Cc1ccc(OCC(=O)NNC(=O)COc2ccc(OCc3ccccc3)cc2)cc1C to have a higher QED value.,Cc1ccc(OCC(=O)NOc2ccc(OCc3ccccc3)cc2)cc1C @@ -16221,8 +16221,8 @@ AtomNum,"Please generate a molecule with 10 carbon atoms, 1 oxygen atom, 4 nitro BondNum,"There is a molecule with 11 single bonds, 3 double bonds, 4 rotatable bonds, and 16 aromatic bonds.",COc1ccc(Br)cc1C=CC(=O)NC(=S)Nc1nc2cc(Cl)c(C)cc2s1 FunctionalGroup,"The molecule has 2 benzene ring groups, 1 nitro group, 1 halo group, and 1 sulfide group.",Cc1ccc(N=Nc2c(C)[nH]n(-c3nc(-c4ccc(Br)cc4)cs3)c2=O)cc1[N+](=O)[O-] AddComponent,Please add a hydroxyl to the molecule CCC(CCCSc1ccc(C)c(C)c1)([NH2+]C)C(=O)[O-].,CCC(CCCSc1ccc(C)c(C)c1)([NH2+]CO)C(=O)[O-] -SubComponent,Modify the molecule halo by substituting a COC(=O)C(C(C)C)n1c(C(C)Cl)nc2ccc(F)cc21 with a nitro.,COC(=O)C(C(C)C)n1c(C(C)NO)nc2ccc(F)cc21 -DelComponent,Remove a CC(C)C(C)C([NH3+])Cc1cccc(C(F)(F)F)c1 from the molecule halo.,CC(C)C(C)C([NH3+])Cc1cccc(C(F)F)c1 +SubComponent,Modify the molecule COC(=O)C(C(C)C)n1c(C(C)Cl)nc2ccc(F)cc21 by substituting a halo with a nitro.,COC(=O)C(C(C)C)n1c(C(C)NO)nc2ccc(F)cc21 +DelComponent,Remove a halo from the molecule CC(C)C(C)C([NH3+])Cc1cccc(C(F)(F)F)c1.,CC(C)C(C)C([NH3+])Cc1cccc(C(F)F)c1 LogP,Modify the molecule c1cc(N2CC3(C[NH2+]C3)C2)cc(C2CC2)[nH+]1 to have a lower LogP value.,OC1N(c2cc[nH+]c(C3CC3)c2)CC12C[NH2+]C2 MR,Modify the molecule C=C1OC(C(O)C[NH2+]CC(O)C2CCc3cc(F)ccc3O2)CCC1=CC(F)=CC to have a higher MR value.,CC(=O)c1ccc2c(c1)CCC(C(O)C[NH2+]CC(O)C1CCC(=CC(F)=CC)C(=C)O1)O2 QED,Please modify the molecule N#Cc1cc(C(F)(F)F)ccc1N1CC(S(=O)(=O)NC2CCCC2)C1 to decrease its QED value.,N#Cc1cc(C(F)(F)F)ccc1N1CC(S)(S(=O)(=O)NC2CCCC2)C1 @@ -16230,7 +16230,7 @@ AtomNum,"The molecule is composed of 10 carbon atoms, 1 oxygen atom, and 3 nitro BondNum,"Please generate a molecule composed of 13 single bonds, 1 double bond, 5 rotatable bonds, and 6 aromatic bonds.",Cc1ccccc1C1CC1C(=O)N(C)CCC(C)O FunctionalGroup,"There is a molecule composed of 1 amine group, and 1 halo group.",C[NH+]1CC(CNc2ncc(I)cn2)C1 AddComponent,Please add a amine to the molecule CC(C)(C)c1nnsc1C([NH3+])C1CCCC(S(C)(=O)=O)C1.,CC(C)(CN)c1nnsc1C([NH3+])C1CCCC(S(C)(=O)=O)C1 -SubComponent,Please substitute a CCC(O)Cc1nc(C23CC4CC(CC(C4)C2)C3)no1 in the molecule hydroxyl with a thiol.,CCC(S)Cc1nc(C23CC4CC(CC(C4)C2)C3)no1 +SubComponent,Please substitute a hydroxyl in the molecule CCC(O)Cc1nc(C23CC4CC(CC(C4)C2)C3)no1 with a thiol.,CCC(S)Cc1nc(C23CC4CC(CC(C4)C2)C3)no1 DelComponent,Remove a amide from the molecule Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC([NH+]3CCN(C)CC3)CC2)cc2[nH]c(C(F)(F)F)nc12.,Cc1cc(C2CCC([NH+]3CCN(C)CC3)CC2OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)cc2[nH]c(C(F)(F)F)nc12 LogP,Optimize the molecule CCC([NH2+]C(C)C(C)(C)C)c1cccc([N+](=O)[O-])c1 to have a lower LogP value.,CCC([NH2+]C(C)C(C)(C)C)c1cc(O)cc([N+](=O)[O-])c1 MR,Please optimize the molecule Nc1ccc2sc(C(=O)NCCC(F)(F)F)cc2c1 to have a lower MR value.,Nc1ccc2sc(C(=O)NCCC(F)F)cc2c1 @@ -16249,7 +16249,7 @@ BondNum,"Please generate a molecule with 10 single bonds, 4 rotatable bonds, and FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 3 amine groups, and 1 halo group.",Nc1ccc(F)cc1CNc1nc(NC2CCC([NH3+])CC2)nc2c1ncn2C1CCCCC1 AddComponent,Please add a hydroxyl to the molecule CCN(CC)C(=O)c1ccc(CCC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)[O-])cc1.,CCN(CC)C(=O)c1ccc(CCC(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)[O-])cc1O SubComponent,Substitute a halo in the molecule CC[NH+](CC)C(CNC(=O)C1C[NH2+]C1)c1ccc(C(F)(F)F)cc1 with a hydroxyl.,CC[NH+](CC)C(CNC(=O)C1C[NH2+]C1)c1ccc(C(O)(F)F)cc1 -DelComponent,Modify the molecule halo by removing a CC([NH3+])c1ccc([N+](=O)[O-])cc1Cl.,CC([NH3+])c1ccc([N+](=O)[O-])cc1 +DelComponent,Modify the molecule CC([NH3+])c1ccc([N+](=O)[O-])cc1Cl by removing a halo.,CC([NH3+])c1ccc([N+](=O)[O-])cc1 LogP,Optimize the molecule CCc1nn(C)c(CC(CCl)(CCl)C2CCCC2)c1Br to have a lower LogP value.,CC(=O)CC(CCl)(Cc1c(Br)c(CC)nn1C)C1CCCC1 MR,Modify the molecule CCCN(CCC)C(=O)c1cccc(OC(C)c2ccc(Cl)cc2)c1 to decrease its MR value.,CCCN(CCC)C(=O)c1cccc(OC(C)c2ccc(C#N)cc2)c1 QED,Modify the molecule CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OCC)c(OC)c3)c(=O)n2C1c1cc(OC)c(OC)cc1Br to have a higher QED value.,CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OCC)c(C(=O)[OH])c3)c(=O)n2C1c1cc(OC)c(OC)cc1Br @@ -16266,7 +16266,7 @@ AtomNum,"The molecule is composed of 14 carbon atoms, 1 oxygen atom, 3 nitrogen BondNum,"The molecule contains 13 single bonds, 1 double bond, 4 rotatable bonds, and 18 aromatic bonds.",O=C(Nc1cccc(Cl)c1)Nc1cccc(-c2nccnc2N2CCCCC2)c1 FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, 1 ketone group, 1 ester group, 1 nitro group, 2 halo groups, 1 thioether group, and 1 sulfide group.",CSc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] AddComponent,Please add a carboxyl to the molecule NC(=O)C1CCN(c2ncccc2C(=O)N2CCc3ccccc32)C1.,NC(=O)C1CN(c2ncccc2C(=O)N2CCc3ccccc32)CC1C(=O)O -SubComponent,Modify the molecule halo by substituting a O=C([O-])c1nnsc1COc1cccc(C(F)(F)F)c1 with a nitrile.,N#CC(F)(F)c1cccc(OCc2snnc2C(=O)[O-])c1 +SubComponent,Modify the molecule O=C([O-])c1nnsc1COc1cccc(C(F)(F)F)c1 by substituting a halo with a nitrile.,N#CC(F)(F)c1cccc(OCc2snnc2C(=O)[O-])c1 DelComponent,Remove a halo from the molecule COc1cc2c(cc1C=Nc1ccc(F)cc1F)C(C)=CC(C)(C)N2C.,COc1cc2c(cc1C=Nc1ccc(F)cc1)C(C)=CC(C)(C)N2C LogP,Optimize the molecule COc1ccc(C(=O)NCC(C)C)cc1NC(=O)CCNC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)Nc3ccccc3F)cc2C)CC1 to have a lower LogP value.,COc1ccc(C(=O)NCC(C)C)cc1NC(=O)CCNC(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2C)CC1 MR,Please optimize the molecule Nc1cc(C(=O)[O-])nn1C12CC3CC(CC(C3)C1)C2 to have a higher MR value.,Nc1cc(C(=O)[O-])nn1C12CC3CC(CC(C3)C1N)C2 @@ -16285,7 +16285,7 @@ BondNum,"The molecule is composed of 16 single bonds, 3 double bonds, 2 rotatabl FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 hydroxyl group, and 2 amide groups.",[NH3+]C(Cc1ccccc1)C(=O)NC1CCN(O)C1=O AddComponent,Modify the molecule Cc1nn(C)c(C)c1NC(=O)N1CCCC2(CCCCC2)CC1 by adding a amine.,Cc1nn(C)c(C)c1NC(=O)N1CCCC2(CCCCC2)CC1N SubComponent,Please substitute a halo in the molecule O=c1nc[nH]c2c1[nH]c1cccc(Cl)c12 with a aldehyde.,CC(=O)c1cccc2[nH]c3c(=O)nc[nH]c3c12 -DelComponent,Modify the molecule benzene ring by removing a CCOc1ccc(-c2cc(NC(=O)c3cccc(F)c3)c(C(=O)OC)s2)cc1.,CCOc1ccc(-c2cc(NC(=O)F)c(C(=O)OC)s2)cc1 +DelComponent,Modify the molecule CCOc1ccc(-c2cc(NC(=O)c3cccc(F)c3)c(C(=O)OC)s2)cc1 by removing a benzene ring.,CCOc1ccc(-c2cc(NC(=O)F)c(C(=O)OC)s2)cc1 LogP,Modify the molecule Cc1ccc(C)n1CCNC(=O)c1ccc2nc[nH]c2c1 to have a lower LogP value.,Cc1ccc(C)n1CCNC(=O)c1cc(N)c2nc[nH]c2c1 MR,Modify the molecule COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 to decrease its MR value.,COc1ccccc1C(=O)NC(=S)c1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 QED,Modify the molecule COCc1cc(C)nc(OCC(=O)NN=Cc2cc(C)n(-c3ccccc3C)c2C)c1C#N to decrease its QED value.,COCc1cc(C)nc(OC(C#N)C(=O)NN=Cc2cc(C)n(-c3ccccc3C)c2C)c1C#N @@ -16294,7 +16294,7 @@ BondNum,"The molecule consists of 10 single bonds, 1 double bond, 2 rotatable bo FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 amide group, 1 halo group, 2 thioether groups, and 1 sulfide group.",CCc1ccc(CNC(=O)CCSCc2ccccc2F)cc1 AddComponent,Add a carboxyl to the molecule CCCCCCCCCCCCCCCCCC(OC(C)=O)C1CC(OC(C)=O)C(CSc2ccccc2)O1.,CCCCCCCCCCCCCCCC(CC(OC(C)=O)C1CC(OC(C)=O)C(CSc2ccccc2)O1)C(=O)O SubComponent,Substitute a halo in the molecule CCCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl with a nitro.,CCCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1NO -DelComponent,Please remove a CC1(C)CCC([NH2+]C2CCCNC2)CC1 from the molecule amine.,CC1(C)CCC([NH2+]C2CCCC2)CC1 +DelComponent,Please remove a amine from the molecule CC1(C)CCC([NH2+]C2CCCNC2)CC1.,CC1(C)CCC([NH2+]C2CCCC2)CC1 LogP,Modify the molecule CN(C)C(=O)N1CCc2cc(Cc3c[nH]c(=O)c(Cl)c3OCc3ccc(F)cc3F)ccc21 to decrease its LogP value.,CN(C)C(=O)N1CCc2cc(Cc3c[nH]c(=O)c(Cl)c3OCc3ccccc3F)ccc21 MR,Modify the molecule N#CC1(Cc2ccsc2)CCc2ccccc21 to decrease its MR value.,c1ccc2c(c1)CCC2Cc1ccsc1 QED,Please optimize the molecule CCCCCC#CC=NNc1ccc(F)c(Cl)c1 to have a lower QED value.,CCCCCC#CC=NNc1ccc(F)cc1 @@ -16302,7 +16302,7 @@ AtomNum,"There is a molecule with 42 carbon atoms, and 2 sulfur atoms.",c1ccc2cc BondNum,"There is a molecule consisting of 7 single bonds, 4 rotatable bonds, and 6 aromatic bonds.",CC([NH3+])CCSc1ccc(F)cc1 FunctionalGroup,There is a molecule consisting of and 1 hydroxyl group.,CC(C)Cn1ncnc1CC(O)COC(C)C AddComponent,Modify the molecule CN(C)c1cc[nH+]cc1NCc1ccc(F)c(Br)c1 by adding a benzene ring.,CN(C)c1cc(-c2ccccc2)[nH+]cc1NCc1ccc(F)c(Br)c1 -SubComponent,Please substitute a NC(=O)c1cccn2c(Cl)c[nH+]c12 in the molecule halo with a thiol.,NC(=O)c1cccn2c(S)c[nH+]c12 +SubComponent,Please substitute a halo in the molecule NC(=O)c1cccn2c(Cl)c[nH+]c12 with a thiol.,NC(=O)c1cccn2c(S)c[nH+]c12 DelComponent,Modify the molecule CN(C)c1cc(C(=O)NCc2ccccc2)nc2ccnn12 by removing a benzene ring.,CNC(=O)c1cc(N(C)C)n2nccc2n1 LogP,Please optimize the molecule CC(CC(=O)[O-])CC(=O)NC(=O)NCC(C)(C)S(C)(=O)=O to have a lower LogP value.,CC(CC(=O)[O-])C(=O)NCC(C)(C)S(C)(=O)=O MR,Please optimize the molecule CC12CCC(O)CC1=CCC1C2CCC2(C)C(C(=O)C=CO)CCC12 to have a higher MR value.,CC12CCC(O)CC1=CCC1C2CCC2(C)C(C(=O)C=CO)CCC12N @@ -16311,8 +16311,8 @@ AtomNum,"The molecule is composed of 30 carbon atoms, 8 oxygen atoms, 4 nitrogen BondNum,"The molecule has 45 single bonds, 1 double bond, 12 rotatable bonds, and 12 aromatic bonds.",O=C(Cl)c1c(F)c(F)c(-c2c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c2F)c(F)c1F FunctionalGroup,"The molecule consists of 1 benzene ring group, 1 amide group, 2 amine groups, and 2 halo groups.",Cc1cc(NN)c(C(=O)Nc2cc(Cl)c(C)cc2Br)cn1 AddComponent,Modify the molecule CCCCCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1 by adding a nitrile.,CCCCCOc1ccc(CSCCNC(=S)Nc2ccccc2C#N)cc1 -SubComponent,Please substitute a O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCC[NH+]7CCCC7)c6)nccc5[nH]4)c3c2)c1)C1CC1 in the molecule halo with a thiol.,O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(S)cc(OCC[NH+]7CCCC7)c6)nccc5[nH]4)c3c2)c1)C1CC1 -DelComponent,Remove a CCOc1ccc(CNc2ccc(C(F)(F)F)nc2)cc1 from the molecule amine.,CCOc1ccc(Cc2ccc(C(F)(F)F)nc2)cc1 +SubComponent,Please substitute a halo in the molecule O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(OCC[NH+]7CCCC7)c6)nccc5[nH]4)c3c2)c1)C1CC1 with a thiol.,O=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(S)cc(OCC[NH+]7CCCC7)c6)nccc5[nH]4)c3c2)c1)C1CC1 +DelComponent,Remove a amine from the molecule CCOc1ccc(CNc2ccc(C(F)(F)F)nc2)cc1.,CCOc1ccc(Cc2ccc(C(F)(F)F)nc2)cc1 LogP,Modify the molecule CCc1cc(N(CCCl)C2CCCCC2)ncn1 to decrease its LogP value.,CCc1cc(N(CC)C2CCCCC2)ncn1 MR,Modify the molecule C=CCC(OC(=O)c1ccccc1)C(C)OCc1ccc(OC)cc1 to increase its MR value.,C=CC(N)C(OC(=O)c1ccccc1)C(C)OCc1ccc(OC)cc1 QED,Modify the molecule CC(C)=CCCC#CCCOC1CCCCO1 to increase its QED value.,CC(C)=C(CCC#CCCOC1CCCCO1)c1ccccc1 @@ -16320,8 +16320,8 @@ AtomNum,"There is a molecule with 17 carbon atoms, 3 oxygen atoms, and 3 nitroge BondNum,"There is a molecule composed of 5 single bonds, 2 double bonds, 4 rotatable bonds, and 11 aromatic bonds.",O=C([O-])CCC(=O)c1ccnc2ccccc12 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 ester group, 2 amide groups, and 1 nitro group.",CCN(CC)C(=O)c1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c1 AddComponent,Please add a hydroxyl to the molecule N#Cc1[nH]cc(C[NH3+])c(=O)c1C(F)F.,N#Cc1[nH]cc(C([NH3+])O)c(=O)c1C(F)F -SubComponent,Modify the molecule hydroxyl by substituting a CNC(=O)C(C)[NH2+]CC(O)c1cccc(OC)c1 with a nitrile.,CNC(=O)C(C)[NH2+]CC(C#N)c1cccc(OC)c1 -DelComponent,Please remove a Cc1cccc(N)c1C1CCC(C)CC1 from the molecule benzene ring.,CC1CCC(C)(N)CC1 +SubComponent,Modify the molecule CNC(=O)C(C)[NH2+]CC(O)c1cccc(OC)c1 by substituting a hydroxyl with a nitrile.,CNC(=O)C(C)[NH2+]CC(C#N)c1cccc(OC)c1 +DelComponent,Please remove a benzene ring from the molecule Cc1cccc(N)c1C1CCC(C)CC1.,CC1CCC(C)(N)CC1 LogP,Optimize the molecule CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1 to have a higher LogP value.,CCCCc1c(C)cc2nc3ccccc3n2c1-n1ccnc1 MR,Please optimize the molecule Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c12 to have a higher MR value.,Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3cccc(S(=O)(=O)N4CCC(O)C4)c3)c12 QED,Modify the molecule Cc1cccnc1N1CC[NH2+]CC1C(=O)N(C)C to have a lower QED value.,CCC1[NH2+]CCN1c1ncccc1C @@ -16329,7 +16329,7 @@ AtomNum,"There is a molecule consisting of 16 carbon atoms, 1 oxygen atom, and 3 BondNum,"The molecule has 12 single bonds, 6 rotatable bonds, and 6 aromatic bonds.",CC([NH2+]CC(C)(C)CCO)c1cc(Br)ccc1F FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 sulfide group.",c1ccc(-c2nnc3sc(C4CC5CCC4[NH2+]5)nn23)cc1 AddComponent,Modify the molecule CC1(C)C=CC(=O)c2cc3c(cc21)OCO3 by adding a aldehyde.,CC1(C)C(CC=O)=CC(=O)c2cc3c(cc21)OCO3 -SubComponent,Substitute a CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)N(C)C)ccc3Cl)CC2)cc1Cl in the molecule halo with a nitro.,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)N(C)C)ccc3NO)CC2)cc1Cl +SubComponent,Substitute a halo in the molecule with a nitro.,CC(=O)Nc1ccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)N(C)C)ccc3NO)CC2)cc1Cl DelComponent,Please remove a amide from the molecule Cn1nc(CC(=O)N2CCN(c3cccnn3)CC2)c2ccccc2c1=O.,Cn1nc(C2CCN(c3cccnn3)C2)c2ccccc2c1=O LogP,Please modify the molecule COc1cc2c(cc1OC)C(O)(CNC(=O)C(C)=Cc1cccs1)CC2 to increase its LogP value.,COc1cc2c(cc1OC)C(O)(CNC(=O)C(C)=Cc1sccc1S)CC2 MR,Please modify the molecule Cc1cc(CCCC[NH2+]CC(C)C)n(C)n1 to increase its MR value.,Cc1cc(CCCC[NH2+]C(O)C(C)C)n(C)n1 @@ -16338,8 +16338,8 @@ AtomNum,"Please generate a molecule with 9 carbon atoms, 5 nitrogen atoms, and 1 BondNum,"There is a molecule consisting of 14 single bonds, 1 double bond, 4 rotatable bonds, and 11 aromatic bonds.",Cc1ccc(Cl)c(OCC(=O)N2CCC(c3ccnn3C)CC2)c1 FunctionalGroup,"There is a molecule consisting of 3 amide groups, 3 thioether groups, 1 thiol group, and 1 sulfide group.",CSCCC(NC(=O)C(CS)NC(=O)C(C)NC(=O)C[NH3+])C(=O)[O-] AddComponent,Modify the molecule CC1OCCN(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)C1C by adding a hydroxyl.,CC1OCCN(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC(O)C3)cc2)C1C -SubComponent,Modify the molecule hydroxyl by substituting a CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(O)CCc1ccccc1 with a nitrile.,CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(C#N)CCc1ccccc1 -DelComponent,Modify the molecule halo by removing a CC(=O)NCc1ccc(S(=O)(=O)Oc2cccc(Cl)c2Cl)s1.,CC(=O)NCc1ccc(S(=O)(=O)Oc2cccc(Cl)c2)s1 +SubComponent,Modify the molecule CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(O)CCc1ccccc1 by substituting a hydroxyl with a nitrile.,CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(C#N)CCc1ccccc1 +DelComponent,Modify the molecule CC(=O)NCc1ccc(S(=O)(=O)Oc2cccc(Cl)c2Cl)s1 by removing a halo.,CC(=O)NCc1ccc(S(=O)(=O)Oc2cccc(Cl)c2)s1 LogP,Modify the molecule N#Cc1ccccc1-c1ccc(C[NH+]2CCC(O)C2)cc1 to have a higher LogP value.,N#Cc1ccccc1-c1ccc(C[NH+]2CCC(O)C2)cc1-c1ccccc1 MR,Modify the molecule CC(C)(C)OC(=O)C[NH+](C1CCCCC1)C1CC(C[NH+]2CCC(CCCc3ccc(F)c(F)c3)CC2)C(c2ccccc2)C1 to have a higher MR value.,CC(C)(C)OC(=O)C[NH+](C1CCCCC1)C1CC(C[NH+]2CCC(O)(CCCc3ccc(F)c(F)c3)CC2)C(c2ccccc2)C1 QED,Modify the molecule C[NH2+]CC(=O)N1CCN2C(=O)N(CC(N)=O)C(=O)C2C1 to have a lower QED value.,C[NH2+]CC(=O)N1CCN2C(=O)NC(=O)C2C1 @@ -16366,7 +16366,7 @@ BondNum,"There is a molecule consisting of 9 single bonds, 3 rotatable bonds, an FunctionalGroup,"There is a molecule composed of 1 amine group, and 1 halo group.",Cc1nc(Br)ccc1NC1CCCC(C)C1C AddComponent,Please add a hydroxyl to the molecule [NH3+]CC1CCC(c2nnc(-c3ccnnc3)o2)CC1.,[NH3+]CC1CCC(c2nnc(-c3cnnc(O)c3)o2)CC1 SubComponent,Please substitute a hydroxyl in the molecule C[NH2+]CC(O)COCc1cccc(OC)c1 with a aldehyde.,CC(=O)C(C[NH2+]C)COCc1cccc(OC)c1 -DelComponent,Remove a CNC(=O)C(C)[NH2+]CC(=O)Nc1ccccc1Br from the molecule amide.,CNC(=O)C(C)[NH2+]c1ccccc1Br +DelComponent,Remove a amide from the molecule CNC(=O)C(C)[NH2+]CC(=O)Nc1ccccc1Br.,CNC(=O)C(C)[NH2+]c1ccccc1Br LogP,Please optimize the molecule CC1CN(c2c(F)cc(CBr)cc2F)CC[NH+]1C to have a lower LogP value.,CC1CN(c2c(F)cc(CBr)cc2NO)CC[NH+]1C MR,Please modify the molecule CC(=O)OCC1(C)C(C)CCC2(C)C1CC(OC(=O)c1cccc(C)c1)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(O)C21 to decrease its MR value.,CC(=O)OCC1(C)C(C)CCC2(C)C1CC(OC(=O)c1cccc(C)c1)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3CC21 QED,Optimize the molecule Nc1ccc(N2CCCC2C2CCCC2)c2nonc12 to have a lower QED value.,c1cc(N2CCCC2C2CCCC2)c2nonc2c1 @@ -16383,8 +16383,8 @@ AtomNum,"There is a molecule with 38 carbon atoms, 6 oxygen atoms, 6 nitrogen at BondNum,"There is a molecule with 1 single bond, 1 double bond, and 11 aromatic bonds.",O=c1c([O-])coc2ccccc12 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 3 halo groups.",Cc1ccc2nc(-c3cccc(C(F)(F)F)c3)oc(=O)c2c1 AddComponent,Add a aldehyde to the molecule CC=CCN(C=[NH2+])CC(C)=O.,CC=CCN(CC(C)=O)C(=[NH2+])CC=O -SubComponent,Modify the molecule halo by substituting a COc1ccc2ncc(Cl)c(CCCC3(C(=O)[O-])CC[NH+](CCCSc4c(F)cccc4F)CC3)c2c1 with a nitrile.,COc1ccc2ncc(C#N)c(CCCC3(C(=O)[O-])CC[NH+](CCCSc4c(F)cccc4F)CC3)c2c1 -DelComponent,Remove a Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(=O)CN2CC[NH+](C3CCS(O)(O)C3)CC2)c1 from the molecule amide.,Cc1cc(C)cc(-c2[nH]c3sc(CCC45CCC4CC5)cc3c2C(=O)CN2CC[NH+](C3CCS(O)(O)C3)CC2)c1 +SubComponent,Modify the molecule COc1ccc2ncc(Cl)c(CCCC3(C(=O)[O-])CC[NH+](CCCSc4c(F)cccc4F)CC3)c2c1 by substituting a halo with a nitrile.,COc1ccc2ncc(C#N)c(CCCC3(C(=O)[O-])CC[NH+](CCCSc4c(F)cccc4F)CC3)c2c1 +DelComponent,Remove a amide from the molecule Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2C(=O)CN2CC[NH+](C3CCS(O)(O)C3)CC2)c1.,Cc1cc(C)cc(-c2[nH]c3sc(CCC45CCC4CC5)cc3c2C(=O)CN2CC[NH+](C3CCS(O)(O)C3)CC2)c1 LogP,Modify the molecule CCOCCN(C)c1ncc(F)cc1C(=O)[O-] to have a lower LogP value.,CCOCCN(C)c1ncc(C#N)cc1C(=O)[O-] MR,Modify the molecule Cc1sc(NN=Cc2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 to decrease its MR value.,Cc1sc(NN=C[N+](=O)[O-])nc1-c1ccccc1 QED,Optimize the molecule CC(C)([NH3+])CC[NH+]1CCC(F)(F)CC1 to have a lower QED value.,CC(C)([NH3+])CC[NH+]1CCC(O)(F)CC1 @@ -16392,8 +16392,8 @@ AtomNum,"The molecule contains 14 carbon atoms, 3 oxygen atoms, 3 nitrogen atoms BondNum,"There is a molecule with 15 single bonds, 1 double bond, 10 rotatable bonds, and 17 aromatic bonds.",CCCOc1c(Br)cc(C=Nn2c(C)nnc2SCc2cccc(C)c2)cc1OCC FunctionalGroup,"Please generate a molecule with 3 amine groups, 1 thioether group, and 1 sulfide group.",CC1=NN(c2nc(N)nc(CSC(N)=[NH2+])n2)C(C)(C)C1 AddComponent,Add a nitrile to the molecule CCN(CCN(C)c1cc(C#N)ccn1)C(=O)c1ccc(OCC(F)(F)F)nc1.,CCN(CCN(C)c1nccc(C#N)c1C#N)C(=O)c1ccc(OCC(F)(F)F)nc1 -SubComponent,Substitute a Cc1ccc(C)c(NC(=O)c2ccnc(NCCc3ccc(F)cc3)n2)c1 in the molecule halo with a carboxyl.,Cc1ccc(C)c(NC(=O)c2ccnc(NCCc3ccc(C(=O)[OH])cc3)n2)c1 -DelComponent,Please remove a CC(=O)Cc1ccccc1CC(=O)NCCC(=O)[O-] from the molecule benzene ring.,CC(=O)CCC(=O)NCCC(=O)[O-] +SubComponent,Substitute a halo in the molecule with a carboxyl.,Cc1ccc(C)c(NC(=O)c2ccnc(NCCc3ccc(C(=O)[OH])cc3)n2)c1 +DelComponent,Please remove a benzene ring from the molecule CC(=O)Cc1ccccc1CC(=O)NCCC(=O)[O-].,CC(=O)CCC(=O)NCCC(=O)[O-] LogP,Please optimize the molecule CN(C)C(=O)Sc1ccccc1NS(=O)(=O)Cc1ccc(Cl)c(Cl)c1 to have a lower LogP value.,CN(C)C(=O)Sc1ccccc1NS(=O)(=O)Cc1cc(O)c(Cl)c(Cl)c1 MR,Optimize the molecule CC1CCCN(C(=O)c2ccc(Cl)c(NC(=O)C[NH+]3CCC(C(=O)NCCC(=O)Nc4cccc(F)c4)CC3)c2)C1 to have a lower MR value.,CC1CCCN(C(=O)c2ccc(O)c(NC(=O)C[NH+]3CCC(C(=O)NCCC(=O)Nc4cccc(F)c4)CC3)c2)C1 QED,Please modify the molecule CSc1nc(-c2ccc3[nH+]c(C)cc(N)c3c2)nc(-c2ccnc3ccccc23)n1 to decrease its QED value.,CSc1nc(-c2ccc3[nH+]c(C)ccc3c2)nc(-c2ccnc3ccccc23)n1 @@ -16401,8 +16401,8 @@ AtomNum,"Please generate a molecule composed of 16 carbon atoms, 2 oxygen atoms, BondNum,"There is a molecule with 16 single bonds, 2 double bonds, 7 rotatable bonds, and 5 aromatic bonds.",Cc1nn(C)c(C)c1CCNS(=O)(=O)CCC1CCOCC1 FunctionalGroup,"The molecule has 3 benzene ring groups, and 1 ester group.",CCCCOC(=O)CCc1ccccc1P(=O)(c1ccccc1)c1ccccc1 AddComponent,Please add a benzene ring to the molecule CCCCCCCCCCCCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)s1.,CCCCCCCCCCC(CCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)s1)c1ccccc1 -SubComponent,Please substitute a O=C(NC1CCCOc2ccc(F)cc21)N1CCOC(c2nccs2)C1 in the molecule halo with a nitrile.,N#Cc1ccc2c(c1)C(NC(=O)N1CCOC(c3nccs3)C1)CCCO2 -DelComponent,Modify the molecule halo by removing a CC(C)[NH+]1CCN(C(=O)C2CCC(N(CC(F)(F)F)S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1.,CC(C)[NH+]1CCN(C(=O)C2CCC(N(CC(F)(F)F)S(=O)(=O)c3cccc(Cl)c3)CC2)CC1 +SubComponent,Please substitute a halo in the molecule O=C(NC1CCCOc2ccc(F)cc21)N1CCOC(c2nccs2)C1 with a nitrile.,N#Cc1ccc2c(c1)C(NC(=O)N1CCOC(c3nccs3)C1)CCCO2 +DelComponent,Modify the molecule CC(C)[NH+]1CCN(C(=O)C2CCC(N(CC(F)(F)F)S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)CC1 by removing a halo.,CC(C)[NH+]1CCN(C(=O)C2CCC(N(CC(F)(F)F)S(=O)(=O)c3cccc(Cl)c3)CC2)CC1 LogP,Modify the molecule CCC[NH+]1CCC(C[NH3+])(c2ccccc2OC)CC1 to decrease its LogP value.,CCC[NH+]1CCC(C[NH3+])(OC)CC1 MR,Modify the molecule C=CCn1c(=O)c(Br)cn(C(=O)OC(C)(C)C)c1=O to have a lower MR value.,C=CCn1c(=O)c(S)cn(C(=O)OC(C)(C)C)c1=O QED,Optimize the molecule CCn1nc(C)c(N)c1NCC1C[NH+]2CCCC2CO1 to have a lower QED value.,CCn1nc(C)c(N)c1NCC1OCC2CCC[NH+]2C1O @@ -16410,7 +16410,7 @@ AtomNum,"The molecule has 23 carbon atoms, 1 oxygen atom, and 5 nitrogen atoms." BondNum,"The molecule consists of 10 single bonds, 6 rotatable bonds, and 12 aromatic bonds.",CCC([NH3+])Cc1ccc(OCc2ccc(C)cc2)c(F)c1 FunctionalGroup,"The molecule is composed of 1 halo group, 1 thioether group, and 2 sulfide