index,Instruction,molecule,QED
58995,Modify the molecule C[C@H]1C[C@H](C)C[NH+](CCC(=O)N(C)CCC#N)C1 to increase its QED value.,C[C@H]1C[C@H](C)C[NH+](CCC(=O)N(C)CCC#N)C1,0.7653578635081545
60403,Please optimize the molecule Cc1noc(C)c1[C@@H](C)NS(=O)(=O)N(C)C to have a higher QED value.,Cc1noc(C)c1[C@@H](C)NS(=O)(=O)N(C)C,0.8514786196082584
93278,Modify the molecule CC(=O)N[C@H](C(=O)NC[C@@H]1CCCN(c2ncccn2)C1)C1CCCC1 to have a higher QED value.,CC(=O)N[C@H](C(=O)NC[C@@H]1CCCN(c2ncccn2)C1)C1CCCC1,0.8037715750460261
46497,Please modify the molecule O=C(Nc1cnc2ccccc2c1)c1sccc1-c1ccc(F)cc1 to increase its QED value.,O=C(Nc1cnc2ccccc2c1)c1sccc1-c1ccc(F)cc1,0.5417956626058543
66820,Please modify the molecule O=C(COCc1ccccc1)NCC1(O)CCOCC1 to increase its QED value.,O=C(COCc1ccccc1)NCC1(O)CCOCC1,0.8102697056953043
148496,Optimize the molecule CC[NH+](CC)Cc1ccc(CNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1 to have a higher QED value.,CC[NH+](CC)Cc1ccc(CNC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1,0.7844816240285554
231202,Modify the molecule CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc(O)cc2)NC(=O)N1 to increase its QED value.,CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc(O)cc2)NC(=O)N1,0.7194551049979758
205769,Please modify the molecule CCCC[C@@H](C)n1c(N)nc2cc(Br)cnc21 to decrease its QED value.,CCCC[C@@H](C)n1c(N)nc2cc(Br)cnc21,0.9388961141540367
247431,Modify the molecule CO[C@H](C)C(=O)[n+]1ccc(C)cc1NC1CCCCC1 to increase its QED value.,CO[C@H](C)C(=O)[n+]1ccc(C)cc1NC1CCCCC1,0.8604550377335206
51989,Modify the molecule O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)Cc1ccccc1 to have a lower QED value.,O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)Cc1ccccc1,0.7799753242358736
46563,Modify the molecule O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=[NH+]/Cc1ccccc1 to decrease its QED value.,O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=[NH+]/Cc1ccccc1,0.48195718974100166
181803,Please optimize the molecule CC1(C)C(CN=C=S)C1(C)C to have a higher QED value.,CC1(C)C(CN=C=S)C1(C)C,0.45715552070953724
240266,Please optimize the molecule Cc1ccccc1[C@@H](CC(=O)NCCc1ccc2c(c1)CCO2)NC(N)=O to have a higher QED value.,Cc1ccccc1[C@@H](CC(=O)NCCc1ccc2c(c1)CCO2)NC(N)=O,0.7013412673944083
160511,Modify the molecule Cc1cc(C)cc(OCCn2c([C@H](C)NC(=O)[C@H]3CCCO3)nc3ccccc32)c1 to increase its QED value.,Cc1cc(C)cc(OCCn2c([C@H](C)NC(=O)[C@H]3CCCO3)nc3ccccc32)c1,0.6407184850512528
84093,Please modify the molecule Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)c(C)c1C to increase its QED value.,Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)c(C)c1C,0.5309680520419562
192870,Please modify the molecule Cc1ccc(Cl)cc1NC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O to increase its QED value.,Cc1ccc(Cl)cc1NC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O,0.8019346569855457
6719,Please modify the molecule COc1ncccc1Cn1cc(CCO)nn1 to decrease its QED value.,COc1ncccc1Cn1cc(CCO)nn1,0.8032294799366473
82018,Modify the molecule Cc1ccc(NC(=O)[C@H](C)[NH+]2CCc3sccc3C2)cc1F to have a lower QED value.,Cc1ccc(NC(=O)[C@H](C)[NH+]2CCc3sccc3C2)cc1F,0.8930405612633492
154689,Please optimize the molecule O=C(COC(=O)C1=NNC(=O)CC1)NCc1ccc(Cl)cc1 to have a higher QED value.,O=C(COC(=O)C1=NNC(=O)CC1)NCc1ccc(Cl)cc1,0.7819414924776433
60780,Please modify the molecule CC(C)C[C@@H](C[NH3+])C(=O)N1C[C@H](O)C[C@@H]1C[NH+](C)C to decrease its QED value.,CC(C)C[C@@H](C[NH3+])C(=O)N1C[C@H](O)C[C@@H]1C[NH+](C)C,0.5235359889142546
23419,Please modify the molecule O=C(c1ccon1)N1CCC(c2ccc(F)cc2)CC1 to increase its QED value.,O=C(c1ccon1)N1CCC(c2ccc(F)cc2)CC1,0.8456051772058776
109993,Please modify the molecule N#Cc1ccc(O)cc1C(F)(F)F to decrease its QED value.,N#Cc1ccc(O)cc1C(F)(F)F,0.6765813957326039
130577,Modify the molecule CS(=O)(=O)N[C@H]1CCC[C@H]1C[NH2+]C1CC[NH+](C2CCCCC2)CC1 to decrease its QED value.,CS(=O)(=O)N[C@H]1CCC[C@H]1C[NH2+]C1CC[NH+](C2CCCCC2)CC1,0.6067262315658613
135975,Please modify the molecule CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](O)CO2 to increase its QED value.,CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](O)CO2,0.7148204236668687
32209,Optimize the molecule CC(C)CC1(CNC(=O)NCc2ccc([S@@](C)=O)cc2)CCCC1 to have a lower QED value.,CC(C)CC1(CNC(=O)NCc2ccc([S@@](C)=O)cc2)CCCC1,0.785021998845804
215713,Modify the molecule O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] to have a lower QED value.,O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-],0.23674205269079365
79663,Modify the molecule COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-n2cccn2)cc1 to have a higher QED value.,COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-n2cccn2)cc1,0.5692095099640402
127891,Please optimize the molecule Cc1nc(-c2ccccc2Br)cc([C@H]2C[NH+]3CC[C@@H]2C[C@@H]3CNC(=O)c2ccco2)n1 to have a higher QED value.,Cc1nc(-c2ccccc2Br)cc([C@H]2C[NH+]3CC[C@@H]2C[C@@H]3CNC(=O)c2ccco2)n1,0.5868689793474208
242381,Optimize the molecule CCOc1ccc(CNC(=O)[C@H]2CCCN([C@H]3[NH+]=c4ccccc4=[NH+]C3=O)C2)cc1OC to have a higher QED value.,CCOc1ccc(CNC(=O)[C@H]2CCCN([C@H]3[NH+]=c4ccccc4=[NH+]C3=O)C2)cc1OC,0.4404239697837314
184429,Modify the molecule COC(=O)c1cccc(C(=O)Nc2ccccc2C(C)C)c1 to decrease its QED value.,COC(=O)c1cccc(C(=O)Nc2ccccc2C(C)C)c1,0.8720771922466123
198750,Please optimize the molecule CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1 to have a lower QED value.,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1,0.7682791753019051
86520,Modify the molecule O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1cccc(F)c1 to have a higher QED value.,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1cccc(F)c1,0.532365303459873
87412,Optimize the molecule N#Cc1c(Cl)nsc1NCCS(=O)(=O)NC[C@H]1CCCCO1 to have a higher QED value.,N#Cc1c(Cl)nsc1NCCS(=O)(=O)NC[C@H]1CCCCO1,0.7605399294868755
234320,Please modify the molecule C[C@H]1CN(c2ccc(C(=O)NCC3(c4ccncc4)CC3)cn2)C[C@@H](C)O1 to increase its QED value.,C[C@H]1CN(c2ccc(C(=O)NCC3(c4ccncc4)CC3)cn2)C[C@@H](C)O1,0.8808363482254882
227331,Please optimize the molecule CCc1n[n-]c([S@@](=O)[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)n1 to have a lower QED value.,CCc1n[n-]c([S@@](=O)[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)n1,0.8840269000852945
237825,Modify the molecule CCNc1cc[nH+]c(CSC(C)(C)C)c1 to increase its QED value.,CCNc1cc[nH+]c(CSC(C)(C)C)c1,0.8523566551788369
131349,Modify the molecule CC(=O)Nc1cc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)ccc1F to increase its QED value.,CC(=O)Nc1cc(C(=O)N2CCO[C@@H]3CCCC[C@@H]32)ccc1F,0.9109426256194343
11340,Modify the molecule COc1ccc([C@@H](C)N[C@H]2CCN(CC(F)(F)F)C2=O)c(OC)c1 to decrease its QED value.,COc1ccc([C@@H](C)N[C@H]2CCN(CC(F)(F)F)C2=O)c(OC)c1,0.8599909562482502
147942,Modify the molecule C[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc(F)cc1Cl to increase its QED value.,C[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc(F)cc1Cl,0.3094995422328275
166546,Please optimize the molecule CCc1ncc2c(n1)CN(C(=O)c1cc(C3CC3)nc3ccccc13)C2 to have a lower QED value.,CCc1ncc2c(n1)CN(C(=O)c1cc(C3CC3)nc3ccccc13)C2,0.7280101484159932
4262,Please optimize the molecule Cc1nnc(-c2ccccc2/C=C/c2ccccc2)o1 to have a lower QED value.,Cc1nnc(-c2ccccc2/C=C/c2ccccc2)o1,0.6633958173755888
115828,Modify the molecule O=C([O-])CCC(=O)Nc1ncc([N+](=O)[O-])s1 to have a lower QED value.,O=C([O-])CCC(=O)Nc1ncc([N+](=O)[O-])s1,0.5503319924379706
969,Modify the molecule CC(=O)Nc1ccc(CN2CC[NH+](C3CCCC3)[C@H](CCO)C2)cc1 to have a higher QED value.,CC(=O)Nc1ccc(CN2CC[NH+](C3CCCC3)[C@H](CCO)C2)cc1,0.7213715877986459
147212,Please optimize the molecule CC(C)C[C@@H](CNS(=O)(=O)c1ccn(C)c1)C(=O)[O-] to have a higher QED value.,CC(C)C[C@@H](CNS(=O)(=O)c1ccn(C)c1)C(=O)[O-],0.7461138547395465
242719,Optimize the molecule CC1=NC(C)=C(C(=O)N2CCCC2)[C@@H]1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 to have a lower QED value.,CC1=NC(C)=C(C(=O)N2CCCC2)[C@@H]1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1,0.7061317329943275
105803,Please modify the molecule O=C(Cc1cccc(F)c1)NCCNC(=O)NC[C@@H]1CCC[C@@H]1O to decrease its QED value.,O=C(Cc1cccc(F)c1)NCCNC(=O)NC[C@@H]1CCC[C@@H]1O,0.5583954057197799
36846,Modify the molecule Cc1nsc(N[C@H](C)c2cccs2)c1C(=O)[O-] to increase its QED value.,Cc1nsc(N[C@H](C)c2cccs2)c1C(=O)[O-],0.9204348131152866
110463,Modify the molecule COc1cccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)c1OC(C)C to decrease its QED value.,COc1cccc([C@H]2Nc3ccccc3C(=O)N2C2CC2)c1OC(C)C,0.8756404929555198
29646,Modify the molecule C#CCOc1cccc(NC(=O)c2ccccc2Oc2cccnc2)c1 to increase its QED value.,C#CCOc1cccc(NC(=O)c2ccccc2Oc2cccnc2)c1,0.6829149498073956
227818,Please modify the molecule C[C@H]1CCc2sc(C(=O)N[C@@H](C)C(N)=O)cc2C1 to decrease its QED value.,C[C@H]1CCc2sc(C(=O)N[C@@H](C)C(N)=O)cc2C1,0.8694069670790011
205864,Modify the molecule O=C(CN1CCN(c2cccc[nH+]2)CC1)N1CCO[C@H]2CCCC[C@H]21 to have a higher QED value.,O=C(CN1CCN(c2cccc[nH+]2)CC1)N1CCO[C@H]2CCCC[C@H]21,0.8128703643561894
178399,Modify the molecule O=C(Nc1cccnc1N1CCCC1)[C@@H]1CCCN(C(=O)C2CC2)C1 to have a lower QED value.,O=C(Nc1cccnc1N1CCCC1)[C@@H]1CCCN(C(=O)C2CC2)C1,0.9115168580185621
78459,Please optimize the molecule Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C)CC2=O)cc1Cl to have a lower QED value.,Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C)CC2=O)cc1Cl,0.9177744099000575
240623,Modify the molecule Cc1nn(C)c2ncc(NC(=O)NCCCn3cc[nH+]c3)cc12 to have a lower QED value.,Cc1nn(C)c2ncc(NC(=O)NCCCn3cc[nH+]c3)cc12,0.6910141487992947
191085,Please modify the molecule C[C@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 to increase its QED value.,C[C@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1,0.7122891863439571
2147,Modify the molecule O=C(NCCCO)NCc1cccc(Oc2ccccc2)c1 to increase its QED value.,O=C(NCCCO)NCc1cccc(Oc2ccccc2)c1,0.6884708114090324
177486,Please optimize the molecule CCOc1ccc2c(=O)cc(-c3ccccc3C(=O)[O-])oc2c1OCC to have a higher QED value.,CCOc1ccc2c(=O)cc(-c3ccccc3C(=O)[O-])oc2c1OCC,0.6767223859318968
175499,Please modify the molecule O=C(NC1=N[C@H]2CCCC[C@@H]2S1)c1cccc(NC(=O)C2CC2)c1 to increase its QED value.,O=C(NC1=N[C@H]2CCCC[C@@H]2S1)c1cccc(NC(=O)C2CC2)c1,0.8853824839436047
44898,Modify the molecule CCOC(=O)c1cccc(NC(=O)Cc2ccccc2F)c1 to have a higher QED value.,CCOC(=O)c1cccc(NC(=O)Cc2ccccc2F)c1,0.8629431422331711
79606,Modify the molecule C[NH+]1CCC[C@H](CNc2cc[nH+]c3ccsc23)C1 to increase its QED value.,C[NH+]1CCC[C@H](CNc2cc[nH+]c3ccsc23)C1,0.8519229420858788
137277,Please modify the molecule Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1C to increase its QED value.,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1C,0.8891760327081837
65380,Modify the molecule FC(F)c1nnc2ccc(Nc3ccc(NCC4CCCC4)cc3)nn12 to increase its QED value.,FC(F)c1nnc2ccc(Nc3ccc(NCC4CCCC4)cc3)nn12,0.6832381239277893
139162,Modify the molecule CN1C(=O)C(=O)N(CN2CCc3sccc3[C@H]2c2ccccc2)C1=O to decrease its QED value.,CN1C(=O)C(=O)N(CN2CCc3sccc3[C@H]2c2ccccc2)C1=O,0.6246943815476206
142784,Modify the molecule CC1(C)C([NH3+])C(C)(C)C1NS(=O)(=O)c1cccc(Cl)c1 to have a higher QED value.,CC1(C)C([NH3+])C(C)(C)C1NS(=O)(=O)c1cccc(Cl)c1,0.889529152285575
155614,Optimize the molecule COc1cccc(CC(=O)N2[C@H]3CC[C@@H]2CC(O)(c2ccco2)C3)c1 to have a lower QED value.,COc1cccc(CC(=O)N2[C@H]3CC[C@@H]2CC(O)(c2ccco2)C3)c1,0.9287492509349655
34201,Please optimize the molecule C[NH2+][C@H]1c2cc(OC)ccc2C[C@@H]1n1cc(C)cn1 to have a lower QED value.,C[NH2+][C@H]1c2cc(OC)ccc2C[C@@H]1n1cc(C)cn1,0.8996766521113876
197013,Optimize the molecule CC[C@H]1CC[C@@](C#N)([C@](C)(O)c2ccc(Cl)cc2)C1 to have a higher QED value.,CC[C@H]1CC[C@@](C#N)([C@](C)(O)c2ccc(Cl)cc2)C1,0.8966601755975715
166226,Please optimize the molecule C#CCNCC(=O)N[C@H](C)Cc1ccccc1Cl to have a lower QED value.,C#CCNCC(=O)N[C@H](C)Cc1ccccc1Cl,0.6054992406801631
227012,Please optimize the molecule CC[C@@H](C)CN(CC)C(=O)Nc1c(Br)cccc1C(=O)[O-] to have a lower QED value.,CC[C@@H](C)CN(CC)C(=O)Nc1c(Br)cccc1C(=O)[O-],0.8518966793642695
123469,Please modify the molecule Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(C)o3)CC2)no1 to increase its QED value.,Cc1cc(CN2CCN(C(=O)/C=C/c3ccc(C)o3)CC2)no1,0.8097975365569928
147970,Modify the molecule C[C@@H]1CC(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)C[C@@H](C)O1 to have a higher QED value.,C[C@@H]1CC(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)C[C@@H](C)O1,0.9336847368447586
171029,Modify the molecule C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1 to increase its QED value.,C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1,0.7487886373255239
83075,Modify the molecule CCc1ccsc1C(=O)c1ccc2c(c1)C(=O)NCC2 to have a lower QED value.,CCc1ccsc1C(=O)c1ccc2c(c1)C(=O)NCC2,0.8814548700118745
84233,Optimize the molecule [NH3+]CC1([C@H](O)c2cc(Br)c3c(c2)OCCO3)CCC1 to have a higher QED value.,[NH3+]CC1([C@H](O)c2cc(Br)c3c(c2)OCCO3)CCC1,0.8864413648272902
169733,Please modify the molecule C[C@H](OC(=O)[C@H]1C[C@H]1C)c1ccc(Cl)s1 to decrease its QED value.,C[C@H](OC(=O)[C@H]1C[C@H]1C)c1ccc(Cl)s1,0.7588625975472173
94334,Please modify the molecule CCOC(OCC)C(=O)c1cc(C)cnc1N to increase its QED value.,CCOC(OCC)C(=O)c1cc(C)cnc1N,0.6009191406985501
228240,Optimize the molecule C[C@@H](Cc1cccs1)NC(=O)NC1CC[NH+](C2CC2)CC1 to have a higher QED value.,C[C@@H](Cc1cccs1)NC(=O)NC1CC[NH+](C2CC2)CC1,0.7516187773572265
12407,Optimize the molecule Cc1ccsc1CN(C)C(=O)c1ccc([S@@](=O)C(C)C)cc1 to have a lower QED value.,Cc1ccsc1CN(C)C(=O)c1ccc([S@@](=O)C(C)C)cc1,0.8322359278541089
176147,Modify the molecule Cc1cccc([C@H]2CCCN2C(=O)NCCc2ncnn2C)c1C to decrease its QED value.,Cc1cccc([C@H]2CCCN2C(=O)NCCc2ncnn2C)c1C,0.9383780835436082
241176,Modify the molecule O=C([O-])c1ccnc(Sc2ccc3nnnn3n2)c1 to have a higher QED value.,O=C([O-])c1ccnc(Sc2ccc3nnnn3n2)c1,0.6236614843363986
15995,Please modify the molecule COc1ccc(C(=O)C2=C([O-])C(=O)N(C)[C@H]2c2ccc(Cl)cc2Cl)cc1OC to decrease its QED value.,COc1ccc(C(=O)C2=C([O-])C(=O)N(C)[C@H]2c2ccc(Cl)cc2Cl)cc1OC,0.6940365537234374
108630,Please modify the molecule CCNC(=O)N1CCc2ccc(NC(=O)C(=O)N3C[C@@H](C)C[C@@H](C)C3)cc21 to increase its QED value.,CCNC(=O)N1CCc2ccc(NC(=O)C(=O)N3C[C@@H](C)C[C@@H](C)C3)cc21,0.7812570729245559
143599,Please optimize the molecule O=C(CCn1c(=O)oc2ccccc21)NCc1nc(-c2cccs2)no1 to have a lower QED value.,O=C(CCn1c(=O)oc2ccccc21)NCc1nc(-c2cccs2)no1,0.5589886010266455