groups.",Cc1nc(C)c(C(=O)[O-])c(SCc2sccc2Br)n1 AddComponent,Add a benzene ring to the molecule O=C(N1CCc2ccc([N+](=O)[O-])cc21)C1(c2ccccc2F)CC1.,O=C(N1CCc2ccc([N+](=O)[O-])cc21)C1(c2ccccc2F)CC1c1ccccc1 -SubComponent,Modify the molecule halo by substituting a O=C([O-])COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl with a aldehyde.,CC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC(=O)[O-] +SubComponent,Modify the molecule O=C([O-])COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl by substituting a halo with a aldehyde.,CC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC(=O)[O-] DelComponent,Please remove a amide from the molecule CCOC(=O)C=CC(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1.,CCOC(=O)C=CC(=O)OCc1ccc(C(C)=O)cc1 LogP,Please modify the molecule CC(C)CNC(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3cc(C(=O)NC4CCCCC4)ccc3Cl)CC2)ccc1Cl to increase its LogP value.,CC(C)CNC(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)Nc3cc(C(=O)NC4CCCCC4)ccc3Cl)CC2)ccc1Cl MR,Please modify the molecule CC(C)CC(Cl)CCc1ccn(C2CCCC2)n1 to decrease its MR value.,CC(C)CCCCc1ccn(C2CCCC2)n1 @@ -16420,7 +16420,7 @@ BondNum,"The molecule contains 11 single bonds, 6 rotatable bonds, and 6 aromati FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 amide group, and 1 amine group.",CC(=O)N1CCN(c2nccnc2-c2ccc(N)cc2)CC1 AddComponent,Modify the molecule CCC1CCC[NH+](CC(=O)c2ccc(O)cc2)C1 by adding a aldehyde.,CCC1CCC[NH+](CC(=O)c2ccc(O)cc2CC=O)C1 SubComponent,Please substitute a halo in the molecule COc1ccnc2c1CN(c1cccc(C(F)(F)F)c1)C2=O with a nitrile.,COc1ccnc2c1CN(c1cccc(C(F)(F)C#N)c1)C2=O -DelComponent,Modify the molecule benzene ring by removing a COC(=O)CCc1csc(Nc2cccc(C)c2)n1.,CNc1nc(CCC(=O)OC)cs1 +DelComponent,Modify the molecule COC(=O)CCc1csc(Nc2cccc(C)c2)n1 by removing a benzene ring.,CNc1nc(CCC(=O)OC)cs1 LogP,Modify the molecule O=C([O-])c1ccc2c(Sc3cccc(Br)c3)ncnc2c1 to have a lower LogP value.,Nc1cc(C(=O)[O-])cc2ncnc(Sc3cccc(Br)c3)c12 MR,Modify the molecule O=C(C[N+](=O)[O-])NCCN1C(=O)CSC1=O to have a lower MR value.,O=C(NCCN1C(=O)CSC1=O)O[O-] QED,Modify the molecule COC(=O)N(C)C1CC(C)N(C)c2c(C)c(C)c(C)c(C)c21 to increase its QED value.,Cc1c(C)c(C)c2c(c1C)C(N(C)C(=O)OCN)CC(C)N2C @@ -16438,7 +16438,7 @@ BondNum,"There is a molecule composed of 14 single bonds, 3 double bonds, 5 rota FunctionalGroup,There is a molecule composed of and 1 halo group.,CCN(CC[NH2+]C(C)C)c1ncnc(C)c1F AddComponent,Modify the molecule CN(C)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2)cc1 by adding a nitrile.,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2-c2ccccc2C#N)cc1 SubComponent,Substitute a halo in the molecule C[NH2+]CC1CCC(C)(C)CC1c1cc(Cl)ccc1OC with a nitrile.,C[NH2+]CC1CCC(C)(C)CC1c1cc(C#N)ccc1OC -DelComponent,Please remove a CC1(CNC(=O)C2CCCCC2C[NH3+])CCCO1 from the molecule amide.,CC1(CC2(C[NH3+])CCCC2)CCCO1 +DelComponent,Please remove a amide from the molecule CC1(CNC(=O)C2CCCCC2C[NH3+])CCCO1.,CC1(CC2(C[NH3+])CCCC2)CCCO1 LogP,Please optimize the molecule C#CCc1ccccc1OCC(O)C[NH+]1CCC(c2c[nH]c3ccccc23)CC1 to have a higher LogP value.,C#CCc1ccccc1OCCC[NH+]1CCC(c2c[nH]c3ccccc23)CC1 MR,Please optimize the molecule c1ccc(C2NC(n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)=[NH+]C(c3ccccc3)N2)cc1 to have a lower MR value.,c1ccc(C2NC(n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)=[NH+]C2c2ccccc2)cc1 QED,Optimize the molecule CC1CCC(C)(C2CCCN(C(=O)c3ccon3)C2)c2nnc(-c3c(F)cccc3F)cc21 to have a higher QED value.,CC1CCC(C)(C2CCCN(C(=O)c3ccon3)C2)c2nnc(-c3ccccc3F)cc21 @@ -16447,7 +16447,7 @@ BondNum,"Please generate a molecule composed of 11 single bonds, 2 double bonds, FunctionalGroup,"The molecule consists of 3 benzene ring groups, 1 amide group, and 1 halo group.",CC(Oc1ccccc1F)C(=O)Nc1ccccc1-c1nc(-c2ccccc2)no1 AddComponent,Please add a carboxyl to the molecule CC(C)(C)[Si](C)(C)OCC1C(OC2CCCCO2)CC(O)C1CCC1CCCC(=O)O1.,CC(C)(CC(=O)O)[Si](C)(C)OCC1C(OC2CCCCO2)CC(O)C1CCC1CCCC(=O)O1 SubComponent,Substitute a halo in the molecule CC(Oc1ccc(F)cc1)C(=O)NNC(=O)c1ccc(Br)cc1O with a hydroxyl.,CC(Oc1ccc(O)cc1)C(=O)NNC(=O)c1ccc(Br)cc1O -DelComponent,Modify the molecule halo by removing a COc1ccc(C2=C(Cl)N(C=O)CCC2)cc1.,COc1ccc(C2=CN(C=O)CCC2)cc1 +DelComponent,Modify the molecule COc1ccc(C2=C(Cl)N(C=O)CCC2)cc1 by removing a halo.,COc1ccc(C2=CN(C=O)CCC2)cc1 LogP,Please modify the molecule CC(c1ccc(Cl)cc1)N(C)C(=O)Cc1csc(-c2ccco2)n1 to decrease its LogP value.,CC(c1ccc(C(=O)[OH])cc1)N(C)C(=O)Cc1csc(-c2ccco2)n1 MR,Please optimize the molecule C=Cc1ccc([Se]Br)cc1 to have a higher MR value.,NC=Cc1ccc([Se]Br)cc1 QED,Please optimize the molecule Oc1ccc2c(c1)CCCC(c1ccc(C(F)(F)F)nc1Cl)=C2c1ccc(OC2CC[NH+](CCCF)C2)cc1 to have a lower QED value.,Oc1ccc2c(c1)CCCC(c1ccc(C(F)(F)S)nc1Cl)=C2c1ccc(OC2CC[NH+](CCCF)C2)cc1 @@ -16465,7 +16465,7 @@ BondNum,"There is a molecule consisting of 9 single bonds, 3 rotatable bonds, an FunctionalGroup,There is a molecule composed of and 1 amide group.,O=C(c1ccc2nc[nH]c2c1)N1CCCOCC1 AddComponent,Please add a thiol to the molecule COCCC(NC(=O)c1ccc(N)cc1-c1cccs1)C(=O)OC.,COCCC(NC(=O)c1ccc(N)cc1-c1cc(S)cs1)C(=O)OC SubComponent,Modify the molecule Cc1ccc(-c2csc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3)n2)cc1C by substituting a halo with a thiol.,Cc1ccc(-c2csc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccc(S)cc4)cc3)n2)cc1C -DelComponent,Modify the molecule benzene ring by removing a O=C([O-])CCn1cnc(-c2ccc(Br)cc2)n1.,O=C([O-])CCn1cnc(Br)n1 +DelComponent,Modify the molecule O=C([O-])CCn1cnc(-c2ccc(Br)cc2)n1 by removing a benzene ring.,O=C([O-])CCn1cnc(Br)n1 LogP,Please modify the molecule CCOC(=O)C(C)(C)c1ccc2c(c1)c(C(C)CNC(=O)C1(OC(=O)OC(C)(C)C)CC1)c(-c1cc(C)cc(C)c1)n2C(=O)[O-] to decrease its LogP value.,CCOC(=O)C(C)(C)c1ccc2c(c1)c(C(C)CNC(=O)C1(OC(=O)OC(C)(C)C)CC1)c(CC)n2C(=O)[O-] MR,Please modify the molecule OCc1cccc(NCc2cc(F)c(F)c(F)c2)c1 to decrease its MR value.,Cc1cccc(NCc2cc(F)c(F)c(F)c2)c1 QED,Please modify the molecule CCN(c1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1 to decrease its QED value.,CCN(F)S(=O)(=O)c1ccc(C)cc1 @@ -16474,7 +16474,7 @@ BondNum,"Please generate a molecule with 29 single bonds, 5 double bonds, 11 rot FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 2 amine groups, and 2 halo groups.",Cc1nc(-c2ccc(Cl)cc2F)c(N)n1N AddComponent,Add a thiol to the molecule COc1ccc(-c2cccc(C(=O)Nc3ccc(NC(C)=O)cc3)c2)cc1.,COc1ccc(-c2cccc(C(=O)Nc3ccc(NC(C)=O)cc3)c2)c(S)c1 SubComponent,Substitute a hydroxyl in the molecule CC(=O)OC1C=CC(C)(O)C2C3OC(=O)C(C)C3CCC12C with a carboxyl.,CC(=O)OC1C=CC(C)(C(=O)[OH])C2C3OC(=O)C(C)C3CCC12C -DelComponent,Modify the molecule amide by removing a Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CC[NH+](Cc3cccnc3)CC2)c1.,Cc1ccc(C)c(-n2c(C)nnc2[SH]2CC[NH+](Cc3cccnc3)CC2)c1 +DelComponent,Modify the molecule Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CC[NH+](Cc3cccnc3)CC2)c1 by removing a amide.,Cc1ccc(C)c(-n2c(C)nnc2[SH]2CC[NH+](Cc3cccnc3)CC2)c1 LogP,Optimize the molecule CC(C)C(O)(c1cncnc1)C(F)(F)c1ccc(C#Cc2ccc(Cl)cc2)cn1 to have a lower LogP value.,CC(C)C(O)(c1cncnc1)C(F)(F)c1ccc(C#CCl)cn1 MR,Modify the molecule CCC(C)C(=O)N1CCCCC1C(N)=S to decrease its MR value.,CC(C)C1(C(N)=S)CCCC1 QED,Modify the molecule CCc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 to have a lower QED value.,CCc1ccc(Sc2ccc([N+](=O)[O-])cc2C(F)(F)NO)cc1 @@ -16491,7 +16491,7 @@ AtomNum,"Please generate a molecule with 20 carbon atoms, 1 oxygen atom, and 5 n BondNum,"The molecule consists of 15 single bonds, 1 double bond, 8 rotatable bonds, and 12 aromatic bonds.",C[NH+]=C(NCCc1ccc(C)c(OC)c1)NCc1ccccc1OC(F)F FunctionalGroup,There is a molecule composed of and 2 amide groups.,O=C(CN1C(=O)c2ccccc2Oc2ncccc21)NCc1cccnc1 AddComponent,Modify the molecule CC(=O)N1CCN(c2ccc(C#N)c(C(=O)[O-])c2)CC1 by adding a hydroxyl.,CC(=O)N1CCN(c2ccc(C#N)c(C(=O)[O-])c2)C(O)C1 -SubComponent,Substitute a CCCCc1ccc(C(N)=O)cc1-c1nc(S(C)(=O)=O)nc2c1ccc(=O)n2-c1c(F)cccc1F in the molecule halo with a aldehyde.,CC(=O)c1cccc(F)c1-n1c(=O)ccc2c(-c3cc(C(N)=O)ccc3CCCC)nc(S(C)(=O)=O)nc21 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cccc(F)c1-n1c(=O)ccc2c(-c3cc(C(N)=O)ccc3CCCC)nc(S(C)(=O)=O)nc21 DelComponent,Please remove a benzene ring from the molecule CC(Cc1ccc(S(=O)(=O)c2cccc(-c3cccc(C(=O)[O-])c3)c2)cc1)NC(=O)C(F)(F)F.,CC(Cc1ccc(S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1)NC(=O)C(F)(F)F LogP,Optimize the molecule CCNC(=O)C1CC(NC(=O)c2[nH]ncc2Cl)CN1C(=O)C1CCC1 to have a lower LogP value.,CCNC(=O)C1CC(NC(=O)c2ccn[nH]2)CN1C(=O)C1CCC1 MR,Please modify the molecule Nc1ccc(O)c(C(=O)OCN2C(=O)c3ccccc3C2=O)c1 to decrease its MR value.,O=C(OCN1C(=O)c2ccccc2C1=O)c1ccccc1O @@ -16501,7 +16501,7 @@ BondNum,"The molecule has 5 single bonds, 2 double bonds, 3 rotatable bonds, and FunctionalGroup,"There is a molecule with 1 hydroxyl group, and 2 halo groups.",OCc1nc(-c2ncc(Br)cc2Br)no1 AddComponent,Modify the molecule COC(=O)C(=O)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(-c2ccc(C)cc2)cc1 by adding a amine.,COC(=O)C(=O)N(Cc1ccc(C(C)(C)CN)cc1)c1ccc(-c2ccc(C)cc2)cc1 SubComponent,Modify the molecule O=S(=O)(NCC1CC(O)C1)c1ccn[nH]1 by substituting a hydroxyl with a carboxyl.,O=C([OH])C1CC(CNS(=O)(=O)c2ccn[nH]2)C1 -DelComponent,Remove a CC(C)(C)[Si](C)(C)OC1C(CC=CCO)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 from the molecule benzene ring.,COCC1OC(CC=CCO)C(O[Si](C)(C)C(C)(C)C)C(OCc2ccccc2)C1OCc1ccccc1 +DelComponent,Remove a benzene ring from the molecule CC(C)(C)[Si](C)(C)OC1C(CC=CCO)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.,COCC1OC(CC=CCO)C(O[Si](C)(C)C(C)(C)C)C(OCc2ccccc2)C1OCc1ccccc1 LogP,Optimize the molecule Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)Nc2cccc(F)c2)CC1 to have a lower LogP value.,Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(=O)[OH])c2)CC1 MR,Please optimize the molecule CN(C)c1c(F)c(F)c(C(=O)[O-])c(C(=O)[O-])c1F to have a higher MR value.,CN(C)c1c(F)c(C(=O)[O-])c(C(=O)[O-])c(F)c1S QED,Please optimize the molecule COc1ccccc1N1CCN(C(=O)c2cccc(C)c2C)CC1 to have a lower QED value.,CON1CCN(C(=O)c2cccc(C)c2C)CC1 @@ -16509,7 +16509,7 @@ AtomNum,"The molecule contains 13 carbon atoms, 1 nitrogen atom, and 3 fluorine BondNum,"Please generate a molecule composed of 6 single bonds, 1 double bond, 2 rotatable bonds, and 16 aromatic bonds.",Cc1ccc2nc(NC(=O)c3cc([S-])ccc3C)sc2c1 FunctionalGroup,The molecule consists of and 1 amine group.,CCN(CC)P(=O)(N(CC)CC)n1ncnc1N AddComponent,Please add a aldehyde to the molecule CCCCCCCC(Cc1ccccn1)[NH2+]CC.,CC[NH2+]C(CCCCCCCCC=O)Cc1ccccn1 -SubComponent,Substitute a COC1CC(C)CC2=CC(=O)C=C(NC(=O)C(C)=CCCC(C)C(OC(N)=O)C(C)=CC(C)C1O)C2=O in the molecule hydroxyl with a aldehyde.,CC(=O)C1C(C)C=C(C)C(OC(N)=O)C(C)CCC=C(C)C(=O)NC2=CC(=O)C=C(CC(C)CC1OC)C2=O +SubComponent,Substitute a hydroxyl in the molecule with a aldehyde.,CC(=O)C1C(C)C=C(C)C(OC(N)=O)C(C)CCC=C(C)C(=O)NC2=CC(=O)C=C(CC(C)CC1OC)C2=O DelComponent,Please remove a nitrile from the molecule Cc1c(C=C(C#N)c2nc3ccccc3[nH]2)c2ccccc2n1C.,Cc1c(C=Cc2nc3ccccc3[nH]2)c2ccccc2n1C LogP,Modify the molecule CCCCCCC(CCC)Oc1cccc(O)c1 to have a higher LogP value.,CCCCCCC(CCC)Oc1cccc(C#N)c1 MR,Please modify the molecule N#Cc1cnc(Nc2ccc(S(=O)(=O)NCCC[NH+]3CCOCC3)cc2)nc1N to decrease its MR value.,N#Cc1cnc(NS(=O)(=O)NCCC[NH+]2CCOCC2)nc1N @@ -16519,7 +16519,7 @@ BondNum,"Please generate a molecule composed of 12 single bonds, 3 rotatable bon FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, and 3 halo groups.",CC[NH2+]C(c1ccc(Cl)c(OC)c1)c1cc(I)ccc1Br AddComponent,Please add a amine to the molecule Cc1ccc2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(C)c(O)c2c1.,Cc1ccc2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(C)c(O)c2c1N SubComponent,Please substitute a thiol in the molecule CN(C)C(=O)C(S)Cc1ccccc1 with a halo.,CN(C)C(=O)C(Br)Cc1ccccc1 -DelComponent,Modify the molecule hydroxyl by removing a Cc1cc(CN2CCCCc3ccccc32)cc(C)c1O.,Cc1cc(C)cc(CN2CCCCc3ccccc32)c1 +DelComponent,Modify the molecule Cc1cc(CN2CCCCc3ccccc32)cc(C)c1O by removing a hydroxyl.,Cc1cc(C)cc(CN2CCCCc3ccccc32)c1 LogP,Please optimize the molecule CCc1ccc(N2CC(C(=O)Nc3ccc(-c4nccs4)cc3)CC2=O)cc1 to have a lower LogP value.,CCc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1 MR,Optimize the molecule O=C(COc1ccc(F)cc1)N1CC2CC(C1)C1CCCC(=O)N1C2 to have a higher MR value.,O=C(COc1ccc(O)cc1)N1CC2CC(C1)C1CCCC(=O)N1C2 QED,Modify the molecule O=C(NCCc1ncn[nH]1)c1cc2ccccc2o1 to increase its QED value.,N#Cc1ccc2oc(C(=O)NCCc3ncn[nH]3)cc2c1 @@ -16527,8 +16527,8 @@ AtomNum,"There is a molecule composed of 31 carbon atoms, and 4 nitrogen atoms." BondNum,"Please generate a molecule consisting 7 single bonds, 1 double bond, 1 triple bond, 4 rotatable bonds, and 6 aromatic bonds.",C#CCCNc1ccc(NC(C)=O)cc1 FunctionalGroup,Please generate a molecule composed of and 1 hydroxyl group.,CC#CC(C(O)C(C)C)[Si](C)(C)C AddComponent,Please add a aldehyde to the molecule CCNC(C)(C#N)CC[NH+](CC(C)C)C(C)C.,CCNC(C)(C#N)CC[NH+](CC(C)C)C(C)(C)CC=O -SubComponent,Modify the molecule halo by substituting a CN(CC(O)C1CC1)C(=O)C1Cc2cccc(F)c2O1 with a nitro.,CN(CC(O)C1CC1)C(=O)C1Cc2cccc(NO)c2O1 -DelComponent,Modify the molecule benzene ring by removing a CCc1cccc(CC)c1NC(=O)COC(=O)c1c(C)noc1C(C)C.,CCN(CC)C(=O)COC(=O)c1c(C)noc1C(C)C +SubComponent,Modify the molecule CN(CC(O)C1CC1)C(=O)C1Cc2cccc(F)c2O1 by substituting a halo with a nitro.,CN(CC(O)C1CC1)C(=O)C1Cc2cccc(NO)c2O1 +DelComponent,Modify the molecule CCc1cccc(CC)c1NC(=O)COC(=O)c1c(C)noc1C(C)C by removing a benzene ring.,CCN(CC)C(=O)COC(=O)c1c(C)noc1C(C)C LogP,Modify the molecule CCOC(=O)C=CC=C(c1ccc(-n2c(C)ccc2C)cc1)c1ccc(C(F)(F)F)cc1 to have a lower LogP value.,CCOC(=O)C=CC=C(c1ccc(C(F)(F)F)cc1)n1c(C)ccc1C MR,Please modify the molecule Cc1cccc(C[NH+](C)CC(C)(CO)CO)c1O to decrease its MR value.,COC[NH+](C)CC(C)(CO)CO QED,Please optimize the molecule CC(C)C(=O)C1CCC(OC(C)(C)C)CC1 to have a higher QED value.,CC(C)C(=O)C1CCC(OC(C)(C)C)(c2ccccc2)CC1 @@ -16545,8 +16545,8 @@ AtomNum,"Please generate a molecule with 15 carbon atoms, 3 oxygen atoms, and 5 BondNum,"Please generate a molecule with 13 single bonds, 1 double bond, 8 rotatable bonds, and 17 aromatic bonds.",Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCCc1ccc(OC(F)F)cc1 FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 amide group, 3 halo groups, 1 sulfide group, and 1 sulfone group.",O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)N(Cc1ccccc1)c1nc2c(Cl)cccc2s1 AddComponent,Please add a benzene ring to the molecule N#Cc1cc(F)cc(N2CCOCC2C(=O)NC2CC2)c1.,N#Cc1cc(N2CCOCC2C(=O)NC2CC2)cc(F)c1-c1ccccc1 -SubComponent,Please substitute a CCOC(=O)C[N+]1=CC(c2cccc(C(=O)N3CC(O)CC3C(=O)NCc3ccc(Cl)cc3)c2)N=N1 in the molecule halo with a carboxyl.,CCOC(=O)C[N+]1=CC(c2cccc(C(=O)N3CC(O)CC3C(=O)NCc3ccc(C(=O)[OH])cc3)c2)N=N1 -DelComponent,Modify the molecule hydroxyl by removing a CC(O)CC(C)(C)CNC(=O)NC(c1nccs1)C1CC1.,CCCC(C)(C)CNC(=O)NC(c1nccs1)C1CC1 +SubComponent,Please substitute a halo in the molecule CCOC(=O)C[N+]1=CC(c2cccc(C(=O)N3CC(O)CC3C(=O)NCc3ccc(Cl)cc3)c2)N=N1 with a carboxyl.,CCOC(=O)C[N+]1=CC(c2cccc(C(=O)N3CC(O)CC3C(=O)NCc3ccc(C(=O)[OH])cc3)c2)N=N1 +DelComponent,Modify the molecule CC(O)CC(C)(C)CNC(=O)NC(c1nccs1)C1CC1 by removing a hydroxyl.,CCCC(C)(C)CNC(=O)NC(c1nccs1)C1CC1 LogP,Optimize the molecule OCCCCCCNc1ccc(Br)cc1Cl to have a higher LogP value.,N#CCCCCCCNc1ccc(Br)cc1Cl MR,Modify the molecule CCc1ncccc1C(O)c1ccc(Br)cc1 to decrease its MR value.,CCc1ncccc1C(O)Br QED,Modify the molecule Cc1ccccc1C1[NH2+]C2(CC2)C(=O)N1CC(C)S(C)=O to decrease its QED value.,CC1[NH2+]C2(CC2)C(=O)N1CC(C)S(C)=O @@ -16554,8 +16554,8 @@ AtomNum,"There is a molecule consisting of 29 carbon atoms, and 1 oxygen atom.", BondNum,"Please generate a molecule with 24 single bonds, 3 double bonds, and 5 rotatable bonds.",CC(=O)N1CCCC(NS(C)(=O)=O)C1COC1CCC(C(F)(F)F)CC1 FunctionalGroup,There is a molecule with and 1 amide group.,CC(C)n1c(CCNC(=O)c2cc(C(=O)[O-])ccn2)nc2ccccc21 AddComponent,Please add a benzene ring to the molecule CCC(C[NH2+]CC(C)C)n1nc(C)c(C)c1C.,Cc1nn(C(C[NH2+]CC(C)C)C(C)c2ccccc2)c(C)c1C -SubComponent,Modify the molecule nitrile by substituting a CN1C2CC(c3cccc(CNC(=O)c4ccccc4C#N)c3)=CC=C2N(CC2CC2)S1(=O)=O with a aldehyde.,CC(=O)c1ccccc1C(=O)NCc1cccc(C2=CC=C3C(C2)N(C)S(=O)(=O)N3CC2CC2)c1 -DelComponent,Modify the molecule amine by removing a CC(C)c1c(-c2ccc(N)cc2)nc2c(C#N)c[nH]n2c1=O.,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O +SubComponent,Modify the molecule CN1C2CC(c3cccc(CNC(=O)c4ccccc4C#N)c3)=CC=C2N(CC2CC2)S1(=O)=O by substituting a nitrile with a aldehyde.,CC(=O)c1ccccc1C(=O)NCc1cccc(C2=CC=C3C(C2)N(C)S(=O)(=O)N3CC2CC2)c1 +DelComponent,Modify the molecule CC(C)c1c(-c2ccc(N)cc2)nc2c(C#N)c[nH]n2c1=O by removing a amine.,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O LogP,Modify the molecule C[NH+](CCO)Cc1nc(N)c2c3c(sc2n1)CCCC3 to increase its LogP value.,C[NH+](CCC#N)Cc1nc(N)c2c3c(sc2n1)CCCC3 MR,Modify the molecule CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(-c2cccc(C#N)c2)cc1 to increase its MR value.,CCc1nc2ccc(NO)cn2c1C(=O)NCc1ccc(-c2cccc(C#N)c2)cc1 QED,Optimize the molecule COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC3CC3(Cl)Cl)nnc12 to have a lower QED value.,COc1ccccc1C(c1ccccc1)n1c(=O)c2ccccc2n2c(SCC3CC3(Cl)Cl)nnc12 @@ -16618,7 +16618,7 @@ BondNum,"The molecule has 9 single bonds, 1 double bond, 4 rotatable bonds, and FunctionalGroup,"The molecule is composed of 1 ketone group, and 3 halo groups.",Cc1cncc(Cl)c1C(=O)C(C)c1cnn(C2CCC(C(=O)[O-])CC2)c1C(C)(F)F AddComponent,Add a hydroxyl to the molecule CC(=O)N1CCc2ccc(S(=O)(=O)NCc3[nH+]cc4ccccn34)cc2C1.,CC(=O)N1CCc2ccc(S(=O)(=O)NCc3[nH+]c(O)c4ccccn34)cc2C1 SubComponent,Modify the molecule Cc1cc(C)n(-c2ccc(Cl)c(C(=O)Nc3cccc(-c4nncn4C)c3)n2)n1 by substituting a halo with a nitro.,Cc1cc(C)n(-c2ccc(NO)c(C(=O)Nc3cccc(-c4nncn4C)c3)n2)n1 -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(COCCN2CC[NH2+]CC2)cc1.,COCOCCN1CC[NH2+]CC1 +DelComponent,Modify the molecule COc1ccc(COCCN2CC[NH2+]CC2)cc1 by removing a benzene ring.,COCOCCN1CC[NH2+]CC1 LogP,Please optimize the molecule Cc1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(F)c(F)c2)c(C)c1 to have a lower LogP value.,Cc1ccc(NC(=O)C(C)(C)C(=O)Nc2ccc(F)cc2)c(C)c1 MR,Please optimize the molecule COc1ccc(C)cc1Nc1cc(C(F)(F)F)nc(-c2ccccn2)n1 to have a higher MR value.,COc1ccc(C)c(-c2ccccc2)c1Nc1cc(C(F)(F)F)nc(-c2ccccn2)n1 QED,Please modify the molecule O=C(c1coc2ccccc12)N1CCCC(CBr)C1 to increase its QED value.,N#CCC1CCCN(C(=O)c2coc3ccccc23)C1 @@ -16626,8 +16626,8 @@ AtomNum,"The molecule contains 18 carbon atoms, 5 oxygen atoms, and 3 nitrogen a BondNum,"There is a molecule composed of 19 single bonds, 4 double bonds, 6 rotatable bonds, and 18 aromatic bonds.",CCC(C(=O)c1ccc(Br)cc1)C1C(C(=O)NN=C2c3ccccc3-c3ccccc32)C(=O)OC1(C)C FunctionalGroup,The molecule contains and 1 hydroxyl group.,CC(C)c1cc(C(=O)[O-])cc(N(C)C2CCCCC2O)n1 AddComponent,Add a benzene ring to the molecule Cc1ccc(C(=O)NC2CCCCC2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NC(C(=O)Nc2cccc(C(=O)N3CCC(C)CC3)c2)C(C)C)CC1.,Cc1ccc(C(=O)NC2CCCCC2)cc1NC(=O)C(C)(c1ccccc1)[NH+]1CCC(C(=O)NC(C(=O)Nc2cccc(C(=O)N3CCC(C)CC3)c2)C(C)C)CC1 -SubComponent,Please substitute a Cc1nn(CC(C)C)c(C)c1CCC(=O)N(C1CC1)C(C)c1cccc(C(F)(F)F)c1 in the molecule halo with a nitro.,Cc1nn(CC(C)C)c(C)c1CCC(=O)N(C1CC1)C(C)c1cccc(C(F)(F)NO)c1 -DelComponent,Please remove a COc1ccc(OC)c(NC(=O)Cc2cccc(Br)c2)c1 from the molecule halo.,COc1ccc(OC)c(NC(=O)Cc2ccccc2)c1 +SubComponent,Please substitute a halo in the molecule Cc1nn(CC(C)C)c(C)c1CCC(=O)N(C1CC1)C(C)c1cccc(C(F)(F)F)c1 with a nitro.,Cc1nn(CC(C)C)c(C)c1CCC(=O)N(C1CC1)C(C)c1cccc(C(F)(F)NO)c1 +DelComponent,Please remove a halo from the molecule COc1ccc(OC)c(NC(=O)Cc2cccc(Br)c2)c1.,COc1ccc(OC)c(NC(=O)Cc2ccccc2)c1 LogP,Modify the molecule Cc1cc(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)c(C)n1-c1ccccc1F to have a lower LogP value.,Cc1cc(C(=O)CSc2nnc(C3COc4ccccc4O3)o2)c(C)n1-c1ccccc1 MR,Please modify the molecule COc1cccc(-c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(OC4(C)CC[NH2+]C4)c3)s2)c1 to increase its MR value.,COc1cccc(-c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)S)c(OC4(C)CC[NH2+]C4)c3)s2)c1 QED,Optimize the molecule CNc1cc(NCCCNS(C)(=O)=O)nc(C(C)(C)C)n1 to have a higher QED value.,Cc1cc(NCCCNS(C)(=O)=O)nc(C(C)(C)C)n1 @@ -16636,7 +16636,7 @@ BondNum,"There is a molecule with 17 single bonds, 4 double bonds, 7 rotatable b FunctionalGroup,"There is a molecule consisting of 2 benzene ring groups, and 3 halo groups.",O=C([O-])c1cccc2c1ccn2Cc1cc(F)ccc1OCc1cc(F)ccc1F AddComponent,Add a carboxyl to the molecule C[NH2+]CCNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1.,C[NH2+]CCNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1C(=O)O SubComponent,Substitute a halo in the molecule COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O with a thiol.,COCCOc1ccc(C(F)(F)S)cc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O -DelComponent,Modify the molecule halo by removing a [NH3+]Cc1ccccc1NC(=O)c1ccc(F)cc1I.,[NH3+]Cc1ccccc1NC(=O)c1ccc(F)cc1 +DelComponent,Modify the molecule [NH3+]Cc1ccccc1NC(=O)c1ccc(F)cc1I by removing a halo.,[NH3+]Cc1ccccc1NC(=O)c1ccc(F)cc1 LogP,Please optimize the molecule CC(=O)Nc1c(-c2ccc(F)cc2)c(C)nn1-c1ccc(C(=O)NCc2ccco2)cc1 to have a lower LogP value.,CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C(=O)NCc2ccco2)cc1 MR,Please optimize the molecule C[NH+](C)CCCN1CCN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(F)ccc34)cc2)CC1=O to have a higher MR value.,C[NH+](C)CCCN1CCN(S(=O)(=O)c2ccc(-c3c[nH]c4cc(C(=O)[OH])ccc34)cc2)CC1=O QED,Please modify the molecule COC(=O)C1([NH2+]CCN=[N+]=[N-])CCCCC1OC to decrease its QED value.,COC(=O)C1([NH2+]CCN=[N+]=[N-])CCCCC1OCO @@ -16645,7 +16645,7 @@ BondNum,"Please generate a molecule consisting 14 single bonds, 2 double bonds, FunctionalGroup,"The molecule has 1 amide group, 1 amine group, and 1 sulfone group.",CCCC(C)NC(=O)CS(=O)(=O)CC(N)CC AddComponent,Modify the molecule CC[NH2+]C(C)c1cc(F)ccc1-n1ccc(C)n1 by adding a benzene ring.,CC[NH2+]C(C)c1cc(F)ccc1-n1ccc(Cc2ccccc2)n1 SubComponent,Please substitute a halo in the molecule COc1ccc(-c2cc(=O)c3c([O-])c(I)c([O-])c(I)c3o2)cc1 