60879,Please optimize the molecule CCOC(=O)c1ccc(CNc2cc(Br)ccc2OC)o1 to have a higher QED value.,CCOC(=O)c1ccc(CNc2cc(Br)ccc2OC)o1,0.7990510417884636
152245,Please modify the molecule C[C@H]1CCC[C@@H](N2C(=O)[C@H]3CCCN3C(=O)[C@H]2C)[C@@H]1C to increase its QED value.,C[C@H]1CCC[C@@H](N2C(=O)[C@H]3CCCN3C(=O)[C@H]2C)[C@@H]1C,0.7361685995946262
174767,Please optimize the molecule Cc1ccc(C)c([C@H](O)[C@@H]2CCOC3(CCSCC3)C2)c1 to have a higher QED value.,Cc1ccc(C)c([C@H](O)[C@@H]2CCOC3(CCSCC3)C2)c1,0.8943224417039343
72283,Please optimize the molecule O=C(CSc1ccc(C(F)(F)F)cn1)NC[C@H]1COc2ccccc2O1 to have a lower QED value.,O=C(CSc1ccc(C(F)(F)F)cn1)NC[C@H]1COc2ccccc2O1,0.8029079507382724
209422,Modify the molecule COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CNC(=O)C1CCOCC1)CC2 to decrease its QED value.,COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CNC(=O)C1CCOCC1)CC2,0.7415115586921528
66617,Modify the molecule Cc1cccnc1NC(=O)Cc1csc(Cc2ccc(F)cc2)n1 to have a higher QED value.,Cc1cccnc1NC(=O)Cc1csc(Cc2ccc(F)cc2)n1,0.7686883502975419
171920,Modify the molecule CCOc1cc2c(cc1/C=C1\C(=O)N(C)c3ccccc31)O[C@@H](C)C2 to increase its QED value.,CCOc1cc2c(cc1/C=C1\C(=O)N(C)c3ccccc31)O[C@@H](C)C2,0.7980223412543258
10897,Please modify the molecule COCCCNC(=O)N(C)Cc1ccc(OC)c(O)c1 to increase its QED value.,COCCCNC(=O)N(C)Cc1ccc(OC)c(O)c1,0.7448590048922721
221640,Modify the molecule Cn1cc(S(=O)(=O)N2CC[C@H](c3cccc(F)c3)C2)cn1 to have a lower QED value.,Cn1cc(S(=O)(=O)N2CC[C@H](c3cccc(F)c3)C2)cn1,0.8675717536511844
162587,Please optimize the molecule COc1cccc(NC(=O)CN(C)C(=O)c2ccc3nccn3c2)c1 to have a lower QED value.,COc1cccc(NC(=O)CN(C)C(=O)c2ccc3nccn3c2)c1,0.7724562747432173
62704,Please modify the molecule O=C(COc1ccc2ccc(=O)oc2c1)N[C@@H]1COc2ccccc2C1 to increase its QED value.,O=C(COc1ccc2ccc(=O)oc2c1)N[C@@H]1COc2ccccc2C1,0.7299444825985522
212544,Optimize the molecule COc1ccc(N[C@H](C)CC(C)C)c([N+](=O)[O-])c1 to have a lower QED value.,COc1ccc(N[C@H](C)CC(C)C)c([N+](=O)[O-])c1,0.6217657939198846
152874,Modify the molecule CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nccn2-c2cc(C)cc(C)c2)CC1 to decrease its QED value.,CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nccn2-c2cc(C)cc(C)c2)CC1,0.5307733135904857
90025,Optimize the molecule CCCc1c(Cl)ncnc1S[C@H](C)CCO to have a lower QED value.,CCCc1c(Cl)ncnc1S[C@H](C)CCO,0.6310616205379895
23851,Optimize the molecule C[C@H](NC(=O)NC[C@@H](C)Nc1ccccc1)c1ccc(-n2cccn2)cc1 to have a higher QED value.,C[C@H](NC(=O)NC[C@@H](C)Nc1ccccc1)c1ccc(-n2cccn2)cc1,0.5988720909028347
231091,Modify the molecule O=C(NC[C@@H](O)CN1CCOCC1)Nc1cccnc1Br to have a higher QED value.,O=C(NC[C@@H](O)CN1CCOCC1)Nc1cccnc1Br,0.672751916672888
88856,Optimize the molecule Cc1c(C(=O)N[C@@H](CO)c2ccco2)cnn1Cc1ccccc1 to have a higher QED value.,Cc1c(C(=O)N[C@@H](CO)c2ccco2)cnn1Cc1ccccc1,0.72857203147632
227912,Please modify the molecule CCOc1ccc(CN(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 to increase its QED value.,CCOc1ccc(CN(C)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,0.6472373503775699
35965,Please modify the molecule COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3 to decrease its QED value.,COc1ccc2c(c1OC)C(=O)O[C@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,0.7552624658661525
64402,Please modify the molecule COc1ccc(S(=O)(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 to decrease its QED value.,COc1ccc(S(=O)(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1,0.5949174514381196
210518,Modify the molecule CNC(=O)[C@@H]1CN(CCc2c[nH]c3ccccc23)CCN1C(=O)c1cccc(C(F)(F)F)c1 to have a higher QED value.,CNC(=O)[C@@H]1CN(CCc2c[nH]c3ccccc23)CCN1C(=O)c1cccc(C(F)(F)F)c1,0.6166802259450601
57425,Modify the molecule O=C(Cn1ccc(C(=O)[O-])n1)NC1=NCCS1 to have a lower QED value.,O=C(Cn1ccc(C(=O)[O-])n1)NC1=NCCS1,0.703844059230338
233651,Modify the molecule Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc(Br)c1 to decrease its QED value.,Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc(Br)c1,0.5436242809150105
145699,Modify the molecule Cc1ccc(NCc2noc(C3CC3)n2)cc1C(=O)N(C)C to have a lower QED value.,Cc1ccc(NCc2noc(C3CC3)n2)cc1C(=O)N(C)C,0.9185771750724115
176113,Modify the molecule COc1ccc(C2=COC3(CCN(C(=O)c4cccs4)CC3)C2)cc1 to decrease its QED value.,COc1ccc(C2=COC3(CCN(C(=O)c4cccs4)CC3)C2)cc1,0.8284772596511448
69831,Please optimize the molecule Cn1cnnc1CCNC(=O)c1cc2c(F)cccc2[nH]1 to have a lower QED value.,Cn1cnnc1CCNC(=O)c1cc2c(F)cccc2[nH]1,0.7614723990774223
189863,Please modify the molecule C[C@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1 to increase its QED value.,C[C@H](NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccc(F)cc1,0.8109304909860724
186883,Optimize the molecule C[C@@H](C#N)CNC(=O)C(=O)Nc1cc(F)ccc1Br to have a higher QED value.,C[C@@H](C#N)CNC(=O)C(=O)Nc1cc(F)ccc1Br,0.8303558421454778
203246,Please modify the molecule Cc1ccccc1-c1cc2c(N3CCC(O)CC3)nccn2n1 to decrease its QED value.,Cc1ccccc1-c1cc2c(N3CCC(O)CC3)nccn2n1,0.7906112253811095
237146,Optimize the molecule C[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)NC3=O)C[C@H](c2ccccc2)O1 to have a lower QED value.,C[C@H]1CN(C(=O)c2ccc3c(c2)C(=O)NC3=O)C[C@H](c2ccccc2)O1,0.842524726104466
23978,Modify the molecule C[C@H]1CN(c2ccc(CNC(=O)CCOc3ccccc3)c[nH+]2)CCO1 to increase its QED value.,C[C@H]1CN(c2ccc(CNC(=O)CCOc3ccccc3)c[nH+]2)CCO1,0.8217680153258696
233373,Please optimize the molecule CSc1nccc(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1 to have a higher QED value.,CSc1nccc(N2CCC3(CCC(=O)N(Cc4ccncc4)C3)CC2)n1,0.5974273179090976
72287,Modify the molecule O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)NCc1cccnc1 to increase its QED value.,O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)NCc1cccnc1,0.7743664537639333
213899,Optimize the molecule c1cc2c(-c3cnn(-c4nnn[n-]4)c3)cc(NC3CCCC3)nc2[nH]1 to have a higher QED value.,c1cc2c(-c3cnn(-c4nnn[n-]4)c3)cc(NC3CCCC3)nc2[nH]1,0.5861127007016376
74879,Optimize the molecule CC(C)Cc1cc(C(=O)N2CCC[C@H](c3ncncc3-c3ccncc3)C2)no1 to have a higher QED value.,CC(C)Cc1cc(C(=O)N2CCC[C@H](c3ncncc3-c3ccncc3)C2)no1,0.6585246982685825
162440,Modify the molecule CCOC(=O)c1cnc2ccc(-c3ccccc3)nn2c1=O to decrease its QED value.,CCOC(=O)c1cnc2ccc(-c3ccccc3)nn2c1=O,0.6902741248874489
176961,Modify the molecule O[C@@H](Cn1ccc2ccccc21)C[NH+]1CCCC1 to have a lower QED value.,O[C@@H](Cn1ccc2ccccc21)C[NH+]1CCCC1,0.8149337886240582
206729,Modify the molecule COc1cccc(CN(Cc2cc(=O)n3ccsc3[nH+]2)C[C@H]2CCCO2)c1 to increase its QED value.,COc1cccc(CN(Cc2cc(=O)n3ccsc3[nH+]2)C[C@H]2CCCO2)c1,0.6255599810003855
154098,Modify the molecule CCN1CC(=O)Nc2cc(C(=O)N3CCC[C@H]3c3cccc(F)c3)ccc21 to decrease its QED value.,CCN1CC(=O)Nc2cc(C(=O)N3CCC[C@H]3c3cccc(F)c3)ccc21,0.9021617476920034
20444,Modify the molecule COCCNC(=O)[C@@H](C)S(=O)(=O)c1ccccn1 to decrease its QED value.,COCCNC(=O)[C@@H](C)S(=O)(=O)c1ccccn1,0.7370921461923337
143425,Modify the molecule O=C1C[C@]2(CCN(C(=O)c3ccccc3OC(F)(F)C(F)F)C2)C(=O)N1 to have a lower QED value.,O=C1C[C@]2(CCN(C(=O)c3ccccc3OC(F)(F)C(F)F)C2)C(=O)N1,0.6442946633957659
201672,Optimize the molecule COC(=O)c1ccc(S(=O)(=O)NC[C@H](C)[NH+]2CCCC[C@H]2C)cc1 to have a lower QED value.,COC(=O)c1ccc(S(=O)(=O)NC[C@H](C)[NH+]2CCCC[C@H]2C)cc1,0.7327889761884595
104978,Please modify the molecule CC[C@@H]1CCc2c(sc(=O)n2CN2CC[NH+](C)C[C@@H]2c2ccccc2)C1 to decrease its QED value.,CC[C@@H]1CCc2c(sc(=O)n2CN2CC[NH+](C)C[C@@H]2c2ccccc2)C1,0.8890829716040575
105494,Modify the molecule C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)CCc1ccc(C#N)cc1 to have a higher QED value.,C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)CCc1ccc(C#N)cc1,0.7981256724440313
228503,Please modify the molecule C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1 to decrease its QED value.,C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1,0.47156171982607825
90445,Please optimize the molecule O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C\c1ccc(Cl)cc1 to have a higher QED value.,O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C\c1ccc(Cl)cc1,0.6169244244551424
30232,Modify the molecule C[C@@H]([NH2+]C[C@]1(C)CCCO1)C(=O)NC1CC1 to increase its QED value.,C[C@@H]([NH2+]C[C@]1(C)CCCO1)C(=O)NC1CC1,0.682424528178348
40420,Please modify the molecule O=C(c1ccn(-c2ccccc2)n1)N1CCc2ccc(O)cc2C1 to decrease its QED value.,O=C(c1ccn(-c2ccccc2)n1)N1CCc2ccc(O)cc2C1,0.7899931261158315
74511,Modify the molecule CCC1(CNC(=O)C(=O)Nc2ccc(-c3nc(C)cs3)cc2)CCC1 to have a higher QED value.,CCC1(CNC(=O)C(=O)Nc2ccc(-c3nc(C)cs3)cc2)CCC1,0.800659049153377
160519,Please optimize the molecule COc1ccccc1N1CCN(C(=O)COCC(=O)[O-])CC1 to have a lower QED value.,COc1ccccc1N1CCN(C(=O)COCC(=O)[O-])CC1,0.6780078132942446
158525,Modify the molecule C[NH+]1CCC([NH2+]CC(c2ccccc2)c2ccccc2)CC1 to increase its QED value.,C[NH+]1CCC([NH2+]CC(c2ccccc2)c2ccccc2)CC1,0.8232567187854712
100244,Modify the molecule CCCCC[C@@]1(Br)C(=O)c2ccccc2N=C1O to have a higher QED value.,CCCCC[C@@]1(Br)C(=O)c2ccccc2N=C1O,0.6695675355132085
148533,Modify the molecule O=C(Cc1ccon1)N1CC[C@H](OCCCc2ccccc2)C1 to decrease its QED value.,O=C(Cc1ccon1)N1CC[C@H](OCCCc2ccccc2)C1,0.736779426527957
3678,Optimize the molecule COc1ccc(CCC(=O)NCC2(O)CCSCC2)cc1F to have a higher QED value.,COc1ccc(CCC(=O)NCC2(O)CCSCC2)cc1F,0.8403946287534094
222426,Optimize the molecule Cc1ncsc1C(=O)NNC(=O)NC[C@H]1CCC(C)(C)c2ccccc21 to have a lower QED value.,Cc1ncsc1C(=O)NNC(=O)NC[C@H]1CCC(C)(C)c2ccccc21,0.7233855157534801
46634,Please optimize the molecule CC(C)NC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccccc2)cc1 to have a higher QED value.,CC(C)NC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccccc2)cc1,0.6160825533496126
167938,Modify the molecule CCC(=O)N[C@@H]1CCC[NH+](Cc2cc(OC)c(OC)cc2SC)C1 to have a higher QED value.,CCC(=O)N[C@@H]1CCC[NH+](Cc2cc(OC)c(OC)cc2SC)C1,0.7296813010751425
109041,Please modify the molecule Nn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1Br to decrease its QED value.,Nn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1Br,0.25613672069808735
205412,Optimize the molecule Cc1oc2c(CN3CC[NH+](C)CC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1 to have a higher QED value.,Cc1oc2c(CN3CC[NH+](C)CC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1,0.7099771600820798
238339,Please modify the molecule C[C@H](CCc1cccc(F)c1)C(=O)Nc1cccn(C)c1=O to decrease its QED value.,C[C@H](CCc1cccc(F)c1)C(=O)Nc1cccn(C)c1=O,0.9230194426650106
82392,Modify the molecule CC(C)[C@H](C(=O)N1CC[C@H](C)[C@@H](O)C1)N1CCCC1=O to increase its QED value.,CC(C)[C@H](C(=O)N1CC[C@H](C)[C@@H](O)C1)N1CCCC1=O,0.8350516041715269
41005,Modify the molecule COc1ccccc1NC(=O)[C@@H]1CCCN(c2cnc3ccccc3n2)C1 to have a higher QED value.,COc1ccccc1NC(=O)[C@@H]1CCCN(c2cnc3ccccc3n2)C1,0.7694198879468761
216692,Please modify the molecule Cc1ccc(C)c(NC(=O)[C@@H](C)[NH+]2CCC(C(=O)N(C)C)CC2)c1 to decrease its QED value.,Cc1ccc(C)c(NC(=O)[C@@H](C)[NH+]2CCC(C(=O)N(C)C)CC2)c1,0.8647102133490474
218619,Modify the molecule NC(=O)c1ccc(NC(=O)c2cccnc2OCC(F)F)cc1 to have a lower QED value.,NC(=O)c1ccc(NC(=O)c2cccnc2OCC(F)F)cc1,0.8514007667604911
81216,Please modify the molecule CC/[NH+]=C(\NCc1ccc(O)c(F)c1)NCc1ccnn1C to increase its QED value.,CC/[NH+]=C(\NCc1ccc(O)c(F)c1)NCc1ccnn1C,0.44787550159997713
144455,Optimize the molecule O=C1CC[C@H](COC(=O)[C@H]2CCCc3ccccc32)N1 to have a higher QED value.,O=C1CC[C@H](COC(=O)[C@H]2CCCc3ccccc32)N1,0.8561238366034881
165904,Please optimize the molecule Cc1ccc(NC(=S)NNC(=O)c2ccc(-n3ccnn3)cc2)c(C)c1 to have a lower QED value.,Cc1ccc(NC(=S)NNC(=O)c2ccc(-n3ccnn3)cc2)c(C)c1,0.48796422906348896
119873,Optimize the molecule CCc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1 to have a higher QED value.,CCc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(C)(=O)=O)cc1,0.8524270663054061
934,Please modify the molecule CC(C)C(=O)Nc1cccc(NC(=O)C(=O)NCC[C@H]2C[C@H]3CC[C@@H]2C3)c1 to decrease its QED value.,CC(C)C(=O)Nc1cccc(NC(=O)C(=O)NCC[C@H]2C[C@H]3CC[C@@H]2C3)c1,0.6713853282058602
2100,Please modify the molecule Cc1occc1C(=O)NC1CCN(C(=O)C(=O)Nc2ccc(F)cc2F)CC1 to decrease its QED value.,Cc1occc1C(=O)NC1CCN(C(=O)C(=O)Nc2ccc(F)cc2F)CC1,0.7852671352231476
36040,Please optimize the molecule COc1ncccc1CNC(=O)N(C)[C@@H]1CCN(c2ccccc2)C1=O to have a higher QED value.,COc1ncccc1CNC(=O)N(C)[C@@H]1CCN(c2ccccc2)C1=O,0.8915801289161054
107152,Modify the molecule C[C@@H](CC(=O)NNC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(C(F)(F)F)cc1 to have a lower QED value.,C[C@@H](CC(=O)NNC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(C(F)(F)F)cc1,0.7163232349628306
158340,Please optimize the molecule COc1ccc(O)c([C@@H](C)NC(=O)C2(C#N)CCC2)c1 to have a lower QED value.,COc1ccc(O)c([C@@H](C)NC(=O)C2(C#N)CCC2)c1,0.8819739681465156
126983,Optimize the molecule O=S(=O)(NCc1ccccc1)NCC1(CO)CCOCC1 to have a lower QED value.,O=S(=O)(NCc1ccccc1)NCC1(CO)CCOCC1,0.6796807152268158
194070,Please optimize the molecule CO[C@H]1CCCC[C@@H]1NC(=O)NNC(=O)c1ccccc1Cl to have a higher QED value.,CO[C@H]1CCCC[C@@H]1NC(=O)NNC(=O)c1ccccc1Cl,0.7456380388758728
243993,Modify the molecule COc1ccc2c(ccn2CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1 to increase its QED value.,COc1ccc2c(ccn2CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1,0.5043130078296433
214430,Please optimize the molecule Nc1ccc2c(c1)CN(C(=O)C[C@@H]1C[C@H]3CC[C@@H]1C3)CC2 to have a lower QED value.,Nc1ccc2c(c1)CN(C(=O)C[C@@H]1C[C@H]3CC[C@@H]1C3)CC2,0.8486694990576512
58738,Modify the molecule C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@@]132 to have a higher QED value.,C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@@]132,0.5207425114525145
44303,Please modify the molecule C=COCC[NH2+]CCc1ccccn1 to increase its QED value.,C=COCC[NH2+]CCc1ccccn1,0.5010069083283061
142770,Please optimize the molecule CC(C)CCNC(=O)[C@H](C)[S@@](=O)Cc1ccccc1F to have a higher QED value.,CC(C)CCNC(=O)[C@H](C)[S@@](=O)Cc1ccccc1F,0.8410351288901144
197438,Please modify the molecule CCN(CC(F)(F)F)[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1 to increase its QED value.,CCN(CC(F)(F)F)[C@@H]1CCC[C@]([NH3+])(C(=O)[O-])C1,0.7500059339183862
40867,Modify the molecule O=C(CCSc1ccccc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 to have a lower QED value.,O=C(CCSc1ccccc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1,0.5494081565785823