with a aldehyde.,CC(=O)c1c([O-])c(I)c2oc(-c3ccc(OC)cc3)cc(=O)c2c1[O-] -DelComponent,Please remove a CC(=O)N1CCN(c2cc(C(=O)NCCc3ccccc3)ncn2)CC1 from the molecule amide.,CC(=O)N1CCN(c2c-n(CCc3ccccc3)cn2)CC1 +DelComponent,Please remove a amide from the molecule CC(=O)N1CCN(c2cc(C(=O)NCCc3ccccc3)ncn2)CC1.,CC(=O)N1CCN(c2c-n(CCc3ccccc3)cn2)CC1 LogP,Please optimize the molecule CCc1nc2cc(CNC(=O)Cc3ccc(Cl)cc3)ccc2n1C to have a higher LogP value.,CCc1nc2cc(Cc3ccc(Cl)cc3)ccc2n1C MR,Optimize the molecule CNC(=O)c1ccccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)Nc3ccc(F)cc3)cc2C)CC1 to have a higher MR value.,CNC(=O)c1ccccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(C(=O)Nc3ccc(O)cc3)cc2C)CC1 QED,Please modify the molecule CC1CC[NH+](CCCNc2ncnc3c(F)cccc23)CC1 to decrease its QED value.,CC(=O)c1cccc2c(NCCC[NH+]3CCC(C)CC3)ncnc12 @@ -16654,7 +16654,7 @@ BondNum,"The molecule consists of 11 single bonds, 8 rotatable bonds, and 6 arom FunctionalGroup,Please generate a molecule with and 1 amine group.,CCC1CC1Nc1cc(C(=O)[O-])c2ccccc2n1 AddComponent,Please add a benzene ring to the molecule CC(C)CCOCC[NH2+]CCNC(N)=O.,CC(C)CCOCC[NH2+]CC(NC(N)=O)c1ccccc1 SubComponent,Please substitute a halo in the molecule COc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CCCN1C(=O)C1CC[NH+](C(C)C(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)CC1 with a aldehyde.,CC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3cc(C(=O)N4CCCC4)ccc3OC)CC2)cc1C(=O)NC1CCCCC1 -DelComponent,Modify the molecule hydroxyl by removing a O=C(NC1(CO)CCSCC1)c1csc(N2CCCCC2)n1.,CC1(NC(=O)c2csc(N3CCCCC3)n2)CCSCC1 +DelComponent,Modify the molecule O=C(NC1(CO)CCSCC1)c1csc(N2CCCCC2)n1 by removing a hydroxyl.,CC1(NC(=O)c2csc(N3CCCCC3)n2)CCSCC1 LogP,Please modify the molecule O=C1C2C3CCC[NH+]3C3(C(=O)Nc4c(Cl)cccc43)C2C(=O)N1c1cccc([N+](=O)[O-])c1 to increase its LogP value.,O=C1C2C3CCC[NH+]3C3(C(=O)Nc4c(Cl)cccc43)C2C(=O)N1c1cccc([N+](=O)[O-])c1-c1ccccc1 MR,Optimize the molecule COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCC(=O)[O-])NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O to have a lower MR value.,COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(CCC(=O)[O-])NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC=O QED,Please modify the molecule CCCCCC(C)(O)c1ccc(Cl)c(OC)c1 to decrease its QED value.,CCCCCC(C)c1ccc(Cl)c(OC)c1 @@ -16662,7 +16662,7 @@ AtomNum,"Please generate a molecule composed of 8 carbon atoms, 1 oxygen atom, a BondNum,"There is a molecule consisting of 16 single bonds, 1 double bond, 4 rotatable bonds, and 6 aromatic bonds.",CCCc1ccc(C(=O)C2CCC3CCCCC3[NH2+]2)cc1 FunctionalGroup,The molecule contains and 1 amine group.,CCC(C)C(C)C(CC)[NH2+]CN AddComponent,Modify the molecule CCOC(=O)CCCNc1cccc(NN)n1 by adding a amine.,CCOC(=O)CCCNc1nc(NN)ccc1N -SubComponent,Substitute a N#Cc1ccc2[nH]c(=S)n(CC3CCCO3)c2c1 in the molecule nitrile with a hydroxyl.,Oc1ccc2[nH]c(=S)n(CC3CCCO3)c2c1 +SubComponent,Substitute a nitrile in the molecule with a hydroxyl.,Oc1ccc2[nH]c(=S)n(CC3CCCO3)c2c1 DelComponent,Remove a halo from the molecule CC1CCCC1C(=O)Nc1ccc(S(=O)(=O)Cl)cc1F.,CC1CCCC1C(=O)Nc1ccc(S(=O)(=O)Cl)cc1 LogP,Modify the molecule Cc1noc(-c2cccc(C)c2[N+](=O)[O-])n1 to decrease its LogP value.,Cc1cccc-1(O[O-])-c1nc(C)no1 MR,Please modify the molecule C=CCN1C(=O)COc2ccc(NC(=O)c3ccc(OC)cc3)cc21 to decrease its MR value.,C=CCN1C(=O)COc2ccc(NC(=O)OC)cc21 @@ -16671,8 +16671,8 @@ AtomNum,"Please generate a molecule with 14 carbon atoms, 2 oxygen atoms, 2 nitr BondNum,"There is a molecule with 11 single bonds, 1 double bond, 4 rotatable bonds, and 10 aromatic bonds.",CCOC(=O)C(N)C(c1c[nH]c2ccccc12)C(F)(F)F FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 nitrile group.",COc1ccnc(C[NH2+]Cc2cccc(C#N)c2)c1OC AddComponent,Add a hydroxyl to the molecule Cc1cc(C)cc(-n2c(C[NH+]3CCN(C(=O)NC4CCCCC4)CC3)nc3cccnc32)c1.,Cc1cc(C)cc(-n2c(C(O)[NH+]3CCN(C(=O)NC4CCCCC4)CC3)nc3cccnc32)c1 -SubComponent,Substitute a Cn1cc(COc2c(F)cc(C(=O)[O-])cc2F)nn1 in the molecule halo with a thiol.,Cn1cc(COc2c(F)cc(C(=O)[O-])cc2S)nn1 -DelComponent,Modify the molecule hydroxyl by removing a OC1CCCCCC1CC1COc2ccccc21.,c1ccc2c(c1)OCC2CC1CCCCCC1 +SubComponent,Substitute a halo in the molecule with a thiol.,Cn1cc(COc2c(F)cc(C(=O)[O-])cc2S)nn1 +DelComponent,Modify the molecule OC1CCCCCC1CC1COc2ccccc21 by removing a hydroxyl.,c1ccc2c(c1)OCC2CC1CCCCCC1 LogP,Optimize the molecule C=C(C)CNC(NCCCn1nc(C)cc1C)=[NH+]CC(=O)N(C)C to have a lower LogP value.,C=C(C)CNC(NC(O)CCn1nc(C)cc1C)=[NH+]CC(=O)N(C)C MR,Modify the molecule O=C1CCC(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)CN1CC[NH+]1CCOCC1 to increase its MR value.,O=CCc1cc(CC2CCN(C(=O)C3CCC(=O)N(CC[NH+]4CCOCC4)C3)CC2)ccc1F QED,Modify the molecule CCC[NH2+]C(CCO)c1nc2ccccc2n1C to have a higher QED value.,CCC[NH2+]C(CCC(=O)[OH])c1nc2ccccc2n1C @@ -16681,7 +16681,7 @@ BondNum,"There is a molecule consisting of 11 single bonds, 1 double bond, 6 rot FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 sulfide group.",CCc1ccc(C(CNC(=O)Nc2nncs2)[NH+](C)C)cc1 AddComponent,Please add a amine to the molecule O=C(NCCCN1CCCC1=O)c1nc2nc(Nc3ccc(F)cc3)ncc2cc1-c1ccccc1Br.,NC1CCN(CCCNC(=O)c2nc3nc(Nc4ccc(F)cc4)ncc3cc2-c2ccccc2Br)C1=O SubComponent,Substitute a hydroxyl in the molecule CC(OC(=O)c1ccc(CO)cc1)C(N)=O with a halo.,CC(OC(=O)c1ccc(CCl)cc1)C(N)=O -DelComponent,Please remove a COC12CCC(c3ccc(C[NH2+]C(CCCC[NH3+])OBO)cc3)(CC1)CC2 from the molecule hydroxyl.,BOC(CCCC[NH3+])[NH2+]Cc1ccc(C23CCC(OC)(CC2)CC3)cc1 +DelComponent,Please remove a hydroxyl from the molecule COC12CCC(c3ccc(C[NH2+]C(CCCC[NH3+])OBO)cc3)(CC1)CC2.,BOC(CCCC[NH3+])[NH2+]Cc1ccc(C23CCC(OC)(CC2)CC3)cc1 LogP,Please optimize the molecule CS(=O)(=O)N1CCC(C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)CC1 to have a lower LogP value.,CS(=O)(=O)N1CCC(C(=O)Nc2ncn(Cc3ccc(O)cc3)n2)CC1 MR,Modify the molecule CCOP(=O)(CCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CC(C)(CC)[NH2+]C(C)(CC)C1C)C(=O)OC1CC(C)(CC)[NH2+]C(C)(CC)C1C)OCC to decrease its MR value.,CCOP(=O)(CCC(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)(C(=O)OC1CC(C)(CC)[NH2+]C(C)(CC)C1C)C(=O)OC1CC(C)(CC)[NH2+]C(C)(CC)C1C)OCC QED,Please optimize the molecule CCCC[n+]1c(-c2ccc(Cl)cc2)oc(NC(=O)C(F)(F)F)c1C(O)c1ccc(Cl)cc1 to have a lower QED value.,CCCC[n+]1c(-c2ccc(NO)cc2)oc(NC(=O)C(F)(F)F)c1C(O)c1ccc(Cl)cc1 @@ -16743,7 +16743,7 @@ AtomNum,"There is a molecule consisting of 11 carbon atoms, and 5 nitrogen atoms BondNum,"Please generate a molecule with 11 single bonds, 1 double bond, 3 rotatable bonds, and 11 aromatic bonds.",O=C([O-])c1ccc(O)c2ncc(NC3CC[NH2+]CC3)cc12 FunctionalGroup,"The molecule has 1 benzene ring group, 2 amide groups, 1 halo group, and 1 sulfide group.",CC(C)NC(=O)C[NH+](C)Cc1nnc(C(=O)Nc2ccc(F)cc2)s1 AddComponent,Add a hydroxyl to the molecule C[S+](CCCc1ccccc1)CC(O)(P(=O)(O)O)P(=O)(O)O.,C[S+](CC(O)(P(=O)(O)O)P(=O)(O)O)C(O)CCc1ccccc1 -SubComponent,Please substitute a O=C(Nc1ccc(C2C[NH2+]CCO2)cc1)c1cnn(-c2cncc(Cl)n2)c1 in the molecule halo with a aldehyde.,CC(=O)c1cncc(-n2cc(C(=O)Nc3ccc(C4C[NH2+]CCO4)cc3)cn2)n1 +SubComponent,Please substitute a halo in the molecule O=C(Nc1ccc(C2C[NH2+]CCO2)cc1)c1cnn(-c2cncc(Cl)n2)c1 with a aldehyde.,CC(=O)c1cncc(-n2cc(C(=O)Nc3ccc(C4C[NH2+]CCO4)cc3)cn2)n1 DelComponent,Remove a halo from the molecule Cc1c(-c2cc(F)c(N)cc2F)ccc2c3oc(CN4CCC(NC(=O)[O-])C4=O)nc3c(=O)n(C3CC3)c12.,Cc1c(-c2ccc(N)cc2F)ccc2c3oc(CN4CCC(NC(=O)[O-])C4=O)nc3c(=O)n(C3CC3)c12 LogP,Optimize the molecule CCc1nc(CN(C)CC[NH2+]C)no1 to have a lower LogP value.,CCc1nc(C(O)N(C)CC[NH2+]C)no1 MR,Modify the molecule CCCN(c1nc(-c2ccc(OC)cc2Cl)c(C)s1)c1c(OCC)ccc2ccccc12 to have a higher MR value.,CCCN(c1nc(-c2ccc(OC)cc2C(=O)[OH])c(C)s1)c1c(OCC)ccc2ccccc12 @@ -16752,7 +16752,7 @@ AtomNum,"Please generate a molecule with 15 carbon atoms, 2 oxygen atoms, and 2 BondNum,"Please generate a molecule composed of 16 single bonds, 3 rotatable bonds, and 6 aromatic bonds.",[NH3+]CC(c1ccc(Cl)c(Br)c1)N1CCC2CCCCC21 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 hydroxyl group.",[NH3+]CC(c1ccccc1)c1nc2ccc(O)cc2[nH]1 AddComponent,Add a hydroxyl to the molecule CCCn1ncc(C(=O)OCC)c1NC(=O)CSc1ccccc1Cl.,CCOC(=O)c1cnn(CCCO)c1NC(=O)CSc1ccccc1Cl -SubComponent,Substitute a CNC(=O)Cc1noc(-c2cnc(OCC3CC3)c(Cl)c2)n1 in the molecule halo with a carboxyl.,CNC(=O)Cc1noc(-c2cnc(OCC3CC3)c(C(=O)[OH])c2)n1 +SubComponent,Substitute a halo in the molecule with a carboxyl.,CNC(=O)Cc1noc(-c2cnc(OCC3CC3)c(C(=O)[OH])c2)n1 DelComponent,Please remove a benzene ring from the molecule COc1ccccc1-n1c(SCCn2c(C)csc2=O)nnc1N1CCCCC1.,COn1c(SCCn2c(C)csc2=O)nnc1N1CCCCC1 LogP,Optimize the molecule COCC[NH2+]Cc1c(C)nn(C(C)C#N)c1C to have a lower LogP value.,COCC[NH2+]Cc1c(C)nn(C(C)O)c1C MR,Modify the molecule CS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1F)c1cccc(C(F)(F)F)c1 to have a lower MR value.,CS(=O)(=O)N(CC(=O)NCCCSCF)c1cccc(C(F)(F)F)c1 @@ -16761,7 +16761,7 @@ AtomNum,"Please generate a molecule with 10 carbon atoms, 3 oxygen atoms, 1 fluo BondNum,"Please generate a molecule with 10 single bonds, 6 rotatable bonds, and 6 aromatic bonds.",COc1cc(OC)cc(OCC(C)CO)c1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, 1 halo group, and 1 sulfone group.",COc1ccc(Br)c(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c1 AddComponent,Please add a carboxyl to the molecule O=C(c1ccccc1)N1CC(C[NH2+]C(c2ccc(C(F)(F)F)cc2)c2cccnc2)C1.,O=C(O)C1C(C[NH2+]C(c2ccc(C(F)(F)F)cc2)c2cccnc2)CN1C(=O)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccc(C(=O)NC2CC2)c1 with a aldehyde.,CC(=O)C12CC3CC(CC(C(=O)OCC(=O)Nc4cccc(C(=O)NC5CC5)c4)(C3)C1)C2 +SubComponent,Modify the molecule O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccc(C(=O)NC2CC2)c1 by substituting a halo with a aldehyde.,CC(=O)C12CC3CC(CC(C(=O)OCC(=O)Nc4cccc(C(=O)NC5CC5)c4)(C3)C1)C2 DelComponent,Remove a halo from the molecule Cc1cc(C(=O)NCCF)ncn1.,CCNC(=O)c1cc(C)ncn1 LogP,Modify the molecule O=C(NC=CC1CC1)NCCc1ccccc1Br to decrease its LogP value.,O=C(NC=CC1CC1)NCC(O)c1ccccc1Br MR,Please modify the molecule O=C(C=Cc1ccccc1Cl)n1nc(-c2ccco2)nc1NCc1ccc(Cl)cc1 to increase its MR value.,O=C(C=Cc1cccc(-c2ccccc2)c1Cl)n1nc(-c2ccco2)nc1NCc1ccc(Cl)cc1 @@ -16779,8 +16779,8 @@ AtomNum,"There is a molecule composed of 13 carbon atoms, 3 oxygen atoms, 4 nitr BondNum,"The molecule has 54 single bonds, 7 double bonds, 6 rotatable bonds, and 30 aromatic bonds.",NC(=O)CC1NC(=O)CC(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O)Oc2ccc(cc2)C(O)C2NC(=O)C(NC(=O)C3NC1=O)c1ccc(O)c(c1)-c1c(cc(O)c(C[NH2+]C3C4CC5CC(C4)CC3C5)c1O)C(C(=O)[O-])NC2=O FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 amine group.",Cc1cc(C(C)(C)C)cc(C)c1-c1c(N)cnn1C AddComponent,Please add a benzene ring to the molecule CCCOc1c(Cl)cc(C(=O)N2CCCC2C[NH2+]C)cc1OCC.,CCCOc1c(Cl)cc(C(=O)N2CCCC2C[NH2+]C)cc1OCCc1ccccc1 -SubComponent,Substitute a COCCOc1ccccc1C(=O)C1C(Br)=C(C2CC2)ON1Br in the molecule halo with a aldehyde.,CC(=O)C1=C(C2CC2)ON(Br)C1C(=O)c1ccccc1OCCOC -DelComponent,Remove a CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4)c(F)c3)CC2)cc1 from the molecule benzene ring.,CC(=O)S(=O)(=O)N1CCC(C(=O)NCc2ccc(-n3ccnc3)c(F)c2)CC1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)C1=C(C2CC2)ON(Br)C1C(=O)c1ccccc1OCCOC +DelComponent,Remove a benzene ring from the molecule CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(-n4ccnc4)c(F)c3)CC2)cc1.,CC(=O)S(=O)(=O)N1CCC(C(=O)NCc2ccc(-n3ccnc3)c(F)c2)CC1 LogP,Please modify the molecule CCCCc1c(C)c(C#N)c2[nH]c3ccccc3[n+]2c1NCCCN(C)C to increase its LogP value.,CCCCc1c(C)c(S)c2[nH]c3ccccc3[n+]2c1NCCCN(C)C MR,Modify the molecule CCCCC(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2ccc(C)cc2)cc1 to have a lower MR value.,CCCCC(=O)Nc1ccc(-n2nc(OC(C)C)nc2C)cc1 QED,Please optimize the molecule COc1cccc(F)c1C(C)(O)Cc1c(F)cccc1Cl to have a lower QED value.,CC(=O)c1cccc(OC)c1C(C)(O)Cc1c(F)cccc1Cl @@ -16824,7 +16824,7 @@ AtomNum,"Please generate a molecule composed of 25 carbon atoms, 3 oxygen atoms, BondNum,"Please generate a molecule with 21 single bonds, and 4 rotatable bonds.",OCC[NH+](C1CCC1)C1CCOC2(CCCCC2)C1 FunctionalGroup,The molecule has and 1 nitro group.,CCc1nn(C)c(N2CCC(C)C(C[NH3+])C2)c1[N+](=O)[O-] AddComponent,Please add a hydroxyl to the molecule COCC[NH2+]CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(N)=O)Cc1cn(C2CC(n3cc(C)c(=O)[nH]c3=O)OC2CO)nn1)Cc1ccccc1)Cc1cn(C2CC(n3cc(C)c(=O)[nH]c3=O)OC2CO)nn1)Cc1ccccc1)Cc1cn(C2CC(n3cc(C)c(=O)[nH]c3=O)OC2CO)nn1)Cc1ccccc1.,COCC[NH2+]CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(N)=O)Cc1cn(C2CC(n3cc(C)c(=O)[nH]c3=O)OC2CO)nn1)Cc1ccccc1)Cc1nnn(C2CC(n3cc(C)c(=O)[nH]c3=O)OC2CO)c1O)Cc1ccccc1)Cc1cn(C2CC(n3cc(C)c(=O)[nH]c3=O)OC2CO)nn1)Cc1ccccc1 -SubComponent,Modify the molecule halo by substituting a COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC(F)(F)F)C(=O)c2ccc(C(F)(F)F)cc2)C1O with a nitro.,COc1cc(C=O)cc(NO)c1OC1C=C(C(=O)NCCO)CC(N(CC(F)(F)F)C(=O)c2ccc(C(F)(F)F)cc2)C1O +SubComponent,Modify the molecule COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC(F)(F)F)C(=O)c2ccc(C(F)(F)F)cc2)C1O by substituting a halo with a nitro.,COc1cc(C=O)cc(NO)c1OC1C=C(C(=O)NCCO)CC(N(CC(F)(F)F)C(=O)c2ccc(C(F)(F)F)cc2)C1O DelComponent,Please remove a benzene ring from the molecule CCNC(NCCNC(=O)OC(C)(C)C)=[NH+]Cc1ccc(NC(=O)NC(C)C)cc1.,CCNC(NCCNC(=O)OC(C)(C)C)=[NH+]CNC(=O)NC(C)C LogP,Please optimize the molecule O=P(N=C(Sc1ccccc1)c1ccccc1)(Oc1ccccc1)Oc1ccccc1 to have a lower LogP value.,O=P(N=C(S)c1ccccc1)(Oc1ccccc1)Oc1ccccc1 MR,Modify the molecule CC[NH+]1CCN(CC(C(=O)NN)c2ccccc2)CC1C to have a higher MR value.,CC[NH+]1CCN(CC(C(=O)NN)c2ccccc2)C(c2ccccc2)C1C @@ -16842,7 +16842,7 @@ AtomNum,"There is a molecule consisting of 24 carbon atoms, 4 oxygen atoms, 5 ni BondNum,"The molecule has 10 single bonds, 3 rotatable bonds, and 5 aromatic bonds.",CCn1nncc1NC1CC(C)(C)C1 FunctionalGroup,"Please generate a molecule composed of 1 hydroxyl group, 1 amide group, and 2 amine groups.",NC1=[NH+]C(=O)C2N=CC(CO)=NC2=[NH+]1 AddComponent,Please add a amine to the molecule CCCN(CC(N)=S)C(=O)c1ccnnc1.,CC(N)CN(CC(N)=S)C(=O)c1ccnnc1 -SubComponent,Modify the molecule halo by substituting a O=C(NCC1CCOC1)c1ccc(F)c2ccccc12 with a thiol.,O=C(NCC1CCOC1)c1ccc(S)c2ccccc12 +SubComponent,Modify the molecule O=C(NCC1CCOC1)c1ccc(F)c2ccccc12 by substituting a halo with a thiol.,O=C(NCC1CCOC1)c1ccc(S)c2ccccc12 DelComponent,Please remove a amide from the molecule CC(C)CC1[NH2+]C(C(C)C)N(CC[NH+]2CCOCC2)C1=O.,CC(C)C[NH2+]C(CC(C)C)C[NH+]1CCOCC1 LogP,Optimize the molecule CCC(C)CNc1c(N)cccc1F to have a higher LogP value.,CCC(C)CNc1ccccc1F MR,Please modify the molecule C#CCOC(=O)CC(C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCc2ccccc2C1 to increase its MR value.,C#CCOC(=O)CC(C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCc2cccc(O)c2C1 @@ -16851,7 +16851,7 @@ AtomNum,"The molecule contains 31 carbon atoms, 5 oxygen atoms, 6 nitrogen atoms BondNum,"The molecule consists of 43 single bonds, 3 double bonds, 18 rotatable bonds, and 30 aromatic bonds.",COC1C(COP(O)(=S)OC2CC(CCP(C)(=O)OC)OC2n2cnc3c(N)ncnc32)OC(n2cnc3c(N)ncnc32)C1OP(O)(=S)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O FunctionalGroup,"There is a molecule composed of 1 nitrile group, and 1 sulfide group.",CN(c1cccs1)c1ccc2c3c(cccc13)C1=C(C#N)C(=O)N=C12 AddComponent,Add a carboxyl to the molecule CC(C)(C)OC(=O)N1CCCC1(C)C(=O)C=N.,CC(C)(CC(=O)O)OC(=O)N1CCCC1(C)C(=O)C=N -SubComponent,Modify the molecule halo by substituting a C[NH+]1C(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C1CC(C)(C)C with a aldehyde.,CC(=O)c1cccc(C2C(C(=O)OC(C)(C)C)[NH+](C)C(CC(C)(C)C)C23C(=O)Nc2cc(Cl)ccc23)c1F +SubComponent,Modify the molecule C[NH+]1C(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C1CC(C)(C)C by substituting a halo with a aldehyde.,CC(=O)c1cccc(C2C(C(=O)OC(C)(C)C)[NH+](C)C(CC(C)(C)C)C23C(=O)Nc2cc(Cl)ccc23)c1F DelComponent,Please remove a halo from the molecule O=C(C=Cc1ccc(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1.,O=C(C=Cc1ccc(O)c(Br)c1)c1ccc([O-])c(Br)c1 LogP,Modify the molecule CCOc1ccc(Oc2ncc(F)cc2C[NH3+])cc1 to increase its LogP value.,CCOc1ccc(Oc2ncc(S)cc2C[NH3+])cc1 MR,Modify the molecule CC1(C)C2CC(=O)C(O)(CO)C1C2 to increase its MR value.,CC1(C)C2CC1C(O)(CO)C(=O)C2c1ccccc1 @@ -16860,7 +16860,7 @@ AtomNum,"There is a molecule composed of 42 carbon atoms, 2 nitrogen atoms, and BondNum,"There is a molecule composed of 8 single bonds, 4 rotatable bonds, and 11 aromatic bonds.",CCc1ccccc1C([NH3+])Cc1nc(C)c(C)s1 FunctionalGroup,"There is a molecule with 1 benzene ring group, and 1 ester group.",CCOC(=O)CC1C(=O)N=c2ccccc2=C(c2ccccc2)N1[O-] AddComponent,Please add a hydroxyl to the molecule C[NH+]=C(NCC1C[NH+]2CCCC2CO1)NC1CCC(SC)C1.,C[NH+]=C(NCC1C[NH+]2CCCC2C(O)O1)NC1CCC(SC)C1 -SubComponent,Please substitute a CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(Br)c(OC)c(OC)c1 in the molecule halo with a nitrile.,CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(C#N)c(OC)c(OC)c1 +SubComponent,Please substitute a halo in the molecule CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(Br)c(OC)c(OC)c1 with a nitrile.,CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(C#N)c(OC)c(OC)c1 DelComponent,Remove a benzene ring from the molecule CC(C)(C)[Si]([Si])c1ccccc1.,CC(C)(C)[Si][Si] LogP,Modify the molecule O=C1CC(c2ccc(Cl)cc2)Cc2nc3nc(SCc4ccccc4Cl)nn3cc21 to have a lower LogP value.,Nc1cc(Cl)ccc1C1CC(=O)c2cn3nc(SCc4ccccc4Cl)nc3nc2C1 MR,Modify the molecule Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)C(c4ccc(O)cc4)C3C2=O)cc1 to have a higher MR value.,Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)C(c4ccc(S)cc4)C3C2=O)cc1 @@ -16869,7 +16869,7 @@ AtomNum,"There is a molecule composed of 19 carbon atoms, 4 oxygen atoms, and 1 BondNum,"There is a molecule with 19 single bonds, 2 double bonds, 1 triple bond, 5 rotatable bonds, and 11 aromatic bonds.",N#CC(Cl)CN1CCN(c2cc3c(cc2F)c(=O)c(OC(=O)[O-])cn3C2CC2)CC1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 nitro group, and 1 sulfone group.",CC1(C)CN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CCC1[NH3+] AddComponent,Add a benzene ring to the molecule O=C(c1ccco1)N1CCC2(CC1)CC(CCOc1cccnc1)CCO2.,O=C(c1ccco1)N1CCC2(CC(CCOc3cccnc3)CCO2)C(c2ccccc2)C1 -SubComponent,Modify the molecule halo by substituting a CNc1nc(C(=O)NCC(O)c2c(Cl)cccc2Cl)cs1 with a thiol.,CNc1nc(C(=O)NCC(O)c2c(S)cccc2Cl)cs1 +SubComponent,Modify the molecule CNc1nc(C(=O)NCC(O)c2c(Cl)cccc2Cl)cs1 by substituting a halo with a thiol.,CNc1nc(C(=O)NCC(O)c2c(S)cccc2Cl)cs1 DelComponent,Modify the molecule Cc1cccc(NC(CO)c2cccs2)c1 by removing a amine.,Cc1cccc(C(CO)c2cccs2)c1 LogP,Modify the molecule Cc1ccc(C)c(C(O)C[NH+](C)Cc2nnc3ccccn23)c1 to increase its LogP value.,Cc1ccc(C)c(C(C#N)C[NH+](C)Cc2nnc3ccccn23)c1 MR,Modify the molecule Clc1cccc(C[NH2+]Cc2cccnn2)c1Cl to have a higher MR value.,CC(=O)c1cccc(C[NH2+]Cc2cccnn2)c1Cl @@ -16879,7 +16879,7 @@ BondNum,"The molecule is composed of 12 single bonds, 1 double bond, 6 rotatable FunctionalGroup,Please generate a molecule consisting and 1 hydroxyl group.,OC1(CC2CC3CCC2C3)CC1 AddComponent,Modify the molecule CC(=O)Nc1cccc(SC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)c1 by adding a benzene ring.,CC(=O)Nc1cccc(SC(C(=O)Nc2cccc(C(F)(F)F)c2-c2ccccc2)c2ccccc2)c1 SubComponent,Substitute a halo in the molecule Cc1ccc(NS(=O)(=O)c2cc(Br)cc(C[NH3+])c2F)cc1 with a carboxyl.,Cc1ccc(NS(=O)(=O)c2cc(C(=O)[OH])cc(C[NH3+])c2F)cc1 -DelComponent,Modify the molecule halo by removing a COc1ccc2c3c([nH]c2c1)C(CO)[NH+](C)CC31CN(S(=O)(=O)c2cccc(F)c2)C1.,COc1ccc2c3c([nH]c2c1)C(CO)[NH+](C)CC31CN(S(=O)(=O)c2ccccc2)C1 +DelComponent,Modify the molecule COc1ccc2c3c([nH]c2c1)C(CO)[NH+](C)CC31CN(S(=O)(=O)c2cccc(F)c2)C1 by removing a halo.,COc1ccc2c3c([nH]c2c1)C(CO)[NH+](C)CC31CN(S(=O)(=O)c2ccccc2)C1 LogP,Optimize the molecule Fc1ccc(Br)cc1CNc1cccc2n[se]nc12 to have a higher LogP value.,Sc1ccc(Br)cc1CNc1cccc2n[se]nc12 MR,Optimize the molecule CC(C)=Cc1ccc(C#N)c(=S)[nH]1 to have a lower MR value.,CC(C)=Cc1cccc(=S)[nH]1 QED,Please modify the molecule COc1cc(CNC(=O)C2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCO)cc3)OC2c2ccccc2CN=[N+]=[N-])cc(OC)c1 to decrease its QED value.,COc1cc(CNC(=O)C2(Cc3ccccc3CN=[N+]=[N-])N=C(c3ccc(OCCCI)cc3)OC2c2ccccc2CN=[N+]=[N-])cc(OC)c1 @@ -16888,7 +16888,7 @@ BondNum,"There is a molecule consisting of 6 single bonds, 1 double bond, 4 rota FunctionalGroup,"The molecule has 1 benzene ring group, 1 amide group, 1 nitro group, and 1 halo group.",CN(CCOc1cccc([N+](=O)[O-])c1)C(=O)CCCl AddComponent,Modify the molecule CCC1CCC(C(C)CC(=O)[O-])CC1 by adding a benzene ring.,CC(CC(=O)[O-])C1CCC(CCc2ccccc2)CC1 SubComponent,Substitute a halo in the molecule C[NH+]=C(NCc1csc(Br)c1)NC1C[NH+](C2CC2)CC1C with a thiol.,C[NH+]=C(NCc1csc(S)c1)NC1C[NH+](C2CC2)CC1C -DelComponent,Modify the molecule amine by removing a CCOc1cc(N2CCOCC2)c(OCC)c2c1NCC2.,CCOc1cc(N2CCOCC2)c(OCC)c2c1CC2 +DelComponent,Modify the molecule CCOc1cc(N2CCOCC2)c(OCC)c2c1NCC2 by removing a amine.,CCOc1cc(N2CCOCC2)c(OCC)c2c1CC2 LogP,Optimize the molecule Cc1nn(Cc2c(Cl)cccc2Cl)c2cc(Br)cnc12 to have a lower LogP value.,Cc1nn(Cc2ccccc2Cl)c2cc(Br)cnc12 MR,Please optimize the molecule O=C1COc2cc(OCc3ccc(OC(F)(F)F)cc3)ccc2N1 to have a higher MR value.,N#CC(F)(F)Oc1ccc(COc2ccc3c(c2)OCC(=O)N3)cc1 QED,Please modify the molecule N#CC(=Cc1ccc(I)o1)C(=O)NCC1CCCO1 to increase its QED value.,O=C(C=Cc1ccc(I)o1)NCC1CCCO1 @@ -16896,7 +16896,7 @@ AtomNum,"There is a molecule with 13 carbon atoms, 3 nitrogen atoms, 1 sulfur at BondNum,"There is a molecule composed of 12 single bonds, 1 double bond, 4 rotatable bonds, and 6 aromatic bonds.",COC(=O)CC1COC(c2cccc(OC)c2)O1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 ester group, 1 amide group, 2 halo groups, and 1 sulfide group.",O=C(OCC(=O)N1CCc2sccc2C1)c1ccccc1-n1ncc(Cl)c(Cl)c1=O AddComponent,Add a hydroxyl to the molecule CC(C)(CC(=O)[O-])NC(=O)CC1([NH3+])CCCCC1.,CC(C)(CC(=O)[O-])NC(=O)C(O)C1([NH3+])CCCCC1 -SubComponent,Modify the molecule hydroxyl by substituting a CC(O)C[As](=O)([O-])c1ccccc1Cl with a thiol.,CC(S)C[As](=O)([O-])c1ccccc1Cl +SubComponent,Modify the molecule CC(O)C[As](=O)([O-])c1ccccc1Cl by substituting a hydroxyl with a thiol.,CC(S)C[As](=O)([O-])c1ccccc1Cl DelComponent,Modify the