130365,Modify the molecule O=C(NCCC(=O)N1CCN(C[C@H]2CCCO2)CC1)c1ccc(Br)cc1 to increase its QED value.,O=C(NCCC(=O)N1CCN(C[C@H]2CCCO2)CC1)c1ccc(Br)cc1,0.7580666154597023
86678,Modify the molecule COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)Cc3cc(C)ccc3C)nc12 to increase its QED value.,COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)Cc3cc(C)ccc3C)nc12,0.39430905027357105
216624,Optimize the molecule Cc1cscc1[C@H]([NH3+])CCC(F)(F)F to have a lower QED value.,Cc1cscc1[C@H]([NH3+])CCC(F)(F)F,0.8171908715819962
232506,Modify the molecule [NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12 to increase its QED value.,[NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12,0.4612591651088388
127280,Please modify the molecule CC[C@@H]1CCC[C@@H](N2CCC(=O)N3CCC[C@@H]3C2=O)C1 to decrease its QED value.,CC[C@@H]1CCC[C@@H](N2CCC(=O)N3CCC[C@@H]3C2=O)C1,0.7765435910507535
64026,Optimize the molecule O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(O)=N2)c1c(F)cccc1F to have a higher QED value.,O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(O)=N2)c1c(F)cccc1F,0.8486433675846933
170225,Optimize the molecule C[C@H]1CCc2c(sc(NC(=O)c3cccc(CC#N)c3)c2C#N)C1 to have a higher QED value.,C[C@H]1CCc2c(sc(NC(=O)c3cccc(CC#N)c3)c2C#N)C1,0.9184940766573543
11533,Optimize the molecule c1cc(C[NH2+][C@@H](c2cccs2)C2CCCC2)cc(Cn2ccnc2)c1 to have a lower QED value.,c1cc(C[NH2+][C@@H](c2cccs2)C2CCCC2)cc(Cn2ccnc2)c1,0.6854184412129058
41755,Please modify the molecule Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1cccc(OC[C@H]2CCCO2)c1 to decrease its QED value.,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1cccc(OC[C@H]2CCCO2)c1,0.5107387393688778
134038,Optimize the molecule CC(C)Oc1ccc([C@H](C)NC(=O)N2CCCN(c3nccs3)CC2)cc1 to have a higher QED value.,CC(C)Oc1ccc([C@H](C)NC(=O)N2CCCN(c3nccs3)CC2)cc1,0.8435993804263775
174841,Modify the molecule CCc1ccc2oc(C(=O)NC[C@@H](c3ccccc3Cl)[NH+](C)C)cc(=O)c2c1 to have a higher QED value.,CCc1ccc2oc(C(=O)NC[C@@H](c3ccccc3Cl)[NH+](C)C)cc(=O)c2c1,0.6693720777624544
42501,Please modify the molecule O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1ccc(Cl)cc1 to decrease its QED value.,O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1ccc(Cl)cc1,0.5874990334101253
118007,Modify the molecule COc1ccc([C@H](C[NH3+])S(=O)(=O)c2ccc(C)cc2)cc1 to have a lower QED value.,COc1ccc([C@H](C[NH3+])S(=O)(=O)c2ccc(C)cc2)cc1,0.9147270711441561
111609,Modify the molecule COc1cccc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=O)c1 to decrease its QED value.,COc1cccc(C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=O)c1,0.4638710922781
16695,Please modify the molecule C[C@H]1SCCC[C@]1(C[NH3+])N1CC[C@H]([NH+]2CCCC2)C1 to increase its QED value.,C[C@H]1SCCC[C@]1(C[NH3+])N1CC[C@H]([NH+]2CCCC2)C1,0.7425020071275592
51787,Please modify the molecule C[C@@H]1CN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C[C@@H](C)O1 to decrease its QED value.,C[C@@H]1CN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)C[C@@H](C)O1,0.8518172303301959
171067,Please modify the molecule Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)c1cccc(OCc2ccccn2)c1 to increase its QED value.,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](C)c1cccc(OCc2ccccn2)c1,0.4552573030213369
50529,Modify the molecule CCS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc1 to have a higher QED value.,CCS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc1,0.7382366986438431
34290,Modify the molecule O=C1OC(/C=C/c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccc(F)cc1 to decrease its QED value.,O=C1OC(/C=C/c2cccc([N+](=O)[O-])c2)=N/C1=C\c1ccc(F)cc1,0.3679060823289059
153979,Please optimize the molecule CC(C)CC[C@H](C)NC(=O)OCCO to have a lower QED value.,CC(C)CC[C@H](C)NC(=O)OCCO,0.6879335849460224
58854,Optimize the molecule CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1OCc1ccccc1)N2 to have a lower QED value.,CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1OCc1ccccc1)N2,0.5034931494651245
170210,Please modify the molecule CSc1ccc(C(=O)[C@@H](C#N)c2nc(C)cc(C)n2)cn1 to decrease its QED value.,CSc1ccc(C(=O)[C@@H](C#N)c2nc(C)cc(C)n2)cn1,0.6375232799949432
79840,Optimize the molecule CC(C)c1ccc([C@H]2C[C@@H]2C(=O)NNC(=O)CCc2ccccc2O)cc1 to have a lower QED value.,CC(C)c1ccc([C@H]2C[C@@H]2C(=O)NNC(=O)CCc2ccccc2O)cc1,0.6857990145576776
112681,Modify the molecule Cc1c(C(=O)Nc2cc(Cl)ccc2Sc2nccn2C)cnn1-c1ccccc1 to increase its QED value.,Cc1c(C(=O)Nc2cc(Cl)ccc2Sc2nccn2C)cnn1-c1ccccc1,0.4917732645690883
18855,Please modify the molecule COc1cccc(N2C(=O)C(=O)NCC2(C)C)c1 to increase its QED value.,COc1cccc(N2C(=O)C(=O)NCC2(C)C)c1,0.7922543858872871
47687,Please modify the molecule O=C(NCc1ccc(OCC(F)(F)F)nc1)C(=O)Nc1cc(F)cc(F)c1 to increase its QED value.,O=C(NCc1ccc(OCC(F)(F)F)nc1)C(=O)Nc1cc(F)cc(F)c1,0.6085954094259619
121888,Modify the molecule CS[C@H]1CCC[C@@H]1Nc1ccc(-c2nc(C)c(C)c(=O)[nH]2)cn1 to increase its QED value.,CS[C@H]1CCC[C@@H]1Nc1ccc(-c2nc(C)c(C)c(=O)[nH]2)cn1,0.9009894178014434
8322,Please optimize the molecule c1ccc(NCc2n[nH]c(-c3cccnc3)n2)cc1 to have a lower QED value.,c1ccc(NCc2n[nH]c(-c3cccnc3)n2)cc1,0.7472172597963267
5307,Please optimize the molecule COc1cccc(C(=O)N2CCN(C(=O)[C@H](C)n3nc(C)cc3C)CC2)c1 to have a higher QED value.,COc1cccc(C(=O)N2CCN(C(=O)[C@H](C)n3nc(C)cc3C)CC2)c1,0.8261496952478911
141713,Modify the molecule CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3ccncc3Cl)C2)c1 to have a lower QED value.,CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3ccncc3Cl)C2)c1,0.7810885729556709
65343,Please modify the molecule C[C@H](CN(C)CN1C(=O)C[C@H](Cc2cnn(C)c2)C1=O)c1ccccc1 to decrease its QED value.,C[C@H](CN(C)CN1C(=O)C[C@H](Cc2cnn(C)c2)C1=O)c1ccccc1,0.7141107162167295
96756,Please modify the molecule Cc1ccc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)c(O)c1 to increase its QED value.,Cc1ccc(NC(=O)C2CCN(c3ccc(Cl)nn3)CC2)c(O)c1,0.8351964284312209
93554,Modify the molecule CCNC(=O)C[NH+]1CCCN(C(=O)/C=C/c2ccc(Br)cc2)CC1 to have a lower QED value.,CCNC(=O)C[NH+]1CCCN(C(=O)/C=C/c2ccc(Br)cc2)CC1,0.7223439970339979
58810,Please modify the molecule CC[C@H]1CCCC[NH+]1[C@@H]1CCC[C@H]([NH2+]C)C1 to increase its QED value.,CC[C@H]1CCCC[NH+]1[C@@H]1CCC[C@H]([NH2+]C)C1,0.6924154183354868
25674,Please optimize the molecule CCC[NH2+]CC/C=C/c1cnccc1C to have a higher QED value.,CCC[NH2+]CC/C=C/c1cnccc1C,0.7046420606467527
131377,Modify the molecule CC[C@H](C(=O)Nc1cc(C)on1)[NH+]1CCC(c2nc3ccccc3o2)CC1 to increase its QED value.,CC[C@H](C(=O)Nc1cc(C)on1)[NH+]1CCC(c2nc3ccccc3o2)CC1,0.7207815563642054
33511,Please optimize the molecule NC(=O)c1ccc(NC(=O)c2nn3ccccc3c2Cl)cc1 to have a higher QED value.,NC(=O)c1ccc(NC(=O)c2nn3ccccc3c2Cl)cc1,0.7772083455832998
225260,Please modify the molecule Cc1ccc(F)cc1[C@@H](O)[C@@H]1C[NH+]2CCN1CC2 to increase its QED value.,Cc1ccc(F)cc1[C@@H](O)[C@@H]1C[NH+]2CCN1CC2,0.7585346901465179
149838,Modify the molecule Cc1ccc(C(=O)N(C)CC(C)(C)O)cc1Br to increase its QED value.,Cc1ccc(C(=O)N(C)CC(C)(C)O)cc1Br,0.9318929586483812
67904,Please optimize the molecule COCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21 to have a higher QED value.,COCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc21,0.6145122506459524
230232,Please optimize the molecule O=C(Nc1ccccc1F)C(=Cc1csc(-c2ccsc2)n1)C(=O)Nc1ccccc1F to have a lower QED value.,O=C(Nc1ccccc1F)C(=Cc1csc(-c2ccsc2)n1)C(=O)Nc1ccccc1F,0.21355701884134948
70930,Modify the molecule Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(C(C)C)CC1 to increase its QED value.,Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(C(C)C)CC1,0.8397758631547024
202282,Please modify the molecule Fc1cc(NCc2ccn(-c3ccccc3)n2)ccc1OC(F)F to decrease its QED value.,Fc1cc(NCc2ccn(-c3ccccc3)n2)ccc1OC(F)F,0.7338141050497429
187318,Please modify the molecule CCOC(=O)c1ccc(CSc2nnnn2-c2c(C)cccc2C)o1 to increase its QED value.,CCOC(=O)c1ccc(CSc2nnnn2-c2c(C)cccc2C)o1,0.4934408913264987
196433,Modify the molecule CC[NH2+][C@H]1CCC[C@@H]1CCS(=O)(=O)C(C)(C)C to have a higher QED value.,CC[NH2+][C@H]1CCC[C@@H]1CCS(=O)(=O)C(C)(C)C,0.8127265881195551
214335,Optimize the molecule Cc1nc(NC2CCCC2)cc(CC2CCN(C(=O)Cc3ccccc3)CC2)[nH+]1 to have a lower QED value.,Cc1nc(NC2CCCC2)cc(CC2CCN(C(=O)Cc3ccccc3)CC2)[nH+]1,0.8159805852875066
105452,Please modify the molecule Cc1c(N[C@@H]2CC[C@@H]([NH3+])C2)cccc1C(=O)[O-] to increase its QED value.,Cc1c(N[C@@H]2CC[C@@H]([NH3+])C2)cccc1C(=O)[O-],0.7681938515124247
28735,Please modify the molecule Nc1cc(Br)ccc1C(=O)NC1C2CC3CC(C2)CC1C3 to decrease its QED value.,Nc1cc(Br)ccc1C(=O)NC1C2CC3CC(C2)CC1C3,0.8020954329678157
157489,Optimize the molecule C[C@H](Cc1ccc(F)cc1)[NH2+]C[C@](C)(O)C[NH+](C)C to have a higher QED value.,C[C@H](Cc1ccc(F)cc1)[NH2+]C[C@](C)(O)C[NH+](C)C,0.5974546596099594
242937,Modify the molecule Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1 to have a lower QED value.,Cc1c(Cl)cccc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1,0.9033824665365865
249295,Modify the molecule CCCN(CC(=O)NC)[C@H]1CCC[NH+](Cc2ccccc2)C1 to have a lower QED value.,CCCN(CC(=O)NC)[C@H]1CCC[NH+](Cc2ccccc2)C1,0.7776635288407109
18642,Optimize the molecule COc1ccc(C[NH2+]C(C)(C)C)cc1OCc1nccs1 to have a lower QED value.,COc1ccc(C[NH2+]C(C)(C)C)cc1OCc1nccs1,0.8921454885945844
3723,Please modify the molecule CN1C(=O)[C@H](Cc2ccccc2)Sc2ccc(N)cc21 to increase its QED value.,CN1C(=O)[C@H](Cc2ccccc2)Sc2ccc(N)cc21,0.8624710982828014
77229,Optimize the molecule CCC(CC)Nc1cc(C)c(N)c(C(=O)[O-])c1 to have a lower QED value.,CCC(CC)Nc1cc(C)c(N)c(C(=O)[O-])c1,0.7587595710465687
179261,Modify the molecule CCC[NH2+][C@@H](CC)CC[C@H]1CCOC2(CCSCC2)C1 to decrease its QED value.,CCC[NH2+][C@@H](CC)CC[C@H]1CCOC2(CCSCC2)C1,0.7810602582118499
173480,Please modify the molecule COc1ccccc1C1=C[C@@H](C(=O)N2CCN(c3c(C)n(C)c(=O)n(C)c3=O)CC2)N=N1 to increase its QED value.,COc1ccccc1C1=C[C@@H](C(=O)N2CCN(c3c(C)n(C)c(=O)n(C)c3=O)CC2)N=N1,0.7067334358124074
42946,Modify the molecule COC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1 to increase its QED value.,COC(=O)c1ccc(OC(=O)c2cncc(Br)c2)cc1,0.6369673731614016
224666,Modify the molecule CCCOC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21 to increase its QED value.,CCCOC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21,0.7383088698785119
120829,Modify the molecule CN1C[C@@H](c2nc(Cc3ccccc3Cl)no2)CC1=O to decrease its QED value.,CN1C[C@@H](c2nc(Cc3ccccc3Cl)no2)CC1=O,0.8701797440399915
112474,Please optimize the molecule Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(C(C)C)c4ccccc34)C2=O)c1 to have a lower QED value.,Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cn(C(C)C)c4ccccc34)C2=O)c1,0.5611768929647465
82418,Modify the molecule O=S(=O)(CC#Cc1ccccc1)c1ccc2ccccc2c1 to decrease its QED value.,O=S(=O)(CC#Cc1ccccc1)c1ccc2ccccc2c1,0.6770673703618225
207460,Modify the molecule N#Cc1ccccc1OCC(=O)N[C@H](c1ccccc1)c1cccc(F)c1 to decrease its QED value.,N#Cc1ccccc1OCC(=O)N[C@H](c1ccccc1)c1cccc(F)c1,0.7231461486392279
147186,Optimize the molecule Cc1cnc([C@H](C)NC(=O)NCCc2nc(C(C)C)no2)s1 to have a lower QED value.,Cc1cnc([C@H](C)NC(=O)NCCc2nc(C(C)C)no2)s1,0.8519603237763789
138263,Please optimize the molecule COc1ccc(CNC(=O)Nc2ccc(F)cc2OCC(F)F)cn1 to have a higher QED value.,COc1ccc(CNC(=O)Nc2ccc(F)cc2OCC(F)F)cn1,0.8000832351534057
190008,Modify the molecule CCCOc1nc2ccccc2cc1/C=C/C(=O)N(C)Cc1ncnn1C to increase its QED value.,CCCOc1nc2ccccc2cc1/C=C/C(=O)N(C)Cc1ncnn1C,0.6021200240347003
228601,Please optimize the molecule C[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)Nc1ccc(COc3ccccc3)cc1)C2 to have a higher QED value.,C[NH+]1[C@H]2CC[C@@H]1CC(CC(=O)Nc1ccc(COc3ccccc3)cc1)C2,0.826265666071989
210058,Modify the molecule Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]4C2=O)no1 to decrease its QED value.,Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]4C2=O)no1,0.5327418627903305
219802,Please optimize the molecule CCOc1ncccc1NC(=O)Cn1ccc(=O)n(C)c1=O to have a lower QED value.,CCOc1ncccc1NC(=O)Cn1ccc(=O)n(C)c1=O,0.837314999056005
5716,Modify the molecule COC(=O)c1c(C)[nH]c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1C to increase its QED value.,COC(=O)c1c(C)[nH]c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1C,0.5443881488622163
144098,Please modify the molecule CSc1ccc(-c2noc(CN3C(=O)COc4cc(Cl)ccc43)n2)cc1 to increase its QED value.,CSc1ccc(-c2noc(CN3C(=O)COc4cc(Cl)ccc43)n2)cc1,0.629216101798761
99758,Please modify the molecule CCCNC(=O)c1cccc(C(=O)N[C@H](C)c2nc(C)cs2)c1 to increase its QED value.,CCCNC(=O)c1cccc(C(=O)N[C@H](C)c2nc(C)cs2)c1,0.8543117247028338
49452,Please modify the molecule Cc1cnn(-c2ccc(S(N)(=O)=O)cc2NC(=O)N(C)Cc2ccsc2)c1 to increase its QED value.,Cc1cnn(-c2ccc(S(N)(=O)=O)cc2NC(=O)N(C)Cc2ccsc2)c1,0.6794599909969536
3310,Please modify the molecule CC[C@H]1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)C1 to decrease its QED value.,CC[C@H]1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)C1,0.8630599338452519
196088,Optimize the molecule COc1ccc(C)cc1[C@H](C)N[C@H](C)C(=O)NCc1ccc(C)cc1 to have a lower QED value.,COc1ccc(C)cc1[C@H](C)N[C@H](C)C(=O)NCc1ccc(C)cc1,0.8084806077892188
21945,Optimize the molecule CCCNC(=O)C1CCN(C(=O)NC(C2CC2)C2CC2)CC1 to have a higher QED value.,CCCNC(=O)C1CCN(C(=O)NC(C2CC2)C2CC2)CC1,0.789415392857585
65078,Modify the molecule COc1ccccc1CC(=O)N1CCC[C@H]1c1ncc2c(n1)CCN(C(C)=O)C2 to decrease its QED value.,COc1ccccc1CC(=O)N1CCC[C@H]1c1ncc2c(n1)CCN(C(C)=O)C2,0.7953963052782284
71635,Optimize the molecule Cc1csc([C@@H](C)[NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)n1 to have a higher QED value.,Cc1csc([C@@H](C)[NH2+]Cc2ccc(-c3ccc([N+](=O)[O-])cc3)s2)n1,0.5348857466178536
200787,Modify the molecule CC(=O)Nc1cccc(NC(=O)[C@@H](C)SCc2cccc3ccccc23)c1 to have a higher QED value.,CC(=O)Nc1cccc(NC(=O)[C@@H](C)SCc2cccc3ccccc23)c1,0.6303269180236766
83850,Optimize the molecule COc1ccc2cc(CCNS(C)(=O)=O)c(=O)[nH]c2c1 to have a lower QED value.,COc1ccc2cc(CCNS(C)(=O)=O)c(=O)[nH]c2c1,0.8467238563332383
200353,Please modify the molecule O=C1NC(=O)C2(CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)N1 to increase its QED value.,O=C1NC(=O)C2(CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)N1,0.7527377500112681
150046,Modify the molecule COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)NC(=O)c2ccco2)cc1OC to increase its QED value.,COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)NC(=O)c2ccco2)cc1OC,0.792101156262354