molecule CCC1(C(=O)[O-])CCN(C(=O)N(C)c2ccc(O)cc2)C1 by removing a hydroxyl.,CCC1(C(=O)[O-])CCN(C(=O)N(C)c2ccccc2)C1 LogP,Optimize the molecule CC1C2CC3CN=CCC4=C(C3)CC1C(=C4)[NH2+]2 to have a higher LogP value.,CC1C2CC3CN=C(c4ccccc4)CC4=C(C3)CC1C(=C4)[NH2+]2 MR,Please optimize the molecule CCc1nnc(CCl)n1-c1ccc(C)cc1C to have a lower MR value.,CCc1nnc(CCl)n1CC @@ -16905,8 +16905,8 @@ AtomNum,"There is a molecule composed of 13 carbon atoms, 5 oxygen atoms, and 1 BondNum,"Please generate a molecule with 45 single bonds, 12 rotatable bonds, and 90 aromatic bonds.",Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccc3c(c2)C(C)(C)c2cc(N(c4ccc5c(c4)C(C)(C)c4cc(N(c6ccc(C)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)ccc4-5)c4ccc5c(c4)C(C)(C)c4cc(N(c6ccc(C)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)ccc4-5)ccc2-3)cc1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, and 1 ester group.",CCC(CC)[NH+](C)Cc1ccccc1CC(=O)OC AddComponent,Modify the molecule OC(c1ccc(OC2CC2)cc1)c1cnccn1 by adding a benzene ring.,OC(c1ccc(OC2CC2)c(-c2ccccc2)c1)c1cnccn1 -SubComponent,Substitute a COc1cc(C(=O)N2CC(NC(=O)C([NH3+])CCCC[NH3+])CC2C(=O)[O-])ccc1O in the molecule hydroxyl with a aldehyde.,CC(=O)c1ccc(C(=O)N2CC(NC(=O)C([NH3+])CCCC[NH3+])CC2C(=O)[O-])cc1OC -DelComponent,Modify the molecule benzene ring by removing a COc1ccc(CC[NH+]=C(N)N)cc1C.,COC(C)C[NH+]=C(N)N +SubComponent,Substitute a hydroxyl in the molecule with a aldehyde.,CC(=O)c1ccc(C(=O)N2CC(NC(=O)C([NH3+])CCCC[NH3+])CC2C(=O)[O-])cc1OC +DelComponent,Modify the molecule COc1ccc(CC[NH+]=C(N)N)cc1C by removing a benzene ring.,COC(C)C[NH+]=C(N)N LogP,Please modify the molecule C#CCNC(=O)C(C)Sc1nnc(-c2ccccc2)n1-c1ccc(OC)cc1 to decrease its LogP value.,C#CCNC(=O)C(C)Sc1nncn1-c1ccc(OC)cc1 MR,Please modify the molecule O=C(NCCc1cn[nH]c1)N1CCC(C2CCOCC2)C1 to increase its MR value.,O=C(NCCc1cn[nH]c1)N1CC(O)C(C2CCOCC2)C1 QED,Please optimize the molecule CCOP1(=O)OC(c2ccc(OC)cc2)=C(c2ccc(C)cc2)C=C1C to have a higher QED value.,CCOP1(=O)OC(OC)=C(c2ccc(C)cc2)C=C1C @@ -16914,8 +16914,8 @@ AtomNum,"There is a molecule with 30 carbon atoms, 4 oxygen atoms, 3 nitrogen at BondNum,"The molecule contains 9 single bonds, 1 double bond, 4 rotatable bonds, and 12 aromatic bonds.",COCc1ncc(C(=O)Nc2nc(C)cc(C)n2)c(Cl)n1 FunctionalGroup,There is a molecule with and 1 ester group.,C=CC(=O)OC(C)(C)C(C)[NH3+] AddComponent,Modify the molecule CCNC(=O)C(CCn1c(=O)cc(Cl)[nH]c1=O)N(O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1 by adding a benzene ring.,CCNC(=O)C(CCn1c(=O)cc(Cl)[nH]c1=O)N(O)S(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)cc1 -SubComponent,Please substitute a CCC([NH3+])c1ccn(Cc2cccc([N+](=O)[O-])c2C)c1 in the molecule nitro with a thiol.,CCC([NH3+])c1ccn(Cc2cccc([SH]=O)c2C)c1 -DelComponent,Remove a O=C([O-])C1(Cc2csc(Cl)c2)CCCS1 from the molecule halo.,O=C([O-])C1(Cc2ccsc2)CCCS1 +SubComponent,Please substitute a nitro in the molecule CCC([NH3+])c1ccn(Cc2cccc([N+](=O)[O-])c2C)c1 with a thiol.,CCC([NH3+])c1ccn(Cc2cccc([SH]=O)c2C)c1 +DelComponent,Remove a halo from the molecule O=C([O-])C1(Cc2csc(Cl)c2)CCCS1.,O=C([O-])C1(Cc2ccsc2)CCCS1 LogP,Optimize the molecule NC(=O)CSc1ccccc1NCc1ccc(F)c(Br)c1 to have a higher LogP value.,Fc1ccc(CNc2ccccc2S)cc1Br MR,Please modify the molecule CC(=N[NH+]=C(N)N)c1cc(NC(=O)CCC[NH+]=C(N)N)cc(C(C)=N[NH+]=C(N)N)c1 to decrease its MR value.,CC(=N[NH+]=CN)c1cc(NC(=O)CCC[NH+]=C(N)N)cc(C(C)=N[NH+]=C(N)N)c1 QED,Modify the molecule CS(=O)(=O)Cc1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2 to have a lower QED value.,CS(=O)(=O)C(O)c1cc(N)ccc1S(=O)(=O)Cc1ccc2c(c1)B(O)OC2 @@ -16923,7 +16923,7 @@ AtomNum,"There is a molecule composed of 19 carbon atoms, 3 oxygen atoms, and 3 BondNum,"The molecule contains 8 single bonds, 2 double bonds, 2 triple bonds, 4 rotatable bonds, and 6 aromatic bonds.",C#CCN(CC#N)S(=O)(=O)c1cc(Br)ccc1Br FunctionalGroup,"There is a molecule consisting of 1 benzene ring group, 1 hydroxyl group, and 1 amide group.",Cc1cc(C#CCCO)cc(NC(=O)c2c[nH]c(=O)[nH]2)c1 AddComponent,Modify the molecule CCCOc1ccccc1C(CC1CCCCO1)[NH2+]C by adding a hydroxyl.,C[NH2+]C(CC1CCCCO1)c1ccccc1OCC(C)O -SubComponent,Modify the molecule hydroxyl by substituting a Cn1ccnc1C([NH2+]CC1(O)CCOCC1)c1cccs1 with a aldehyde.,CC(=O)C1(C[NH2+]C(c2cccs2)c2nccn2C)CCOCC1 +SubComponent,Modify the molecule Cn1ccnc1C([NH2+]CC1(O)CCOCC1)c1cccs1 by substituting a hydroxyl with a aldehyde.,CC(=O)C1(C[NH2+]C(c2cccs2)c2nccn2C)CCOCC1 DelComponent,Remove a amine from the molecule CCNC(NC(C)CCC[NH+](CC)CC)=[NH+]Cc1cc(C(CC)CC)no1.,CCNC(=[NH+]Cc1cc(C(CC)CC)no1)C(C)CCC[NH+](CC)CC LogP,Please optimize the molecule C1=Cc2cc(-n3c4ccccc4c4ccccc43)ccc2Nc2ccccc21 to have a higher LogP value.,C1=Cc2cc(-n3c4ccccc4c4ccccc43)ccc2-c2ccccc21 MR,Please optimize the molecule CC(CC#N)NC(=O)c1cc(O)ccc1Cl to have a higher MR value.,CC(=O)CC(C)NC(=O)c1cc(O)ccc1Cl @@ -16950,7 +16950,7 @@ AtomNum,"The molecule consists of 16 carbon atoms, 2 oxygen atoms, 1 nitrogen at BondNum,"There is a molecule with 22 single bonds, 2 double bonds, 11 rotatable bonds, and 12 aromatic bonds.",CCCS(=O)(=O)c1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCC FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 1 amide group, 1 amine group, and 1 halo group.",CC(Nc1ccc(F)cc1)C(N)=O AddComponent,Please add a benzene ring to the molecule Cc1[nH]ncc1CCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1C(C)C.,Cc1[nH]ncc1CCCNC(=O)c1cnn(-c2ccc(-c3ccccc3)c(Cl)c2)c1C(C)C -SubComponent,Please substitute a CCC[NH2+]C(c1ccoc1)c1ccc(F)c(F)c1 in the molecule halo with a hydroxyl.,CCC[NH2+]C(c1ccoc1)c1ccc(O)c(F)c1 +SubComponent,Please substitute a halo in the molecule CCC[NH2+]C(c1ccoc1)c1ccc(F)c(F)c1 with a hydroxyl.,CCC[NH2+]C(c1ccoc1)c1ccc(O)c(F)c1 DelComponent,Remove a amine from the molecule c1cc2c(c(C3CCOC4(CCC4)C3)c1)NCCC2.,c1cc2c(c(C3CCOC4(CCC4)C3)c1)CCC2 LogP,Optimize the molecule C[NH2+]C(Cc1cccc(F)c1F)c1ccc(C)cc1Br to have a lower LogP value.,C[NH2+]C(Cc1cccc(F)c1)c1ccc(C)cc1Br MR,Please optimize the molecule COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CC[NH+](Cc4ccccc4)CC3)C2)cc1C to have a lower MR value.,COc1ccc(S(=O)(=O)N2CCCC3C[NH+](Cc4ccccc4)CCC32)cc1C @@ -16968,7 +16968,7 @@ AtomNum,"Please generate a molecule consisting 15 carbon atoms, 1 oxygen atom, 3 BondNum,"The molecule contains 10 single bonds, 4 rotatable bonds, and 12 aromatic bonds.",COc1cc(F)c(Br)cc1C([NH3+])Cc1ccc(F)c(F)c1 FunctionalGroup,"The molecule has 1 ester group, and 4 halo groups.",CCOC(=O)c1cc(Br)c(C(F)(F)F)cn1 AddComponent,Please add a benzene ring to the molecule COCCCN(C(=O)c1ccccc1Br)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.,COCC(CN(C(=O)c1ccccc1Br)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a C=CCOc1c(Br)cc(C[NH+]2CCC3(CC[NH2+]CC3)C2)cc1OC with a hydroxyl.,C=CCOc1c(O)cc(C[NH+]2CCC3(CC[NH2+]CC3)C2)cc1OC +SubComponent,Modify the molecule C=CCOc1c(Br)cc(C[NH+]2CCC3(CC[NH2+]CC3)C2)cc1OC by substituting a halo with a hydroxyl.,C=CCOc1c(O)cc(C[NH+]2CCC3(CC[NH2+]CC3)C2)cc1OC DelComponent,Remove a amide from the molecule Cc1cccc(OCC(=O)NCCSCc2ccccc2)c1.,Cc1cccc(OCCSCc2ccccc2)c1 LogP,Modify the molecule CC(C)c1cccc(OCC(C)(CO)[NH2+]C2CC2)c1 to have a lower LogP value.,CC(C)c1cccc(OCC(C)(CNO)[NH2+]C2CC2)c1 MR,Modify the molecule Cc1cc(N)cc(-c2nc(CC[NH+](C)C)no2)c1C to decrease its MR value.,CCNc1nc(CC[NH+](C)C)no1 @@ -16978,7 +16978,7 @@ BondNum,"The molecule consists of 6 single bonds, 2 rotatable bonds, and 12 arom FunctionalGroup,"The molecule is composed of 1 benzene ring group, 1 nitrile group, 1 sulfide group, and 1 sulfone group.",N#CCCN(Cc1ccccc1)S(=O)(=O)c1cccs1 AddComponent,Please add a aldehyde to the molecule CC(O)CC1CC2CC1C1C3C=CC(C3)C21.,CC(O)CC1CC2CC1C1(CC=O)C3C=CC(C3)C21 SubComponent,Modify the molecule O=C1CCCC2=C1C(c1ccccc1)C1C(O)CCCC1[NH2+]2 by substituting a hydroxyl with a aldehyde.,CC(=O)C1CCCC2[NH2+]C3=C(C(=O)CCC3)C(c3ccccc3)C21 -DelComponent,Remove a COc1ccc(OCc2ccc(OC)c(F)c2)c(CO)c1 from the molecule halo.,COc1ccc(COc2ccc(OC)cc2CO)cc1 +DelComponent,Remove a halo from the molecule COc1ccc(OCc2ccc(OC)c(F)c2)c(CO)c1.,COc1ccc(COc2ccc(OC)cc2CO)cc1 LogP,Please modify the molecule COc1ccc(OC(C)c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2CC(C)C)cc1 to decrease its LogP value.,CC(=O)c1cccc(NC(=O)CSc2nnc(C(C)Oc3ccc(OC)cc3)n2CC(C)C)c1 MR,Modify the molecule CCOC(=O)c1sc(-c2ccc(F)cc2)nc1NC(=O)OC(C)(C)C to increase its MR value.,CC(C)(C)OC(=O)Nc1nc(-c2ccc(F)cc2)sc1C(=O)OCCc1ccccc1 QED,Modify the molecule CCCc1ccc2c(F)c(-c3cc(F)c(-c4cc(F)c(C(F)(F)Oc5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)ccc2c1 to have a higher QED value.,CCCc1ccc2c(O)c(-c3cc(F)c(-c4cc(F)c(C(F)(F)Oc5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)ccc2c1 @@ -16996,7 +16996,7 @@ BondNum,"Please generate a molecule with 16 single bonds, 1 double bond, 1 tripl FunctionalGroup,"The molecule is composed of 2 benzene ring groups, 1 amide group, and 2 halo groups.",Cc1cc(C)c(NC(=O)c2cc(F)ccc2F)c(C)c1 AddComponent,Please add a hydroxyl to the molecule C[NH2+]C(C)c1cccc(Oc2c(C)ccc(C)c2C)c1.,C[NH2+]C(C)(O)c1cccc(Oc2c(C)ccc(C)c2C)c1 SubComponent,Please substitute a halo in the molecule Cc1ccc(-c2nc3ccc(Br)c(C)n3c2N)cc1Br with a nitrile.,Cc1ccc(-c2nc3ccc(C#N)c(C)n3c2N)cc1Br -DelComponent,Remove a Cc1cc(Br)cc(N)c1NC(=O)CC1CC1 from the molecule halo.,Cc1cccc(N)c1NC(=O)CC1CC1 +DelComponent,Remove a halo from the molecule Cc1cc(Br)cc(N)c1NC(=O)CC1CC1.,Cc1cccc(N)c1NC(=O)CC1CC1 LogP,Optimize the molecule CCCC([NH3+])CNc1nccn1CC to have a higher LogP value.,CCCC([NH3+])Cc1nccn1CC MR,Modify the molecule CCOP(=O)(C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)C(OC(=O)c1ccc(Br)cc1)c1ccccc1 to have a lower MR value.,CCOP(=O)(C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)C(OC(=O)c1ccc(O)cc1)c1ccccc1 QED,Modify the molecule CCCCC(=CCCCCCO)CCCC to have a lower QED value.,CCCCC(=CCCCCCCl)CCCC @@ -17014,7 +17014,7 @@ BondNum,"Please generate a molecule composed of 5 single bonds, 2 double bonds, FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 2 amine groups.",CCOc1cc(N)cc(NCC2CCC(C)CC2)c1 AddComponent,Please add a amine to the molecule CNc1cnccc1C(=O)NCCCNS(C)(=O)=O.,CNc1cnccc1C(=O)NCC(N)CNS(C)(=O)=O SubComponent,Please substitute a halo in the molecule O=C(CSc1ccc(Br)cc1)NNC(=O)Cc1ccccc1 with a thiol.,O=C(CSc1ccc(S)cc1)NNC(=O)Cc1ccccc1 -DelComponent,Remove a COc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1Cl from the molecule benzene ring.,CON(Cl)C(=O)c1ccnc(N2CCCCC2)c1 +DelComponent,Remove a benzene ring from the molecule COc1ccc(NC(=O)c2ccnc(N3CCCCC3)c2)cc1Cl.,CON(Cl)C(=O)c1ccnc(N2CCCCC2)c1 LogP,Modify the molecule CCn1nc(C)c(Br)c1CC(=O)c1ccc(OC)nn1 to increase its LogP value.,CCn1nc(C)c(Br)c1CC(=O)c1nnc(OC)cc1-c1ccccc1 MR,Modify the molecule O=C(C1CC2C=CC1C2)N1CCC(c2nn[n-]n2)CC1 to have a lower MR value.,C1=CC2CC1CC1CC(c3nn[n-]n3)CC21 QED,Modify the molecule Cc1nc(Cl)c(C(C#N)N2CC[NH+](C)CC2)n1C to have a lower QED value.,Cc1nc(Cl)c(CN2CC[NH+](C)CC2)n1C @@ -17022,7 +17022,7 @@ AtomNum,"The molecule is composed of 42 carbon atoms, 5 oxygen atoms, 6 nitrogen BondNum,"The molecule consists of 12 single bonds, 3 double bonds, 4 rotatable bonds, and 22 aromatic bonds.",COc1ccc2c(c1)c(C=C1Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C1=O)cn2C FunctionalGroup,"The molecule has 1 benzene ring group, 1 amide group, and 1 halo group.",CCN(CC)c1nccc(C(=O)Nc2ccc(OC)c(Cl)c2)n1 AddComponent,Please add a benzene ring to the molecule CCCCCC(CCCCC)CCOCCCCCCCCCC1(CCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCC(C[NH+]2CCOCC2)O1.,CCCCCC(CCCCC)CCOC(=O)CCCCCCCCC1(CCCCCCCCCOC(CC(CCCCC)CCCCC)c2ccccc2)OCC(C[NH+]2CCOCC2)O1 -SubComponent,Substitute a COCC(NC(=O)c1ccnc(Cl)c1)C(C)C in the molecule halo with a aldehyde.,CC(=O)c1cc(C(=O)NC(COC)C(C)C)ccn1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1cc(C(=O)NC(COC)C(C)C)ccn1 DelComponent,Remove a amine from the molecule CC(=O)N(CCNS(=O)(=O)c1cc(C)ccc1C)c1ccc(F)c(F)c1.,CC(=O)N(CCS(=O)(=O)c1cc(C)ccc1C)c1ccc(F)c(F)c1 LogP,Please modify the molecule COc1ccc(C[NH+](C)CC2CCCC2)cc1 to decrease its LogP value.,COc1ccc(C[NH+](C)CC2CCC(O)C2)cc1 MR,Please modify the molecule Cc1[nH]c(=O)ccc1-c1cccc(Cl)c1 to increase its MR value.,CC(=O)c1cccc(-c2ccc(=O)[nH]c2C)c1 @@ -17032,7 +17032,7 @@ BondNum,"The molecule is composed of 20 single bonds, 2 double bonds, 8 rotatabl FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 ketone group, and 1 halo group.",CC(=O)c1cnnn1-c1ccc(F)cc1 AddComponent,Please add a hydroxyl to the molecule Nc1nnc(NCCCc2ccccc2)o1.,Nc1nnc(NCC(O)Cc2ccccc2)o1 SubComponent,Modify the molecule COc1ccc(C2=C(O)C(=O)N(c3cc(Cl)ccc3OC)C2c2ccccc2OC)c(OC)c1 by substituting a hydroxyl with a carboxyl.,COc1ccc(C2=C(C(=O)[OH])C(=O)N(c3cc(Cl)ccc3OC)C2c2ccccc2OC)c(OC)c1 -DelComponent,Modify the molecule halo by removing a CC(Cc1c(F)cccc1Cl)N=O.,CC(Cc1ccccc1F)N=O +DelComponent,Modify the molecule CC(Cc1c(F)cccc1Cl)N=O by removing a halo.,CC(Cc1ccccc1F)N=O LogP,Modify the molecule CCCCCCCCCCCC(=O)OC(CC)CCOCC(CO)N=[N+]=[N-] to decrease its LogP value.,CCCCCCCCCCCC(=O)OC(CC)CCOCC(N=[N+]=[N-])C(O)O MR,Modify the molecule COc1cc(Cl)c(C(=O)NC(=O)NCC2CC2)cc1OCc1ccccc1 to have a higher MR value.,CC(=O)c1cc(OC)c(OCc2ccccc2)cc1C(=O)NC(=O)NCC1CC1 QED,Please optimize the molecule CC(=O)CC=CC#CCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 to have a higher QED value.,CC(=O)CC=CC#CCC1CN(c2ccc(N3CCOCC3)c(O)c2)C(=O)O1 @@ -17041,7 +17041,7 @@ BondNum,"There is a molecule consisting of 14 single bonds, 1 double bond, and 9 FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 amide group, and 3 halo groups.",CC([NH2+]CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(Cl)cc1 AddComponent,Modify the molecule CCc1cc(CC([NH3+])c2cccc(Cl)c2C)n(CC)n1 by adding a amine.,CCc1cc(CC([NH3+])c2cccc(Cl)c2C)n(C(C)N)n1 SubComponent,Substitute a halo in the molecule [NH3+]C(c1c[nH]c(F)c1)C1CC1 with a carboxyl.,[NH3+]C(c1c[nH]c(C(=O)[OH])c1)C1CC1 -DelComponent,Modify the molecule benzene ring by removing a Cc1oc2cc(OCC(=O)c3ccc(-c4ccccc4)cc3)ccc2c(=O)c1-c1ccc(F)cc1.,Cc1oc2cc(OCC(=O)c3ccc(-c4ccccc4)cc3)ccc2c(=O)c1F +DelComponent,Modify the molecule Cc1oc2cc(OCC(=O)c3ccc(-c4ccccc4)cc3)ccc2c(=O)c1-c1ccc(F)cc1 by removing a benzene ring.,Cc1oc2cc(OCC(=O)c3ccc(-c4ccccc4)cc3)ccc2c(=O)c1F LogP,Please optimize the molecule CCCCCCSc1ccc(SCCCCCC)c(C#N)c1C#N to have a lower LogP value.,CCCCCCSc1ccc(SCC(N)CCCC)c(C#N)c1C#N MR,Please optimize the molecule Cc1cc(F)ccc1-c1cc(C2=NC(C(=O)[O-])CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 to have a lower MR value.,Cc1cc(F)ccc1-c1cc(C2=NC(C(=O)[O-])CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)F)cc(C(F)(F)F)c1 QED,Modify the molecule O=C(NC1CC[NH2+]C1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1 to decrease its QED value.,O=C(NC1CC[NH2+]C1)c1ccc(F)c(NCc2cnc(Nc3cccc(-c4ccccc4)n3)s2)c1 @@ -17050,7 +17050,7 @@ BondNum,"There is a molecule composed of 21 single bonds, 2 double bonds, 6 rota FunctionalGroup,"Please generate a molecule composed of 1 ketone group, and 1 nitrile group.",Cc1cc(C(=O)C[NH+]2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(C)n1C1CC1 AddComponent,Please add a nitrile to the molecule CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CC[NH+](C)CC6)cccc5[nH]4)c3c2)c1.,CCCC(=O)Nc1cncc(-c2cc(C#N)c3[nH]nc(-c4cc5c(N6CC[NH+](C)CC6)cccc5[nH]4)c3c2)c1 SubComponent,Please substitute a halo in the molecule Cc1cccc(COc2ccc(C=NOCc3ccccc3C#N)cc2Br)c1 with a aldehyde.,CC(=O)c1cc(C=NOCc2ccccc2C#N)ccc1OCc1cccc(C)c1 -DelComponent,Modify the molecule halo by removing a [NH3+]C(CNc1nc(-c2cccnc2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1.,[NH3+]C(CNc1nc(-c2cccnc2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)F)cc1 +DelComponent,Modify the molecule [NH3+]C(CNc1nc(-c2cccnc2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1 by removing a halo.,[NH3+]C(CNc1nc(-c2cccnc2)c(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)F)cc1 LogP,Please optimize the molecule CC(C[NH3+])CC1Cc2cccc(Cl)c2N1C to have a lower LogP value.,CC(C[NH3+])CC1Cc2ccccc2N1C MR,Modify the molecule C[NH2+]C(CSC1CCCC1)c1c[nH+]ccc1N to have a higher MR value.,C[NH2+]C(CSC1CCCC1O)c1c[nH+]ccc1N QED,Modify the molecule CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(CCS(C)(=O)=O)CC1 to increase its QED value.,CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)N(F)F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(CCS(C)(=O)=O)CC1 @@ -17058,7 +17058,7 @@ AtomNum,"There is a molecule consisting of 14 carbon atoms, 3 oxygen atoms, 3 ni BondNum,"The molecule has 17 single bonds, 3 double bonds, 4 rotatable bonds, and 14 aromatic bonds.",CC1=CCC(n2nc(C3CCC[NH2+]C3)cc2NC(=O)c2cn[nH]cccnc2C)C=C1 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 ester group, and 1 sulfide group.",C=CCNC(=O)N(CCCC)c1cccc(Sc2ccc(CC(=O)OCC)cc2)c1 AddComponent,Please add a hydroxyl to the molecule CCCC1(C(=O)Cc2cccc(OC)c2F)CC[NH2+]C1.,CCCC1(C(=O)Cc2cccc(OCO)c2F)CC[NH2+]C1 -SubComponent,Modify the molecule hydroxyl by substituting a O=C1CCC(CSCCO)N1 with a nitrile.,N#CCCSCC1CCC(=O)N1 +SubComponent,Modify the molecule O=C1CCC(CSCCO)N1 by substituting a hydroxyl with a nitrile.,N#CCCSCC1CCC(=O)N1 DelComponent,Remove a halo from the molecule COCC(NC(=O)c1cc(=O)nc(-c2ccsc2)[nH]1)c1ccc(OC(F)(F)F)c(F)c1.,COCC(NC(=O)c1cc(=O)nc(-c2ccsc2)[nH]1)c1ccc(OC(F)(F)F)cc1 LogP,Please modify the molecule Fc1ccc(OCC2C[NH2+]CCO2)c2c1CC=C2 to decrease its LogP value.,C1=Cc2c(cccc2OCC2C[NH2+]CCO2)C1 MR,Please modify the molecule C#CCN(Cc1ccc(C)cc1)C(=O)NC1CC[NH+](CC(=O)NC)CC1 to decrease its MR value.,C#CCN(Cc1ccc(C)cc1)C(=O)NC1CC[NH+](C)CC1 @@ -17067,7 +17067,7 @@ AtomNum,"Please generate a molecule consisting 13 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule composed of 8 single bonds, 3 double bonds, 4 rotatable bonds, and 11 aromatic bonds.",COc1ccsc1C(=O)Nc1cc(S(N)(=O)=O)ccc1F FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 ketone group, and 1 halo group.",CCc1ccc(C(=O)c2cc(Cl)ccc2C)cc1CC AddComponent,Add a carboxyl to the molecule c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)c(-c7ccccc7)c(-c7ccccc7)c6-c6ccccc6)c5)c4)nc4c3oc3ccccc34)c2)cc1.,O=C(O)c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1-c1cccc(-c2nc(-c3cccc(-c4ccccc4)c3)c3oc4ccccc4c3n2)c1 -SubComponent,Modify the molecule hydroxyl by substituting a CC(C)(C)OC(=O)N1CC2CC2(c2ccc(N3CC(CO)OC3=O)cc2)C1 with a thiol.,CC(C)(C)OC(=O)N1CC2CC2(c2ccc(N3CC(CS)OC3=O)cc2)C1 +SubComponent,Modify the molecule CC(C)(C)OC(=O)N1CC2CC2(c2ccc(N3CC(CO)OC3=O)cc2)C1 by substituting a hydroxyl with a thiol.,CC(C)(C)OC(=O)N1CC2CC2(c2ccc(N3CC(CS)OC3=O)cc2)C1 DelComponent,Modify the molecule O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 by removing a halo.,O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 LogP,Optimize the molecule CCCn1c(=O)c2ccc(C(=O)NC(C)CC)cc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12 to have a higher LogP value.,CCCn1c(=O)c2cc(-c3ccccc3)c(C(=O)NC(C)CC)cc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12 MR,Optimize the molecule COc1cc(-c2cc(-c3ccc(C(N)=O)cc3)cnc2N)cc(OC)c1OC to have a lower MR value.,COc1cc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)cc(OC)c1OC @@ -17085,8 +17085,8 @@ AtomNum,"The molecule contains 11 carbon atoms, 1 oxygen atom, 3 nitrogen atoms, BondNum,"The molecule contains 4 single bonds, 2 double bonds, 2 rotatable bonds, and 9 aromatic bonds.",O=C([O-])C=Cc1[nH]cnc2ncnc1-2 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, and 2 amine groups.",COc1ccc(NC(=S)NCc2ccccc2CN2CCCC2=O)cn1 AddComponent,Please add a benzene ring to the molecule C[NH+]1CCOC(c2noc(-c3cccc(O)c3)n2)C1.,C[NH+]1CCOC(c2noc(-c3cc(O)ccc3-c3ccccc3)n2)C1 -SubComponent,Modify the molecule halo by substituting a CC1OCCC1(C)n1nnnc1-c1cc(N)ccc1Br with a nitrile.,CC1OCCC1(C)n1nnnc1-c1cc(N)ccc1C#N -DelComponent,Remove a CC1=C(C(=O)[O-])C(c2ccccc2[N+](=O)[O-])C(C(=O)[O-])=NN1 from the molecule benzene ring.,CC1=C(C(=O)[O-])C([N+](=O)[O-])C(C(=O)[O-])=NN1 +SubComponent,Modify the molecule CC1OCCC1(C)n1nnnc1-c1cc(N)ccc1Br by substituting a halo with a nitrile.,CC1OCCC1(C)n1nnnc1-c1cc(N)ccc1C#N +DelComponent,Remove a benzene ring from the molecule CC1=C(C(=O)[O-])C(c2ccccc2[N+](=O)[O-])C(C(=O)[O-])=NN1.,CC1=C(C(=O)[O-])C([N+](=O)[O-])C(C(=O)[O-])=NN1 LogP,Modify the molecule CC(=O)N1CCCC(C(=O)NCC(O)CS(=O)(=O)c2cccs2)C1 to decrease its LogP value.,CC(=O)N1CCCC(C(=O)NCC(O)CS(=O)(=O)c2cc(O)cs2)C1 MR,Please optimize the molecule COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)C2OC(n3ccc(=O)[nH]c3=O)C(NC(=O)C3(CCCCC(=O)[O-])SCC4NC(=O)NC43)C2O)cc1 to have a lower MR value.,COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)C2OC(n3ccc(=O)[nH]c3=O)C(C34NC(=O)NC3C[SH]4CCCCC(=O)[O-])C2O)cc1 QED,Please modify the molecule N#CC(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1 to decrease its QED value.,N#CC(C(=O)Nc1c(Cl)ccc(-c2ccccc2)c1Cl)c1ccccc1 @@ -17094,8 +17094,8 @@ AtomNum,"There is a molecule with 13 carbon atoms, 3 oxygen atoms, 3 nitrogen at BondNum,"Please generate a molecule composed of 17 single bonds, 2 double bonds, 8 rotatable bonds, and 12 aromatic bonds.",COc1ccccc1CCC(=O)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, 1 amine group, and 1 halo group.",C=CCNc1ccc(C(=O)Nc2cc(Cl)ccc2C)cn1 AddComponent,Add a hydroxyl to the molecule CC(O)C(=O)N(CCC([NH3+])CF)C(c1nc(-c2cc(Cl)ccc2F)nn1Cc1ccccc1)C(C)C.,CC(O)C(=O)N(CCC([NH3+])CF)C(c1nc(-c2cc(Cl)c(O)cc2F)nn1Cc1ccccc1)C(C)C -SubComponent,Modify the molecule halo by substituting a C#CC(Cc1nc2cc(F)ccc2o1)c1ccccn1 with a nitro.,C#CC(Cc1nc2cc(NO)ccc2o1)c1ccccn1 -DelComponent,Modify the molecule amide by removing a C=CC[NH2+]CC(=O)N(C)Cc1cccc(OC)c1OC.,C=CC[NH2+]C(C)c1cccc(OC)c1OC +SubComponent,Modify the molecule C#CC(Cc1nc2cc(F)ccc2o1)c1ccccn1 by substituting a halo with a nitro.,C#CC(Cc1nc2cc(NO)ccc2o1)c1ccccn1 +DelComponent,Modify the molecule C=CC[NH2+]CC(=O)N(C)Cc1cccc(OC)c1OC by removing a amide.,C=CC[NH2+]C(C)c1cccc(OC)c1OC LogP,Please modify the molecule CN1C(=O)c2c(c3ccc(Cl)cc3n2CCC[NH+]2CCCCC2)Oc2ccccc21 to decrease its LogP value.,CN1C(=O)c2c(c3ccc(C#N)cc3n2CCC[NH+]2CCCCC2)Oc2ccccc21 MR,Modify the molecule CCCCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC to increase its MR value.,CCCCCCNC(=S)Nc1cc(OC)c(S)cc1OC