69803,Optimize the molecule C[C@@H](c1ccc(Cl)c(Cl)c1)[NH+]1CCC(O)(C(F)(F)F)CC1 to have a lower QED value.,C[C@@H](c1ccc(Cl)c(Cl)c1)[NH+]1CCC(O)(C(F)(F)F)CC1,0.8478649130720957
172122,Please modify the molecule C[C@H](CC(=O)N1CCCCCC1)[NH2+]CC1(CS(C)(=O)=O)CC1 to decrease its QED value.,C[C@H](CC(=O)N1CCCCCC1)[NH2+]CC1(CS(C)(=O)=O)CC1,0.7407017003821162
170817,Modify the molecule Cc1ccc(NC(=O)CCC(=O)c2cccs2)c(F)c1 to increase its QED value.,Cc1ccc(NC(=O)CCC(=O)c2cccs2)c(F)c1,0.8517122502124624
126161,Please optimize the molecule COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1 to have a higher QED value.,COc1cccc(N2C[C@@H](c3nc4ccccc4n3CCOc3ccccc3C)CC2=O)c1,0.4070979248852036
118965,Please modify the molecule Cc1nscc1C(=O)N1CCN(C(=O)c2ccco2)CC1 to decrease its QED value.,Cc1nscc1C(=O)N1CCN(C(=O)c2ccco2)CC1,0.8457863228187317
129235,Please optimize the molecule C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)CC(N)=O to have a higher QED value.,C[C@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)CC(N)=O,0.7887702097135452
212227,Modify the molecule O=C(Cc1csc(-c2ccoc2)n1)N1CCSC2(CCCCC2)C1 to increase its QED value.,O=C(Cc1csc(-c2ccoc2)n1)N1CCSC2(CCCCC2)C1,0.8198794221306968
7738,Please modify the molecule O=C(N[C@H](Nc1ccccc1)c1ccccc1)c1ccccc1 to increase its QED value.,O=C(N[C@H](Nc1ccccc1)c1ccccc1)c1ccccc1,0.6925761552937549
156934,Optimize the molecule Cc1nc(C(C)C)sc1C(=O)NCc1ccc(C)n1C to have a higher QED value.,Cc1nc(C(C)C)sc1C(=O)NCc1ccc(C)n1C,0.9403268844520402
193509,Modify the molecule O=S(=O)(NC[C@H](O)C1CCCCC1)c1ccc(F)c(Cl)c1 to decrease its QED value.,O=S(=O)(NC[C@H](O)C1CCCCC1)c1ccc(F)c(Cl)c1,0.8690707608232839
52205,Optimize the molecule CCc1cc2c(C)cc(=O)oc2cc1OCCBr to have a lower QED value.,CCc1cc2c(C)cc(=O)oc2cc1OCCBr,0.6412638501191201
165413,Optimize the molecule c1ccn(Nc2cncc3nnnn23)c1 to have a lower QED value.,c1ccn(Nc2cncc3nnnn23)c1,0.6405896934494111
129872,Please modify the molecule COc1cccc(NC(=O)[C@@H]2COC3(CCCCC3)N2C(=O)c2ccc(C(F)(F)F)cc2)c1 to increase its QED value.,COc1cccc(NC(=O)[C@@H]2COC3(CCCCC3)N2C(=O)c2ccc(C(F)(F)F)cc2)c1,0.7052639057404079
36009,Modify the molecule Cc1cccc(CN(C)c2ncc(N)cc2C#N)n1 to decrease its QED value.,Cc1cccc(CN(C)c2ncc(N)cc2C#N)n1,0.903000150967128
134010,Please optimize the molecule CO[C@H]1CCC[C@H](OC(=O)Cc2csc(Cc3ccccc3)n2)C1 to have a higher QED value.,CO[C@H]1CCC[C@H](OC(=O)Cc2csc(Cc3ccccc3)n2)C1,0.7477693208517887
143860,Optimize the molecule O=C(CNC(=O)c1ccccc1F)N/N=C/c1cc(Br)ccc1O to have a higher QED value.,O=C(CNC(=O)c1ccccc1F)N/N=C/c1cc(Br)ccc1O,0.5364788952038962
199310,Modify the molecule CNc1ccc([C@@H]2Nc3ccccc3C(=O)N2C)cc1[N+](=O)[O-] to decrease its QED value.,CNc1ccc([C@@H]2Nc3ccccc3C(=O)N2C)cc1[N+](=O)[O-],0.6719210769055066
239597,Please optimize the molecule CC[NH+](Cc1ccc([S@@](C)=O)cc1)[C@@H]1CCN(c2ccccc2)C1=O to have a higher QED value.,CC[NH+](Cc1ccc([S@@](C)=O)cc1)[C@@H]1CCN(c2ccccc2)C1=O,0.8538946991557406
248458,Modify the molecule CC(C)n1cncc1[C@H](CO)[NH2+]Cc1cccs1 to decrease its QED value.,CC(C)n1cncc1[C@H](CO)[NH2+]Cc1cccs1,0.8283714724628959
33863,Modify the molecule OCCOCC[NH+]1CC[C@H](Oc2ccncc2)C1 to have a higher QED value.,OCCOCC[NH+]1CC[C@H](Oc2ccncc2)C1,0.6201280484622964
57792,Optimize the molecule Cc1ccc([C@H](NCCc2nnc(-c3ccccc3)o2)C2CC2)cc1 to have a lower QED value.,Cc1ccc([C@H](NCCc2nnc(-c3ccccc3)o2)C2CC2)cc1,0.699089378601198
40727,Modify the molecule O=S(=O)(c1ccccc1Br)N1CCN(c2nc3ccccc3s2)CC1 to have a higher QED value.,O=S(=O)(c1ccccc1Br)N1CCN(c2nc3ccccc3s2)CC1,0.6276886637105726
151353,Modify the molecule CSCc1ccnc(N2CCO[C@@]3(CCc4ccccc43)C2)c1 to decrease its QED value.,CSCc1ccnc(N2CCO[C@@]3(CCc4ccccc43)C2)c1,0.8600554212254247
82306,Please modify the molecule COc1ccc([C@@H](Cc2cc(=O)[nH]c(C3CCC3)n2)NC(=O)c2ccccc2)cc1 to decrease its QED value.,COc1ccc([C@@H](Cc2cc(=O)[nH]c(C3CCC3)n2)NC(=O)c2ccccc2)cc1,0.629131147096112
11956,Optimize the molecule CC(C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] to have a lower QED value.,CC(C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-],0.6581537114002444
126007,Optimize the molecule Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 to have a higher QED value.,Cc1nn(C)cc1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2,0.6966645270518206
70277,Please modify the molecule O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl to increase its QED value.,O=C1C[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl,0.7965479073305458
181638,Modify the molecule Cc1nc(NCc2ccccc2Cl)c2cc(C)sc2n1 to have a higher QED value.,Cc1nc(NCc2ccccc2Cl)c2cc(C)sc2n1,0.7697057023884116
164215,Please modify the molecule C[NH+](Cc1cccc(Br)c1O)C1CCS(=O)(=O)CC1 to increase its QED value.,C[NH+](Cc1cccc(Br)c1O)C1CCS(=O)(=O)CC1,0.8467142029412433
47423,Please optimize the molecule Cc1ccc(N2C[C@@H](C(=O)N[C@@H]3C=CCCC3)CCC2=O)cc1C to have a higher QED value.,Cc1ccc(N2C[C@@H](C(=O)N[C@@H]3C=CCCC3)CCC2=O)cc1C,0.8667831760673946
95715,Modify the molecule CC(=O)c1cc2c(cc1NC(=O)CN1CCC([NH+]3CCCCC3)CC1)OCO2 to have a lower QED value.,CC(=O)c1cc2c(cc1NC(=O)CN1CCC([NH+]3CCCCC3)CC1)OCO2,0.7391688044640811
138630,Please modify the molecule COC(=O)[C@H](C)NC(=O)CNC(=O)c1cccc(C)c1 to decrease its QED value.,COC(=O)[C@H](C)NC(=O)CNC(=O)c1cccc(C)c1,0.7636667133977051
34083,Please optimize the molecule O=C(Nc1ccc2[nH]ccc2c1)C(=O)N[C@@H]1CCC[C@H]1Cc1ccccc1 to have a higher QED value.,O=C(Nc1ccc2[nH]ccc2c1)C(=O)N[C@@H]1CCC[C@H]1Cc1ccccc1,0.6208943129728358
132591,Please optimize the molecule CCOC(=O)/C(C#N)=C\N[C@]1(C)CCS(=O)(=O)C1 to have a lower QED value.,CCOC(=O)/C(C#N)=C\N[C@]1(C)CCS(=O)(=O)C1,0.4435277728037187
167117,Please optimize the molecule CC1=NC(=O)[C@H](CCC(=O)Nc2ccc(F)c(F)c2)C(C)=N1 to have a higher QED value.,CC1=NC(=O)[C@H](CCC(=O)Nc2ccc(F)c(F)c2)C(C)=N1,0.9287309092477599
225785,Please optimize the molecule C[C@H](OC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1nccs1 to have a higher QED value.,C[C@H](OC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1nccs1,0.5306247516448273
244249,Modify the molecule CCOCCNC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F to have a lower QED value.,CCOCCNC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F,0.4944763505181548
87372,Optimize the molecule O=c1c2sc(N3CCOCC3)nc2ncn1Cc1nc(-c2cccc(F)c2)no1 to have a lower QED value.,O=c1c2sc(N3CCOCC3)nc2ncn1Cc1nc(-c2cccc(F)c2)no1,0.4995284310348266
223043,Please modify the molecule CNC(=O)C[C@@H](C[NH3+])[NH+]1CCC[C@@H](C(C)C)CC1 to decrease its QED value.,CNC(=O)C[C@@H](C[NH3+])[NH+]1CCC[C@@H](C(C)C)CC1,0.5856766447887606
228313,Please modify the molecule Cc1cc2c(cc1C)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(Br)cc3)CC1)O2 to decrease its QED value.,Cc1cc2c(cc1C)[C@@H](O)CC1(CC[NH+](C[C@@H](O)c3ccc(Br)cc3)CC1)O2,0.6783741778525048
219239,Optimize the molecule CC(=O)NCCNc1cc(C)c2ccc(Cl)cc2n1 to have a higher QED value.,CC(=O)NCCNc1cc(C)c2ccc(Cl)cc2n1,0.8451577230991659
93254,Please optimize the molecule COc1cccc(-c2noc(CN(C)[C@@H](C)Cc3ccsc3)n2)c1 to have a higher QED value.,COc1cccc(-c2noc(CN(C)[C@@H](C)Cc3ccsc3)n2)c1,0.6516852975109905
28899,Please modify the molecule CC(C)(Oc1ccc(F)cc1)C(=O)N1CCc2c([nH]c3ccccc23)C1 to decrease its QED value.,CC(C)(Oc1ccc(F)cc1)C(=O)N1CCc2c([nH]c3ccccc23)C1,0.7728821880309207
20648,Modify the molecule CC(C)[C@@H](C)C(=O)NNc1cc(C#N)cc(Cl)n1 to increase its QED value.,CC(C)[C@@H](C)C(=O)NNc1cc(C#N)cc(Cl)n1,0.6476801456612579
170355,Optimize the molecule O=C(Cc1ccc(CO)cc1)N1CC[C@@]2(CCCN(CCO)C2=O)C1 to have a higher QED value.,O=C(Cc1ccc(CO)cc1)N1CC[C@@]2(CCCN(CCO)C2=O)C1,0.8160832062517993
218516,Modify the molecule Cc1ccc(F)c([C@@H]([NH3+])c2cc(F)cc(Br)c2)c1 to increase its QED value.,Cc1ccc(F)c([C@@H]([NH3+])c2cc(F)cc(Br)c2)c1,0.8803490675052844
169523,Modify the molecule Cc1nc(C2([NH2+]CC(=O)NCCc3ccc(F)cc3)CCCCC2)no1 to have a lower QED value.,Cc1nc(C2([NH2+]CC(=O)NCCc3ccc(F)cc3)CCCCC2)no1,0.7844720493131863
240581,Modify the molecule CNc1ncccc1S(=O)(=O)N1CC[NH+]2CCCC[C@@H]2C1 to increase its QED value.,CNc1ncccc1S(=O)(=O)N1CC[NH+]2CCCC[C@@H]2C1,0.7945543801275651
204268,Please modify the molecule COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nc(C)c(C)s1)[C@@H]3c1ccc(F)cc1 to increase its QED value.,COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nc(C)c(C)s1)[C@@H]3c1ccc(F)cc1,0.4628799974428772
97383,Modify the molecule CCCCN(C(=O)c1ccc2cc(OC)ccc2n1)C1CC(C)(C)[NH2+]C(C)(C)C1 to decrease its QED value.,CCCCN(C(=O)c1ccc2cc(OC)ccc2n1)C1CC(C)(C)[NH2+]C(C)(C)C1,0.8057736599985726
237787,Modify the molecule CCN(c1ccc(C(=O)N(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)cc1)C(C)C to increase its QED value.,CCN(c1ccc(C(=O)N(C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)cc1)C(C)C,0.7593488510858926
101702,Modify the molecule Cc1ccsc1CN(C)C(=O)c1cccnc1Cl to have a lower QED value.,Cc1ccsc1CN(C)C(=O)c1cccnc1Cl,0.8077688117565429
212669,Please modify the molecule N#Cc1ccc(S(=O)(=O)/N=C(\[O-])c2ccc(-n3cccc3)nc2)cc1 to increase its QED value.,N#Cc1ccc(S(=O)(=O)/N=C(\[O-])c2ccc(-n3cccc3)nc2)cc1,0.51847350493121
147679,Modify the molecule COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1Cl to have a lower QED value.,COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1Cl,0.5480764803730527
230220,Modify the molecule C[C@H](SCc1ccco1)C(=O)NC(=O)NCCc1cccs1 to have a lower QED value.,C[C@H](SCc1ccco1)C(=O)NC(=O)NCCc1cccs1,0.8138921944459219
106724,Please optimize the molecule COC(=O)c1c(C)nn2c(-c3ccccc3)ccnc12 to have a higher QED value.,COC(=O)c1c(C)nn2c(-c3ccccc3)ccnc12,0.6692913594085833
9016,Modify the molecule O=C(Oc1ccc2nccnc2c1)c1sccc1Br to have a lower QED value.,O=C(Oc1ccc2nccnc2c1)c1sccc1Br,0.5295938429819262
202997,Modify the molecule Cn1c2c(c(C#N)c1NC(=O)CN1CCOCC1)CCCC2 to increase its QED value.,Cn1c2c(c(C#N)c1NC(=O)CN1CCOCC1)CCCC2,0.9057036242789214
68610,Modify the molecule COC(=O)c1ccc([C@H](C)Sc2nnc(-c3ccc(C)cc3)o2)o1 to decrease its QED value.,COC(=O)c1ccc([C@H](C)Sc2nnc(-c3ccc(C)cc3)o2)o1,0.5047316767773471
83217,Modify the molecule COC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(S(C)(=O)=O)ccc21 to have a lower QED value.,COC(=O)Cn1/c(=N/C(=O)COc2ccccc2)sc2cc(S(C)(=O)=O)ccc21,0.5480433502135824
34235,Modify the molecule C[C@@H](NC(=O)Cc1noc2ccccc12)C(N)=O to have a lower QED value.,C[C@@H](NC(=O)Cc1noc2ccccc12)C(N)=O,0.8144785461289867
129979,Please modify the molecule CCc1ccc(N2C(=O)CS[C@@H]2c2cc(OC)ccc2OC)cc1 to decrease its QED value.,CCc1ccc(N2C(=O)CS[C@@H]2c2cc(OC)ccc2OC)cc1,0.821051931314871
115743,Please optimize the molecule Cc1nn(C)c(C)c1CNC(=O)c1ccc(N2CCOCC2)nc1 to have a lower QED value.,Cc1nn(C)c(C)c1CNC(=O)c1ccc(N2CCOCC2)nc1,0.91239305436691
54426,Modify the molecule CCc1nn(C)c(OC)c1C[NH2+][C@H]1CCCOc2cc(C)ccc21 to have a higher QED value.,CCc1nn(C)c(OC)c1C[NH2+][C@H]1CCCOc2cc(C)ccc21,0.9149336865010163
238934,Please modify the molecule Cc1ccc(CN(C)C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)o1 to increase its QED value.,Cc1ccc(CN(C)C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)o1,0.5125754341009905
80451,Please optimize the molecule CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1Cc1c(C)nn(C(C)C)c1C to have a lower QED value.,CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1Cc1c(C)nn(C(C)C)c1C,0.5716134530953167
165029,Please modify the molecule Cc1cc(N)ccc1S(=O)(=O)N1CCc2ccccc21 to increase its QED value.,Cc1cc(N)ccc1S(=O)(=O)N1CCc2ccccc21,0.8626337397489552
163380,Modify the molecule COc1ccc(OC)c(NCC[NH2+]C(C)(C)C)c1 to have a higher QED value.,COc1ccc(OC)c(NCC[NH2+]C(C)(C)C)c1,0.754928548460023
142707,Modify the molecule CCn1nc(C)c2nc(CCCl)n(CCc3cccs3)c21 to decrease its QED value.,CCn1nc(C)c2nc(CCCl)n(CCc3cccs3)c21,0.6493893736264988
169544,Optimize the molecule CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)COC3)c1 to have a higher QED value.,CSc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)COC3)c1,0.5260768580790058
160319,Modify the molecule CC[C@H](NC(=O)CCN1C(=O)COc2ccccc21)c1ccc(C)cc1 to have a higher QED value.,CC[C@H](NC(=O)CCN1C(=O)COc2ccccc21)c1ccc(C)cc1,0.8669887992071348
231742,Optimize the molecule C[C@H](C(=O)NC(N)=O)[NH+](C)Cc1ccc(F)c(F)c1 to have a lower QED value.,C[C@H](C(=O)NC(N)=O)[NH+](C)Cc1ccc(F)c(F)c1,0.6949358750490097
160780,Please optimize the molecule CC(C)[C@H](NC(=O)NC1CC[NH+](C)CC1)c1nc(-c2ccncc2)no1 to have a lower QED value.,CC(C)[C@H](NC(=O)NC1CC[NH+](C)CC1)c1nc(-c2ccncc2)no1,0.7338094930563924
219912,Modify the molecule CCCCC[NH+](C)CC(=O)Nc1ccc(C#N)cc1 to increase its QED value.,CCCCC[NH+](C)CC(=O)Nc1ccc(C#N)cc1,0.7238302866749162
143432,Please optimize the molecule Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NNC(=O)COc1ccccc1-c1ccccc1 to have a higher QED value.,Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NNC(=O)COc1ccccc1-c1ccccc1,0.41900995454553736
2105,Optimize the molecule COc1ccc(Cl)cc1C[C@H]([NH3+])[C@H]1CN2CCC[C@@H]2CO1 to have a lower QED value.,COc1ccc(Cl)cc1C[C@H]([NH3+])[C@H]1CN2CCC[C@@H]2CO1,0.9133592433985844
137147,Modify the molecule O=C1ON=C(CCl)/C1=C/c1cccc2[nH]ccc12 to have a lower QED value.,O=C1ON=C(CCl)/C1=C/c1cccc2[nH]ccc12,0.5127488959473563
70912,Modify the molecule CN[C@@]1(C(N)=O)CC[C@H]([NH+](C)C2CCOCC2)C1 to have a lower QED value.,CN[C@@]1(C(N)=O)CC[C@H]([NH+](C)C2CCOCC2)C1,0.5840491902405787
135521,Modify the molecule COc1cccc(NC2CC[NH+](Cc3c(F)cccc3F)CC2)c1 to increase its QED value.,COc1cccc(NC2CC[NH+](Cc3c(F)cccc3F)CC2)c1,0.8796109230787781
221962,Modify the molecule C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cnc2cc([N+](=O)[O-])ccc2n1 to increase its QED value.,C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1cnc2cc([N+](=O)[O-])ccc2n1,0.5888499325829628
14980,Please modify the molecule NC(=O)c1cc(Nc2ccc(Cl)c(Br)c2)c(F)cc1N to decrease its QED value.,NC(=O)c1cc(Nc2ccc(Cl)c(Br)c2)c(F)cc1N,0.7323312385488101
243374,Please modify the molecule COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)c2ccnc(N3CCOCC3)c2)cc1 to increase its QED value.,COc1ccc([C@H]2c3nc[nH]c3CCN2C(=O)c2ccnc(N3CCOCC3)c2)cc1,0.6994394445266009
228917,Please modify the molecule C[NH2+][C@@H](C[NH3+])c1ccc(F)c(Br)c1 to decrease its QED value.,C[NH2+][C@@H](C[NH3+])c1ccc(F)c(Br)c1,0.7608426431499731
186219,Modify the molecule CCOc1cc(C(=O)NCc2cccc(OC)c2)ccc1OC to have a higher QED value.,CCOc1cc(C(=O)NCc2cccc(OC)c2)ccc1OC,0.8530618585851958
176361,Optimize the molecule C[C@H](NC(=O)N1CC[C@@H](C)[C@@H](O)C1)c1nc(C2CCCC2)no1 to have a higher QED value.,C[C@H](NC(=O)N1CC[C@@H](C)[C@@H](O)C1)c1nc(C2CCCC2)no1,0.8899063275078659