QED,Please optimize the molecule COc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(Cc2cscn2)C(=O)N3C)cc1 to have a lower QED value.,COc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(Cc2cscn2)C(=O)N3C)c(N)c1 @@ -17103,8 +17103,8 @@ AtomNum,"The molecule contains 20 carbon atoms, 2 oxygen atoms, 2 nitrogen atoms BondNum,"There is a molecule with 10 single bonds, 3 rotatable bonds, and 5 aromatic bonds.",Cn1nnnc1NC1CCCC1CO FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 1 amine group.",CC[NH+]1CCN(c2ccnc(Nc3ccccc3C(C)C)n2)CC1 AddComponent,Modify the molecule CCC(NS(=O)(=O)c1cc(C)c(C[NH2+]C)s1)c1ncc[nH]1 by adding a aldehyde.,C[NH2+]Cc1sc(S(=O)(=O)NC(c2ncc[nH]2)C(C)CC=O)cc1C -SubComponent,Please substitute a O=C1NC(O)C(F)=CN1C1C=CC(CO)O1 in the molecule hydroxyl with a nitrile.,N#CC1NC(=O)N(C2C=CC(CO)O2)C=C1F -DelComponent,Modify the molecule hydroxyl by removing a O=C(CSc1nnc2n1CCCCC2)c1ccc(O)c(O)c1.,O=C(CSc1nnc2n1CCCCC2)c1ccc(O)cc1 +SubComponent,Please substitute a hydroxyl in the molecule O=C1NC(O)C(F)=CN1C1C=CC(CO)O1 with a nitrile.,N#CC1NC(=O)N(C2C=CC(CO)O2)C=C1F +DelComponent,Modify the molecule O=C(CSc1nnc2n1CCCCC2)c1ccc(O)c(O)c1 by removing a hydroxyl.,O=C(CSc1nnc2n1CCCCC2)c1ccc(O)cc1 LogP,Modify the molecule CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(CC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCC(=O)N(C)CCOCC[NH+](C)C)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C to have a lower LogP value.,CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(CC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(=O)CCC(=O)N(C)CCOCC[NH+](C)C)C(NC=O)c3ccccc3)C(C)=C1C2(C)C MR,Please optimize the molecule CCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1)C(=O)OC1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1 to have a higher MR value.,CCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1)C(=O)OC1CC(C)(C)N(OC2CCCCC2)C(C)(CO)C1 QED,Please modify the molecule Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)N1CCC(c2nnc3ccccn23)CC1 to decrease its QED value.,Cc1nn(-c2cc(Cl)c(Cl)cc2-c2ccccc2)c(C)c1CC(=O)N1CCC(c2nnc3ccccn23)CC1 @@ -17113,7 +17113,7 @@ BondNum,"There is a molecule composed of 18 single bonds, 5 rotatable bonds, and FunctionalGroup,"The molecule has 2 benzene ring groups, 1 amide group, and 1 halo group.",COc1cc(Cl)c(C)cc1NC(=O)C1CCN(c2nc(-c3ccc(OC)c(OC)c3)no2)CC1 AddComponent,Modify the molecule CCCC1Cc2nc(N)nc(N3CC[NH+](C)CC3)c2CO1 by adding a aldehyde.,CC(CC=O)CC1Cc2nc(N)nc(N3CC[NH+](C)CC3)c2CO1 SubComponent,Substitute a halo in the molecule CC(Cn1ccnc1)NC(=O)C(C)(C)CCl with a nitro.,CC(Cn1ccnc1)NC(=O)C(C)(C)CNO -DelComponent,Remove a COC1CCC(C2CCN(C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)C2C(=O)Nc2ccc3oc(C(=O)OCC4CCC4)cc3c2)CC1 from the molecule halo.,COC1CCC(C2CCN(C(=O)C3CCC(C(C)NC(=O)OC(C)(C)C)CC3)C2C(=O)Nc2ccc3oc(C(=O)OCC4CCC4)cc3c2)CC1 +DelComponent,Remove a halo from the molecule COC1CCC(C2CCN(C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)C2C(=O)Nc2ccc3oc(C(=O)OCC4CCC4)cc3c2)CC1.,COC1CCC(C2CCN(C(=O)C3CCC(C(C)NC(=O)OC(C)(C)C)CC3)C2C(=O)Nc2ccc3oc(C(=O)OCC4CCC4)cc3c2)CC1 LogP,Modify the molecule Cc1ccc(NC(=O)C[NH+](C)CCCO)c(Cl)c1 to have a lower LogP value.,Cc1cc(Cl)c(NC(=O)C[NH+](C)CCCO)cc1C#N MR,Modify the molecule C[NH2+]C(CC1CCCCO1)c1cc(Cl)ccc1OC to have a lower MR value.,C[NH2+]C(Cl)(CC1CCCCO1)OC QED,Modify the molecule Cc1cc(C)c(C(=O)OCC(=O)NCC(=O)N(C)C)c(Cl)n1 to have a higher QED value.,CCNC(=O)COC(=O)c1c(C)cc(C)nc1Cl @@ -17130,8 +17130,8 @@ AtomNum,"The molecule has 20 carbon atoms, 1 oxygen atom, 3 nitrogen atoms, and BondNum,"Please generate a molecule with 17 single bonds, 3 double bonds, and 2 rotatable bonds.",CC1C(C(=O)N2CCCN(S(C)(=O)=O)CC2)C1(F)F FunctionalGroup,"Please generate a molecule composed of 1 hydroxyl group, 1 ketone group, and 1 amide group.",COc1ccc2c(c1)N(CCC(C)O)C(=O)C2=O AddComponent,Modify the molecule c1ccc(CC2=NN(COCN3COC(Cc4ccccc4)=N3)CO2)cc1 by adding a hydroxyl.,OC(C1=NN(COCN2COC(Cc3ccccc3)=N2)CO1)c1ccccc1 -SubComponent,Substitute a N#Cc1ccccc1COc1c(F)cc(CO)cc1F in the molecule nitrile with a aldehyde.,CC(=O)c1ccccc1COc1c(F)cc(CO)cc1F -DelComponent,Modify the molecule amine by removing a O=CC=CC=CNC(=CC(=O)c1cccs1)c1ccccc1.,O=CC=CC=CC(=CC(=O)c1cccs1)c1ccccc1 +SubComponent,Substitute a nitrile in the molecule with a aldehyde.,CC(=O)c1ccccc1COc1c(F)cc(CO)cc1F +DelComponent,Modify the molecule O=CC=CC=CNC(=CC(=O)c1cccs1)c1ccccc1 by removing a amine.,O=CC=CC=CC(=CC(=O)c1cccs1)c1ccccc1 LogP,Modify the molecule O=[N+]([O-])c1ccc(-c2nc3sccn3c2C[NH+]2CCCCC2)o1 to decrease its LogP value.,O=[SH]c1ccc(-c2nc3sccn3c2C[NH+]2CCCCC2)o1 MR,Modify the molecule O=C(CC1CC2(CC[NH+](Cc3ccccn3)CC2)Oc2ccccc21)NCC1CC1 to have a lower MR value.,c1ccc(C[NH+]2CCC3(CC2)CC(CC2CC2)c2ccccc2O3)nc1 QED,Please modify the molecule COc1cc(C)c(Cl)cc1C[NH2+]CC1(CO)CC1 to decrease its QED value.,COc1cc(C)c(Cl)cc1C[NH2+]CC1(C(O)c2ccccc2)CC1 @@ -17139,7 +17139,7 @@ AtomNum,"Please generate a molecule with 22 carbon atoms, 3 oxygen atoms, 3 nitr BondNum,"The molecule contains 19 single bonds, 1 double bond, 5 rotatable bonds, and 11 aromatic bonds.",O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1ccc(F)cc1OC(F)F FunctionalGroup,"The molecule contains 1 amide group, and 2 amine groups.",CCNC(=[NH+]CC(=O)NC(C)(C)C)N1CCN(C(=O)OCC)CC1 AddComponent,Please add a benzene ring to the molecule Cc1nc(NCC(F)(F)F)nc(NC2CC(CO)C(C)C2C)c1-c1nc2cc(N)ccc2s1.,Cc1nc(NCC(F)(F)F)nc(NC2CC(CO)C(C)C2C)c1-c1nc2c(-c3ccccc3)c(N)ccc2s1 -SubComponent,Substitute a CCN(CC(F)(F)F)C(=O)Nc1ccc(CC(=O)[O-])cc1 in the molecule halo with a thiol.,CCN(CC(F)(F)S)C(=O)Nc1ccc(CC(=O)[O-])cc1 +SubComponent,Substitute a halo in the molecule with a thiol.,CCN(CC(F)(F)S)C(=O)Nc1ccc(CC(=O)[O-])cc1 DelComponent,Remove a nitrile from the molecule CC(=O)C(C(C)=O)C1C(C)=C(c2ccccc2)C(C#N)C(=N)N1[NH3+].,CC(=O)C(C(C)=O)C1C(C)=C(c2ccccc2)CC(=N)N1[NH3+] LogP,Modify the molecule CCC(=O)C1=C(O)C(=O)N(c2ccc(C(C)C)cc2)C1c1ccccc1 to decrease its LogP value.,CCC(=O)C1=C(O)C(=O)N(c2ccc(C(C)C)cc2)C1c1cccc(O)c1 MR,Optimize the molecule CN(c1ccc(S(C)(=O)=O)cc1F)C1C[NH2+]C1 to have a higher MR value.,CN(c1ccc(S(C)(=O)=O)cc1NO)C1C[NH2+]C1 @@ -17149,7 +17149,7 @@ BondNum,"Please generate a molecule with 15 single bonds, 2 double bonds, 7 rota FunctionalGroup,"There is a molecule composed of 2 benzene ring groups, 1 ester group, and 1 amide group.",CCOC(=O)COc1ccc(NC(=O)c2ccc(N3CC[NH2+]CC3)cc2)cc1 AddComponent,Add a hydroxyl to the molecule CNc1c(C(C)=O)c[nH+]c2[nH]ccc12.,CNc1c(C(=O)CO)c[nH+]c2[nH]ccc12 SubComponent,Modify the molecule CC(=O)NC(C(=O)[O-])c1ccc(F)cc1F by substituting a halo with a nitro.,CC(=O)NC(C(=O)[O-])c1ccc(NO)cc1F -DelComponent,Modify the molecule amide by removing a CC(C)CC(=O)N1CCC(C2CC[NH2+]CC2)C1.,CC1(C)CCC(C2CC[NH2+]CC2)C1 +DelComponent,Modify the molecule CC(C)CC(=O)N1CCC(C2CC[NH2+]CC2)C1 by removing a amide.,CC1(C)CCC(C2CC[NH2+]CC2)C1 LogP,Modify the molecule O=CN(O)CC(CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccccc1 to increase its LogP value.,O=CN(S)CC(CC1CCCC1)C(=O)N1CCCCN1C(=O)c1ccccc1 MR,Optimize the molecule CCC1CCC2C(C1C=Cc1ccc(-c3ccccc3C#N)cn1)C(C)N(C(=O)OC(C)(C)C)S2(=O)=O to have a lower MR value.,CCC1CCC2C(C1C=Cc1ccc(C#N)cn1)C(C)N(C(=O)OC(C)(C)C)S2(=O)=O QED,Please optimize the molecule Cc1cc(C(=O)NNC(=O)c2ccccc2CSc2ncn[nH]2)c(C)n1-c1ccccc1 to have a lower QED value.,Cc1cc(C(=O)NNC(=O)c2ccccc2CSc2ncn[nH]2)c(C)n1-c1ccc(O)cc1 @@ -17158,7 +17158,7 @@ BondNum,"The molecule consists of 23 single bonds, 4 double bonds, 6 rotatable b FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amide group, and 1 nitro group.",[NH3+]Cc1ccc(C(=O)NCCc2ccc([N+](=O)[O-])cc2)o1 AddComponent,Add a nitrile to the molecule O=C([O-])N1CCc2ccc(OCC3CC[NH2+]CC3)cc2C1.,N#CC1(COc2ccc3c(c2)CN(C(=O)[O-])CC3)CC[NH2+]CC1 SubComponent,Substitute a halo in the molecule Cc1cc(NC(=O)c2ccccc2Cl)sc1C(=O)N1CCCC1C[NH+]1CCCC1 with a thiol.,Cc1cc(NC(=O)c2ccccc2S)sc1C(=O)N1CCCC1C[NH+]1CCCC1 -DelComponent,Remove a CC(C)CCNC(=O)c1cc(C(=O)Nc2cccc(Br)c2)ccn1 from the molecule benzene ring.,CC(C)CCNC(=O)c1cc(C(=O)NBr)ccn1 +DelComponent,Remove a benzene ring from the molecule CC(C)CCNC(=O)c1cc(C(=O)Nc2cccc(Br)c2)ccn1.,CC(C)CCNC(=O)c1cc(C(=O)NBr)ccn1 LogP,Optimize the molecule N#CC1CCCC1NC(=O)N1CCC(Nc2cccnn2)CC1 to have a lower LogP value.,N#CC1CCCC1NC(=O)N1CCC(Nc2cccnn2)(C(=O)O)CC1 MR,Modify the molecule CNC(=O)C1CCCN1c1ccc(C)cc1C=O to decrease its MR value.,CNC(=O)C1CCCN1C(C)=O QED,Optimize the molecule CCC(=O)C1C[NH+](C)CCN1NCCO to have a higher QED value.,CCC(=O)C1C[NH+](C)CCN1NCCS @@ -17184,7 +17184,7 @@ AtomNum,"Please generate a molecule consisting 13 carbon atoms, 1 oxygen atom, a BondNum,"The molecule consists of 16 single bonds, 1 double bond, 2 rotatable bonds, and 16 aromatic bonds.",Cc1ccc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CC[NH2+]CC4(C)C)cc3n2)cc1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, and 1 sulfone group.",CCOc1ccc(NC(=O)CS(=O)(=O)Cc2cc(=O)c(OCC(C)C)c[nH]2)cc1 AddComponent,Please add a amine to the molecule CCC12CCC3(CC1C(=NOC)CC1C2CCC2(C)C1CCC21OCCO1)OCCO3.,CCC12CCC3(CC1(N)C(=NOC)CC1C4CCC5(OCCO5)C4(C)CCC12)OCCO3 -SubComponent,Please substitute a Cc1cc(C(=O)Nc2cccc(F)c2)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)CC1 in the molecule halo with a thiol.,Cc1cc(C(=O)Nc2cccc(S)c2)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)CC1 +SubComponent,Please substitute a halo in the molecule Cc1cc(C(=O)Nc2cccc(F)c2)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)CC1 with a thiol.,Cc1cc(C(=O)Nc2cccc(S)c2)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)Nc2c(C)cccc2C(=O)NC(C)C)CC1 DelComponent,Modify the molecule Cc1cc(C)cc(NC(=O)C[NH+]2CCN(Cc3nc(-c4cccs4)cs3)CC2)c1 by removing a benzene ring.,CCNC(=O)C[NH+]1CCN(Cc2nc(-c3cccs3)cs2)CC1 LogP,Please modify the molecule CCOC(=O)CC(C(=O)OCC)C(=S)N(S)c1ccccc1 to decrease its LogP value.,CCOC(=O)CC(C(=O)OCC)C(=S)NS MR,Please modify the molecule N#Cc1ccc(NC(=O)N2CC3CCC2C[NH2+]3)cc1 to decrease its MR value.,O=C(Nc1ccccc1)N1CC2CCC1C[NH2+]2 @@ -17194,7 +17194,7 @@ BondNum,"Please generate a molecule composed of 17 single bonds, 1 double bond, FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 amide group.",CCOc1cc(C(=O)N(CC)CCC(=O)[O-])ccc1OCc1cccnc1 AddComponent,Modify the molecule CC1C[NH+]2CC(C)O[Si](I)(O1)OC(C)C2 by adding a hydroxyl.,CC1C[NH+]2CC(C)O[Si](I)(O1)OC(C)(O)C2 SubComponent,Substitute a halo in the molecule CC1Oc2ccc(-c3cn4cc(F)ccc4[nH+]3)cc2N(C)C1=O with a thiol.,CC1Oc2ccc(-c3cn4cc(S)ccc4[nH+]3)cc2N(C)C1=O -DelComponent,Modify the molecule hydroxyl by removing a CCCCCCCCCCCCCCCCNc1ccc(C(O)C(=O)[O-])cc1.,CCCCCCCCCCCCCCCCNc1ccc(CC(=O)[O-])cc1 +DelComponent,Modify the molecule CCCCCCCCCCCCCCCCNc1ccc(C(O)C(=O)[O-])cc1 by removing a hydroxyl.,CCCCCCCCCCCCCCCCNc1ccc(CC(=O)[O-])cc1 LogP,Modify the molecule CCC[NH2+]C(CSC1CCCC1)Cc1ccc(F)cc1F to have a lower LogP value.,CCC[NH2+]C(CSC1CCCC1)Cc1ccc(C#N)cc1F MR,Modify the molecule CC(C)Oc1cccc(N2CCc3cc(CCC(=O)[O-])ccc3C2)c1 to have a lower MR value.,CC(C)ON1CCc2cc(CCC(=O)[O-])ccc2C1 QED,Modify the molecule COC(=O)c1nc(C(=O)OC)c(C(=O)OC)[nH]1 to have a lower QED value.,COC(=O)c1nc(C(=O)OCO)c(C(=O)OC)[nH]1 @@ -17212,7 +17212,7 @@ BondNum,"The molecule consists of 14 single bonds, 3 double bonds, 10 rotatable FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amine group, 3 halo groups, and 1 sulfide group.",Clc1cccc(Cl)c1CNc1c(Cl)ccc2scnc12 AddComponent,Please add a carboxyl to the molecule O=C([O-])c1cccc(-c2cnn(-c3cccc(OC(F)(F)F)c3)c2)c1.,O=C([O-])c1cccc(-c2cnn(-c3cc(OC(F)(F)F)ccc3C(=O)O)c2)c1 SubComponent,Please substitute a halo in the molecule CCC(CC)(CBr)CNC(=O)Cc1ccccc1 with a nitrile.,CCC(CC)(CC#N)CNC(=O)Cc1ccccc1 -DelComponent,Please remove a CC(=O)N1CCCC2N(C(=O)COc3c(C)cccc3C)CCCC21C from the molecule benzene ring.,CCOCC(=O)N1CCCC2(C)C1CCCN2C(C)=O +DelComponent,Please remove a benzene ring from the molecule CC(=O)N1CCCC2N(C(=O)COc3c(C)cccc3C)CCCC21C.,CCOCC(=O)N1CCCC2(C)C1CCCN2C(C)=O LogP,Modify the molecule Cc1cccc(CN(C)S(=O)(=O)c2ccc(C(N)=S)s2)c1 to have a higher LogP value.,Cc1cccc(CN(C)S(=O)(=O)c2ccc(C=S)s2)c1 MR,Please modify the molecule CCCCCCOc1cccc(OCCCCCC)c1CCC to decrease its MR value.,CCCCCCOC(CC)OCCCCCC QED,Please optimize the molecule CC(CC[NH3+])SCc1cc(Cl)ccc1F to have a lower QED value.,CC(CC[NH3+])(SCc1cc(Cl)ccc1F)c1ccccc1 @@ -17238,8 +17238,8 @@ AtomNum,"There is a molecule with 20 carbon atoms, 1 oxygen atom, 3 nitrogen ato BondNum,"The molecule is composed of 10 single bonds, 2 double bonds, 7 rotatable bonds, and 18 aromatic bonds.",COc1ccc([N+](=O)[O-])cc1OCc1ccc(C(=O)Nc2ccccc2)cc1 FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 amide group, 1 halo group, and 1 sulfone group.",Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc(Cl)cc3)CC2)cc1 AddComponent,Add a benzene ring to the molecule O=C(COC(=O)CC1CCCCC1)Nc1c(Br)cc([N+](=O)[O-])cc1Br.,O=C(CC1CCCCC1)OC(C(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br)c1ccccc1 -SubComponent,Substitute a CC(=O)NCCCS(=O)(=O)OCC(C)(C)C(O)(Cc1ccccc1)C(=O)[O-] in the molecule hydroxyl with a aldehyde.,CC(=O)C(Cc1ccccc1)(C(=O)[O-])C(C)(C)COS(=O)(=O)CCCNC(C)=O -DelComponent,Modify the molecule amine by removing a CC1=CC2(Nc3cc(Cl)ccc3O2)C(C#N)=C([NH3+])O1.,CC1=CC2(Oc3ccc(Cl)cc32)C(C#N)=C([NH3+])O1 +SubComponent,Substitute a hydroxyl in the molecule with a aldehyde.,CC(=O)C(Cc1ccccc1)(C(=O)[O-])C(C)(C)COS(=O)(=O)CCCNC(C)=O +DelComponent,Modify the molecule CC1=CC2(Nc3cc(Cl)ccc3O2)C(C#N)=C([NH3+])O1 by removing a amine.,CC1=CC2(Oc3ccc(Cl)cc32)C(C#N)=C([NH3+])O1 LogP,Please optimize the molecule CC(C)CCC(C)[NH2+]CCN1CCSCC1S(C)(=O)=O to have a lower LogP value.,CC(C)CCC(C)[NH2+]CCN1CC(O)SCC1S(C)(=O)=O MR,Modify the molecule CCCOc1cccc(C2=C(O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(OC(C)C)c(OCC)c2)c1 to increase its MR value.,CCCOc1cccc(C2=C(O)C(=O)N(c3ccc(F)c(Cl)c3)C2(O)c2ccc(OC(C)C)c(OCC)c2)c1 QED,Modify the molecule O=C([O-])CNc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2ccccc2F)n1 to decrease its QED value.,O=C([O-])Cc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2ccccc2F)n1 @@ -17266,7 +17266,7 @@ BondNum,"Please generate a molecule with 16 single bonds, 1 double bond, 7 rotat FunctionalGroup,"There is a molecule composed of 3 benzene ring groups, 2 amide groups, 1 nitro group, and 2 halo groups.",Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2Cl)CC1 AddComponent,Please add a hydroxyl to the molecule CCOC1CC([NH3+])(C(=O)NCc2cccc(Cn3cccn3)c2)C1(C)C.,CCOC1CC([NH3+])(C(=O)NCc2cccc(Cn3cc(O)cn3)c2)C1(C)C SubComponent,Substitute a halo in the molecule CCCCN(C)c1ccc(Cl)cc1C[NH2+]CC(C)C with a nitro.,CCCCN(C)c1ccc(NO)cc1C[NH2+]CC(C)C -DelComponent,Please remove a C[NH+]=C(NCCc1ccco1)NCc1ccc2c(c1)CCCN2C from the molecule amine.,CC(NCCc1ccco1)NCc1ccc2c(c1)CCCN2C +DelComponent,Please remove a amine from the molecule C[NH+]=C(NCCc1ccco1)NCc1ccc2c(c1)CCCN2C.,CC(NCCc1ccco1)NCc1ccc2c(c1)CCCN2C LogP,Please optimize the molecule C[NH+](C)CCOC1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CC5=O)CCC4)cc(F)c2C(N)=O)CC1 to have a higher LogP value.,C[NH+](C)C(COC1CCC(Nc2cc(-n3c4c(c5c3CC(C)(C)CC5=O)CCC4)cc(F)c2C(N)=O)CC1)c1ccccc1 MR,Modify the molecule Cc1ccc(OCC(=O)NC2CCCCCC2O)cc1C to increase its MR value.,Cc1ccc(OCC(=O)NC2CCCCCC2C(=O)[OH])cc1C QED,Optimize the molecule CC1CCN(c2ccc(N3C(=O)C(=O)C(=C([O-])c4cccc5ccccc45)C3c3ccccc3)cc2)CC1 to have a higher QED value.,CC1CCN(c2ccc(N3CC(=C([O-])c4cccc5ccccc45)C(=O)C3=O)cc2)CC1 @@ -17274,8 +17274,8 @@ AtomNum,"The molecule is composed of 24 carbon atoms, 3 oxygen atoms, and 2 nitr BondNum,"Please generate a molecule with 17 single bonds, 3 rotatable bonds, and 6 aromatic bonds.",CC(C)C1CN(Cc2ccccn2)C2(CCCCC2)C[NH2+]1 FunctionalGroup,"The molecule has 2 benzene ring groups, and 1 hydroxyl group.",OC(c1ccc(C2CC2)cc1)C1CC1c1ccccc1 AddComponent,Modify the molecule Cn1cc(CC(=O)c2ccccc2)c2cc(Cl)ccc21 by adding a benzene ring.,Cn1cc(CC(=O)c2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc21 -SubComponent,Please substitute a COc1ccc2c(c1)C([NH3+])(c1cccc(Cl)c1)CC2 in the molecule halo with a nitro.,COc1ccc2c(c1)C([NH3+])(c1cccc(NO)c1)CC2 -DelComponent,Remove a CC(C)C12C(=C(c3ccccc3)c3ccccc31)CC(C(=O)c1ccccc1)C2(C)C from the molecule benzene ring.,CC(C)C12C(=C(c3ccccc3)c3ccccc31)CC(C=O)C2(C)C +SubComponent,Please substitute a halo in the molecule COc1ccc2c(c1)C([NH3+])(c1cccc(Cl)c1)CC2 with a nitro.,COc1ccc2c(c1)C([NH3+])(c1cccc(NO)c1)CC2 +DelComponent,Remove a benzene ring from the molecule CC(C)C12C(=C(c3ccccc3)c3ccccc31)CC(C(=O)c1ccccc1)C2(C)C.,CC(C)C12C(=C(c3ccccc3)c3ccccc31)CC(C=O)C2(C)C LogP,Optimize the molecule CCCCOC(=O)c1ccc(NC(=S)Nc2cccc(F)c2C)cc1 to have a lower LogP value.,CCCCOC(=O)c1ccc(NC(=S)N(C)F)cc1 MR,Please optimize the molecule CC(C)(c1cccnc1)N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2C1=O to have a higher MR value.,CC(C)(c1cccnc1)N1C(=O)c2c(S)ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2C1=O QED,Modify the molecule CNC(=O)c1ccc(OC)c(NC(=O)CCNC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3C)CC2)c1 to have a higher QED value.,CNC(=O)c1ccc(OC)c(CNC(=O)C2CC[NH+](C(C)C(=O)Nc3ccc(C(=O)Nc4ccccc4)cc3C)CC2)c1 @@ -17284,7 +17284,7 @@ BondNum,"There is a molecule consisting of 10 single bonds, 1 double bond, 2 rot FunctionalGroup,"The molecule has 1 benzene ring group, 1 amine group, 1 halo group, and 1 sulfone group.",CCC(=C1C2=C(C=C(C)CC2)CCc2cc(F)ccc21)c1cccc(NS(C)(=O)=O)c1 AddComponent,Modify the molecule COc1ccc(C=CC(=O)c2ccc(N(C)C)cc2)cc1 by adding a nitrile.,COc1ccc(C=CC(=O)c2ccc(N(C)C)cc2)c(C#N)c1 SubComponent,Please substitute a halo in the molecule CCCCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CC(=O)N(C)Cc1ccccc1 with a nitrile.,CCCCCc1nc(-c2ccc(C#N)cc2)cc(=O)n1CC(=O)N(C)Cc1ccccc1 -DelComponent,Please remove a CC(C)n1nccc1NC(=O)c1ccn(C2CCCCC2)n1 from the molecule amide.,CC(C)n1nccc1-n1n(C2CCCCC2)cc-1 +DelComponent,Please remove a amide from the molecule CC(C)n1nccc1NC(=O)c1ccn(C2CCCCC2)n1.,CC(C)n1nccc1-n1n(C2CCCCC2)cc-1 LogP,Please optimize the molecule C#CCSCC[NH2+]Cc1c(Cl)cccc1S(C)(=O)=O to have a lower LogP value.,C#CCSCC[NH2+]Cc1c(S)cccc1S(C)(=O)=O MR,Please modify the molecule CC(Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)NCCc1ccccc1 to decrease its MR value.,CCNC(=O)C(C)Sc1nnc(Cc2ccccc2)n1-c1ccccc1 QED,Please optimize the molecule O=C(NCc1ccccc1)Oc1ccc(-c2ccc(OCCC[NH+]3CCOCC3)cc2)cc1 to have a higher QED value.,CNC(=O)Oc1ccc(-c2ccc(OCCC[NH+]3CCOCC3)cc2)cc1 @@ -17302,7 +17302,7 @@ BondNum,"There is a molecule composed of 12 single bonds, 1 double bond, 5 rotat FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, 3 halo groups, and 2 sulfone groups.",O=C([O-])c1c(Cl)c(Cl)c(Cl)c(S(=O)(=O)[O-])c1S(=O)(=O)[O-] AddComponent,Modify the molecule Cc1ccc(C(=O)Nc2cccc(CF)c2)cc1-c1cc2cnc(N)[nH]c-2c(-c2ccc3c(ccn3C)c2)c1=O by adding a hydroxyl.,Cc1ccc(C(=O)Nc2cccc(CF)c2)cc1-c1c(O)c2cnc(N)[nH]c-2c(-c2ccc3c(ccn3C)c2)c1=O SubComponent,Modify the molecule O=C(NCc1ccccc1C[NH+]1CCCCC1)C(=Cc1ccccc1Cl)c1ccccc1 by substituting a halo with a carboxyl.,O=C(NCc1ccccc1C[NH+]1CCCCC1)C(=Cc1ccccc1C(=O)[OH])c1ccccc1 -DelComponent,Please remove a COc1ccc(F)cc1-c1nc(C2CC2)c(C[NH3+])[nH]1 from the molecule halo.,COc1ccccc1-c1nc(C2CC2)c(C[NH3+])[nH]1 +DelComponent,Please remove a halo from the molecule COc1ccc(F)cc1-c1nc(C2CC2)c(C[NH3+])[nH]1.,COc1ccccc1-c1nc(C2CC2)c(C[NH3+])[nH]1 LogP,Modify the molecule CN(N)C(=O)C([NH3+])C1CCOCC1 to have a higher LogP value.,CNC(=O)C([NH3+])C1CCOCC1 MR,Optimize the molecule Cc1cc(NC(=O)c2nc3ccccc3nc2C)no1 to have a lower MR value.,Cc1cc(-c2(C)nc3ccccc3n-2)no1 QED,Optimize the molecule Cc1ccc(C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2C(F)(F)F)c1 to have a lower QED value.,Cc1ccc(C)c(OCC(=O)Nc2ccc(N3CCOCC3)cc2C(F)(F)S)c1 @@ -17319,7 +17319,7 @@ AtomNum,"Please generate a molecule composed of 16 carbon atoms, 1 oxygen atom, BondNum,"Please generate a molecule consisting 10 single bonds, 3 double bonds, 5 rotatable bonds, and 5 aromatic bonds.",CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)[O-])s1 FunctionalGroup,"There is a molecule with 1 benzene ring group, 1 amide group, and 1 halo group.",Cc1cc(=O)oc2cc(NC(=O)COc3ccccc3Cl)ccc12 AddComponent,Please add a hydroxyl to the molecule O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)N1CC2CCCCC2C1.,O=C(NC1CCC(O)N(S(=O)(=O)C2CC2)C1)N1CC2CCCCC2C1 -SubComponent,Substitute a Cc1nc(N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cc(-n2cnc(C)c2C)n1 in the molecule halo with a nitro.,Cc1nc(N2CCN(C(=O)Cc3ccc(C(F)(F)NO)cc3)CC2)cc(-n2cnc(C)c2C)n1 +SubComponent,Substitute a halo in the molecule with a nitro.,Cc1nc(N2CCN(C(=O)Cc3ccc(C(F)(F)NO)cc3)CC2)cc(-n2cnc(C)c2C)n1 DelComponent,Please remove a halo from the molecule CCC(C)C[NH+](C)Cc1cc(N)cc(F)c1.,CCC(C)C[NH+](C)Cc1cccc(N)c1 LogP,Optimize the molecule COC(=O)CC(NC(=O)c1ccc(S(C)=O)cc1)c1ccc(Br)cc1 to have a lower LogP value.,COC(=O)CC(NC(=O)c1ccc(S(C)=O)cc1)c1ccc(O)cc1 MR,Please optimize the molecule CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(N3CCCC3C)c2)CC1 to have a higher MR value.,CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)C#N)ccn3)nc(N3CCCC3C)c2)CC1 @@ -17329,7 +17329,7 @@ BondNum,"Please generate a molecule consisting 9 single bonds, 4 double bonds, 5 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, 1 ester group, 2 amide groups, and 1 sulfone group.",CCN(CC)c1ccc(NC(=O)COC(=O)CC2c3ccccc3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 AddComponent,Modify the molecule CC(C)(C)OC(=O)NC1CCCCNC1=O by adding a nitrile.,CC(C)(C)OC(=O)NC1C(=O)NCCCC1C#N SubComponent,Substitute a halo in the molecule COc1ccc(Cl)cc1Nc1c(C)cccc1C(N)=S with a carboxyl.,COc1ccc(C(=O)[OH])cc1Nc1c(C)cccc1C(N)=S -DelComponent,Remove a CCc1nc(NC(=O)C(CC)CC)sc1C(=O)[O-] from the molecule amide.,CCc1nc(C(C)CC)sc1C(=O)[O-] +DelComponent,Remove a amide from the molecule CCc1nc(NC(=O)C(CC)CC)sc1C(=O)[O-].,CCc1nc(C(C)CC)sc1C(=O)[O-] LogP,Optimize the molecule CCNC(=[NH+]CCCNS(C)(=O)=O)N1CCC(COCc2ccccc2)C1 to have a lower LogP value.,CCNC(=[NH+]CCCNS(C)(=O)=O)N1CCC(COC)C1 MR,Please modify the molecule O=C(NC1(C(=O)[O-])CCOCC1)c1ccc(F)cc1O to increase its MR value.,O=C(NC1(C(=O)[O-])CCOCC1)c1ccc(O)cc1O QED,Please modify the molecule Cc1ccc(NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccn2)cc1C to increase its QED value.,Cc1ccc(NC(=O)c2cc(C(=O)NCc3ccccc3)ccn2)cc1C @@ -17338,7 +17338,7 @@ BondNum,"Please generate a molecule consisting 16 single bonds, 4 double bonds, FunctionalGroup,"There is a molecule with 2 benzene ring groups, and 2 amide groups.",CC(C)Oc1ccc(NC(=O)CC(=O)N(Cc2ccccc2)C(C)C)cc1 AddComponent,Please add a benzene ring to the molecule CCCCC([NH3+])C(=O)Nc1ncccc1C.,CCCCC([NH3+])C(=O)Nc1ncc(-c2ccccc2)cc1C SubComponent,Substitute a halo in the molecule Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCCCCC(=O)[O-] with a carboxyl.,Cc1nc(-c2ccc(C(=O)[OH])cc2)sc1C(=O)NCCCCC(=O)[O-] -DelComponent,Modify the molecule hydroxyl by removing a Cc1cc(-c2c[nH+]c3c(NCCC(F)(F)F)cc(CCO)cn23)ccc1C(N)=O.,CCc1cc(NCCC(F)(F)F)c2[nH+]cc(-c3ccc(C(N)=O)c(C)c3)n2c1 +DelComponent,Modify the molecule Cc1cc(-c2c[nH+]c3c(NCCC(F)(F)F)cc(CCO)cn23)ccc1C(N)=O by removing a hydroxyl.,CCc1cc(NCCC(F)(F)F)c2[nH+]cc(-c3ccc(C(N)=O)c(C)c3)n2c1 LogP,Please modify the molecule CCc1ccc(C(=O)C(C#N)c2ccc(C)cc2)s1 to decrease its LogP value.,CCc1ccc(C(=O)C(C)C#N)s1 MR,Modify the molecule CCC1CCCCN1C(=O)COC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C to increase its MR value.,CCC1CCCCN1C(=O)COC(=O)c1c(-c2ccc(S)cc2)c2ccccc2c(=O)n1C QED,Modify the molecule Cc1c(NN)nc(C(C)C)nc1N(C)c1ccccc1F to have a lower QED value.,Cc1c(NN)nc(C(C)C)nc1N(C)c1ccccc1NO @@ -17347,7 +17347,7 @@ BondNum,"There is a molecule composed of 14 single bonds, 4 double bonds, 8 rota FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, and 3 halo groups.",Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(C(=O)[O-])c2)n1 AddComponent,Modify the molecule CCN(CC(=O)[O-])C(=O)COc1ccc2c(c1)CCCC2 by adding a carboxyl.,CC(C(=O)O)N(CC(=O)[O-])C(=O)COc1ccc2c(c1)CCCC2 SubComponent,Substitute a hydroxyl in the molecule C[NH2+]CC1Oc2ncc(C3=CCCC3)cc2C(=O)N(C(C)CO)CC1C with a aldehyde.,CC(=O)CC(C)N1CC(C)C(C[NH2+]C)Oc2ncc(C3=CCCC3)cc2C1=O -DelComponent,Modify the molecule aldehyde by removing a CCOc1cc2c(cc1CC=O)C(C(C)C)=CCC2(C)C.,CCOc1ccc2c(c1)C(C)(C)CC=C2C(C)C +DelComponent,Modify the molecule CCOc1cc2c(cc1CC=O)C(C(C)C)=CCC2(C)C by removing a aldehyde.,CCOc1ccc2c(c1)C(C)(C)CC=C2C(C)C LogP,Please modify the molecule CCCCO[Si](OCCCC)C(C)Cl to increase its LogP value.,CCCCO[Si](OC(CCC)c1ccccc1)C(C)Cl MR,Modify the molecule C[NH2+]Cc1cc(Br)ccc1OC(C)COC to decrease its MR value.,C[NH2+]Cc1cc(NO)ccc1OC(C)COC QED,Modify the molecule Brc1cc(C=NCc2ccccc2)oc1I to have a higher QED value.,O=C([OH])c1cc(C=NCc2ccccc2)oc1I @@ -17355,8 +17355,8 @@ AtomNum,"There is a molecule composed of 17 carbon atoms, 2 oxygen atoms, 1 nitr BondNum,"There is a molecule composed of 9 single bonds, 7 rotatable bonds, and 5 aromatic bonds.",CCCOCC(Cc1ccco1)[NH2+]C FunctionalGroup,"There is a molecule composed of 3 benzene ring groups, 1 hydroxyl group, 1 ester group, and 4 amide groups.",CC(O)C(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-] AddComponent,Add a carboxyl to the molecule COC(=O)C(C)S(=O)(=O)Nc1cnc(Cl)c(Br)c1.,COC(=O)C(C)S(=O)(=O)Nc1cnc(Cl)c(Br)c1C(=O)O -SubComponent,Modify the molecule halo by substituting a CN(Cc1ccc(Cl)s1)C(=O)C1CC[NH2+]C1 with a aldehyde.,CC(=O)c1ccc(CN(C)C(=O)C2CC[NH2+]C2)s1 -DelComponent,Remove a COc1cccc(-n2c(SC(C)C(=O)N3c4ccccc4CC3C)nc3ccccc3c2=O)c1 from the molecule amide.,COc1cccc(-n2c(SCC3(C)Cc4ccccc43)nc3ccccc3c2=O)c1 +SubComponent,Modify the molecule CN(Cc1ccc(Cl)s1)C(=O)C1CC[NH2+]C1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(CN(C)C(=O)C2CC[NH2+]C2)s1 +DelComponent,Remove a amide from the molecule COc1cccc(-n2c(SC(C)C(=O)N3c4ccccc4CC3C)nc3ccccc3c2=O)c1.,COc1cccc(-n2c(SCC3(C)Cc4ccccc43)nc3ccccc3c2=O)c1 LogP,Optimize the molecule CCCC=Cc1c(O)c(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1c(O)c(CC=C(C)CCC=C(C)C)c(O)c(O)c1C=CCCC to have a lower LogP value.,CCCC=Cc1c(O)c(O)c(CC=C(C)CCC=C(C)C)c(O)c1-c1c(O)c(CC=C(C)CCC=C(C)C)c(O)c(C(=O)[OH])c1C=CCCC MR,Modify the molecule CCOc1ccc(C[NH+](C)C(C)C(=O)[O-])cc1 to decrease its MR value.,CCOC[NH+](C)C(C)C(=O)[O-] QED,Optimize the molecule C[NH+]1CCN(C2=[NH+]c3ccc(F)cc3Nc3sc4ccc(C(=CC(=O)[O-])C(=O)[O-])cc4c32)CC1 to have a lower QED value.,CC(=O)c1ccc2c(c1)Nc1sc3ccc(C(=CC(=O)[O-])C(=O)[O-])cc3c1C(N1CC[NH+](C)CC1)=[NH+]2 @@ -17365,7 +17365,7 @@ BondNum,"Please generate a molecule with 8 single bonds, 1 double bond, 3 rotata FunctionalGroup,"The molecule has 1 benzene ring group, and 2 amide groups.",CC(C)COc1ccc(C2=C([NH+]3CCCC3)C(=O)N(Cc3ccccn3)C2=O)cc1 AddComponent,Add a benzene ring to the molecule CCC1[NH2+]CCc2cc(C)cc(C)c21.,CCC1(c2ccccc2)[NH2+]CCc2cc(C)cc(C)c21 SubComponent,Please substitute a halo in the molecule CC(CO)C(Sc1ccc(Cl)cc1)c1cc(F)ccc1F with a hydroxyl.,CC(CO)C(Sc1ccc(O)cc1)c1cc(F)ccc1F -DelComponent,Modify the molecule benzene ring by removing a C[n+]1[nH]oc(=O)c1SCC(=O)Nc1ccccc1OC(F)(F)F.,C[n+]1[nH]oc(=O)c1SCC(=O)NOC(F)(F)F +DelComponent,Modify the molecule C[n+]1[nH]oc(=O)c1SCC(=O)Nc1ccccc1OC(F)(F)F by removing a benzene ring.,C[n+]1[nH]oc(=O)c1SCC(=O)NOC(F)(F)F LogP,Optimize the molecule CC1C[NH2+]CCC1Oc1ccc(Cl)c(Cl)c1 to have a lower LogP value.,CC1C[NH2+]CCC1Oc1ccc(Cl)cc1 MR,Modify the molecule N#CCc1ccc(C2=NCCO2)cc1 to have a lower MR value.,N#CCC1=NCCO1 QED,Modify the molecule CCN(CC)N=Nc1ccc(C=Cc2sc(C=Cc3ccc(I)cc3)c3c2OCCO3)cc1 to increase its QED value.,CCN(CC)N=Nc1ccc(C=Cc2sc(C=Cc3ccccc3)c3c2OCCO3)cc1 @@ -17382,7 +17382,7 @@ AtomNum,"There is a molecule with 15 carbon atoms, 3 nitrogen atoms, and 1 chlor BondNum,"The molecule has 26 single bonds, 6 double bonds, 16 rotatable bonds, and 5 aromatic bonds.",CC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])CCC[NH+]=C(N)N)C(=O)[O-] FunctionalGroup,The molecule has and 1 benzene ring group.,CC[NH+](CC)CCn1c(COc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C AddComponent,Add a benzene ring to the molecule CCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.,CCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)C(Oc1ccc([N+](=O)[O-])c(OC)c1)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a O=C(NCCCc1cccc(NCCCc2ccccc2)c1)C(F)(F)F with a hydroxyl.,O=C(NCCCc1cccc(NCCCc2ccccc2)c1)C(O)(F)F +SubComponent,Modify the molecule O=C(NCCCc1cccc(NCCCc2ccccc2)c1)C(F)(F)F by substituting a halo with a hydroxyl.,O=C(NCCCc1cccc(NCCCc2ccccc2)c1)C(O)(F)F DelComponent,Remove a hydroxyl from the molecule OC(C[NH2+]CCN1CCCC1)c1ccc(F)c(F)c1.,Fc1ccc(CC[NH2+]CCN2CCCC2)cc1F LogP,Modify the molecule CCOC(=O)C1CCCN(C(=S)Nc2ccccc2Cl)C1 to decrease its LogP value.,CCOC(=O)C1CCCN(C(=S)c2ccccc2Cl)C1 MR,Modify the molecule CCn1c(C(=O)NCCCOC(C)C)c(C)c2ccccc21 to have a lower MR value.,CCn1c2ccccc2c-1(C)CCCOC(C)C @@ -17392,7 +17392,7 @@ BondNum,"Please generate a molecule composed of 10 single bonds, 5 rotatable bon FunctionalGroup,"There is a molecule with 1 benzene ring group, and 3 halo groups.",Fc1cc(F)c(C2CC[NH2+]CC2)cc1F AddComponent,Add a carboxyl to the molecule C=CCNC(=O)C(C)[NH2+]C(c1cccs1)C(C)C.,C=CCNC(=O)C(C)[NH2+]C(c1cc(C(=O)O)cs1)C(C)C SubComponent,Substitute a halo in the molecule O=C(NC1CCc2nnnn2CC1)c1ccc(Br)cc1F with a nitro.,ONc1ccc(C(=O)NC2CCc3nnnn3CC2)c(F)c1 -DelComponent,Please remove a CCCCCCCCCOC(=S)SNC(=O)c1ccccc1 from the molecule benzene ring.,CCCCCCCCCOC(=S)SNC=O +DelComponent,Please remove a benzene ring from the molecule CCCCCCCCCOC(=S)SNC(=O)c1ccccc1.,CCCCCCCCCOC(=S)SNC=O LogP,Please optimize the molecule CN(c1ccc(N)c(OCC2CC2)n1)c1ccccc1F to have a higher LogP value.,Nc1ccc(N(CS)c2ccccc2F)nc1OCC1CC1 MR,Please optimize the molecule O=C(NC1CCCCC1)C1CC[NH+](Cc2ccc(Cl)c(NC(=O)C3CC3c3ccccc3)c2)CC1 to have a lower MR value.,N#Cc1ccc(C[NH+]2CCC(C(=O)NC3CCCCC3)CC2)cc1NC(=O)C1CC1c1ccccc1 QED,Modify the molecule COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)OC)cc1 to decrease its QED value.,COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCC(CCCCCCC(F)(NO)C(F)(F)F)C(=O)OC)cc1 @@ -17401,7 +17401,7 @@ BondNum,"The molecule is composed of 11 single bonds, 4 rotatable bonds, and 17 FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 ester group, and 1 amide group.",CC[NH+]1CCN(c2ncc(C(=O)Nc3ccc(C(=O)OC)cc3)c(C)n2)CC1 AddComponent,Modify the molecule Cc1cccc(C(C)C)c1NC(=O)C(C)OC(=O)c1cc(-c2ccco2)nc2ccccc12 by adding a aldehyde.,Cc1cccc(C(C)C)c1NC(=O)C(C)(CC=O)OC(=O)c1cc(-c2ccco2)nc2ccccc12 SubComponent,Modify the molecule CC1C([NH3+])=C(Nc2ncccn2)CCN1C(=O)c1ccc(Cl)cc1Cl by substituting a halo with a hydroxyl.,CC1C([NH3+])=C(Nc2ncccn2)CCN1C(=O)c1ccc(O)cc1Cl -DelComponent,Modify the molecule benzene ring by removing a COc1cc(NC(=O)Nc2cccc(OC(F)(F)F)c2)ccc1C(=O)NCCC[NH+]1CCCCC1.,COc1cc(NC(=O)NOC(F)(F)F)ccc1C(=O)NCCC[NH+]1CCCCC1 +DelComponent,Modify the molecule COc1cc(NC(=O)Nc2cccc(OC(F)(F)F)c2)ccc1C(=O)NCCC[NH+]1CCCCC1 by removing a benzene ring.,COc1cc(NC(=O)NOC(F)(F)F)ccc1C(=O)NCCC[NH+]1CCCCC1 LogP,Please modify the molecule N#CC1(c2ccc(Cl)cc2F)CCC(=O)CC1 to decrease its LogP value.,N#CC1(c2ccc(O)cc2F)CCC(=O)CC1 MR,Modify the molecule O=C(CCC[NH+]1Cc2c(n(-c3ccc(F)cc3)c3ccc(F)cc23)C1)c1ccccc1 to have a higher MR value.,O=C([OH])c1ccc(-n2c3c(c4cc(F)ccc42)C[NH+](CCCC(=O)c2ccccc2)C3)cc1 QED,Please optimize the molecule Cc1nn(CCCS(C)(=O)=O)c(C)c1CO to have a higher QED value.,Cc1nn(CCCS(C)(=O)=O)c(C)c1C(O)c1ccccc1 @@ -17409,7 +17409,7 @@ AtomNum,"Please generate a molecule consisting 13 carbon atoms, 1 oxygen atom, 5 BondNum,"The molecule is composed of 12 single bonds, 1 double bond, and 7 rotatable bonds.",CCCCC([NH3+])C(=O)NCC(O)CC FunctionalGroup,The molecule consists of and 2 halo groups.,CCC1CCN(c2nc(Cl)ncc2F)C1 AddComponent,Modify the molecule CC[NH+]1CCN(c2ccc(NC(=O)COC(=O)c3ccccc3COc3ccccc3)cc2)CC1 by adding a benzene ring.,CC[NH+]1CCN(c2ccc(NC(=O)COC(=O)c3ccccc3COc3ccccc3)cc2)C(c2ccccc2)C1 -SubComponent,Modify the molecule hydroxyl by substituting a CC1(C)CC(NC(=O)C(=O)NC2C(O)OC(CO)C(O)C2O)C(C)(C)[NH2+]1 with a nitro.,CC1(C)CC(NC(=O)C(=O)NC2C(NO)OC(CO)C(O)C2O)C(C)(C)[NH2+]1 +SubComponent,Modify the molecule CC1(C)CC(NC(=O)C(=O)NC2C(O)OC(CO)C(O)C2O)C(C)(C)[NH2+]1 by substituting a hydroxyl with a nitro.,CC1(C)CC(NC(=O)C(=O)NC2C(NO)OC(CO)C(O)C2O)C(C)(C)[NH2+]1 DelComponent,Please remove a benzene ring from the molecule CC(=O)c1ccc(NC(=O)c2cc(COc3ccccc3[N+](=O)[O-])cs2)cc1.,CC(=O)NC(=O)c1cc(COc2ccccc2[N+](=O)[O-])cs1 LogP,Please modify the molecule CN(CCl)CCc1cc[nH]c1 to decrease its LogP value.,CN(C)CCc1cc[nH]c1 MR,Please optimize the molecule CO[Si](CCOCC(O)COc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43)(OC)OC to have a higher MR value.,CO[Si](CCOCC(COc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43)NO)(OC)OC @@ -17418,7 +17418,7 @@ AtomNum,"The molecule consists of 9 carbon atoms, 2 nitrogen atoms, and 1 sulfur BondNum,"There is a molecule consisting of 16 single bonds, 2 double bonds, 5 rotatable bonds, and 18 aromatic bonds.",COc1c(Cl)cc(C2=C(O)C(=O)N(c3cccc(N(C)C)c3)C2c2ccc(Br)cc2)cc1Cl FunctionalGroup,"There is a molecule consisting of 3 halo groups, and 1 sulfide group.",O=C(NCC(F)(F)F)Nc1ccc2nc(N3CCOCC3)sc2c1 AddComponent,Modify the molecule Cc1cc2c(n1-c1nc3c(s1)CCC3)CC(C)(C)CC2O by adding a hydroxyl.,Cc1cc2c(n1-c1nc3c(s1)CCC3)C(O)C(C)(C)CC2O -SubComponent,Modify the molecule hydroxyl by substituting a CCN(CC(N)=[NH+]O)C(=O)C1C2CCCCC21 with a aldehyde.,CC(=O)[NH+]=C(N)CN(CC)C(=O)C1C2CCCCC21 +SubComponent,Modify the molecule CCN(CC(N)=[NH+]O)C(=O)C1C2CCCCC21 by substituting a hydroxyl with a aldehyde.,CC(=O)[NH+]=C(N)CN(CC)C(=O)C1C2CCCCC21 DelComponent,Please remove a benzene ring from the molecule CCc1ccccc1NCc1ccccc1OC(F)F.,CCNCc1ccccc1OC(F)F LogP,Modify the molecule O=C(C=Cc1ccccc1Cl)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 to decrease its LogP value.,O=C(C=Cc1ccccc1O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 MR,Modify the molecule CCC[NH2+]C(CO)CN(CC)CC(F)(F)F to have a higher MR value.,CCC[NH2+]C(CO)CN(CC)CC(F)(F)NO @@ -17427,8 +17427,8 @@ AtomNum,"The molecule contains 16 carbon atoms, and 2 nitrogen atoms.",CCCC1C[NH BondNum,"The molecule has 16 single bonds, 1 double bond, 8 rotatable bonds, and 17 aromatic bonds.",COc1cc2nc(C[NH+]3CCOCC3)n(CCCc3ccccc3)c(=O)c2cc1OC FunctionalGroup,"Please generate a molecule composed of 1 ester group, and 1 sulfone group.",C=CC(=O)OCCC[N+](C)(C)CCCS(=O)(=O)[O-] AddComponent,Add a hydroxyl to the molecule CCc1ccc(NC(=O)N2CC(C)Sc3ccccc32)cc1.,CCc1ccc(NC(=O)N2c3ccccc3SC(C)C2O)cc1 -SubComponent,Modify the molecule halo by substituting a Cn1nc(-c2ccc(I)cc2)c(-c2cccc(F)c2)c1N with a nitrile.,Cn1nc(-c2ccc(C#N)cc2)c(-c2cccc(F)c2)c1N -DelComponent,Remove a COc1ccc(Br)cc1CC(Nc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1)C(=O)[O-] from the molecule amine.,COc1ccc(Br)cc1CC(C(=O)[O-])c1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1 +SubComponent,Modify the molecule Cn1nc(-c2ccc(I)cc2)c(-c2cccc(F)c2)c1N by substituting a halo with a nitrile.,Cn1nc(-c2ccc(C#N)cc2)c(-c2cccc(F)c2)c1N +DelComponent,Remove a amine from the molecule COc1ccc(Br)cc1CC(Nc1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1)C(=O)[O-].,COc1ccc(Br)cc1CC(C(=O)[O-])c1cc[nH]c(=O)c1-c1nc2c(C)cc(-n3ccnc3)cc2[nH]1 LogP,Optimize the molecule COC=C1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1 to have a lower LogP value.,COC=C1CCc2c(sc(NC(=O)Nc3ccc(O)cc3)c2C(N)=O)C1 MR,Modify the molecule Cc1cccc(C[NH2+]CCCCO)c1C to have a higher MR value.,Cc1cccc(C[NH2+]CCCCNO)c1C QED,Optimize the molecule Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-c1nccs1 to have a higher QED value.,Cc1cc(C2C(c3ccccn3)NC(=S)N2c2ccccc2)c(C)n1-c1nccs1 @@ -17446,7 +17446,7 @@ BondNum,"The molecule contains 6 single bonds, 1 double bond, 1 triple bond, 3 r FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 halo group, and 1 nitrile group.",N#CCc1ccc(-c2ccccc2F)nc1 AddComponent,Modify the molecule CCC(C#N)C[Si]1(c2ccccc2C)CCCCO1 by adding a benzene ring.,CCC(C#N)C[Si]1(c2ccccc2C)OCCCC1c1ccccc1 SubComponent,Substitute a halo in the molecule Cn1c(CC2CCCCC2)nnc1SCc1ccc(Cl)c(Cl)c1 with a nitrile.,Cn1c(CC2CCCCC2)nnc1SCc1ccc(C#N)c(Cl)c1 -DelComponent,Please remove a CC1(C)CCc2ccc(-c3cc4nccc(NC5CCC(CCOS(N)(=O)=O)C5)n4n3)cc21 from the molecule amine.,CC1(C)CCc2ccc(-c3cc4nccc(C5CCC(CCOS(N)(=O)=O)C5)n4n3)cc21 +DelComponent,Please remove a amine from the molecule CC1(C)CCc2ccc(-c3cc4nccc(NC5CCC(CCOS(N)(=O)=O)C5)n4n3)cc21.,CC1(C)CCc2ccc(-c3cc4nccc(C5CCC(CCOS(N)(=O)=O)C5)n4n3)cc21 LogP,Modify the molecule O=C(C=C(Cl)c1ccccc1)c1ccc(Cl)cc1 to have a lower LogP value.,O=C(C=C(O)c1ccccc1)c1ccc(Cl)cc1 MR,Please modify the molecule COc1ccc(NC(=O)c2cnc(Nc3cccc(C)c3C)cn2)cc1Cl to increase its MR value.,COc1ccc(NC(=O)c2cnc(Nc3cccc(C)c3C)cn2)cc1S QED,Please optimize the molecule CC(=O)On1cc(O)cc1O to have a higher QED value.,CC(=O)On1cccc1O @@ -17454,7 +17454,7 @@ AtomNum,"The molecule consists of 28 carbon atoms, 2 oxygen atoms, and 5 nitroge BondNum,"The molecule is composed of 16 single bonds, 5 double bonds, 7 rotatable bonds, and 18 aromatic bonds.",C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OCc1ccc(F)cc1 FunctionalGroup,Please generate a molecule consisting and 2 ketone groups.,COC1=CC(=O)C(c2cc([O-])c3c(=O)cc(OC)cc-3o2)=C(OC)C1=O AddComponent,Add a hydroxyl to the molecule Cc1ccc(OCCCCC(C)(N)C#N)cc1C.,Cc1ccc(OCCCCC(C)(N)C#N)c(O)c1C -SubComponent,Modify the molecule hydroxyl by substituting a Cc1sc(-c2ccco2)nc1C(=O)NCC(O)C1CC1 with a nitro.,Cc1sc(-c2ccco2)nc1C(=O)NCC(NO)C1CC1 +SubComponent,Modify the molecule Cc1sc(-c2ccco2)nc1C(=O)NCC(O)C1CC1 by substituting a hydroxyl with a nitro.,Cc1sc(-c2ccco2)nc1C(=O)NCC(NO)C1CC1 DelComponent,Please remove a benzene ring from the molecule [NH3+]C(CC(=O)[O-])c1ccc(OC2CCCC2)cc1.,[NH3+]C(CC(=O)[O-])OC1CCCC1 LogP,Please modify the molecule O=C(Oc1ccc2oc3ccccc3c2c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F to decrease its LogP value.,O=C(Oc1ccc2oc3ccccc3c2c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 MR,Modify the molecule Clc1ccccc1OC1CC[NH+](CCCn2ccnc2)C1 to have a lower MR value.,ClOC1CC[NH+](CCCn2ccnc2)C1 @@ -17463,8 +17463,8 @@ AtomNum,"The molecule consists of 16 carbon atoms, 3 oxygen atoms, 3 nitrogen at BondNum,"The molecule has 14 single bonds, 2 double bonds, 3 rotatable bonds, and 6 aromatic bonds.",CCC1(C(=O)[O-])CCCN1C(=O)Nc1cccc(Cl)c1Br FunctionalGroup,The molecule contains and 1 hydroxyl group.,CCCc1cc(NC(=O)OCCO)n[nH]1 AddComponent,Modify the molecule CCC(Nc1ccc2cn[nH]c2c1)c1ccccc1OC by adding a benzene ring.,CCC(Nc1ccc2cn[nH]c2c1)c1cccc(-c2ccccc2)c1OC -SubComponent,Modify the molecule halo by substituting a CC[NH2+]C(Cc1cc(Cl)ccc1OC)c1coc(C)c1 with a aldehyde.,CC(=O)c1ccc(OC)c(CC([NH2+]CC)c2coc(C)c2)c1 -DelComponent,Modify the molecule benzene ring by removing a CC[NH2+]C(c1cc(Cl)ccc1F)c1cc(C)sc1C.,CC[NH2+]C(F)(Cl)c1cc(C)sc1C +SubComponent,Modify the molecule CC[NH2+]C(Cc1cc(Cl)ccc1OC)c1coc(C)c1 by substituting a halo with a aldehyde.,CC(=O)c1ccc(OC)c(CC([NH2+]CC)c2coc(C)c2)c1 +DelComponent,Modify the molecule CC[NH2+]C(c1cc(Cl)ccc1F)c1cc(C)sc1C by removing a benzene ring.,CC[NH2+]C(F)(Cl)c1cc(C)sc1C LogP,Modify the molecule COc1c(C)cc(Br)c(C)c1C([NH3+])c1cc(Br)c(Br)s1 to have a lower LogP value.,COc1c(C)cc(O)c(C)c1C([NH3+])c1cc(Br)c(Br)s1 MR,Optimize the molecule CC[NH2+]C(C)CC(=O)NC1CCC(C(=O)OCC)CC1 to have a lower MR value.,CC[NH2+]C(C)C1CCC(C(=O)OCC)CC1 QED,Please optimize the molecule CC(C)(C)OC(=O)N1C(CC#N)CCC1c1cccnc1 to have a higher QED value.,CC(C)(C)OC(=O)N1C(CNO)CCC1c1cccnc1 @@ -17481,8 +17481,8 @@ AtomNum,"The molecule has 14 carbon atoms, 1 oxygen atom, 2 nitrogen atoms, and BondNum,"There is a molecule consisting of 10 single bonds, 3 double bonds, 5 rotatable bonds, and 20 aromatic bonds.",CCOC(=O)c1cc2cc(NC(=O)Cc3c(C)nc4cc(=O)[nH]n4c3C)ccc2s1 FunctionalGroup,"The molecule is composed of 2 benzene ring groups, and 2 halo groups.",CCc1cc(Oc2ccc(CBr)cc2)ccc1Cl AddComponent,Add a hydroxyl to the molecule CC(=O)N1C(Nc2ccccc2)CC(C)N1c1ccccc1.,CC(=O)N1C(Nc2ccccc2O)CC(C)N1c1ccccc1 -SubComponent,Please substitute a O=S(=O)([O-])C(c1cc(O)cc(Cl)c1)(c1ccccc1Cl)c1cc(O)c(Cl)cc1Cl in the molecule hydroxyl with a thiol.,O=S(=O)([O-])C(c1cc(S)cc(Cl)c1)(c1ccccc1Cl)c1cc(O)c(Cl)cc1Cl -DelComponent,Modify the molecule benzene ring by removing a CCC(=O)NCCN1C(=O)C(C)(c2ccccc2F)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(C(=O)OC(C)(C)C)C3)cc21.,CCC(=O)NCCN1C(=O)C(C)(F)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(C(=O)OC(C)(C)C)C3)cc21 +SubComponent,Please substitute a hydroxyl in the molecule O=S(=O)([O-])C(c1cc(O)cc(Cl)c1)(c1ccccc1Cl)c1cc(O)c(Cl)cc1Cl with a thiol.,O=S(=O)([O-])C(c1cc(S)cc(Cl)c1)(c1ccccc1Cl)c1cc(O)c(Cl)cc1Cl +DelComponent,Modify the molecule CCC(=O)NCCN1C(=O)C(C)(c2ccccc2F)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(C(=O)OC(C)(C)C)C3)cc21 by removing a benzene ring.,CCC(=O)NCCN1C(=O)C(C)(F)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)C3CCCN(C(=O)OC(C)(C)C)C3)cc21 LogP,Modify the molecule CC(Sc1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 to have a lower LogP value.,CC(SNC(=O)c1cccs1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MR,Modify the molecule CCCCCCCCCc1ccc(C(N)=O)cc1 to have a lower MR value.,CCCCCCCCCC(N)=O QED,Optimize the molecule NC(c1ccc2c(c1)OCO2)C(F)(F)C=O to have a lower QED value.,NC(c1ccc2c(c1)OCO2)C(F)C=O @@ -17491,7 +17491,7 @@ BondNum,"The molecule is composed of 10 single bonds, 1 triple bond, 7 rotatable FunctionalGroup,"The molecule consists of 1 ester group, and 1 sulfide group.",CCOC(=O)CC(C)CC([NH3+])c1sc(C)cc1C AddComponent,Add a hydroxyl to the molecule CCCCCCCC(=O)C(C)=C(C)C.,CCCCCCCC(=O)C(CO)=C(C)C SubComponent,Substitute a nitrile in the molecule COCCNc1nc(Nc2ccc(OC)cc2)c(C#N)c2c1COC(C)(C)C2 with a hydroxyl.,COCCNc1nc(Nc2ccc(OC)cc2)c(O)c2c1COC(C)(C)C2 -DelComponent,Modify the molecule amine by removing a NNc1cc(C2CC2)[nH]c1C1CC1.,Nc1cc(C2CC2)[nH]c1C1CC1 +DelComponent,Modify the molecule NNc1cc(C2CC2)[nH]c1C1CC1 by removing a amine.,Nc1cc(C2CC2)[nH]c1C1CC1 LogP,Optimize the molecule CCc1ccc(-c2csc(NC(=O)C(c3ccccc3)c3ccccc3)n2)cc1 to have a higher LogP value.,CCc1ccc(-c2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2-c2ccccc2)cc1 MR,Modify the molecule Cc1cccc2c1OC(C(=O)N1CCC(C)(O)CC1)C2 to decrease its MR value.,Cc1cccc2c1OC(C(=O)N1CCC(C)CC1)C2 QED,Modify the molecule CC([NH3+])C1(C2CCC2)COC1 to decrease its QED value.,CC([NH3+])C1(C2CCC2)COC1O @@ -17509,7 +17509,7 @@ BondNum,"Please generate a molecule with 17 single bonds, 3 double bonds, 3 rota FunctionalGroup,"The molecule is composed of 2 amide groups, and 1 halo group.",NC(=O)CC1(NC(=O)CCCl)COC1 AddComponent,Please add a benzene ring to the molecule CCOC(=O)C(C)(CC(C)[NH+](C)C(CC)CC)[NH2+]C1CC1.,CCOC(=O)C(C)(CC(C)[NH+](Cc1ccccc1)C(CC)CC)[NH2+]C1CC1 SubComponent,Please substitute a hydroxyl in the molecule O=C(Nc1cccc(Cl)c1)Nc1cccc2cc(O)ccc12 with a carboxyl.,O=C(Nc1cccc(Cl)c1)Nc1cccc2cc(C(=O)[OH])ccc12 -DelComponent,Modify the molecule benzene ring by removing a COC(=O)C1(C)CCN(C(=O)Cc2ccccc2C)C1.,CCC(=O)N1CCC(C)(C(=O)OC)C1 +DelComponent,Modify the molecule COC(=O)C1(C)CCN(C(=O)Cc2ccccc2C)C1 by removing a benzene ring.,CCC(=O)N1CCC(C)(C(=O)OC)C1 LogP,Optimize the molecule COc1cc(OC)c(C2C(c3cccs3)=C(O)C(=O)N2c2ccc(F)c(F)c2)cc1OC to have a lower LogP value.,COc1cc(OC)c(C2C(c3cccs3)=C(O)C(=O)N2c2cccc(F)c2)cc1OC MR,Please optimize the molecule COc1ccc(F)c(-c2ncc(CO)cc2OC2CCCCO2)c1 to have a higher MR value.,CC(=O)c1ccc(OC)cc1-c1ncc(CO)cc1OC1CCCCO1 QED,Modify the molecule Cc1nn(C)c(C)c1OCC[NH2+]CCC(C)(C)C to increase its QED value.,Cc1nn(C)c(C)c1OC(C#N)C[NH2+]CCC(C)(C)C @@ -17518,7 +17518,7 @@ BondNum,"The molecule consists of 21 single bonds, 5 double bonds, 5 rotatable b FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 hydroxyl group.",C=CCc1ccc(OCCCC)cc1O AddComponent,Please add a benzene ring to the molecule CC(C)(C)N=NC(C)(C)CC(=O)[O-].,CC(C)(CC(=O)[O-])N=NC(C)(C)Cc1ccccc1 SubComponent,Substitute a halo in the molecule CCn1cc(N)cc1C(=O)OCc1cccc(Cl)c1Cl with a thiol.,CCn1cc(N)cc1C(=O)OCc1cccc(S)c1Cl -DelComponent,Modify the molecule halo by removing a Cn1c(I)c[nH+]c1NCC(C)(C)C#N.,Cn1cc[nH+]c1NCC(C)(C)C#N +DelComponent,Modify the molecule Cn1c(I)c[nH+]c1NCC(C)(C)C#N by removing a halo.,Cn1cc[nH+]c1NCC(C)(C)C#N LogP,Please modify the molecule CCn1c2ccccc2c2cc(NC(=O)COc3ccc([N+](=O)[O-])c(OC)c3)ccc21 to decrease