189580,Please optimize the molecule Cc1cccnc1NC(=O)CN1C(=O)CSc2ccccc21 to have a lower QED value.,Cc1cccnc1NC(=O)CN1C(=O)CSc2ccccc21,0.9453458290535045
109837,Modify the molecule COC(=O)c1cc(C[NH+]2C[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2)cs1 to increase its QED value.,COC(=O)c1cc(C[NH+]2C[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3C2)cs1,0.8579184787248326
134534,Please modify the molecule CC[C@@H]1CCCCCN1C(=O)Nc1cnn(CC(F)F)c1 to increase its QED value.,CC[C@@H]1CCCCCN1C(=O)Nc1cnn(CC(F)F)c1,0.926898883726485
9150,Please optimize the molecule Cc1cc([C@@H](C)NC(=O)Cc2ccc(F)cc2F)c(C)s1 to have a lower QED value.,Cc1cc([C@@H](C)NC(=O)Cc2ccc(F)cc2F)c(C)s1,0.9062884118394208
112818,Modify the molecule O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCC[C@H](COc2ccccc2F)C1 to have a higher QED value.,O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCC[C@H](COc2ccccc2F)C1,0.3742289739886118
246778,Optimize the molecule CC1(C)CC[C@@H]2CCC[NH2+][C@@H]21 to have a higher QED value.,CC1(C)CC[C@@H]2CCC[NH2+][C@@H]21,0.5388109058320523
4331,Optimize the molecule NC1=c2cc(Br)ccc2=[NH+]C1 to have a lower QED value.,NC1=c2cc(Br)ccc2=[NH+]C1,0.524598397898599
52471,Please modify the molecule Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)[O-])cc3C2=O)o1 to decrease its QED value.,Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)[O-])cc3C2=O)o1,0.6132305853196388
73258,Modify the molecule O=C([O-])C1=C[C@H](S(=O)(=O)[N-]c2ccccc2F)C=N1 to have a higher QED value.,O=C([O-])C1=C[C@H](S(=O)(=O)[N-]c2ccccc2F)C=N1,0.7893566489619702
60256,Modify the molecule COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)ccc1C to have a lower QED value.,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)ccc1C,0.5062172144798
232369,Please modify the molecule CC(=O)c1cc(C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)n(C)c1 to decrease its QED value.,CC(=O)c1cc(C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)n(C)c1,0.8243291401237892
70726,Please optimize the molecule CCOC(=O)[C@@]1(CO)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 to have a higher QED value.,CCOC(=O)[C@@]1(CO)N[C@H](c2ccc(O)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21,0.4989267338649256
231616,Please modify the molecule N#C/C(=C/c1cccn1-c1ccc(C(=O)[O-])cc1)C(=O)Nc1ccc(O)cc1 to decrease its QED value.,N#C/C(=C/c1cccn1-c1ccc(C(=O)[O-])cc1)C(=O)Nc1ccc(O)cc1,0.40384407453286103
246982,Modify the molecule Cn1cc(Br)cc1C(=O)NC[C@@H]1CCN(c2ccccc2)C1 to have a higher QED value.,Cn1cc(Br)cc1C(=O)NC[C@@H]1CCN(c2ccccc2)C1,0.9079568097985359
198829,Modify the molecule CNC(=O)N[C@H](C)c1ccccc1Cl to increase its QED value.,CNC(=O)N[C@H](C)c1ccccc1Cl,0.7764457256774177
95367,Optimize the molecule C[C@H]1CC(=O)N(CC2(CS)CCC2)C1 to have a higher QED value.,C[C@H]1CC(=O)N(CC2(CS)CCC2)C1,0.7105784332284709
16808,Modify the molecule C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3F)cc2)C1 to have a higher QED value.,C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(Cl)c3F)cc2)C1,0.7906151778896104
52021,Modify the molecule CCn1c(=O)oc2cc([C@@H](O)C3(C)CCCC3)ccc21 to increase its QED value.,CCn1c(=O)oc2cc([C@@H](O)C3(C)CCCC3)ccc21,0.9352797383314428
20420,Modify the molecule Cc1nc(SCC(=O)Nc2cc(Cl)ccc2F)c2ccccc2n1 to increase its QED value.,Cc1nc(SCC(=O)Nc2cc(Cl)ccc2F)c2ccccc2n1,0.5502438191654777
24534,Please modify the molecule Cc1ccc(NC(=O)[C@H]2CCC[NH+](Cc3cccc4cn[nH]c34)C2)nc1 to decrease its QED value.,Cc1ccc(NC(=O)[C@H]2CCC[NH+](Cc3cccc4cn[nH]c34)C2)nc1,0.6703837670562999
223672,Optimize the molecule CCOc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1 to have a higher QED value.,CCOc1ccc(NC(=O)Cn2cc(C(=O)C3CC3)c3ccccc32)cc1,0.6385977449999042
52939,Modify the molecule Cc1ccc(CNC(=O)c2cccc(NC(=O)[C@@H]3C[C@@H]3C)c2)c(N(C)C)c1 to have a higher QED value.,Cc1ccc(CNC(=O)c2cccc(NC(=O)[C@@H]3C[C@@H]3C)c2)c(N(C)C)c1,0.8223941653858875
43778,Modify the molecule CCOc1ccc(NCc2cccc3c2OCO3)cc1OC to have a higher QED value.,CCOc1ccc(NCc2cccc3c2OCO3)cc1OC,0.885474983833211
160055,Modify the molecule COc1ccc(C[NH+](C)CC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)cc1 to have a lower QED value.,COc1ccc(C[NH+](C)CC(=O)N(C)[C@H](C)c2ccc(F)c(F)c2)cc1,0.8184580654208654
243727,Please modify the molecule Cc1cccc(CCC(=O)[C@@H](C#N)c2nc(C)cc(C)n2)c1 to increase its QED value.,Cc1cccc(CCC(=O)[C@@H](C#N)c2nc(C)cc(C)n2)c1,0.8486184569295009
248442,Please optimize the molecule Oc1ccc(OC(F)F)c(F)c1 to have a lower QED value.,Oc1ccc(OC(F)F)c(F)c1,0.7511283061497946
60838,Please modify the molecule Cc1cc(S(=O)(=O)n2nc(C)c(Cl)c2C)c(C)cc1Cl to increase its QED value.,Cc1cc(S(=O)(=O)n2nc(C)c(Cl)c2C)c(C)cc1Cl,0.8426802030636591
214834,Modify the molecule Cc1nc(Br)ccc1NC(=O)C(=O)NC[C@@H](C)[NH+](C)C1CC1 to have a higher QED value.,Cc1nc(Br)ccc1NC(=O)C(=O)NC[C@@H](C)[NH+](C)C1CC1,0.5147317069749823
41710,Please modify the molecule CCc1cccc(NC(=O)c2cncc(Br)c2)c1 to decrease its QED value.,CCc1cccc(NC(=O)c2cncc(Br)c2)c1,0.9400377360635572
30158,Optimize the molecule O=C1CN([C@H]2CCS(=O)(=O)C2)c2cc(Br)ccc2N1 to have a lower QED value.,O=C1CN([C@H]2CCS(=O)(=O)C2)c2cc(Br)ccc2N1,0.8355489648747004
124722,Modify the molecule Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C to have a higher QED value.,Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C,0.6294452482240442
162561,Please optimize the molecule Cc1cccc(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c1 to have a higher QED value.,Cc1cccc(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)c1,0.818410694775715
65618,Modify the molecule C[C@@H]([NH2+]CCC1=CCOCC1)c1ccc(-n2cncn2)cc1Cl to increase its QED value.,C[C@@H]([NH2+]CCC1=CCOCC1)c1ccc(-n2cncn2)cc1Cl,0.8250948045679958
18270,Modify the molecule COc1cccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c1 to decrease its QED value.,COc1cccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c1,0.648888812495773
58419,Modify the molecule C[C@H]([NH2+]Cc1cc(C#N)cs1)C1CCCCC1 to have a higher QED value.,C[C@H]([NH2+]Cc1cc(C#N)cs1)C1CCCCC1,0.8753225342707281
52613,Please optimize the molecule O=S(=O)(Cc1ccccc1)NC1(c2ccccc2)CCC1 to have a higher QED value.,O=S(=O)(Cc1ccccc1)NC1(c2ccccc2)CCC1,0.9216445577415077
61757,Please optimize the molecule COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl to have a higher QED value.,COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl,0.6772115384741105
179814,Please optimize the molecule CCCNC(=S)Nc1cccc2c(O)cccc12 to have a lower QED value.,CCCNC(=S)Nc1cccc2c(O)cccc12,0.7413084651633528
119838,Optimize the molecule Cc1ccccc1[C@H]([NH2+]C1CCN(C(=O)c2ccccc2F)CC1)C1CC1 to have a higher QED value.,Cc1ccccc1[C@H]([NH2+]C1CCN(C(=O)c2ccccc2F)CC1)C1CC1,0.8633995583898445
108127,Modify the molecule CCC[C@@H]1NC(=O)[C@@H](CC)N(Cc2sccc2C)C1=O to have a higher QED value.,CCC[C@@H]1NC(=O)[C@@H](CC)N(Cc2sccc2C)C1=O,0.9066458988417753
28778,Optimize the molecule N#C[C@H](c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl to have a higher QED value.,N#C[C@H](c1ccc(O)cc1)c1ncc(C(F)(F)F)cc1Cl,0.9073461232396394
95992,Optimize the molecule CC(C)CC(C)(C)C(=O)NCCCc1nnc2ccccn12 to have a lower QED value.,CC(C)CC(C)(C)C(=O)NCCCc1nnc2ccccn12,0.8000891295458017
235229,Please modify the molecule CN1C(=O)C(=Cc2ccsc2)C(=O)N(C)C1=S to decrease its QED value.,CN1C(=O)C(=Cc2ccsc2)C(=O)N(C)C1=S,0.4374876804535355
237218,Modify the molecule CCNC(=O)[C@H](C)Nc1ccc2c(c1)OCCO2 to decrease its QED value.,CCNC(=O)[C@H](C)Nc1ccc2c(c1)OCCO2,0.8475856654317118
26229,Please modify the molecule C/[NH+]=C(\NC1CC[NH+](C2CCCC2)CC1)N[C@@H]1C[C@H]1c1cccc(Cl)c1 to decrease its QED value.,C/[NH+]=C(\NC1CC[NH+](C2CCCC2)CC1)N[C@@H]1C[C@H]1c1cccc(Cl)c1,0.45463239451391446
222868,Please optimize the molecule CNC(=O)c1cc(Cl)ccc1NCc1ccc(F)cc1F to have a higher QED value.,CNC(=O)c1cc(Cl)ccc1NCc1ccc(F)cc1F,0.9058504363939868
8465,Modify the molecule CC1CCN(C(=O)c2csc(C(C)C)c2)CC1 to increase its QED value.,CC1CCN(C(=O)c2csc(C(C)C)c2)CC1,0.7837481874800623
67030,Modify the molecule O=C([C@H]1N=NC2=C1CCC2)N1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F to increase its QED value.,O=C([C@H]1N=NC2=C1CCC2)N1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F,0.7952281522385823
167937,Optimize the molecule C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2F)cc1 to have a higher QED value.,C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2F)cc1,0.8654598280881977
124409,Please modify the molecule C[C@@H](C(=O)N1CCc2[nH]c[nH+]c2C1)N(c1ccccc1)S(C)(=O)=O to decrease its QED value.,C[C@@H](C(=O)N1CCc2[nH]c[nH+]c2C1)N(c1ccccc1)S(C)(=O)=O,0.875174478882233
105434,Please optimize the molecule CN(Cc1ccsc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1 to have a higher QED value.,CN(Cc1ccsc1)C(=O)c1ccc(C(=O)c2ccccc2)cc1,0.6537012467493151
180638,Please optimize the molecule C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)COC1CCCC1 to have a lower QED value.,C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](O)COC1CCCC1,0.7736643411387357
48101,Modify the molecule C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)NC[C@](C)(O)c2ccc(F)cc2)o1 to have a lower QED value.,C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)NC[C@](C)(O)c2ccc(F)cc2)o1,0.7882437363121665
209093,Please modify the molecule CSc1ccc(NC(=O)[C@H](C)Sc2nnnn2C)cc1 to decrease its QED value.,CSc1ccc(NC(=O)[C@H](C)Sc2nnnn2C)cc1,0.852300976142827
116707,Optimize the molecule CC[NH+]1CCC[C@@H]1CN(C)C(=O)[C@@H](C)Cl to have a higher QED value.,CC[NH+]1CCC[C@@H]1CN(C)C(=O)[C@@H](C)Cl,0.6869883769085705
225492,Modify the molecule COc1cccc([C@@H]2C[C@@H](c3ccc(C)cc3)Nc3nnnn32)c1OC(F)F to decrease its QED value.,COc1cccc([C@@H]2C[C@@H](c3ccc(C)cc3)Nc3nnnn32)c1OC(F)F,0.719017074721243
201469,Optimize the molecule Cc1ccccc1-c1nc(C(=O)Nc2cccc(C)c2C(N)=O)cs1 to have a higher QED value.,Cc1ccccc1-c1nc(C(=O)Nc2cccc(C)c2C(N)=O)cs1,0.7499800604211014
28904,Please optimize the molecule C[C@@H](NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(Cl)s1 to have a higher QED value.,C[C@@H](NC[C@H](c1ccco1)[NH+]1CCCC1)c1ccc(Cl)s1,0.8545462664481657
31960,Modify the molecule Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCc1ccc([C@H]2C[C@H]2C)o1 to have a higher QED value.,Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCc1ccc([C@H]2C[C@H]2C)o1,0.8930121724903285
94607,Please optimize the molecule O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc2ccccc2c(=O)[nH]1 to have a lower QED value.,O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc2ccccc2c(=O)[nH]1,0.6497097981912532
113321,Please optimize the molecule C/C(=C/CCCl)c1cnccc1C to have a higher QED value.,C/C(=C/CCCl)c1cnccc1C,0.6739630532638627
232527,Please optimize the molecule CC(C)[C@@H](CNC(=O)c1ccc([O-])nn1)[NH+]1CCc2ccccc2C1 to have a lower QED value.,CC(C)[C@@H](CNC(=O)c1ccc([O-])nn1)[NH+]1CCc2ccccc2C1,0.7992578796101489
236283,Please modify the molecule CC(C)CCOCC[NH+]1CC[C@@H](C(=O)[O-])[C@@H]1C to increase its QED value.,CC(C)CCOCC[NH+]1CC[C@@H](C(=O)[O-])[C@@H]1C,0.5892037719201372
103560,Please modify the molecule O=C([O-])COC[C@@H]1COc2ccccc2O1 to increase its QED value.,O=C([O-])COC[C@@H]1COc2ccccc2O1,0.6939239067754456
46305,Modify the molecule CCOC(=O)C1=C(C(F)(F)F)NC(=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1 to increase its QED value.,CCOC(=O)C1=C(C(F)(F)F)NC(=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1,0.5066900393534135
99857,Please optimize the molecule COc1cccc(CNC(=O)CSc2ccc([N+](=O)[O-])cc2)c1 to have a lower QED value.,COc1cccc(CNC(=O)CSc2ccc([N+](=O)[O-])cc2)c1,0.4787102099441959
169935,Please modify the molecule Nc1ncnc2c1ncn2CCCOc1cccc(Cl)c1 to decrease its QED value.,Nc1ncnc2c1ncn2CCCOc1cccc(Cl)c1,0.7327279905282302
10331,Modify the molecule CCOc1cccc(NC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1 to decrease its QED value.,CCOc1cccc(NC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c1,0.7642516289114206
5454,Modify the molecule COc1ncccc1C(=O)N1CCC[C@H]1[C@H]1CCCC1=O to have a lower QED value.,COc1ncccc1C(=O)N1CCC[C@H]1[C@H]1CCCC1=O,0.8539657203864955
237724,Optimize the molecule CS(=O)(=O)NCC(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1 to have a higher QED value.,CS(=O)(=O)NCC(=O)N1CCN(c2ncc3c(n2)CCOC3)CC1,0.7191913216388887
93375,Please modify the molecule O=[S@](Cc1cn2ccccc2n1)Cc1ccc(Cl)s1 to increase its QED value.,O=[S@](Cc1cn2ccccc2n1)Cc1ccc(Cl)s1,0.7389345876194352
29612,Optimize the molecule CCN(C(=O)C[C@@H](O)c1ccc(Cl)cc1)[C@H]1CC([O-])=NC1=O to have a higher QED value.,CCN(C(=O)C[C@@H](O)c1ccc(Cl)cc1)[C@H]1CC([O-])=NC1=O,0.86151400718845
176792,Optimize the molecule Cc1ccc2c(c1)N(C(=O)C[C@@H]1CCS(=O)(=O)C1)C[C@@H](C)O2 to have a higher QED value.,Cc1ccc2c(c1)N(C(=O)C[C@@H]1CCS(=O)(=O)C1)C[C@@H](C)O2,0.8341484491557575
227921,Modify the molecule C[C@@H]1CO[C@H](CO)CN1Cc1c(Cl)nc2sccn12 to decrease its QED value.,C[C@@H]1CO[C@H](CO)CN1Cc1c(Cl)nc2sccn12,0.936058225782955
19447,Please optimize the molecule CCOCCN(C)C(=O)Nc1ccc(Sc2nnc(C)s2)cc1C to have a higher QED value.,CCOCCN(C)C(=O)Nc1ccc(Sc2nnc(C)s2)cc1C,0.7549368919989647
197530,Optimize the molecule CCCc1ccc2c(c1)[C@H]([NH2+]CC)CC2(C)C to have a higher QED value.,CCCc1ccc2c(c1)[C@H]([NH2+]CC)CC2(C)C,0.8217648866636966
139371,Please optimize the molecule CCC[C@@H]1CCC[C@]([NH3+])(Cc2[nH+]ccn2C)CC1 to have a lower QED value.,CCC[C@@H]1CCC[C@]([NH3+])(Cc2[nH+]ccn2C)CC1,0.7926034094250174
112538,Modify the molecule CCC[C@@H]([NH3+])C(=O)NC1COC1 to decrease its QED value.,CCC[C@@H]([NH3+])C(=O)NC1COC1,0.5671896944187965
61733,Please modify the molecule COC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cncc(Br)c1)CCC2 to increase its QED value.,COC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cncc(Br)c1)CCC2,0.624951701697984
146715,Modify the molecule CCCOc1cc(N(C)CCc2cccs2)c(N)cc1F to have a higher QED value.,CCCOc1cc(N(C)CCc2cccs2)c(N)cc1F,0.7874839033208632
159611,Optimize the molecule CNS(=O)(=O)CCCSc1ccccc1Cl to have a higher QED value.,CNS(=O)(=O)CCCSc1ccccc1Cl,0.642335110818336
192173,Modify the molecule COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2OC)cc1 to increase its QED value.,COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2ccccc2OC)cc1,0.6511036256830917
83246,Modify the molecule CNc1cc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)ccn1 to decrease its QED value.,CNc1cc(C(=O)N2C[C@H](c3cccc(OC)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)ccn1,0.8249577333776982
65296,Please optimize the molecule COC(=O)C1CCN(c2ncnc(N3CCN(CCO)CC3)c2N)CC1 to have a higher QED value.,COC(=O)C1CCN(c2ncnc(N3CCN(CCO)CC3)c2N)CC1,0.672366898216682
59624,Optimize the molecule Cc1ccc2[nH+]c3c(c(C(=O)[O-])c2c1)C[C@H](C)CC3 to have a lower QED value.,Cc1ccc2[nH+]c3c(c(C(=O)[O-])c2c1)C[C@H](C)CC3,0.7741322489878711
170387,Please modify the molecule COc1ccc(Cl)cc1CNC(=O)c1nc2ccccc2c(=O)[nH]1 to increase its QED value.,COc1ccc(Cl)cc1CNC(=O)c1nc2ccccc2c(=O)[nH]1,0.762025908846282
41756,Please modify the molecule CCc1c[nH+]c(N)nc1N[C@H](C)c1nnc(C(C)C)o1 to increase its QED value.,CCc1c[nH+]c(N)nc1N[C@H](C)c1nnc(C(C)C)o1,0.8619256761530192
69164,Optimize the molecule Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)s2)CC1=O to have a lower QED value.,Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCCN3C(=O)c4ccccc4C3=O)s2)CC1=O,0.5093562171780732
171683,Please optimize the molecule Cc1ccccc1CNC(=O)c1cc(C)c(C#CCO)s1 to have a lower QED value.,Cc1ccccc1CNC(=O)c1cc(C)c(C#CCO)s1,0.8560791831368973
71813,Modify the molecule Cc1nn(CCO)c(C)c1C1=N[C@@H]2C(=N1)C=NN2Cc1cccc(Cl)c1 to have a higher QED value.,Cc1nn(CCO)c(C)c1C1=N[C@@H]2C(=N1)C=NN2Cc1cccc(Cl)c1,0.8756569940037439
169248,Please modify the molecule Cc1nn(C)cc1[C@H]1Nc2ccccc2C(=O)N1c1ccc(Cl)cc1 to increase its QED value.,Cc1nn(C)cc1[C@H]1Nc2ccccc2C(=O)N1c1ccc(Cl)cc1,0.7532629747032237
87006,Please modify the molecule O=C(Nn1cnc2ccccc21)c1cccc(F)c1 to increase its QED value.,O=C(Nn1cnc2ccccc21)c1cccc(F)c1,0.7645875425394133
41585,Please optimize the molecule CC(C)(O)CSCCNC(=O)N1CC[C@@H]2CCCC[C@@H]21 to have a higher QED value.,CC(C)(O)CSCCNC(=O)N1CC[C@@H]2CCCC[C@@H]21,0.7669625730419481
80326,Please modify the molecule COc1ccc(C(=O)NC(=O)CN2C[C@H](C)S[C@H](C)C2)cc1 to increase its QED value.,COc1ccc(C(=O)NC(=O)CN2C[C@H](C)S[C@H](C)C2)cc1,0.91551499191805
134923,Modify the molecule O=C(c1cccc([N+](=O)[O-])c1)N(CC[NH+]1CCOCC1)c1nc2c(Cl)cccc2s1 to decrease its QED value.,O=C(c1cccc([N+](=O)[O-])c1)N(CC[NH+]1CCOCC1)c1nc2c(Cl)cccc2s1,0.46268042605442117
229590,Please optimize the molecule O=C(NC1C[C@@H]2CC[C@H](C1)[NH+]2CCc1ccccc1)C1CCC1 to have a lower QED value.,O=C(NC1C[C@@H]2CC[C@H](C1)[NH+]2CCc1ccccc1)C1CCC1,0.8526314964051342
104333,Modify the molecule CC[C@H](c1ccccc1)[S@@](=O)Cc1nc(-c2cccs2)no1 to have a higher QED value.,CC[C@H](c1ccccc1)[S@@](=O)Cc1nc(-c2cccs2)no1,0.678703097657541
144136,Modify the molecule O=C(NCc1coc(-c2ccccc2)n1)[C@H]1SCCc2sccc21 to increase its QED value.,O=C(NCc1coc(-c2ccccc2)n1)[C@H]1SCCc2sccc21,0.766137895514545
243699,Modify the molecule O=C(NCc1cc2ccccc2[nH]1)c1cnc([C@@H]2CCCO2)s1 to have a higher QED value.,O=C(NCc1cc2ccccc2[nH]1)c1cnc([C@@H]2CCCO2)s1,0.7715348097455388
204591,Please optimize the molecule CCC[C@@](O)(C=C(C)C)c1ccccc1 to have a lower QED value.,CCC[C@@](O)(C=C(C)C)c1ccccc1,0.7422997797836626
124491,Please modify the molecule CCOC(=O)NNC(=O)c1cc2c(C)nn(C)c2s1 to decrease its QED value.,CCOC(=O)NNC(=O)c1cc2c(C)nn(C)c2s1,0.8138066769131136
206527,Modify the molecule COc1cc([C@@H]2Nc3ccc(OC(C)C)cc3[C@H]3C=CC[C@@H]32)ccc1OC(C)=O to decrease its QED value.,COc1cc([C@@H]2Nc3ccc(OC(C)C)cc3[C@H]3C=CC[C@@H]32)ccc1OC(C)=O,0.4279635054543194
25535,Please modify the molecule CC(C)(C)[C@@H]1CCC(=O)[C@H](CCC(F)(F)F)C1 to decrease its QED value.,CC(C)(C)[C@@H]1CCC(=O)[C@H](CCC(F)(F)F)C1,0.7112628974268168
27275,Please optimize the molecule O=C(c1ccco1)N1CC[NH+]([C@H]2CCC[C@H](C3CC3)C2)CC1 to have a lower QED value.,O=C(c1ccco1)N1CC[NH+]([C@H]2CCC[C@H](C3CC3)C2)CC1,0.920679017983748
78303,Please optimize the molecule C=CC[NH2+]Cc1nc(Cc2cccc(F)c2)no1 to have a higher QED value.,C=CC[NH2+]Cc1nc(Cc2cccc(F)c2)no1,0.6137980768948976
4871,Modify the molecule C[C@@H](CNC(=O)NCC[C@@H](C)O)Oc1cccc(Cl)c1 to increase its QED value.,C[C@@H](CNC(=O)NCC[C@@H](C)O)Oc1cccc(Cl)c1,0.7226253748265588
198197,Modify the molecule CCOc1ccc(CNC(=O)N(C)Cc2ccc(Cl)nc2)cc1OC to have a higher QED value.,CCOc1ccc(CNC(=O)N(C)Cc2ccc(Cl)nc2)cc1OC,0.7647531890513211
17842,Optimize the molecule C=CCNC(=O)/C(C#N)=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 to have a higher QED value.,C=CCNC(=O)/C(C#N)=C/c1cccn1-c1ccc([N+](=O)[O-])cc1,0.2902345707655043
4473,Modify the molecule O=C1NCCCC[C@@H]1c1cccc(OCc2ccccc2)c1 to have a lower QED value.,O=C1NCCCC[C@@H]1c1cccc(OCc2ccccc2)c1,0.9347249708877674
186094,Modify the molecule CN(CCN(C)c1ccccc1)C(=O)c1ccc(N2CCC(O)CC2)cc1 to have a higher QED value.,CN(CCN(C)c1ccccc1)C(=O)c1ccc(N2CCC(O)CC2)cc1,0.852884012116678
13681,Please optimize the molecule Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(I)cc1 to have a higher QED value.,Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(I)cc1,0.32411556300167715
155077,Modify the molecule Cc1n[nH]c2ncc(NC(=O)c3cc(F)c([N+](=O)[O-])cc3F)cc12 to increase its QED value.,Cc1n[nH]c2ncc(NC(=O)c3cc(F)c([N+](=O)[O-])cc3F)cc12,0.5648584587155633
243372,Modify the molecule Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 to have a lower QED value.,Cc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1,0.7149055947582321
168307,Modify the molecule CNC(=O)c1ncoc1-c1cccc(C(F)(F)F)c1 to decrease its QED value.,CNC(=O)c1ncoc1-c1cccc(C(F)(F)F)c1,0.9123985999982518
172486,Please optimize the molecule O=C1CC[C@@H](Cn2c(CCCl)nc3cccnc32)N1 to have a lower QED value.,O=C1CC[C@@H](Cn2c(CCCl)nc3cccnc32)N1,0.8622782615843276
88796,Please optimize the molecule CCc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3ccc(C)nc32)c1 to have a lower QED value.,CCc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3ccc(C)nc32)c1,0.42306063699922014
193820,Modify the molecule Cc1ccccc1NC(=O)[C@H](SC[C@@H](C)CO)C(C)C to decrease its QED value.,Cc1ccccc1NC(=O)[C@H](SC[C@@H](C)CO)C(C)C,0.8110493810501727
245902,Modify the molecule C[C@@H]([NH2+]CC1(C)CCC1)c1ccc2c(c1)OCCO2 to have a lower QED value.,C[C@@H]([NH2+]CC1(C)CCC1)c1ccc2c(c1)OCCO2,0.9031499328591323
67920,Please modify the molecule Cc1ccc(OC(=O)[C@@H]2CCCN2C(=O)c2ccccn2)cc1C to decrease its QED value.,Cc1ccc(OC(=O)[C@@H]2CCCN2C(=O)c2ccccn2)cc1C,0.6432669721387771
61185,Modify the molecule O=C([C@H]1COc2ccccc2O1)N1CCC[C@H](n2cc[nH+]c2)C1 to increase its QED value.,O=C([C@H]1COc2ccccc2O1)N1CCC[C@H](n2cc[nH+]c2)C1,0.8395285710130033
119653,Modify the molecule C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccccc1Cl to decrease its QED value.,C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccccc1Cl,0.45831237373215866
184881,Modify the molecule CCCn1ccnc(N2CCc3ccc(N)cc3C2)c1=O to have a lower QED value.,CCCn1ccnc(N2CCc3ccc(N)cc3C2)c1=O,0.872923148751057
26110,Please modify the molecule C[C@@H](NC(=O)[C@@H](C)[NH+]1CCCCCC1)c1ccc(NC(N)=O)cc1 to increase its QED value.,C[C@@H](NC(=O)[C@@H](C)[NH+]1CCCCCC1)c1ccc(NC(N)=O)cc1,0.6523040309182875
18649,Modify the molecule O=C(c1cc2sccc2s1)N1CC[NH2+]CC1 to have a higher QED value.,O=C(c1cc2sccc2s1)N1CC[NH2+]CC1,0.8080465558579382
124482,Please optimize the molecule COc1cccc(CNC(=O)[C@]2(C)CCCN(S(=O)(=O)c3cc(C)c(C)cc3C)C2)c1 to have a higher QED value.,COc1cccc(CNC(=O)[C@]2(C)CCCN(S(=O)(=O)c3cc(C)c(C)cc3C)C2)c1,0.7366959287676075
207677,Modify the molecule COC(=O)c1nscc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC to decrease its QED value.,COC(=O)c1nscc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC,0.4269900318683405
205031,Please optimize the molecule CCC(=O)N1CCC[NH+]([C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1 to have a higher QED value.,CCC(=O)N1CCC[NH+]([C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1,0.8608287838637647
127044,Please modify the molecule Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccco2)c1 to decrease its QED value.,Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccco2)c1,0.46169918762050055
36771,Please modify the molecule Cc1nn(Cc2ccc(F)cc2)c(Cl)c1CN1CCN(C(=O)[C@H](C)O)CC1 to decrease its QED value.,Cc1nn(Cc2ccc(F)cc2)c(Cl)c1CN1CCN(C(=O)[C@H](C)O)CC1,0.8428101306003054
1595,Please modify the molecule CC[C@@H]([NH2+]CCCC(C)(C)C)c1cnn(C)c1 to increase its QED value.,CC[C@@H]([NH2+]CCCC(C)(C)C)c1cnn(C)c1,0.7579881927602948
16146,Please optimize the molecule CCC[NH+]1CC[C@H](CNc2cc[nH+]c(CN3CCN(C(C)=O)CC3)c2)C1 to have a lower QED value.,CCC[NH+]1CC[C@H](CNc2cc[nH+]c(CN3CCN(C(C)=O)CC3)c2)C1,0.712689787247814
69451,Modify the molecule Cc1n[nH]c(C)c1C[C@H](C)C(=O)Nc1cccc(COC(C)C)c1 to decrease its QED value.,Cc1n[nH]c(C)c1C[C@H](C)C(=O)Nc1cccc(COC(C)C)c1,0.8123629231262622
238024,Modify the molecule CN(Cc1nccs1)C(=O)c1cccc2cn[nH]c12 to increase its QED value.,CN(Cc1nccs1)C(=O)c1cccc2cn[nH]c12,0.7953996081178374
55160,Please optimize the molecule CS[C@H]1CC[C@@H](NC(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)C1 to have a lower QED value.,CS[C@H]1CC[C@@H](NC(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)C1,0.9006192362720971
119163,Modify the molecule COc1ccc(Nc2c(Cc3ccccc3)c(C)nc3ncnn23)c(OC)c1 to have a lower QED value.,COc1ccc(Nc2c(Cc3ccccc3)c(C)nc3ncnn23)c(OC)c1,0.5527829827003214
38139,Please optimize the molecule CC[NH2+][C@@H](CC)[C@H]1CCCS(=O)(=O)C1 to have a lower QED value.,CC[NH2+][C@@H](CC)[C@H]1CCCS(=O)(=O)C1,0.7342478923322733
87712,Modify the molecule CC(C)Cc1nnc(NC(=O)[C@@]2(C)Sc3ccccc3NC2=O)s1 to increase its QED value.,CC(C)Cc1nnc(NC(=O)[C@@]2(C)Sc3ccccc3NC2=O)s1,0.8162856197104346
127429,Modify the molecule N#CCCN(C(=O)c1ccccc1Cl)C1CCCCC1 to have a higher QED value.,N#CCCN(C(=O)c1ccccc1Cl)C1CCCCC1,0.840151893243005
14449,Please modify the molecule O=C(Cc1ccccc1CNC(=O)c1cc2c(ccc3ncccc32)s1)NC1CCCC1 to decrease its QED value.,O=C(Cc1ccccc1CNC(=O)c1cc2c(ccc3ncccc32)s1)NC1CCCC1,0.4414558628955191
231450,Modify the molecule CSc1ccc(-c2ncc(C(=O)[O-])c(=O)[nH]2)cc1 to have a higher QED value.,CSc1ccc(-c2ncc(C(=O)[O-])c(=O)[nH]2)cc1,0.8140660401184325
235585,Modify the molecule COc1ccc2nc(N3CC(C(=O)Nc4ccc5sc(C)nc5c4)C3)sc2c1 to decrease its QED value.,COc1ccc2nc(N3CC(C(=O)Nc4ccc5sc(C)nc5c4)C3)sc2c1,0.5433604122314454
91445,Please optimize the molecule O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1 to have a lower QED value.,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)[C@H]2CC(=O)N(C3CCCC3)C2)c1,0.6812279879358415
106516,Modify the molecule Fc1cc(Br)ccc1NC(=S)NCc1cccs1 to decrease its QED value.,Fc1cc(Br)ccc1NC(=S)NCc1cccs1,0.8180652101252486
84700,Modify the molecule CC(C)COc1ncc(CNC(=O)NNc2cncc(Cl)n2)cc1Cl to have a higher QED value.,CC(C)COc1ncc(CNC(=O)NNc2cncc(Cl)n2)cc1Cl,0.633712956163506
201811,Please modify the molecule O=C(c1scnc1C1CC1)N1CCC(c2nc3ccccc3o2)CC1 to decrease its QED value.,O=C(c1scnc1C1CC1)N1CCC(c2nc3ccccc3o2)CC1,0.7085655588318327
10136,Optimize the molecule CC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3cccc4cccnc34)cc12 to have a higher QED value.,CC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3cccc4cccnc34)cc12,0.5110044797333093
217230,Please modify the molecule CCOC(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1 to increase its QED value.,CCOC(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])CC1,0.6254322675011346
70757,Modify the molecule N=C1NC(=O)/C(=C\c2ccc(OCc3cccc(Cl)c3)cc2)S1 to decrease its QED value.,N=C1NC(=O)/C(=C\c2ccc(OCc3cccc(Cl)c3)cc2)S1,0.8221219241871711
205226,Modify the molecule CNc1nc(C)nc(-c2ccc(Cl)s2)c1C to decrease its QED value.,CNc1nc(C)nc(-c2ccc(Cl)s2)c1C,0.8900190872117385
214547,Optimize the molecule Cc1ccc(/C=C/CC(=O)N2CCC(N3CCCC3=O)CC2)cc1 to have a higher QED value.,Cc1ccc(/C=C/CC(=O)N2CCC(N3CCCC3=O)CC2)cc1,0.8532248181943206
198203,Modify the molecule C[NH2+][C@H](C)c1ccnc(Oc2ccc([N+](=O)[O-])cc2F)c1 to have a lower QED value.,C[NH2+][C@H](C)c1ccnc(Oc2ccc([N+](=O)[O-])cc2F)c1,0.6760902239607641
193920,Modify the molecule Cc1ccc(C)c(NC(=O)[C@@H](C)[S@@](=O)Cc2nccn2C(F)F)c1 to have a lower QED value.,Cc1ccc(C)c(NC(=O)[C@@H](C)[S@@](=O)Cc2nccn2C(F)F)c1,0.8655855428649817
238594,Modify the molecule COCc1ccccc1CNC(=O)C[NH+]1CCC[C@H]([C@@H](C)O)C1 to have a higher QED value.,COCc1ccccc1CNC(=O)C[NH+]1CCC[C@H]([C@@H](C)O)C1,0.6686531260632237
218788,Modify the molecule CCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@H]2C(=O)Nc1ccccc1CC to decrease its QED value.,CCSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@H]2C(=O)Nc1ccccc1CC,0.8439820066777475
196269,Please modify the molecule CC[C@](C)([C@@H](O)Cc1ccc(F)cc1Br)[NH+]1CCCC1 to decrease its QED value.,CC[C@](C)([C@@H](O)Cc1ccc(F)cc1Br)[NH+]1CCCC1,0.8413812396361283
124453,Please optimize the molecule C[C@@]1(Cc2ccccc2)CC[NH2+]C[C@@H]1c1ccc(F)cc1 to have a higher QED value.,C[C@@]1(Cc2ccccc2)CC[NH2+]C[C@@H]1c1ccc(F)cc1,0.8915993580109517
192348,Modify the molecule Cc1sc2nc(SCC(=O)N(CC#N)c3ccccc3)n(C)c(=O)c2c1C to have a higher QED value.,Cc1sc2nc(SCC(=O)N(CC#N)c3ccccc3)n(C)c(=O)c2c1C,0.3744075533678385
100214,Modify the molecule CCC1(CC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O to have a higher QED value.,CCC1(CC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O,0.6769379053885484
208415,Please modify the molecule Cc1cccc(Cc2cnc(NC(=O)C[NH+]3CCC[C@H]3CO)s2)c1 to increase its QED value.,Cc1cccc(Cc2cnc(NC(=O)C[NH+]3CCC[C@H]3CO)s2)c1,0.731622443267432
153616,Modify the molecule CCN1C(=O)c2ccc(-c3ccc(/C=C4\C(=O)NN(c5ccc(Cl)c(Cl)c5)C4=O)o3)cc2C1=O to decrease its QED value.,CCN1C(=O)c2ccc(-c3ccc(/C=C4\C(=O)NN(c5ccc(Cl)c(Cl)c5)C4=O)o3)cc2C1=O,0.32943980994940086
45236,Modify the molecule Cn1ccnc1S/C=C\C(=O)c1ccc(Br)cc1 to have a lower QED value.,Cn1ccnc1S/C=C\C(=O)c1ccc(Br)cc1,0.48910706045344093
87698,Modify the molecule C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCC(N)=O)C1=O to have a lower QED value.,C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CCC(N)=O)C1=O,0.7687958249699964
165841,Please optimize the molecule CSCC(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 to have a lower QED value.,CSCC(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1,0.8290719050378811
9435,Optimize the molecule COc1cc(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc(OC)c1OC to have a lower QED value.,COc1cc(C(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc(OC)c1OC,0.79146708450825
129216,Optimize the molecule CCNc1ncc(S(=O)(=O)N[C@H]2CCCC2(C)C)cc1Cl to have a lower QED value.,CCNc1ncc(S(=O)(=O)N[C@H]2CCCC2(C)C)cc1Cl,0.869630700637276
95809,Optimize the molecule Cc1cccc(NC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)c1Cl to have a lower QED value.,Cc1cccc(NC(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)c1Cl,0.6559192648978048