its LogP value.,CCn1c2ccccc2c2cc(NC(=O)COc3ccc([SH]=O)c(OC)c3)ccc21 MR,Optimize the molecule CC(C)(C)NC(=S)NN=CC=NNC(=S)NC(C)(C)C to have a lower MR value.,CC(C)(C)NC(=S)NN=CC=NNC(=S)C(C)(C)C QED,Please modify the molecule CC(Cl)=CC=CC(F)C1C(C(=O)NC2CCCCC2)[NH2+]C2(CCCCC2)C12C(=O)Nc1cc(Cl)ccc12 to decrease its QED value.,CC(=CC=CC(F)C1C(C(=O)NC2CCCCC2)[NH2+]C2(CCCCC2)C12C(=O)Nc1cc(Cl)ccc12)C(=O)[OH] @@ -17526,8 +17526,8 @@ AtomNum,"The molecule is composed of 22 carbon atoms, 5 oxygen atoms, and 2 nitr BondNum,"The molecule contains 10 single bonds, 1 double bond, 1 triple bond, 8 rotatable bonds, and 6 aromatic bonds.",N#CC(CCCCCCc1ccccc1)C(=O)[O-] FunctionalGroup,"Please generate a molecule consisting 1 benzene ring group, 1 ketone group, and 1 amide group.",CCCCCNC(=O)C1CC[NH+](CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)CC1 AddComponent,Please add a hydroxyl to the molecule Cc1nn(C)c(C)c1C(=O)N1CCCC1C1CC[NH2+]CC1.,Cc1nn(C)c(C)c1C(=O)N1CCCC1C1(O)CC[NH2+]CC1 -SubComponent,Please substitute a COc1ccc(CCC(=O)NCC2(O)CC[NH2+]C2)cc1 in the molecule hydroxyl with a thiol.,COc1ccc(CCC(=O)NCC2(S)CC[NH2+]C2)cc1 -DelComponent,Modify the molecule benzene ring by removing a CCC[NH2+]C(CN(C)CC1CCCN1C)c1ccccc1.,CCC[NH2+]CCN(C)CC1CCCN1C +SubComponent,Please substitute a hydroxyl in the molecule COc1ccc(CCC(=O)NCC2(O)CC[NH2+]C2)cc1 with a thiol.,COc1ccc(CCC(=O)NCC2(S)CC[NH2+]C2)cc1 +DelComponent,Modify the molecule CCC[NH2+]C(CN(C)CC1CCCN1C)c1ccccc1 by removing a benzene ring.,CCC[NH2+]CCN(C)CC1CCCN1C LogP,Please modify the molecule COC(=O)C1NC(c2ccccc2OC)N(c2ccc(OC)cc2)C1C(F)(F)F to decrease its LogP value.,COC(=O)C1NC(OC)N(c2ccc(OC)cc2)C1C(F)(F)F MR,Please modify the molecule [NH3+]CCC1(C(=O)NC(Cc2ccc(NC(=O)C3=C(Cl)CCC=C3Cl)cc2)C(=O)[O-])CCCC1 to decrease its MR value.,[NH3+]CC1CCCC1C(Cc1ccc(NC(=O)C2=C(Cl)CCC=C2Cl)cc1)C(=O)[O-] QED,Modify the molecule CC(C)(C)c1cc(Cl)cc2c(N)noc12 to have a lower QED value.,CC(C)(C)c1cc(Cl)cc2cnoc12 @@ -17544,7 +17544,7 @@ AtomNum,"There is a molecule consisting of 14 carbon atoms, 2 oxygen atoms, 3 ni BondNum,"The molecule is composed of 12 single bonds, 1 double bond, and 9 rotatable bonds.",CC=CCCCCCCC(CC)OC FunctionalGroup,"The molecule has 1 hydroxyl group, and 1 amide group.",C=NC12CCC(C(=O)NOCC(C)NC(=O)OC(C)(C)C)N(C1)C(=O)N2O AddComponent,Modify the molecule CSC(CO)C(C)[NH2+]CC(O)COc1cc(Cl)ccc1Cl by adding a benzene ring.,CSC(CO)C(C)[NH2+]CC(O)C(Oc1cc(Cl)ccc1Cl)c1ccccc1 -SubComponent,Modify the molecule halo by substituting a CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCC(C)C)c1 with a carboxyl.,CCCCOc1ccc(C(=O)[OH])cc1C(=O)NC(=S)Nc1cccc(OCC(C)C)c1 +SubComponent,Modify the molecule CCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(OCC(C)C)c1 by substituting a halo with a carboxyl.,CCCCOc1ccc(C(=O)[OH])cc1C(=O)NC(=S)Nc1cccc(OCC(C)C)c1 DelComponent,Please remove a amine from the molecule Fc1ccc(NCc2cccc(Cl)c2F)cc1C(F)(F)F.,Fc1ccc(Cc2cccc(Cl)c2F)cc1C(F)(F)F LogP,Please modify the molecule COc1ccc(C2(COC(=O)C[N+](C)(C)C)C(=O)c3ccccc3C2=O)cc1 to decrease its LogP value.,COC1(COC(=O)C[N+](C)(C)C)C(=O)c2ccccc2C1=O MR,Modify the molecule CC(C)Oc1nc(NN)nc(NCC2CCCCS2)n1 to decrease its MR value.,CC(C)Oc1nc(N)nc(NCC2CCCCS2)n1 @@ -17571,8 +17571,8 @@ AtomNum,"The molecule is composed of 12 carbon atoms, and 3 nitrogen atoms.",C=C BondNum,"There is a molecule consisting of 26 single bonds, 3 double bonds, 11 rotatable bonds, and 12 aromatic bonds.",CC(C)(C)OC(=O)CCC1(C(=O)NC2CC2)N=C(c2ccc(OCCCO)cc2)OC1c1ccccc1Br FunctionalGroup,"Please generate a molecule with 1 benzene ring group, and 1 amide group.",O=C(C[NH+]1CCC(c2nc(-c3ccccn3)no2)CC1)NCC1(c2ccccc2)CCOCC1 AddComponent,Modify the molecule Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](C(C)C(=O)Nc4ccc(Cl)c(C(=O)NCC(C)C)c4)CC3)cc2Cl)cc1 by adding a benzene ring.,Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C3CC[NH+](C(C)C(=O)Nc4ccc(Cl)c(C(=O)NCC(C)(C)c5ccccc5)c4)CC3)cc2Cl)cc1 -SubComponent,Please substitute a COc1ccc(Cl)c(Nc2cccc(F)c2C#N)c1 in the molecule nitrile with a nitro.,COc1ccc(Cl)c(Nc2cccc(F)c2NO)c1 -DelComponent,Modify the molecule amide by removing a CCC(C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)F)cc2)cc1)C1(C(=O)NC)CC1.,CCC1(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(NNC(=O)C(F)(F)F)cc3)cc2)CCC1 +SubComponent,Please substitute a nitrile in the molecule COc1ccc(Cl)c(Nc2cccc(F)c2C#N)c1 with a nitro.,COc1ccc(Cl)c(Nc2cccc(F)c2NO)c1 +DelComponent,Modify the molecule CCC(C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(F)(F)F)cc2)cc1)C1(C(=O)NC)CC1 by removing a amide.,CCC1(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(NNC(=O)C(F)(F)F)cc3)cc2)CCC1 LogP,Please modify the molecule CC(=O)OC(C)(C)C1C(C(C)O[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C to increase its LogP value.,CC(=O)OC(C)(C)C[Si](C)(C)(C(C)O[Si](C)(C)C(C)(C)C)C(C)(C)C MR,Please optimize the molecule C=C(C)C(=O)OCC(O)(CCCO)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F to have a lower MR value.,C=C(C)C(=O)OCC(O)(CCCO)C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F QED,Modify the molecule CCCCc1[nH]c(C[NH+]2CC3CCC2CN(C(=O)c2cccnc2)C3)c[nH+]1 to have a lower QED value.,O=C(c1cccnc1)N1CC2CCC(C1)[NH+](Cc1c[nH+]c(CCCCc3ccccc3)[nH]1)C2 @@ -17580,8 +17580,8 @@ AtomNum,"Please generate a molecule with 17 carbon atoms, 3 oxygen atoms, 3 nitr BondNum,"There is a molecule consisting of 13 single bonds, 1 double bond, 5 rotatable bonds, and 6 aromatic bonds.",CC(Cc1ccc(F)cc1)[NH2+]CC(=O)N1CCCC1 FunctionalGroup,"Please generate a molecule composed of 1 benzene ring group, and 1 halo group.",COc1ccc(Br)c(C[NH2+]C2(C)CCC2)c1 AddComponent,Add a hydroxyl to the molecule N#CC(C#N)N=NNc1ccccc1.,N#CC(C#N)N=NNc1ccc(O)cc1 -SubComponent,Please substitute a Cc1cccc2c1C(O)(c1ccc3c(c1)OCO3)C(=O)N2Cc1ccc(Cl)cc1 in the molecule halo with a carboxyl.,Cc1cccc2c1C(O)(c1ccc3c(c1)OCO3)C(=O)N2Cc1ccc(C(=O)[OH])cc1 -DelComponent,Modify the molecule hydroxyl by removing a COc1ccc2c(c1)C(CO)CC(C)(C)CO2.,COc1ccc2c(c1)C(C)CC(C)(C)CO2 +SubComponent,Please substitute a halo in the molecule Cc1cccc2c1C(O)(c1ccc3c(c1)OCO3)C(=O)N2Cc1ccc(Cl)cc1 with a carboxyl.,Cc1cccc2c1C(O)(c1ccc3c(c1)OCO3)C(=O)N2Cc1ccc(C(=O)[OH])cc1 +DelComponent,Modify the molecule COc1ccc2c(c1)C(CO)CC(C)(C)CO2 by removing a hydroxyl.,COc1ccc2c(c1)C(C)CC(C)(C)CO2 LogP,Please optimize the molecule CCOCc1cccc(C(=O)OC)n1 to have a higher LogP value.,CCOCc1cccc(C(=O)OCc2ccccc2)n1 MR,Modify the molecule CCCNC(=O)c1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)NC(C)CC)ccc3Cl)CC2)cc1Cl to have a higher MR value.,CCC(C)NC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)NC(C)C(=O)Nc3ccc(C(=O)NCC(C)C(=O)O)c(Cl)c3)CC2)c1 QED,Modify the molecule CSCCCNS(=O)(=O)CCCCCl to have a higher QED value.,CSCCCNS(=O)(=O)CCCC(Cl)c1ccccc1 @@ -17607,8 +17607,8 @@ AtomNum,"The molecule consists of 26 carbon atoms, 3 oxygen atoms, 1 nitrogen at BondNum,"Please generate a molecule consisting 11 single bonds, 2 rotatable bonds, and 12 aromatic bonds.",CC1(C)COc2ccc(C(Br)c3ccc(Br)c(F)c3)cc21 FunctionalGroup,"Please generate a molecule with 1 amine group, 1 thioether group, and 1 sulfide group.",CCCSc1nnc(CC)n1N AddComponent,Add a hydroxyl to the molecule Clc1ccc(COc2ccc(Nc3ncnc4ccc(Br)cc34)cc2)cc1.,Oc1cc(Br)cc2c(Nc3ccc(OCc4ccc(Cl)cc4)cc3)ncnc12 -SubComponent,Substitute a CCC([NH2+]C1CCCC(O)C1)c1ccc(C)cc1 in the molecule hydroxyl with a halo.,CCC([NH2+]C1CCCC(Cl)C1)c1ccc(C)cc1 -DelComponent,Modify the molecule amide by removing a CC(=NNC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2.,CC(=NN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 +SubComponent,Substitute a hydroxyl in the molecule with a halo.,CCC([NH2+]C1CCCC(Cl)C1)c1ccc(C)cc1 +DelComponent,Modify the molecule CC(=NNC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 by removing a amide.,CC(=NN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 LogP,Modify the molecule [NH3+]C1(c2[nH]nc3ccc(C(F)(F)F)cc23)CC1 to decrease its LogP value.,[NH3+]C1(c2[nH]nc3ccc(C(F)F)cc23)CC1 MR,Modify the molecule Nc1nnc(C(=O)N2CCN(c3ccccc3F)CC2)s1 to have a lower MR value.,Nc1nn2CCN(c3ccccc3F)CC2s1 QED,Modify the molecule O=C1c2ccccc2C(=O)C1(Nc1ccccc1F)c1ccccc1 to have a higher QED value.,O=C1c2ccccc2C(=O)C1(Nc1ccccc1)c1ccccc1 @@ -17616,7 +17616,7 @@ AtomNum,"Please generate a molecule composed of 10 carbon atoms, 3 nitrogen atom BondNum,"The molecule contains 10 single bonds, 2 double bonds, 6 rotatable bonds, and 54 aromatic bonds.",c1ccc(C2=[NH+]C(c3cccc(-c4cccc5c4c4cc(-c6ccccc6)ccc4n5-c4ccc5c(c4)sc4ccccc45)c3)=[NH+]C(c3ccccc3)N2)cc1 FunctionalGroup,"Please generate a molecule composed of 2 benzene ring groups, 1 hydroxyl group, 1 amide group, and 1 halo group.",COc1ccc(OC)c(CN(CCO)C(=O)C2CC2c2cccc(Br)c2)c1 AddComponent,Modify the molecule Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(C(=O)N3CCCC(C)C3)cc2)CC1 by adding a carboxyl.,Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C(C)[NH+]1CCC(C(=O)NCCC(=O)Nc2ccc(C(=O)N3CCCC(C)C3)cc2C(=O)O)CC1 -SubComponent,Substitute a COc1cc2ccn(CCCO)c2cc1Cl in the molecule halo with a carboxyl.,COc1cc2ccn(CCCO)c2cc1C(=O)[OH] +SubComponent,Substitute a halo in the molecule with a carboxyl.,COc1cc2ccn(CCCO)c2cc1C(=O)[OH] DelComponent,Modify the molecule CC1NC(=O)C(C(C)C)OC(=O)C(C)(COC(F)F)C=Cc2ccc3ccc(nc3c2)C(C)NC(=O)C2CCCN(N2)C1=O by removing a amide.,CC1NC(=O)C2CCCN(C(=O)C(C(C)C)OC(=O)C(C)(COC(F)F)C=Cc3ccc4ccc1nc4c3)N2C LogP,Please optimize the molecule CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CC=C(c4ccccc4)CC3)cc2CC1C to have a lower LogP value.,CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)N3CC=CCC3)cc2CC1C MR,Modify the molecule CCCCCCCc1ccc(-c2ccc(C(=O)C(=O)[O-])cc2)cc1 to increase its MR value.,CCCC(O)CCCc1ccc(-c2ccc(C(=O)C(=O)[O-])cc2)cc1 @@ -17634,7 +17634,7 @@ AtomNum,"The molecule has 12 carbon atoms, 1 nitrogen atom, and 1 fluorine atom. BondNum,"Please generate a molecule composed of 13 single bonds, 3 double bonds, 8 rotatable bonds, and 12 aromatic bonds.",CCCCCNC(=O)c1cccc(C(=O)Nc2ccccc2C(=O)OC)c1 FunctionalGroup,"The molecule contains 1 benzene ring group, and 3 amine groups.",C[NH+]=C(NCCCCNc1ccccn1)N1CCN(c2cccc(OC)c2)CC1 AddComponent,Add a benzene ring to the molecule Cc1cccc(-n2ncc(C(=O)NC(C)C(=O)[O-])c2C(F)(F)F)c1.,CC(NC(=O)c1cnn(-c2cccc(Cc3ccccc3)c2)c1C(F)(F)F)C(=O)[O-] -SubComponent,Please substitute a C[NH+](C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2ccc(F)cc2)C1 in the molecule halo with a carboxyl.,C[NH+](C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2ccc(C(=O)[OH])cc2)C1 +SubComponent,Please substitute a halo in the molecule C[NH+](C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2ccc(F)cc2)C1 with a carboxyl.,C[NH+](C)C1CCc2c(c3ccccc3n2S(=O)(=O)c2ccc(C(=O)[OH])cc2)C1 DelComponent,Modify the molecule COc1ccc(-c2cnc3c(NC4CC[NH2+]CC4)snc3c2)cc1OC by removing a amine.,COc1ccc(-c2cnc3c(C4CC[NH2+]CC4)snc3c2)cc1OC LogP,Please optimize the molecule C[NH2+]CC1OC(OC2C(CO)OC(Oc3c4cc5cc3Oc3ccc(cc3Cl)C(O)C(NC(=O)C(CC(C)C)[NH+](C)C)C(=O)NC(CC(N)=O)C(=O)NC5C(=O)NC3C(=O)NC(C(=O)NC(C(C)=O)c5cc(O)c(C)c(O)c5-c5cc3ccc5O)C(O)c3ccc(c(Cl)c3)O4)C(O)C2O)C(O)C(O)C1O to have a higher LogP value.,C[NH2+]CC1OC(OC2C(CO)OC(Oc3c4cc5cc3Oc3ccc(cc3Cl)C(O)N3C(=O)C(NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)[NH+](C)C)C(O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(cc(O)c(C)c4O)C3C(C)=O)C(O)C2O)C(O)C(O)C1O MR,Optimize the molecule COc1cc(Cl)c(C)cc1NC(=O)C1(C(=O)Nc2ccccc2)CC1 to have a higher MR value.,COc1cc(NO)c(C)cc1NC(=O)C1(C(=O)Nc2ccccc2)CC1 @@ -17652,8 +17652,8 @@ AtomNum,"There is a molecule consisting of 13 carbon atoms, 1 oxygen atom, and 3 BondNum,"There is a molecule with 8 single bonds, 4 rotatable bonds, and 12 aromatic bonds.",CCNc1cc(Nc2cc(C)cc(C)c2)nc(N)n1 FunctionalGroup,"Please generate a molecule consisting 3 benzene ring groups, 1 amide group, 1 halo group, 1 thioether group, and 1 sulfide group.",Cc1ccc(-c2nnc(SCC(=O)NCc3ccccc3F)n2-c2ccccc2)cc1 AddComponent,Modify the molecule Cc1[nH]c2ccccc2c1S(=O)(=O)NC(CCn1cccc1N)C(=O)N1CCC(C)CC1 by adding a hydroxyl.,Cc1[nH]c2ccccc2c1S(=O)(=O)NC(CCn1cccc1N)C(=O)N1CCC(C)(O)CC1 -SubComponent,Substitute a CCOc1ccc(C2=C(Nc3ccc(C(C)(C)C)cc3)C(=O)N(c3ccc(F)cc3)C2=O)cc1 in the molecule halo with a nitrile.,CCOc1ccc(C2=C(Nc3ccc(C(C)(C)C)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 -DelComponent,Please remove a CCOc1cc(C)nc(NCc2ccc(F)c(Cl)c2)n1 from the molecule halo.,CCOc1cc(C)nc(NCc2ccc(F)cc2)n1 +SubComponent,Substitute a halo in the molecule with a nitrile.,CCOc1ccc(C2=C(Nc3ccc(C(C)(C)C)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 +DelComponent,Please remove a halo from the molecule CCOc1cc(C)nc(NCc2ccc(F)c(Cl)c2)n1.,CCOc1cc(C)nc(NCc2ccc(F)cc2)n1 LogP,Modify the molecule CC(C)(C)CC([NH3+])CC(=O)Nc1cc(Cl)ccc1F to have a lower LogP value.,CC(C)(C)CC([NH3+])CC(=O)Nc1cc(Cl)c(O)cc1F MR,Please optimize the molecule CCOC(=O)c1coc2c1C(=O)C(C)(C#N)CC2 to have a lower MR value.,CCOC(=O)c1coc2c1C(=O)C(C)CC2 QED,Please modify the molecule Nc1cncc(NC2CC[NH+]3CCCCC23)c1 to increase its QED value.,Nc1cncc(C2CC[NH+]3CCCCC23)c1 @@ -17661,7 +17661,7 @@ AtomNum,"Please generate a molecule consisting 15 carbon atoms, 2 nitrogen atoms BondNum,"There is a molecule consisting of 14 single bonds, 1 double bond, and 3 rotatable bonds.",O=C1CCCC1C1CCC[NH+]1CCO FunctionalGroup,"There is a molecule with 2 benzene ring groups, 1 amide group, 1 amine group, and 1 halo group.",O=C(Cc1ccccc1F)Nc1ccc(NCCc2ccccc2)cn1 AddComponent,Please add a hydroxyl to the molecule CC(C)(C)C(=O)Cc1cc2cc(N3CC[NH+](CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc2oc1=O.,CC(C)(C)C(=O)Cc1cc2cc(N3CC[NH+](CCCCc4c[nH]c5ccc(C#N)cc45)CC3)cc(O)c2oc1=O -SubComponent,Substitute a CCN(C(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1)C1=CCCCC1 in the molecule halo with a hydroxyl.,CCN(C(=O)CSc1ncnc2c1cnn2-c1ccc(O)cc1)C1=CCCCC1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,CCN(C(=O)CSc1ncnc2c1cnn2-c1ccc(O)cc1)C1=CCCCC1 DelComponent,Modify the molecule CC(C)OC(=O)C(O)C([NH3+])CCc1ccccc1 by removing a benzene ring.,CCC([NH3+])C(O)C(=O)OC(C)C LogP,Please modify the molecule Nc1cc(Br)cc(-c2nc(-c3cc(Cl)cc(Cl)c3)no2)c1 to increase its LogP value.,Nc1cc(-c2nc(-c3cc(Cl)cc(Cl)c3)no2)cc(Br)c1-c1ccccc1 MR,Please optimize the molecule CC(C)COCCOc1cccc(C[NH3+])c1 to have a lower MR value.,CC(C)COCCOC[NH3+] @@ -17680,7 +17680,7 @@ BondNum,"The molecule contains 18 single bonds, 1 double bond, 8 rotatable bonds FunctionalGroup,"Please generate a molecule composed of 2 amine groups, and 1 halo group.",CC1(CNc2ccnc(-c3nc(N)ncc3Cl)n2)CCOCC1 AddComponent,Add a nitrile to the molecule CC[NH+](CCNc1nc(C)ncc1C(=O)[O-])C1CC1.,CC[NH+](CCNc1nc(C)ncc1C(=O)[O-])C1CC1C#N SubComponent,Substitute a halo in the molecule Cc1cc(CC(=O)N2CCCN(C(=O)c3cccc(F)c3)CC2)c(C)n1C with a nitro.,Cc1cc(CC(=O)N2CCCN(C(=O)c3cccc(NO)c3)CC2)c(C)n1C -DelComponent,Please remove a Cn1c(N=C(c2ccccc2)c2ccccc2)c(Br)c2ccccc21 from the molecule benzene ring.,Cn1c(N=Cc2ccccc2)c(Br)c2ccccc21 +DelComponent,Please remove a benzene ring from the molecule Cn1c(N=C(c2ccccc2)c2ccccc2)c(Br)c2ccccc21.,Cn1c(N=Cc2ccccc2)c(Br)c2ccccc21 LogP,Optimize the molecule CC(C)n1c(CC2COCC[NH2+]2)nc2ccc(F)cc21 to have a higher LogP value.,CC(C)n1c(CC2COCC[NH2+]2)nc2ccc(S)cc21 MR,Please optimize the molecule Cc1cc(NCC(=O)[O-])c2ccc3cccnc3c2[nH+]1 to have a lower MR value.,Cc1cc(CC(=O)[O-])c2ccc3cccnc3c2[nH+]1 QED,Please optimize the molecule CC(NC(=O)C1CC[NH+](Cc2ccccc2F)CC1)c1ccc2c(c1)CCCC2 to have a lower QED value.,CC(=O)c1ccccc1C[NH+]1CCC(C(=O)NC(C)c2ccc3c(c2)CCCC3)CC1 @@ -17688,8 +17688,8 @@ AtomNum,"Please generate a molecule composed of 16 carbon atoms, 2 oxygen atoms, BondNum,"Please generate a molecule composed of 17 single bonds, 1 double bond, 10 rotatable bonds, and 6 aromatic bonds.",CCCOC(C)(C(=O)Nc1ccc(OCCOC)cc1)C1CC1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, 1 amine group, 3 halo groups, and 1 sulfone group.",CC(c1cccc(S(N)(=O)=O)c1)N(C)C(=O)c1ccc(OCC(F)(F)F)nc1 AddComponent,Please add a benzene ring to the molecule COCc1ccc(C(C[NH3+])N(C)CC2CCOCC2)cc1.,COCc1ccc(C(C[NH3+])N(C)CC2CCOCC2)c(-c2ccccc2)c1 -SubComponent,Please substitute a CC[NH+]1CCc2cc(C([NH3+])CCO)ccc2C1 in the molecule hydroxyl with a nitrile.,CC[NH+]1CCc2cc(C([NH3+])CCC#N)ccc2C1 -DelComponent,Remove a N#Cc1cc(C(F)F)c(CBr)c([N+](=O)[O-])n1 from the molecule nitrile.,O=[N+]([O-])c1nccc(C(F)F)c1CBr +SubComponent,Please substitute a hydroxyl in the molecule CC[NH+]1CCc2cc(C([NH3+])CCO)ccc2C1 with a nitrile.,CC[NH+]1CCc2cc(C([NH3+])CCC#N)ccc2C1 +DelComponent,Remove a nitrile from the molecule N#Cc1cc(C(F)F)c(CBr)c([N+](=O)[O-])n1.,O=[N+]([O-])c1nccc(C(F)F)c1CBr LogP,Please optimize the molecule Cc1ccccc1NS(=O)(=O)c1cc(CO)cc(C)c1C to have a higher LogP value.,Cc1ccccc1NS(=O)(=O)c1cc(CF)cc(C)c1C MR,Please modify the molecule O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(O)c2)c1 to decrease its MR value.,N#Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(O)c1 QED,Please modify the molecule CC1(C)C[NH+](CCNc2cc[nH+]c3c(F)cccc23)CCO1 to decrease its QED value.,CC1(C)C[NH+](CCNc2cc(-c3ccccc3)[nH+]c3c(F)cccc23)CCO1 @@ -17706,7 +17706,7 @@ AtomNum,"The molecule consists of 17 carbon atoms, 2 oxygen atoms, 3 nitrogen at BondNum,"The molecule has 11 single bonds, 3 double bonds, 4 rotatable bonds, and 11 aromatic bonds.",O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(c3[nH]cc[nH+]3)CC2)c1 FunctionalGroup,"The molecule has 1 ester group, and 4 halo groups.",COc1ccc2cc(Br)ccc2c1CC(=O)OCC(F)(F)F AddComponent,Modify the molecule C[NH+](C)CC1CCN(c2ncc[nH]c2=O)CC1 by adding a carboxyl.,C[NH+](C)CC1CCN(c2ncc[nH]c2=O)CC1C(=O)O -SubComponent,Modify the molecule nitrile by substituting a N#Cc1ccc(F)cc1COCCC1CC[NH2+]C1 with a hydroxyl.,Oc1ccc(F)cc1COCCC1CC[NH2+]C1 +SubComponent,Modify the molecule N#Cc1ccc(F)cc1COCCC1CC[NH2+]C1 by substituting a nitrile with a hydroxyl.,Oc1ccc(F)cc1COCCC1CC[NH2+]C1 DelComponent,Remove a halo from the molecule N#Cc1ccc(NC(=O)C2CC2C(=O)Nc2ccc(F)cc2)cc1.,N#Cc1ccc(NC(=O)C2CC2C(=O)Nc2ccccc2)cc1 LogP,Please modify the molecule CCCCCCC(NN)c1ccccc1Br to decrease its LogP value.,CCCCCCC(Br)NN MR,Modify the molecule COc1cccc(C(Sc2ncco2)C(C)[NH3+])c1 to increase its MR value.,COc1cccc(C(Sc2ncc(-c3ccccc3)o2)C(C)[NH3+])c1 @@ -17715,8 +17715,8 @@ AtomNum,"The molecule is composed of 12 carbon atoms, 4 oxygen atoms, 2 nitrogen BondNum,"There is a molecule with 14 single bonds, 1 double bond, 9 rotatable bonds, and 6 aromatic bonds.",CCC(C)NC(=O)CC[NH2+]C(CC)c1ccc(OC)cc1 FunctionalGroup,Please generate a molecule with and 1 ketone group.,CC(=O)CCCC[NH+](C)C1CCCCCC1 AddComponent,Please add a carboxyl to the molecule CCCCC[NH+](C)CC1=C(C(=O)[O-])N2C(=O)C([NH3+])C2SC1.,C[NH+](CCCCCC(=O)O)CC1=C(C(=O)[O-])N2C(=O)C([NH3+])C2SC1 -SubComponent,Please substitute a Nc1ccc(Cl)c(CS(=O)c2ccccc2F)c1 in the molecule halo with a nitrile.,N#Cc1ccc(N)cc1CS(=O)c1ccccc1F -DelComponent,Modify the molecule benzene ring by removing a CCOC(=O)COc1ccc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1.,CCOC(=O)COC=C(Sc1n[nH]c(C)n1)C(=O)[O-] +SubComponent,Please substitute a halo in the molecule Nc1ccc(Cl)c(CS(=O)c2ccccc2F)c1 with a nitrile.,N#Cc1ccc(N)cc1CS(=O)c1ccccc1F +DelComponent,Modify the molecule CCOC(=O)COc1ccc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1 by removing a benzene ring.,CCOC(=O)COC=C(Sc1n[nH]c(C)n1)C(=O)[O-] LogP,Please modify the molecule C=CCS(=O)(=O)C(C)C(=O)Nc1c(F)cccc1F to decrease its LogP value.,C=CCS(=O)(=O)C(C)C(=O)Nc1c(F)ccc(O)c1F MR,Modify the molecule Cc1c(Oc2ccc(Br)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1 to have a lower MR value.,Cc1c(Oc2ccc(O)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1 QED,Modify the molecule Cc1ccsc1C[NH+]1CCCC(C(=O)NN)C1 to have a higher QED value.,Cc1ccsc1C[NH+]1CCCC(C(N)=O)C1 @@ -17725,7 +17725,7 @@ BondNum,"Please generate a molecule composed of 10 single bonds, 1 double bond, FunctionalGroup,"The molecule contains 3 benzene ring groups, 1 amide group, and 1 sulfide group.",CCCC(CCC)c1ccc(OCc2ccc(-c3csc(C[NH+](CC(=O)[O-])CC(=O)Nc4ccc(C(C)C)cc4)c3)cc2)cc1 AddComponent,Modify the molecule Cc1cc(N(C=O)c2cc(OCCc3c(Cl)ccc(F)c3Cl)c(N)nn2)c[nH]c1=O by adding a amine.,Cc1cc(N(C=O)c2cc(OC(N)Cc3c(Cl)ccc(F)c3Cl)c(N)nn2)c[nH]c1=O SubComponent,Please substitute a halo in the molecule CSc1cc2ccc(Cl)c(O)c2s1 with a nitro.,CSc1cc2ccc(NO)c(O)c2s1 -DelComponent,Remove a O=C(CC[NH+]1CCN(c2ccccc2)CC1)NC1C=CC(CO)C1 from the molecule amide.,OCC1C=CC(C[NH+]2CCN(c3ccccc3)CC2)C1 +DelComponent,Remove a amide from the molecule O=C(CC[NH+]1CCN(c2ccccc2)CC1)NC1C=CC(CO)C1.,OCC1C=CC(C[NH+]2CCN(c3ccccc3)CC2)C1 LogP,Modify the molecule Cc1cc(Oc2ncccc2Cl)ccc1Br to have a lower LogP value.,Cc1cc(Oc2ncccc2Cl)cc(O)c1Br MR,Modify the molecule Oc1cccc2ccc(CNCl)nc12 to decrease its MR value.,NCc1ccc2cccc(O)c2n1 QED,Modify the molecule CCCCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)CCC)ccc21 to decrease its QED value.,CCCCn1c(C[NH+]2CCCCCC2)nc2cc(NC(=O)CC(C)CC=O)ccc21 @@ -17733,8 +17733,8 @@ AtomNum,"Please generate a molecule composed of 24 carbon atoms, 4 oxygen atoms, BondNum,"There is a molecule consisting of 16 single bonds, 1 double bond, 8 rotatable bonds, and 11 aromatic bonds.",CC(C)COc1ccccc1CN(C)C(=O)NCc1cncn1C1CC1 FunctionalGroup,"The molecule contains 1 benzene ring group, 1 halo group, and 1 sulfide group.",CCC([NH2+]C(C)Cc1ccc(F)cc1)c1nccs1 AddComponent,Add a amine to the molecule CCC(COC)[NH2+]CCCCC(F)(F)F.,CCC(COC)[NH2+]C(N)CCCC(F)(F)F -SubComponent,Modify the molecule halo by substituting a CCC(CO)CN(C)c1cc(Br)ccc1F with a thiol.,CCC(CO)CN(C)c1cc(S)ccc1F -DelComponent,Remove a O=C(Nc1cc2ccccc2oc1=O)c1ccccc1NCc1ccc(=O)[nH]c1 from the molecule amine.,O=C(Nc1cc2ccccc2oc1=O)c1ccccc1Cc1ccc(=O)[nH]c1 +SubComponent,Modify the molecule CCC(CO)CN(C)c1cc(Br)ccc1F by substituting a halo with a thiol.,CCC(CO)CN(C)c1cc(S)ccc1F +DelComponent,Remove a amine from the molecule O=C(Nc1cc2ccccc2oc1=O)c1ccccc1NCc1ccc(=O)[nH]c1.,O=C(Nc1cc2ccccc2oc1=O)c1ccccc1Cc1ccc(=O)[nH]c1 LogP,Please modify the molecule COc1ccc(CCC(=O)N2CCC(NC(=O)c3cccc(F)c3)CC2)cc1OC to decrease its LogP value.,COc1ccc(CCC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1OC MR,Optimize the molecule