224125,Please modify the molecule CCCN(CCC)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F to increase its QED value.,CCCN(CCC)C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F,0.7352185234271676
111895,Please modify the molecule C[C@H](NC(=O)c1cc(COc2ccccc2)[nH]n1)c1ccncn1 to decrease its QED value.,C[C@H](NC(=O)c1cc(COc2ccccc2)[nH]n1)c1ccncn1,0.7256987595851192
139628,Optimize the molecule Cn1c(=O)c2[nH]c(CN3CCOC[C@@H]3CCO)nc2n(C)c1=O to have a lower QED value.,Cn1c(=O)c2[nH]c(CN3CCOC[C@@H]3CCO)nc2n(C)c1=O,0.7126193764909972
185975,Optimize the molecule COc1ccc([C@@H](C)N(C)S(=O)(=O)c2ccc3c(c2)CCO3)cc1 to have a higher QED value.,COc1ccc([C@@H](C)N(C)S(=O)(=O)c2ccc3c(c2)CCO3)cc1,0.8342248934272096
219774,Modify the molecule CSc1ccc(NC(=O)C(=O)N[C@@H]2c3ccccc3C[C@H]2C)cc1F to increase its QED value.,CSc1ccc(NC(=O)C(=O)N[C@@H]2c3ccccc3C[C@H]2C)cc1F,0.6517721821053646
243883,Modify the molecule Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)ONC(=[NH2+])c2ccccc2)cc1 to have a higher QED value.,Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)ONC(=[NH2+])c2ccccc2)cc1,0.4198415068063776
109271,Please modify the molecule O=C(CCc1cccc(F)c1)Nc1ccc(N2CCCC2)nc1 to decrease its QED value.,O=C(CCc1cccc(F)c1)Nc1ccc(N2CCCC2)nc1,0.9200481349291099
185263,Modify the molecule CN1CCN(C(=O)c2nccnc2N)c2cc(F)ccc21 to have a lower QED value.,CN1CCN(C(=O)c2nccnc2N)c2cc(F)ccc21,0.8551863360145588
117052,Please optimize the molecule CCN(C(=O)c1sc(NC(=O)c2ccco2)cc1C)[C@@H](C)C(C)C to have a lower QED value.,CCN(C(=O)c1sc(NC(=O)c2ccco2)cc1C)[C@@H](C)C(C)C,0.840943932169345
164468,Modify the molecule CCOc1cc(C#N)cc([N+](=O)[O-])c1[O-] to increase its QED value.,CCOc1cc(C#N)cc([N+](=O)[O-])c1[O-],0.5419389491509552
126047,Please modify the molecule COc1ccc([C@H]2C[C@@H](C)[NH+](Cc3ccccc3OCC(=O)N(C)C)C2)cc1 to increase its QED value.,COc1ccc([C@H]2C[C@@H](C)[NH+](Cc3ccccc3OCC(=O)N(C)C)C2)cc1,0.7965671478128482
108028,Modify the molecule CC[C@@H]([NH3+])[C@H](CC(C)C)c1ccccc1 to have a higher QED value.,CC[C@@H]([NH3+])[C@H](CC(C)C)c1ccccc1,0.7670280461625024
33552,Please modify the molecule CN(C(=O)c1cccc(C[S@](C)=O)c1)[C@@H]1CCS(=O)(=O)C1 to increase its QED value.,CN(C(=O)c1cccc(C[S@](C)=O)c1)[C@@H]1CCS(=O)(=O)C1,0.8199590511934044
94022,Please modify the molecule C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)C[C@H](C)O1 to increase its QED value.,C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)C[C@H](C)O1,0.8408284244255383
82562,Optimize the molecule Cc1cc(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(-n2nc(C)cc2C)n1 to have a higher QED value.,Cc1cc(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(-n2nc(C)cc2C)n1,0.7481207052916184
85801,Please optimize the molecule Cc1ccc(F)cc1NC(=O)c1nn(C)cc1C(=O)[O-] to have a higher QED value.,Cc1ccc(F)cc1NC(=O)c1nn(C)cc1C(=O)[O-],0.8830865073796159
143687,Please optimize the molecule CCCCCC(=O)NCc1cccs1 to have a higher QED value.,CCCCCC(=O)NCc1cccs1,0.7201244152310693
142527,Please modify the molecule Cc1ccc(C[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1 to increase its QED value.,Cc1ccc(C[NH+](C)[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1,0.6974968467104778
226056,Optimize the molecule CCc1nn(C)cc1CNC(=O)c1cc2c(C(C)C)nn(C)c2s1 to have a lower QED value.,CCc1nn(C)cc1CNC(=O)c1cc2c(C(C)C)nn(C)c2s1,0.7730064336612809
157986,Modify the molecule Cc1cc(C(=O)N2C[C@H](C(=O)NC(C)C)[C@@H](c3ccnc(N4CCCCC4)n3)C2)on1 to have a lower QED value.,Cc1cc(C(=O)N2C[C@H](C(=O)NC(C)C)[C@@H](c3ccnc(N4CCCCC4)n3)C2)on1,0.7809554860082594
151753,Modify the molecule Cc1ccc(NC(=O)CNc2ccc(C(=O)N3CCCC3)cc2)c(C)c1 to increase its QED value.,Cc1ccc(NC(=O)CNc2ccc(C(=O)N3CCCC3)cc2)c(C)c1,0.8652938894030198
68412,Optimize the molecule CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)c(F)c1 to have a lower QED value.,CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)c(F)c1,0.8365994644857809
100832,Modify the molecule CC(C)Oc1ccc(NC(=O)N[C@@H](CCO)c2cccs2)c(F)c1 to decrease its QED value.,CC(C)Oc1ccc(NC(=O)N[C@@H](CCO)c2cccs2)c(F)c1,0.7072202812868921
190547,Modify the molecule C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2coc(-c3cccs3)n2)C1=O to have a lower QED value.,C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2coc(-c3cccs3)n2)C1=O,0.6832003381558808
53599,Please modify the molecule CCOc1ccc(CN2CCN(C(=O)NCc3ncoc3C)CC2)cc1 to increase its QED value.,CCOc1ccc(CN2CCN(C(=O)NCc3ncoc3C)CC2)cc1,0.8586126468940698
191733,Modify the molecule CC(C)c1cc(C(=O)Nc2ccc3nc(C4CC4)oc3c2)on1 to decrease its QED value.,CC(C)c1cc(C(=O)Nc2ccc3nc(C4CC4)oc3c2)on1,0.7851578617363503
142565,Optimize the molecule Cc1cc(C)cc(C(=O)NCC(=O)N2CCOC(C)(C)C2)c1 to have a lower QED value.,Cc1cc(C)cc(C(=O)NCC(=O)N2CCOC(C)(C)C2)c1,0.923919676198658
91779,Modify the molecule C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NNC(=O)c2cc(F)ccc2Br)C1 to decrease its QED value.,C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NNC(=O)c2cc(F)ccc2Br)C1,0.5729374407467186
48261,Please modify the molecule COc1ccc([C@H](C)[C@H](C)[NH2+]C[C@H](O)C2CCCC2)cc1 to increase its QED value.,COc1ccc([C@H](C)[C@H](C)[NH2+]C[C@H](O)C2CCCC2)cc1,0.8098430577303503
106140,Optimize the molecule Cc1cccc(-n2ccnc2SC[C@@H](O)c2c(F)cccc2F)c1 to have a higher QED value.,Cc1cccc(-n2ccnc2SC[C@@H](O)c2c(F)cccc2F)c1,0.7007299921150538
189804,Please optimize the molecule CC[C@H](C)[C@H]1NN=C2CC[NH+](Cc3ccc(Sc4ncn[nH]4)o3)C[C@H]21 to have a higher QED value.,CC[C@H](C)[C@H]1NN=C2CC[NH+](Cc3ccc(Sc4ncn[nH]4)o3)C[C@H]21,0.7229030637785739
66792,Modify the molecule C[C@@H]1[NH2+][C@H](C)CC[C@@H]1NC(=O)c1ccccc1O to increase its QED value.,C[C@@H]1[NH2+][C@H](C)CC[C@@H]1NC(=O)c1ccccc1O,0.7193059571339734
160117,Modify the molecule Cc1nc(-c2ccsc2)ccc1C(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C to decrease its QED value.,Cc1nc(-c2ccsc2)ccc1C(=O)N1CC[C@@H]2CC[C@H](C1)[NH+]2C,0.9065424513360983
63225,Please modify the molecule Cc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1I to increase its QED value.,Cc1ccc(C(=O)NC(=S)Nc2ccccc2Br)cc1I,0.4973711187761932
158119,Optimize the molecule O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1ccccc1 to have a higher QED value.,O=C(NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1ccccc1,0.7587533838579095
131862,Please modify the molecule O=C(CCN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O)N1CCCCC1 to decrease its QED value.,O=C(CCN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O)N1CCCCC1,0.745084990011312
21664,Optimize the molecule Cc1cc(C(=O)Cn2c(-c3ccccc3)noc2=O)c(C)n1Cc1ccccc1 to have a lower QED value.,Cc1cc(C(=O)Cn2c(-c3ccccc3)noc2=O)c(C)n1Cc1ccccc1,0.4712988853176286
634,Please optimize the molecule CCN(CCO)C(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1 to have a higher QED value.,CCN(CCO)C(=O)Nc1cccc(C(=O)Nc2cccc(C#N)c2)c1,0.7429534655514533
56237,Please modify the molecule CCCN[C@H](C[NH+](C)C)c1cc(C)cc(F)c1 to decrease its QED value.,CCCN[C@H](C[NH+](C)C)c1cc(C)cc(F)c1,0.7652214152546237
14184,Please modify the molecule O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1 to increase its QED value.,O=S(=O)(c1ccc(Cl)s1)N1CCCN(S(=O)(=O)c2ccc(Cl)s2)CC1,0.7011044951326926
111963,Modify the molecule O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 to increase its QED value.,O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12,0.3277893834131002
247318,Optimize the molecule C[C@@H](C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1)[NH+](C)C to have a lower QED value.,C[C@@H](C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1)[NH+](C)C,0.8505908160876399
224831,Optimize the molecule COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)cs2)c1 to have a higher QED value.,COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)cs2)c1,0.39595341658167127
72076,Optimize the molecule O=C1CNC(=S)N1c1ccc(OC(F)(F)F)cc1 to have a lower QED value.,O=C1CNC(=S)N1c1ccc(OC(F)(F)F)cc1,0.8364281557620772
32002,Please modify the molecule C[C@@H](N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(N2CCOC2=O)cc1 to decrease its QED value.,C[C@@H](N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(N2CCOC2=O)cc1,0.8632116919196289
66041,Please modify the molecule CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 to decrease its QED value.,CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(F)cc2F)cc1,0.8547519511286634
149960,Modify the molecule CCCN([C@@H]1CSCCC1(C)C)[C@@H]1CCC[NH2+]C1 to have a lower QED value.,CCCN([C@@H]1CSCCC1(C)C)[C@@H]1CCC[NH2+]C1,0.8431528397135947
145153,Please optimize the molecule O=C(COc1cccc(Cl)c1)N/N=C/c1cc2ccccc2nc1Cl to have a lower QED value.,O=C(COc1cccc(Cl)c1)N/N=C/c1cc2ccccc2nc1Cl,0.41604931797860595
122053,Optimize the molecule CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2)sc2ccccc12 to have a lower QED value.,CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2)sc2ccccc12,0.6506237364823979
165553,Modify the molecule O=C(NCc1cc[nH+]c(N2CCCC2)c1)Nc1cnn(CC(F)F)c1 to have a lower QED value.,O=C(NCc1cc[nH+]c(N2CCCC2)c1)Nc1cnn(CC(F)F)c1,0.8343469599159157
152305,Please modify the molecule O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 to decrease its QED value.,O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1,0.22329782739915313
31110,Modify the molecule CCc1[nH]c([C@H]2C[NH+](C)C[C@@H]2C(=O)N2CCCC2)c(C)[nH+]1 to decrease its QED value.,CCc1[nH]c([C@H]2C[NH+](C)C[C@@H]2C(=O)N2CCCC2)c(C)[nH+]1,0.7789187784495547
223575,Please modify the molecule COc1cc(F)c(NC(=O)[C@@H]2COc3ccc(F)cc3C2)cc1OC to decrease its QED value.,COc1cc(F)c(NC(=O)[C@@H]2COc3ccc(F)cc3C2)cc1OC,0.9211713351560272
233448,Optimize the molecule Cc1nc(-c2ccc(NC[C@H]3CC[C@@H](C(=O)N(C)C)O3)nc2)[nH]c(=O)c1C to have a lower QED value.,Cc1nc(-c2ccc(NC[C@H]3CC[C@@H](C(=O)N(C)C)O3)nc2)[nH]c(=O)c1C,0.8260825383046494
122752,Optimize the molecule O=C(N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1)c1ncccn1 to have a higher QED value.,O=C(N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1)c1ncccn1,0.7761689153288918
35008,Optimize the molecule CCOc1ccc(CC(=O)Nc2ccc(OC)nc2)cc1 to have a lower QED value.,CCOc1ccc(CC(=O)Nc2ccc(OC)nc2)cc1,0.8865702709030535
84951,Optimize the molecule CC/C(=C/C(=O)Nc1ccc(CS(C)(=O)=O)cc1)c1ccccc1 to have a lower QED value.,CC/C(=C/C(=O)Nc1ccc(CS(C)(=O)=O)cc1)c1ccccc1,0.814204595725195
4103,Modify the molecule COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1cc(C)nc2c1cnn2C(C)C to have a higher QED value.,COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1cc(C)nc2c1cnn2C(C)C,0.6579650908690516
18660,Please modify the molecule CCc1c(N)nnn1C[C@@H]1CSc2ccccc21 to increase its QED value.,CCc1c(N)nnn1C[C@@H]1CSc2ccccc21,0.919782647806243
175722,Modify the molecule Cc1ccc(S[C@H]2C[C@H](C)OC2=O)c(C)c1 to have a higher QED value.,Cc1ccc(S[C@H]2C[C@H](C)OC2=O)c(C)c1,0.7380445931379576
155319,Please modify the molecule COc1ccc(C)cc1NC(=O)C(=O)NCc1cc[nH+]c(N(C)C)c1 to decrease its QED value.,COc1ccc(C)cc1NC(=O)C(=O)NCc1cc[nH+]c(N(C)C)c1,0.7974924157639378
236907,Optimize the molecule Cc1cnc2n(c1=O)C[C@@H](C(=O)N1CCNC(=O)C1)CS2 to have a lower QED value.,Cc1cnc2n(c1=O)C[C@@H](C(=O)N1CCNC(=O)C1)CS2,0.6889712602906816
81411,Please modify the molecule O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)c1ccccc1 to increase its QED value.,O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)c1ccccc1,0.7639322323502776
80897,Modify the molecule CC[C@@H]1CCC[C@H]([C@H]([NH3+])c2cccc(OC(C)C)c2)C1 to have a higher QED value.,CC[C@@H]1CCC[C@H]([C@H]([NH3+])c2cccc(OC(C)C)c2)C1,0.8676210302122104
162524,Optimize the molecule Cc1nc(C[NH+](C)CCCc2n[nH]c(N)c2C#N)nc2ccccc12 to have a lower QED value.,Cc1nc(C[NH+](C)CCCc2n[nH]c(N)c2C#N)nc2ccccc12,0.6157412421884525
244439,Modify the molecule Cc1ccc([C@@H]([NH3+])[C@@H]2CN(C(C)C)CCO2)cc1 to increase its QED value.,Cc1ccc([C@@H]([NH3+])[C@@H]2CN(C(C)C)CCO2)cc1,0.8790911081730836
42866,Modify the molecule COCCN(Cc1ccsc1)S(=O)(=O)c1ccc(F)cc1F to have a higher QED value.,COCCN(Cc1ccsc1)S(=O)(=O)c1ccc(F)cc1F,0.7736976581120696
239490,Please modify the molecule O=C(NCc1cccs1)N1CCN(c2nc3ccc(F)cc3s2)CC1 to increase its QED value.,O=C(NCc1cccs1)N1CCN(c2nc3ccc(F)cc3s2)CC1,0.7607728569227886
144670,Modify the molecule O=C([O-])[C@H](F)SCC1CCCC1 to have a higher QED value.,O=C([O-])[C@H](F)SCC1CCCC1,0.6640464012561714
64530,Please optimize the molecule CC[C@@H](C)N1C(=O)c2ccc(C(=O)Nc3nnc(C(C)C)s3)cc2C1=O to have a lower QED value.,CC[C@@H](C)N1C(=O)c2ccc(C(=O)Nc3nnc(C(C)C)s3)cc2C1=O,0.8130594834882507
182863,Please optimize the molecule Cn1cc([C@@](C)(O)C/[NH+]=C/c2cc(Br)ccc2O)cn1 to have a lower QED value.,Cn1cc([C@@](C)(O)C/[NH+]=C/c2cc(Br)ccc2O)cn1,0.7017187037926301
77673,Please modify the molecule COc1cccc(COC(=O)CN(C)C(=O)c2ccccc2)c1 to decrease its QED value.,COc1cccc(COC(=O)CN(C)C(=O)c2ccccc2)c1,0.7690155607757889
248586,Modify the molecule CCNC(=O)NC(=O)C[NH+](C)CCOc1ccccc1 to increase its QED value.,CCNC(=O)NC(=O)C[NH+](C)CCOc1ccccc1,0.6259706042614396
169352,Optimize the molecule [NH3+]CCc1n[nH]c(C2CCCCC2)n1 to have a higher QED value.,[NH3+]CCc1n[nH]c(C2CCCCC2)n1,0.7426591933555036
66550,Optimize the molecule Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cnc2N2CCCC2)c(C)c1 to have a higher QED value.,Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cnc2N2CCCC2)c(C)c1,0.8500126435246943
22021,Please modify the molecule CC(=O)C1=C([O-])c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(Cl)cc1 to increase its QED value.,CC(=O)C1=C([O-])c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(Cl)cc1,0.6327715414273047
86246,Modify the molecule Cc1ccc(-c2noc(-c3cccn3CC(=O)NCc3cccc(C(F)(F)F)c3)n2)cc1 to decrease its QED value.,Cc1ccc(-c2noc(-c3cccn3CC(=O)NCc3cccc(C(F)(F)F)c3)n2)cc1,0.46535076463514297
143902,Optimize the molecule Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc(F)c1 to have a higher QED value.,Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cccc(F)c1,0.6376463526604438
16070,Please modify the molecule O=C(NC[C@H]1CC[C@@H](C(=O)[O-])O1)c1cccn1C1CC1 to increase its QED value.,O=C(NC[C@H]1CC[C@@H](C(=O)[O-])O1)c1cccn1C1CC1,0.8110326805450367
174980,Modify the molecule C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1 to increase its QED value.,C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1,0.7283224308734401
9559,Modify the molecule CCN(CC)C(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2)CC1 to decrease its QED value.,CCN(CC)C(=O)c1ccccc1NC(=O)N1CCN(c2ccccc2)CC1,0.8634419426667502