O=C1CCCCN(S(=O)(=O)c2ccccn2)C1 to have a higher MR value.,O=C1CCCCN(S(=O)(=O)c2ncccc2-c2ccccc2)C1 QED,Optimize the molecule NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3c(N)cccc3Cl)cc1-2 to have a higher QED value.,NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccccc3N)cc1-2 @@ -17751,7 +17751,7 @@ AtomNum,"The molecule has 14 carbon atoms, 1 sulfur atom, 2 fluorine atoms, 1 ch BondNum,"There is a molecule consisting of 12 single bonds, 1 double bond, 4 rotatable bonds, and 16 aromatic bonds.",Cc1[nH]c2ccccc2c1C(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1 FunctionalGroup,"Please generate a molecule consisting 2 benzene ring groups, and 2 halo groups.",Cc1ccc(F)c(C(C)([NH3+])c2ccc(Cl)cc2)c1 AddComponent,Add a hydroxyl to the molecule c1ccc([Se]c2ccc3c(c2)Cc2ccccc2-3)cc1.,Oc1ccc([Se]c2ccc3c(c2)Cc2ccccc2-3)cc1 -SubComponent,Please substitute a C=CCC(NC(=O)N1CC(CO)OC(C)(C)C1)C(=O)[O-] in the molecule hydroxyl with a aldehyde.,CC(=O)CC1CN(C(=O)NC(CC=C)C(=O)[O-])CC(C)(C)O1 +SubComponent,Please substitute a hydroxyl in the molecule C=CCC(NC(=O)N1CC(CO)OC(C)(C)C1)C(=O)[O-] with a aldehyde.,CC(=O)CC1CN(C(=O)NC(CC=C)C(=O)[O-])CC(C)(C)O1 DelComponent,Please remove a amide from the molecule Cc1cc(NC(=O)CNC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)NC(C)C)c3)CC2)ccc1NC(=O)c1ccccc1Cl.,Cc1cc(NC(=O)C2CC[NH+](CC(=O)Nc3ccc(Cl)c(C(=O)NC(C)C)c3)CC2)ccc1NC(=O)c1ccccc1Cl LogP,Please modify the molecule CCN(Cc1cccs1)c1ccc(C(C)O)cc1 to increase its LogP value.,CCc1ccc(N(CC)Cc2cccs2)cc1 MR,Please optimize the molecule C=CCNC(NCC(=O)N(C)C)=[NH+]Cc1ccccc1F to have a higher MR value.,C=CCNC(NCC(=O)N(C)C)=[NH+]Cc1ccccc1S @@ -17760,7 +17760,7 @@ AtomNum,"The molecule has 12 carbon atoms, 3 nitrogen atoms, 1 sulfur atom, 1 ch BondNum,"Please generate a molecule composed of 13 single bonds, 2 double bonds, and 10 aromatic bonds.",Cc1cc2ncc3c(n2n1)CCN(C(=O)N1CCNC1=O)C3 FunctionalGroup,Please generate a molecule composed of and 1 halo group.,ICCC[NH2+]CC1CCOCC1 AddComponent,Modify the molecule Cc1ccccc1CNC(=O)C1CCC(CO)CC1 by adding a amine.,NCc1ccccc1CNC(=O)C1CCC(CO)CC1 -SubComponent,Modify the molecule halo by substituting a C[NH2+]C1c2cc(F)cc(Cl)c2CSCC1C with a aldehyde.,CC(=O)c1cc(Cl)c2c(c1)C([NH2+]C)C(C)CSC2 +SubComponent,Modify the molecule C[NH2+]C1c2cc(F)cc(Cl)c2CSCC1C by substituting a halo with a aldehyde.,CC(=O)c1cc(Cl)c2c(c1)C([NH2+]C)C(C)CSC2 DelComponent,Remove a halo from the molecule COc1ccc(NC(=O)c2ccoc2Cl)c(C)c1.,COc1ccc(NC(=O)c2ccoc2)c(C)c1 LogP,Modify the molecule CC1COC2(OC3C(=O)C4C5CC=C6CC(O)CC(OC7OCC(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C6(C)C5CCC4(C)C3C2C)C(O)C1O to have a higher LogP value.,CC1OC(OC2C(OC3CC(O)CC4=CCC5C6C(=O)C7OC8(OCC(C)(S)C(O)C8O)C(C)C7C6(C)CCC5C43C)OCC(O)C2O)C(O)C(O)C1O MR,Modify the molecule O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl to increase its MR value.,NC1CN(S(=O)(=O)c2ccc(Cl)c(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)CCO1 @@ -17769,7 +17769,7 @@ AtomNum,"The molecule has 7 carbon atoms, 1 oxygen atom, 3 nitrogen atoms, 2 sul BondNum,"The molecule contains 9 single bonds, 1 double bond, 1 triple bond, 3 rotatable bonds, and 6 aromatic bonds.",CCC(C)(C#N)NC(=O)c1ccc(Br)c(C)c1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 amide group, and 1 halo group.",Cc1c(Br)cccc1C(=O)NCC(C(C)C)C(C)C AddComponent,Please add a benzene ring to the molecule CCN1CCOc2cc(C3N(CCc4ccc(OC)cc4)C(=O)C[NH+]3C)ccc21.,COc1ccc(CCN2C(=O)C[NH+](C)C2c2ccc3c(c2)OCCN3CCc2ccccc2)cc1 -SubComponent,Please substitute a O=C(CCCC(=O)c1cccs1)NCc1ccccc1Cl in the molecule halo with a thiol.,O=C(CCCC(=O)c1cccs1)NCc1ccccc1S +SubComponent,Please substitute a halo in the molecule O=C(CCCC(=O)c1cccs1)NCc1ccccc1Cl with a thiol.,O=C(CCCC(=O)c1cccs1)NCc1ccccc1S DelComponent,Remove a nitrile from the molecule C=CC(CO[Si](C)(C)C(C)(C)C)(c1ccccc1)C1(CC#N)C(=O)Nc2ccccc21.,C=CC(CO[Si](C)(C)C(C)(C)C)(c1ccccc1)C1(C)C(=O)Nc2ccccc21 LogP,Modify the molecule Cc1ccccc1COc1ccc2ccccc2c1-c1c(O)ccc2ccccc12 to increase its LogP value.,Cc1ccccc1COc1ccc2ccccc2c1-c1c(Cl)ccc2ccccc12 MR,Modify the molecule CC(=NNC(=O)c1ccc(C(=O)NN2CCCCC2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O to increase its MR value.,CC(=NNC(=O)c1ccc(C(=O)NN2CCCCC2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1C(=O)[OH] @@ -17824,7 +17824,7 @@ BondNum,"Please generate a molecule with 3 single bonds, 1 double bond, 2 rotata FunctionalGroup,"Please generate a molecule with 2 benzene ring groups, 1 amide group, 1 halo group, 1 nitrile group, and 1 sulfide group.",COc1cc(C=CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1OCC#N AddComponent,Modify the molecule CC(C)(CC(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccccc1 by adding a hydroxyl.,CC(C)(CC(=O)Nc1ccc(N2CCOCC2=O)c(O)c1)c1ccccc1 SubComponent,Modify the molecule CC(C)n1nccc1C(=O)NCCC1CC(S(=O)(=O)c2ccc(F)cc2)CCO1 by substituting a halo with a nitro.,CC(C)n1nccc1C(=O)NCCC1CC(S(=O)(=O)c2ccc(NO)cc2)CCO1 -DelComponent,Remove a COc1ccc2nc(Nc3cc(C)nn3-c3nc4ccc(OC)cc4s3)sc2c1 from the molecule amine.,COc1ccc2nc(-c3cc(C)nn3-c3nc4ccc(OC)cc4s3)sc2c1 +DelComponent,Remove a amine from the molecule COc1ccc2nc(Nc3cc(C)nn3-c3nc4ccc(OC)cc4s3)sc2c1.,COc1ccc2nc(-c3cc(C)nn3-c3nc4ccc(OC)cc4s3)sc2c1 LogP,Modify the molecule O=C([O-])CCn1c(=O)[nH]c2ccc(Br)cc21 to have a lower LogP value.,CC(=O)c1ccc2[nH]c(=O)n(CCC(=O)[O-])c2c1 MR,Optimize the molecule C[NH2+]CC(C)C(=O)Cc1ccc(OC)c(Br)c1 to have a higher MR value.,CC(=O)c1cc(CC(=O)C(C)C[NH2+]C)ccc1OC QED,Optimize the molecule Cc1cc(C)cc(N2CC(C(=O)Nc3cccc(Cl)c3C)CC2=O)c1 to have a lower QED value.,CC(=O)c1cccc(NC(=O)C2CC(=O)N(c3cc(C)cc(C)c3)C2)c1C @@ -17850,8 +17850,8 @@ AtomNum,"The molecule contains 23 carbon atoms, 4 oxygen atoms, and 5 nitrogen a BondNum,"The molecule contains 13 single bonds, 3 double bonds, 1 triple bond, 5 rotatable bonds, and 11 aromatic bonds.",N#CCOC(=O)Cc1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F FunctionalGroup,"There is a molecule composed of 2 amine groups, and 1 sulfone group.",C[NH+]=C(NCC(c1cccnc1)C(C)C)N1CCN(S(=O)(=O)CCOC(C)C)CC1 AddComponent,Please add a benzene ring to the molecule C[NH+]=C(NCc1cnn(Cc2ccccc2)c1)NCC1C[NH+](CC(C)C)CCO1.,C[NH+]=C(NCC1C[NH+](CC(C)C)CCO1)NC(c1ccccc1)c1cnn(Cc2ccccc2)c1 -SubComponent,Substitute a COc1cccc(C(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1 in the molecule halo with a hydroxyl.,COc1cccc(C(=O)NCCc2csc(-c3ccc(C(O)(F)F)cc3)n2)c1 -DelComponent,Remove a CCNC(NCCc1nc(C(C)C)no1)=[NH+]CC(C)Oc1cccc(F)c1 from the molecule halo.,CCNC(NCCc1nc(C(C)C)no1)=[NH+]CC(C)Oc1ccccc1 +SubComponent,Substitute a halo in the molecule with a hydroxyl.,COc1cccc(C(=O)NCCc2csc(-c3ccc(C(O)(F)F)cc3)n2)c1 +DelComponent,Remove a halo from the molecule CCNC(NCCc1nc(C(C)C)no1)=[NH+]CC(C)Oc1cccc(F)c1.,CCNC(NCCc1nc(C(C)C)no1)=[NH+]CC(C)Oc1ccccc1 LogP,Optimize the molecule CCNc1nc(Nc2ccc(Br)cc2F)c(Cl)cc1Cl to have a lower LogP value.,CCNc1nc(Nc2cc(O)c(Br)cc2F)c(Cl)cc1Cl MR,Modify the molecule Cc1cccc(Cn2cnc3scc(-c4cccc5ccccc45)c3c2=O)c1 to have a higher MR value.,Cc1cccc(Cn2c(-c3ccccc3)nc3scc(-c4cccc5ccccc45)c3c2=O)c1 QED,Please modify the molecule O=C(CNS(=O)(=O)Cc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1 to decrease its QED value.,O=C(CNS(=O)(=O)Cc1ccc2c(c1)OCO2)Nc1ccc(C(=O)[OH])cc1 @@ -17860,7 +17860,7 @@ BondNum,"Please generate a molecule composed of 7 single bonds, 2 double bonds, FunctionalGroup,"There is a molecule composed of 1 benzene ring group, 1 amine group, and 2 halo groups.",CC(Nc1cccc2cnccc12)c1cc(F)ccc1F AddComponent,Please add a thiol to the molecule COC1OC(CN(C2C=C(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.,COC1OC(CN(C2C=C(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC(S)c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 SubComponent,Please substitute a halo in the molecule S=C1c2ccc(Cl)cc2CCc2cc(Cl)ccc21 with a hydroxyl.,Oc1ccc2c(c1)CCc1cc(Cl)ccc1C2=S -DelComponent,Modify the molecule halo by removing a ClCC1(Cc2ccco2)CC=CCC1.,CC1(Cc2ccco2)CC=CCC1 +DelComponent,Modify the molecule ClCC1(Cc2ccco2)CC=CCC1 by removing a halo.,CC1(Cc2ccco2)CC=CCC1 LogP,Modify the molecule C[NH+](C)C(CNC(=O)C1CCC(=O)N1c1ccccc1)c1ccccc1Cl to increase its LogP value.,C[NH+](Cc1ccccc1)C(CNC(=O)C1CCC(=O)N1c1ccccc1)c1ccccc1Cl MR,Modify the molecule CCCCNC(=O)C(C)CC(O)C(CC(CNC(=O)Oc1cn(Cc2ccccc2)c2ccccc12)C(C)C)NC(=O)OC(C)(C)C to have a higher MR value.,CCCCNC(=O)C(C)CC(I)C(CC(CNC(=O)Oc1cn(Cc2ccccc2)c2ccccc12)C(C)C)NC(=O)OC(C)(C)C QED,Please modify the molecule O=C(CCNC(=O)NC1CCCCC1)NCc1ccccc1F to increase its QED value.,O=C(NCCc1ccccc1F)NC1CCCCC1 @@ -17868,8 +17868,8 @@ AtomNum,"The molecule is composed of 11 carbon atoms, 6 oxygen atoms, and 6 fluo BondNum,"Please generate a molecule with 9 single bonds, 1 double bond, 1 triple bond, 5 rotatable bonds, and 5 aromatic bonds.",CCC(CC#N)NC(=O)c1ccc(C[NH3+])o1 FunctionalGroup,"There is a molecule with 2 hydroxyl groups, and 1 ester group.",CC(O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C AddComponent,Add a hydroxyl to the molecule CC(=O)N1CC(C(C)C)Oc2c1c[nH]c2C(=O)[O-].,CC(C)C1CN(C(=O)CO)c2c[nH]c(C(=O)[O-])c2O1 -SubComponent,Please substitute a O=C(C[NH2+]C1CCCNC1=O)Nc1ccc(F)cc1 in the molecule halo with a carboxyl.,O=C(C[NH2+]C1CCCNC1=O)Nc1ccc(C(=O)[OH])cc1 -DelComponent,Please remove a CCC([NH3+])CCCc1ccc(Br)s1 from the molecule halo.,CCC([NH3+])CCCc1cccs1 +SubComponent,Please substitute a halo in the molecule O=C(C[NH2+]C1CCCNC1=O)Nc1ccc(F)cc1 with a carboxyl.,O=C(C[NH2+]C1CCCNC1=O)Nc1ccc(C(=O)[OH])cc1 +DelComponent,Please remove a halo from the molecule CCC([NH3+])CCCc1ccc(Br)s1.,CCC([NH3+])CCCc1cccs1 LogP,Modify the molecule COCCC(C)(CO)[NH2+]CC1CCCO1 to have a higher LogP value.,COCCC(C)(C)[NH2+]CC1CCCO1 MR,Modify the molecule COc1cc(C(=O)OCC(=O)Nc2ccccc2I)ccc1OC(C)C to have a lower MR value.,COc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)[OH])ccc1OC(C)C QED,Optimize the molecule CC(C)(C)C=Nc1cc(N(CC(C)(C)C)CC(C)(C)C)c(NCC(C)(C)C)cc1N to have a higher QED value.,CC(C)(C)C=Nc1ccc(NCC(C)(C)C)c(N(CC(C)(C)C)CC(C)(C)C)c1 @@ -17878,7 +17878,7 @@ BondNum,"The molecule consists of 8 single bonds, 1 double bond, 5 rotatable bon FunctionalGroup,"The molecule contains 1 benzene ring group, and 1 ester group.",CN(C)c1ccc(C(=O)OCCCC[NH3+])cc1 AddComponent,Please add a hydroxyl to the molecule CCCOc1c(CC(C)[NH3+])cccc1OCC.,CCCOc1c(CC(C)[NH3+])cc(O)cc1OCC SubComponent,Please substitute a nitrile in the molecule C=CC(=O)N1CCN(c2nc(OCC3(C)CCC[NH+]3C)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CC1CC#N with a carboxyl.,C=CC(=O)N1CCN(c2nc(OCC3(C)CCC[NH+]3C)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CC1CC(=O)[OH] -DelComponent,Modify the molecule halo by removing a O=C([O-])CCC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1.,O=C([O-])CCC1CCCN(S(=O)(=O)CCCC(F)F)C1 +DelComponent,Modify the molecule O=C([O-])CCC1CCCN(S(=O)(=O)CCCC(F)(F)F)C1 by removing a halo.,O=C([O-])CCC1CCCN(S(=O)(=O)CCCC(F)F)C1 LogP,Please modify the molecule COC(=O)c1sc(NCCCCC(C)C)nc1C to increase its LogP value.,COC(=O)c1sc(CCCCC(C)C)nc1C MR,Please modify the molecule CCc1ccc(-c2cc(NC(=O)c3cccc(COC)c3)on2)cc1 to decrease its MR value.,CCc1ccc(-c2cc(NC(=O)COC)on2)cc1 QED,Modify the molecule CC(c1ccc(F)cc1Br)N(CC1CCCC[NH2+]1)C1CC1 to decrease its QED value.,CC(c1ccc(NO)cc1Br)N(CC1CCCC[NH2+]1)C1CC1 @@ -17887,7 +17887,7 @@ BondNum,"There is a molecule composed of 19 single bonds, 3 double bonds, 6 rota FunctionalGroup,"The molecule contains 1 benzene ring group, 1 amide group, and 3 halo groups.",CCC(C)(C)c1ccc(OCCCCNC(=O)C(Br)(Br)Br)c(C(C)(C)CC)c1 AddComponent,Please add a hydroxyl to the molecule COCC(NC(=O)c1cc(C)on1)C(=O)NC(C)C(=O)OCc1ccccc1.,COCC(O)(NC(=O)c1cc(C)on1)C(=O)NC(C)C(=O)OCc1ccccc1 SubComponent,Modify the molecule COc1cc(C=C2SC(=[NH+]c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc([N+](=O)[O-])c1[O-] by substituting a halo with a thiol.,COc1cc(C=C2SC(=[NH+]c3ccc(S)cc3)N(CC(C)C)C2=O)cc([N+](=O)[O-])c1[O-] -DelComponent,Remove a CC=Cc1ccccc1Oc1nccc(C(=O)[O-])c1F from the molecule benzene ring.,CC=COc1nccc(C(=O)[O-])c1F +DelComponent,Remove a benzene ring from the molecule CC=Cc1ccccc1Oc1nccc(C(=O)[O-])c1F.,CC=COc1nccc(C(=O)[O-])c1F LogP,Please optimize the molecule Cc1ccc(-n2ncc(C(=O)N3CCC(CC[NH+]4CCOCC4)CC3)c2C(C)C)cc1 to have a higher LogP value.,Cc1ccc(-n2ncc(C(=O)N3CCC(CC[NH+]4CCOCC4)CC3)c2C(C)Cc2ccccc2)cc1 MR,Optimize the molecule CC(=O)C1(O)CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC21C to have a higher MR value.,CC(=O)C1(O)CC(N)C2C3CC(=O)C4CC(=O)CCC4(C)C3CCC21C QED,Optimize the molecule CC(=O)NC1C(OCC2OC(OC3C(O)C(CO)OC(O)C3NC(C)=O)C(NC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O to have a lower QED value.,CC(=O)NC1C(OCC2OC(OC3C(I)C(CO)OC(O)C3NC(C)=O)C(NC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C1O @@ -17896,7 +17896,7 @@ BondNum,"Please generate a molecule composed of 7 single bonds, 1 double bond, 3 FunctionalGroup,The molecule is composed of and 9 hydroxyl groups.,COC1C(CO)OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(C)C(O)C2O)C(O)C1O AddComponent,Add a carboxyl to the molecule C[NH+]=C(NCCNC(=O)C(C)C)Nc1cccc(OCCCOC)c1.,C[NH+]=C(NCCNC(=O)C(C)CC(=O)O)Nc1cccc(OCCCOC)c1 SubComponent,Substitute a halo in the molecule O=C(OC1=CC(=O)C2CCC1C2)c1ccc(Cl)c(CSc2nnnn2C2CC2)c1Cl with a nitro.,ONc1ccc(C(=O)OC2=CC(=O)C3CCC2C3)c(Cl)c1CSc1nnnn1C1CC1 -DelComponent,Modify the molecule nitrile by removing a COCOC1CCC2C(CCC3CC4C(C#N)CCC4CC32)C1.,COCOC1CCC2C(CCC3CC4CCCC4CC32)C1 +DelComponent,Modify the molecule COCOC1CCC2C(CCC3CC4C(C#N)CCC4CC32)C1 by removing a nitrile.,COCOC1CCC2C(CCC3CC4CCCC4CC32)C1 LogP,Optimize the molecule CC(C)OCCCNC(=O)C(=O)NN=Cc1cccc(OCc2cccc(F)c2)c1 to have a lower LogP value.,CC(C)OCCCNC(=O)C(=O)NN=Cc1cccc(OCc2cccc(O)c2)c1 MR,Please modify the molecule COc1cccc(COc2nc(NC(CO)CC(C)C)c3sc(N)nc3n2)c1 to decrease its MR value.,COc1cccc(COc2nc(NC(CO)CC(C)C)c3scnc3n2)c1 QED,Optimize the molecule Fc1cccc2c1nc(OCC1CCN(CC(F)F)CC1)c1ccccc12 to have a higher QED value.,FCCN1CCC(COc2nc3c(F)cccc3c3ccccc23)CC1 @@ -17904,7 +17904,7 @@ AtomNum,"The molecule is composed of 18 carbon atoms, 1 oxygen atom, and 1 nitro BondNum,"The molecule consists of 13 single bonds, 3 double bonds, 4 rotatable bonds, and 6 aromatic bonds.",O=C(CCn1c2c(ccc1=O)C(=O)CCC2)NC1CC1 FunctionalGroup,"The molecule contains 2 benzene ring groups, 1 amine group, and 2 halo groups.",Cc1cc(-c2[nH]nc(N)c2-c2cccc(Br)c2)ccc1Br AddComponent,Modify the molecule C[NH2+]C(CCC(F)(F)F)c1ccc(C)c2ccccc12 by adding a hydroxyl.,C[NH2+]C(CCC(F)(F)F)c1ccc(C)c2cc(O)ccc12 -SubComponent,Modify the molecule nitrile by substituting a COCCNC(=O)C(C)NC(=O)CC#N with a hydroxyl.,COCCNC(=O)C(C)NC(=O)CO +SubComponent,Modify the molecule COCCNC(=O)C(C)NC(=O)CC#N by substituting a nitrile with a hydroxyl.,COCCNC(=O)C(C)NC(=O)CO DelComponent,Modify the molecule COC(=O)c1ccc(C(C)Sc2nc(C(F)(F)F)nc3ccccc23)o1 by removing a halo.,COC(=O)c1ccc(C(C)Sc2nc(C(F)F)nc3ccccc23)o1 LogP,Modify the molecule CC(C)CCCC(=O)C1([NH3+])CCC1 to decrease its LogP value.,CC(C)C(O)CCC(=O)C1([NH3+])CCC1 MR,Please modify the molecule Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCN(C)c3ccccc3)CC2)cc1 to decrease its MR value.,CNCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 @@ -17931,8 +17931,8 @@ AtomNum,"There is a molecule composed of 23 carbon atoms, 1 oxygen atom, and 4 n BondNum,"There is a molecule composed of 23 single bonds, 1 double bond, 13 rotatable bonds, and 6 aromatic bonds.",CCNC(NCCCCOCCOC)=[NH+]Cc1ccccc1C[NH+]1CCOCC1 FunctionalGroup,Please generate a molecule composed of and 1 sulfone group.,COCCN(C(C)C1CC1)S(=O)(=O)C1CCCC1C(=O)[O-] AddComponent,Modify the molecule CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2C)C(C(=O)NCc2ccccc2)=C(C)N1 by adding a amine.,CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2C)C(C(=O)NCc2cccc(N)c2)=C(C)N1 -SubComponent,Substitute a CC(C)NC(=O)CCSc1ccc(F)c(F)c1 in the molecule halo with a thiol.,CC(C)NC(=O)CCSc1ccc(S)c(F)c1 -DelComponent,Remove a CCSC1CCCCN(C(=O)C(C)C2C[NH2+]C2)C1 from the molecule amide.,CCSC1CCCCC2(CC1)C[NH2+]C2 +SubComponent,Substitute a halo in the molecule with a thiol.,CC(C)NC(=O)CCSc1ccc(S)c(F)c1 +DelComponent,Remove a amide from the molecule CCSC1CCCCN(C(=O)C(C)C2C[NH2+]C2)C1.,CCSC1CCCCC2(CC1)C[NH2+]C2 LogP,Optimize the molecule O=C(c1ccc(Br)s1)N1CCOCC1CCl to have a lower LogP value.,ONc1ccc(C(=O)N2CCOCC2CCl)s1 MR,Please optimize the molecule CSc1ccc2nc(N3CCN(C(=O)C4c5ccccc5Oc5ccccc54)CC3)sc2c1 to have a higher MR value.,CSc1ccc2nc(N3CCN(C(=O)C4(c5ccccc5)c5ccccc5Oc5ccccc54)CC3)sc2c1 QED,Optimize the molecule CCNC(=O)CNC(=O)CCc1ncc(-c2ccc(Cl)cc2)o1 to have a lower QED value.,CC(=O)c1ccc(-c2cnc(CCC(=O)NCC(=O)NCC)o2)cc1 @@ -17950,7 +17950,7 @@ BondNum,"Please generate a molecule with 8 single bonds, 1 double bond, 5 rotata FunctionalGroup,"There is a molecule consisting of 4 benzene ring groups, and 1 amine group.",c1ccc(CNc2ccc(C3=NCCC3c3ccccc3)c(-c3ccccc3)c2)cc1 AddComponent,Please add a hydroxyl to the molecule Cc1sc2ncn(CCC(=O)Nc3cc(N4CCCC4=O)ccc3Cl)c(=O)c2c1C.,Cc1sc2ncn(CCC(=O)Nc3cc(N4CCCC4=O)ccc3Cl)c(=O)c2c1CO SubComponent,Substitute a hydroxyl in the molecule O=C([O-])C1(c2ccc(CC3(O)CC3)cc2)CC1 with a carboxyl.,O=C([OH])C1(Cc2ccc(C3(C(=O)[O-])CC3)cc2)CC1 -DelComponent,Modify the molecule benzene ring by removing a CCOC(=O)C(C)(C)Oc1cccc2c1CC(=CCC[NH+]1CCC(c3ccc(Cl)cc3)CC1)c1cccnc1O2.,CCOC(=O)C(C)(C)Oc1cccc2c1CC(=CCC[NH+]1CCC(Cl)CC1)c1cccnc1O2 +DelComponent,Modify the molecule CCOC(=O)C(C)(C)Oc1cccc2c1CC(=CCC[NH+]1CCC(c3ccc(Cl)cc3)CC1)c1cccnc1O2 by removing a benzene ring.,CCOC(=O)C(C)(C)Oc1cccc2c1CC(=CCC[NH+]1CCC(Cl)CC1)c1cccnc1O2 LogP,Optimize the molecule CCOc1cc(Br)c(N)c(I)c1 to have a higher LogP value.,CCOc1cc(Br)cc(I)c1 MR,Modify the molecule N#Cc1ccccc1OCC(=O)Oc1ccc(F)cc1 to decrease its MR value.,O=C(COc1ccccc1)Oc1ccc(F)cc1 QED,Modify the molecule C[NH+](C)C1CC(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)N(c2ncncc2CC(=O)[O-])C1 to decrease its QED value.,C[NH+](C)C1CC(Cc2ccc(NC(=O)c3ccc(NO)cc3)cc2)N(c2ncncc2CC(=O)[O-])C1 @@ -17976,7 +17976,7 @@ AtomNum,"The molecule consists of 16 carbon atoms, 2 nitrogen atoms, 1 sulfur at BondNum,"There is a molecule with 8 single bonds, 3 rotatable bonds, and 22 aromatic bonds.",Nc1nc(-c2ccccc2)nc2c1cnn2Cc1ccc(C(F)(F)F)cc1 FunctionalGroup,"The molecule has 1 amide group, and 1 nitro group.",CC(C)(C)OC(=O)N1CCC(C2NC(=O)CCC2[N+](=O)[O-])CC1 AddComponent,Modify the molecule Cc1ccn2c(C(CC(=O)NC(C)c3ccccc3)c3ccccc3)c[nH+]c2c1 by adding a aldehyde.,Cc1ccn2c(C(CC(=O)NC(C)c3ccccc3)c3ccccc3)c[nH+]c2c1CC=O -SubComponent,Modify the molecule halo by substituting a CCCCCC(Br)c1ccc(Cl)cc1 with a nitrile.,CCCCCC(C#N)c1ccc(Cl)cc1 +SubComponent,Modify the molecule CCCCCC(Br)c1ccc(Cl)cc1 by substituting a halo with a nitrile.,CCCCCC(C#N)c1ccc(Cl)cc1 DelComponent,Remove a halo from the molecule COc1ccc2nc(OCC3CCN(C(=O)c4ccc(Cl)s4)CC3)sc2c1.,COc1ccc2nc(OCC3CCN(C(=O)c4cccs4)CC3)sc2c1 LogP,Please modify the molecule Oc1ccc(F)cc1C[NH2+]CCc1c[nH]c2ccccc12 to decrease its LogP value.,Oc1ccccc1C[NH2+]CCc1c[nH]c2ccccc12 MR,Optimize the molecule COC(=O)c1ccccc1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O to have a higher MR value.,COC(=O)c1ccccc1OC1OC(CC#N)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O @@ -17985,8 +17985,8 @@ AtomNum,"There is a molecule composed of 20 carbon atoms, 3 oxygen atoms, 4 nitr BondNum,"The molecule is composed of 13 single bonds, 1 double bond, 9 rotatable bonds, and 16 aromatic bonds.",Cc1nc(NCCc2c[nH]c3ccccc23)cc(C(=O)NCCC[NH+](C)C)n1 FunctionalGroup,"Please generate a molecule with 1 benzene ring group, 1 amide group, and 1 amine group.",CCCNc1c(NC(=O)c2ccc(OCCC)cc2)c(=O)oc2ccccc12 AddComponent,Add a amine to the molecule O=S(=O)(C(=C[NH2+]Cc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.,Nc1cc(Cl)ccc1S(=O)(=O)C(=C[NH2+]Cc1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 -SubComponent,Substitute a Fc1ccc2ccc3c4ccc5ccc6ccc7ccc(c3c2c1)c1c7c6c5c41 in the molecule halo with a aldehyde.,CC(=O)c1ccc2ccc3c4ccc5ccc6ccc7ccc(c3c2c1)c1c7c6c5c41 -DelComponent,Please remove a Clc1cnc(NCc2ncon2)nc1 from the molecule halo.,c1cnc(NCc2ncon2)nc1 +SubComponent,Substitute a halo in the molecule with a aldehyde.,CC(=O)c1ccc2ccc3c4ccc5ccc6ccc7ccc(c3c2c1)c1c7c6c5c41 +DelComponent,Please remove a halo from the molecule Clc1cnc(NCc2ncon2)nc1.,c1cnc(NCc2ncon2)nc1 LogP,Please modify the molecule CC(C)(C)Cc1cc(O)c(O)c(O)c1 to decrease its LogP value.,CC(C)(CO)Cc1cc(O)c(O)c(O)c1 MR,Modify the molecule C=CCNC(=O)NC1(c2ccccc2F)CCC1 to increase its MR value.,C=CCNC(=O)NC1(c2ccccc2S)CCC1 QED,Modify the molecule C[NH+]=C(NCc1cccs1)NCC1CN(C)CC[NH+]1C to decrease its QED value.,C[NH+]=C(NCc1cc(N)cs1)NCC1CN(C)CC[NH+]1C @@ -17994,7 +17994,7 @@ AtomNum,"Please generate a molecule consisting 9 carbon atoms, 2 oxygen atoms, 3 BondNum,"The molecule is composed of 12 single bonds, 2 double bonds, 2 rotatable bonds, and 12 aromatic bonds.",COc1ccc2c(c1)CCC1=C2NC(=S)NC1c1ccccc1 FunctionalGroup,"There is a molecule composed of 1 benzene ring group, and 1 halo group.",COc1ccccc1CC(F)C[NH2+]C(C)(C)C AddComponent,Add a benzene ring to the molecule CC1CCC2C(O)CCN2C1=O.,O=C1C(Cc2ccccc2)CCC2C(O)CCN12 -SubComponent,Substitute a CCC(C)(C)C(CC)(C(=O)N(Oc1ccccc1)c1cc(Cl)c(C)c(Cl)c1O)C(C)(C)CC in the molecule hydroxyl with a thiol.,CCC(C)(C)C(CC)(C(=O)N(Oc1ccccc1)c1cc(Cl)c(C)c(Cl)c1S)C(C)(C)CC +SubComponent,Substitute a hydroxyl in the molecule with a thiol.,CCC(C)(C)C(CC)(C(=O)N(Oc1ccccc1)c1cc(Cl)c(C)c(Cl)c1S)C(C)(C)CC DelComponent,Please remove a benzene ring from the molecule C[NH+](C)CCCNC(=O)CC(=O)NCCc1ccccc1F.,C[NH+](C)CCCNC(=O)CC(=O)NCCF LogP,Please modify the molecule CC(C)(C)CC(C)(C)c1ccc(Oc2ccc3ccc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c4c5c(Oc6ccc(C(C)(C)CC(C)(C)C)cc6)cc6c7c(cc(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)c(c2c34)c57)c(=O)n2c3ccccc3c(=O)cc62)cc1 to decrease its LogP value.,CC(C)(C)CC(C)(C)Oc1ccc2ccc(Oc3ccc(C(C)(C)CC(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)cc5c(=O)n6c7ccccc7c(=O)cc6c6cc(Oc7ccc(C(C)(C)CC(C)(C)C)cc7)c(c1c23)c4c56 MR,Please modify the molecule CCC1C[NH2+]C2(CCCC2)CN1c1cc(Cl)c(F)c(Cl)c1 to increase its MR value.,CC(C(=O)O)C1C[NH2+]C2(CCCC2)CN1c1cc(Cl)c(F)c(Cl)c1