70774,Modify the molecule C[C@@H](CS(C)(=O)=O)N(C)C(=O)NCc1ccccc1C[NH+]1CCCC[C@H]1C to decrease its QED value.,C[C@@H](CS(C)(=O)=O)N(C)C(=O)NCc1ccccc1C[NH+]1CCCC[C@H]1C,0.7280027126360595
166040,Please optimize the molecule NC(=O)c1cccc(CS(=O)(=O)C[C@@H](O)Cn2cccn2)c1 to have a lower QED value.,NC(=O)c1cccc(CS(=O)(=O)C[C@@H](O)Cn2cccn2)c1,0.7414908866123516
4927,Please modify the molecule CC1=NN(C(=S)Cc2ccccc2)[C@@](C)(O)C1 to decrease its QED value.,CC1=NN(C(=S)Cc2ccccc2)[C@@](C)(O)C1,0.8160797876926985
6482,Optimize the molecule Cc1sc2nc(CS[C@H](C)C(=O)N(Cc3ccccn3)c3ccc(F)cc3)[nH]c(=O)c2c1C to have a lower QED value.,Cc1sc2nc(CS[C@H](C)C(=O)N(Cc3ccccn3)c3ccc(F)cc3)[nH]c(=O)c2c1C,0.4014680328050152
216438,Modify the molecule Cc1ccccc1-n1cc(CN(C)C(=O)[C@H]2CCCCC[NH+]2C)cn1 to decrease its QED value.,Cc1ccccc1-n1cc(CN(C)C(=O)[C@H]2CCCCC[NH+]2C)cn1,0.9177984879536975
84191,Please optimize the molecule CN(CC(=O)Nc1ccc(Oc2cccnc2)nc1)C(=O)c1ccccc1 to have a higher QED value.,CN(CC(=O)Nc1ccc(Oc2cccnc2)nc1)C(=O)c1ccccc1,0.7286708714251404
21642,Please modify the molecule C[C@H](NCc1cccc(N(C)C)[nH+]1)c1ccc(S(=O)(=O)N(C)C)cc1 to increase its QED value.,C[C@H](NCc1cccc(N(C)C)[nH+]1)c1ccc(S(=O)(=O)N(C)C)cc1,0.8125526124246792
221469,Modify the molecule CCOc1ccc2nc(NC(=O)c3cccc(NC(C)=O)c3)sc2c1 to decrease its QED value.,CCOc1ccc2nc(NC(=O)c3cccc(NC(C)=O)c3)sc2c1,0.7271424798775838
116441,Modify the molecule COc1ccc(F)c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c1 to decrease its QED value.,COc1ccc(F)c(NC(=O)c2ccc(COc3ccc(F)cc3)o2)c1,0.7087349633744768
97487,Modify the molecule COc1ccc([C@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@@H]32)cc1O to have a lower QED value.,COc1ccc([C@H]2Nc3ccc(Br)cc3[C@H]3C=CC[C@@H]32)cc1O,0.73016118210434
118604,Please optimize the molecule Cc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)nc1 to have a higher QED value.,Cc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)nc1,0.8572720093624504
120958,Modify the molecule O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nnc2ccccn12)c1cccs1 to have a lower QED value.,O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nnc2ccccn12)c1cccs1,0.3590021959285272
160992,Modify the molecule CC(=O)Nc1c(C)cc(NC(=O)NCC[C@@H](O)C(C)C)cc1C to decrease its QED value.,CC(=O)Nc1c(C)cc(NC(=O)NCC[C@@H](O)C(C)C)cc1C,0.6491874318373116
122832,Optimize the molecule CC[C@]1(c2ccc(OC[C@@H]3CCCO3)cc2)Nc2ccccc2C(=O)N1Cc1ccco1 to have a lower QED value.,CC[C@]1(c2ccc(OC[C@@H]3CCCO3)cc2)Nc2ccccc2C(=O)N1Cc1ccco1,0.5581475806423075
231067,Please optimize the molecule CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1 to have a higher QED value.,CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(Cc3ccccc3)CC2)s1,0.7717849534412478
1024,Please optimize the molecule O=C(/C=C/c1cc(Br)cs1)Nc1ccc(Cl)nn1 to have a lower QED value.,O=C(/C=C/c1cc(Br)cs1)Nc1ccc(Cl)nn1,0.8655049164696305
171206,Modify the molecule CC1CCN(C2=[NH+][C@H]3[C@@H](C([O-])=NC(=O)N3C)N2CCSc2nc3ccccc3[nH]2)CC1 to have a higher QED value.,CC1CCN(C2=[NH+][C@H]3[C@@H](C([O-])=NC(=O)N3C)N2CCSc2nc3ccccc3[nH]2)CC1,0.6292367338913057
89941,Modify the molecule CCOC(=O)c1cn([C@@H](C)c2cnn(C)c2)cc(Oc2ccccc2)c1=O to decrease its QED value.,CCOC(=O)c1cn([C@@H](C)c2cnn(C)c2)cc(Oc2ccccc2)c1=O,0.6257418482040541
204785,Modify the molecule [NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-] to decrease its QED value.,[NH3+][C@@H](Cc1cccc(O)c1)C(=O)[O-],0.581936268384502
91014,Please modify the molecule CC[C@H]([NH3+])c1ccc(O[C@H]2CCO[C@@]3(CCSC3)C2)cc1 to decrease its QED value.,CC[C@H]([NH3+])c1ccc(O[C@H]2CCO[C@@]3(CCSC3)C2)cc1,0.9301301887226513
48174,Please modify the molecule Cc1cc(C)c(NCc2cc(=O)n3cc(Cl)ccc3n2)c(C)c1 to decrease its QED value.,Cc1cc(C)c(NCc2cc(=O)n3cc(Cl)ccc3n2)c(C)c1,0.7936234201617798
83002,Modify the molecule C[C@@H](CS(C)(=O)=O)N(C)C(=O)N[C@H](c1ccccc1)c1ccccn1 to have a lower QED value.,C[C@@H](CS(C)(=O)=O)N(C)C(=O)N[C@H](c1ccccc1)c1ccccn1,0.8557336916995205
168955,Please modify the molecule C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)c1ccc(F)c(F)c1 to increase its QED value.,C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)c1ccc(F)c(F)c1,0.8924970946896698
167409,Optimize the molecule CC(C)(C)OC(=O)N1CCC(O)(c2ccccc2)CC1 to have a lower QED value.,CC(C)(C)OC(=O)N1CCC(O)(c2ccccc2)CC1,0.8583641288795618
154272,Please modify the molecule [O-]c1cc(CNc2ccc(F)cc2)nc2nc(-c3ccccc3)nn12 to increase its QED value.,[O-]c1cc(CNc2ccc(F)cc2)nc2nc(-c3ccccc3)nn12,0.6205803649635033
159709,Modify the molecule O=C(CCn1cc([N+](=O)[O-])cn1)NC1CCCCCC1 to have a higher QED value.,O=C(CCn1cc([N+](=O)[O-])cn1)NC1CCCCCC1,0.5072845257612875
31389,Modify the molecule COC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccccc2)nc2ccccc12 to decrease its QED value.,COC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccccc2)nc2ccccc12,0.732060377633784
107501,Optimize the molecule CCCc1cc(OCC(=O)[O-])nc(Nc2cccc(Cl)c2Cl)n1 to have a lower QED value.,CCCc1cc(OCC(=O)[O-])nc(Nc2cccc(Cl)c2Cl)n1,0.8215856076110786
14303,Please optimize the molecule COCC(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccc(F)cc1 to have a higher QED value.,COCC(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccc(F)cc1,0.7496594493351316
241549,Modify the molecule O=C([O-])CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 to decrease its QED value.,O=C([O-])CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1,0.7754502415198251
184238,Please optimize the molecule COc1cccc(C[NH+]2CCC(CN3CCCCC3=O)CC2)c1OC(C)C to have a lower QED value.,COc1cccc(C[NH+]2CCC(CN3CCCCC3=O)CC2)c1OC(C)C,0.7952068817448159
195176,Modify the molecule COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OC to decrease its QED value.,COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OC,0.7467001913421397
129529,Optimize the molecule O=C(c1nnc2ccccc2c1[O-])N1CCCC[C@@H]1CCc1ccccc1 to have a higher QED value.,O=C(c1nnc2ccccc2c1[O-])N1CCCC[C@@H]1CCc1ccccc1,0.7155359816703611
107780,Optimize the molecule CCCN(CC(C)(C)C[NH3+])[C@H](C)C#N to have a lower QED value.,CCCN(CC(C)(C)C[NH3+])[C@H](C)C#N,0.6885354649325239
112140,Optimize the molecule COc1ccc2c(c1)=[NH+]C(=O)[C@@H](CN(C)C(=O)CC(C)C)C=2 to have a higher QED value.,COc1ccc2c(c1)=[NH+]C(=O)[C@@H](CN(C)C(=O)CC(C)C)C=2,0.7461336579859087
123491,Modify the molecule N#C/C(=C\c1ccc(C#Cc2ccccc2)s1)C(=O)c1cccs1 to have a lower QED value.,N#C/C(=C\c1ccc(C#Cc2ccccc2)s1)C(=O)c1cccs1,0.29002661436695004
219496,Please modify the molecule O=c1c(N[C@H]2CCC[NH2+]C2)nccn1-c1ccccc1 to decrease its QED value.,O=c1c(N[C@H]2CCC[NH2+]C2)nccn1-c1ccccc1,0.8475785541990267
143243,Please optimize the molecule C[C@@H](NC(=O)c1ccc(Br)nc1)C(=O)N(C)C to have a higher QED value.,C[C@@H](NC(=O)c1ccc(Br)nc1)C(=O)N(C)C,0.8488196780458401
140358,Modify the molecule CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(Cl)c1 to decrease its QED value.,CN(C)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(Cl)c1,0.7889913569263182
127527,Modify the molecule O=C(N/N=C/c1cccnc1)[C@H]1C=C(c2cccs2)N=N1 to have a lower QED value.,O=C(N/N=C/c1cccnc1)[C@H]1C=C(c2cccs2)N=N1,0.6946660177919824
118131,Modify the molecule Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@@H](NCc1ccon1)C2 to have a lower QED value.,Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@@H](NCc1ccon1)C2,0.6811738435761848
182807,Please optimize the molecule Cc1ccc2[nH]cc(CCNC(=O)Nc3cccc(F)c3)c2c1 to have a higher QED value.,Cc1ccc2[nH]cc(CCNC(=O)Nc3cccc(F)c3)c2c1,0.6704546614141259
213103,Modify the molecule CC[NH2+]Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1 to increase its QED value.,CC[NH2+]Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1,0.9076482972824607
82406,Modify the molecule O=C(C[NH+]1CCCC1)Nc1ccccc1Br to decrease its QED value.,O=C(C[NH+]1CCCC1)Nc1ccccc1Br,0.8549530677736771
239149,Optimize the molecule O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cc(-c4ccccc4)no3)cc2[nH]1 to have a higher QED value.,O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cc(-c4ccccc4)no3)cc2[nH]1,0.5824608152946616
179246,Optimize the molecule Cc1nnc(NCC2([NH2+][C@@H](C)c3ccccc3)CCOCC2)s1 to have a lower QED value.,Cc1nnc(NCC2([NH2+][C@@H](C)c3ccccc3)CCOCC2)s1,0.8499747645433823
218590,Optimize the molecule Cc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 to have a higher QED value.,Cc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1,0.8980742579963119
22498,Please optimize the molecule Cc1cc(C(F)(F)F)nc(SCC(=O)c2ccc3c(c2)OCO3)n1 to have a higher QED value.,Cc1cc(C(F)(F)F)nc(SCC(=O)c2ccc3c(c2)OCO3)n1,0.4746514972962884
167505,Modify the molecule O=C(N1CC[NH+](CCO)CC1)N1c2ccccc2Sc2ccccc21 to have a higher QED value.,O=C(N1CC[NH+](CCO)CC1)N1c2ccccc2Sc2ccccc21,0.8594033180586924
48222,Modify the molecule CC(C)CC(=O)Nc1ccnn1C1CCN(c2ccnc(N)n2)CC1 to decrease its QED value.,CC(C)CC(=O)Nc1ccnn1C1CCN(c2ccnc(N)n2)CC1,0.8616219573337184
219178,Please optimize the molecule C[C@@H](C1CC1)N(C(=O)NCCCc1ccccc1)C1CC1 to have a lower QED value.,C[C@@H](C1CC1)N(C(=O)NCCCc1ccccc1)C1CC1,0.7632841731945118
205041,Please modify the molecule CCCCCn1c(=O)c2ccccc2n2c(Cn3nnc(-c4ccccc4)n3)nnc12 to increase its QED value.,CCCCCn1c(=O)c2ccccc2n2c(Cn3nnc(-c4ccccc4)n3)nnc12,0.3800617381201486
66673,Optimize the molecule CCC([NH3+])(CC)c1ncc(-c2cnccn2)[nH]1 to have a lower QED value.,CCC([NH3+])(CC)c1ncc(-c2cnccn2)[nH]1,0.8284360981666273
31459,Please optimize the molecule O=C(NCc1cnn2ccccc12)c1cccc(-n2cnnn2)c1 to have a lower QED value.,O=C(NCc1cnn2ccccc12)c1cccc(-n2cnnn2)c1,0.6110394817583734
86740,Please optimize the molecule CCN(CC)c1cc(C)c2cc(NC(=O)COc3ccc(F)cc3)ccc2[nH+]1 to have a lower QED value.,CCN(CC)c1cc(C)c2cc(NC(=O)COc3ccc(F)cc3)ccc2[nH+]1,0.6728148338814277
181884,Modify the molecule Cc1ccc(SCC(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)cc1 to decrease its QED value.,Cc1ccc(SCC(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)cc1,0.8423418077496865
17572,Modify the molecule CCN(C(=O)c1cccc(OCC(F)F)n1)c1ccncc1 to have a higher QED value.,CCN(C(=O)c1cccc(OCC(F)F)n1)c1ccncc1,0.8232291800382678
171562,Modify the molecule CC1(C)NC(=O)N(CCCN2CCc3cc(F)ccc3C2)C1=O to decrease its QED value.,CC1(C)NC(=O)N(CCCN2CCc3cc(F)ccc3C2)C1=O,0.8626268541466645
116492,Modify the molecule CC(C)[C@H](NC(=O)N1CCC[C@@H]1c1ccccc1)c1nc2ccccc2[nH]1 to have a higher QED value.,CC(C)[C@H](NC(=O)N1CCC[C@@H]1c1ccccc1)c1nc2ccccc2[nH]1,0.6997397352609905
217194,Modify the molecule C#CCN1CCN(C(=O)N[C@@H](C)c2ccc(-c3ccncc3)cc2)CC1 to increase its QED value.,C#CCN1CCN(C(=O)N[C@@H](C)c2ccc(-c3ccncc3)cc2)CC1,0.8645956582503702
176653,Optimize the molecule C1CCC[NH+](C[C@H]2CCC[NH2+]2)CC1 to have a lower QED value.,C1CCC[NH+](C[C@H]2CCC[NH2+]2)CC1,0.559014443618695
165249,Please optimize the molecule CCCCCNC(=O)N(C)Cc1ncnn1C to have a higher QED value.,CCCCCNC(=O)N(C)Cc1ncnn1C,0.7572985097226468
225217,Please modify the molecule c1ccc(-c2ccn(Cc3ccon3)n2)cc1 to decrease its QED value.,c1ccc(-c2ccn(Cc3ccon3)n2)cc1,0.6877329346214667
105943,Please optimize the molecule C=CCNC(=O)NCC(=O)Nc1cccc2cccnc12 to have a higher QED value.,C=CCNC(=O)NCC(=O)Nc1cccc2cccnc12,0.7301184040593129
133553,Please optimize the molecule COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nc2ccccc2s1 to have a lower QED value.,COC(=O)c1ccccc1NC(=O)N1CCC[C@H]1c1nc2ccccc2s1,0.6804692853956466
128887,Please modify the molecule CCC[C@@]1(C)NC(=O)N(CC(=O)c2ccc(CC)cc2)C1=O to increase its QED value.,CCC[C@@]1(C)NC(=O)N(CC(=O)c2ccc(CC)cc2)C1=O,0.6484381076416155
206905,Modify the molecule C[C@@H](OC(=O)c1ccc(C(=O)N(C)C)cc1)c1nccs1 to increase its QED value.,C[C@@H](OC(=O)c1ccc(C(=O)N(C)C)cc1)c1nccs1,0.8149668748965464
61026,Please optimize the molecule Cc1ccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)c(F)c1 to have a higher QED value.,Cc1ccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)c(F)c1,0.8938688037259136
199487,Please optimize the molecule Cc1cn2c(=O)c(C(=O)N3C[C@H]4OCCN(C)[C@@H]4C3)cnc2s1 to have a higher QED value.,Cc1cn2c(=O)c(C(=O)N3C[C@H]4OCCN(C)[C@@H]4C3)cnc2s1,0.7462907520907859
114628,Please modify the molecule CCOC(=O)c1c(NC(C)=O)sc2c1CC[C@H](Sc1ccccc1)/C2=N\O to increase its QED value.,CCOC(=O)c1c(NC(C)=O)sc2c1CC[C@H](Sc1ccccc1)/C2=N\O,0.44361375430374717
92842,Please modify the molecule CC[C@@H](C)n1ncc(C(=O)NNC(=O)c2ccnc(N(C)C)c2)c1C1CC1 to increase its QED value.,CC[C@@H](C)n1ncc(C(=O)NNC(=O)c2ccnc(N(C)C)c2)c1C1CC1,0.761220769586881
223734,Please optimize the molecule O=S1(=O)CC[C@H]([C@@H](Br)Cc2nc3ccccc3o2)C1 to have a higher QED value.,O=S1(=O)CC[C@H]([C@@H](Br)Cc2nc3ccccc3o2)C1,0.8032786044677193
76537,Modify the molecule CC[C@@H]1C[NH2+]CC[C@]12CC[NH+](C(C)C)C2 to have a lower QED value.,CC[C@@H]1C[NH2+]CC[C@]12CC[NH+](C(C)C)C2,0.6250869084047549
123401,Optimize the molecule CCNc1cc[nH+]cc1S(=O)(=O)[N-]c1ccc(C)[nH+]c1C to have a higher QED value.,CCNc1cc[nH+]cc1S(=O)(=O)[N-]c1ccc(C)[nH+]c1C,0.9124320742976559
173816,Please modify the molecule Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)CCS(C)(=O)=O to increase its QED value.,Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)CCS(C)(=O)=O,0.8193235490142289
137341,Optimize the molecule COC(=O)Cc1nc(-c2cc(F)cc(Br)c2)no1 to have a higher QED value.,COC(=O)Cc1nc(-c2cc(F)cc(Br)c2)no1,0.8136074100085398
70293,Optimize the molecule Cc1ccc(C(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)cc1 to have a lower QED value.,Cc1ccc(C(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)cc1,0.8061782399977356
233279,Modify the molecule CCCNC(=O)CN(C)c1ccc([C@H](C)O)c(O)c1 to increase its QED value.,CCCNC(=O)CN(C)c1ccc([C@H](C)O)c(O)c1,0.7276341749674132
72601,Modify the molecule C[C@@H](Sc1nc2ccccc2s1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F to have a lower QED value.,C[C@@H](Sc1nc2ccccc2s1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F,0.46352093153075985
168434,Please modify the molecule O=C(NCc1cccc(OCC(F)F)n1)Nc1cccnn1 to increase its QED value.,O=C(NCc1cccc(OCC(F)F)n1)Nc1cccnn1,0.8496247429785019
8850,Optimize the molecule O=C1CN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c2ccccc2N1 to have a lower QED value.,O=C1CN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c2ccccc2N1,0.5562255954093114
34670,Modify the molecule O=C(Nc1nc(-c2ccc(Cl)s2)cs1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 to have a higher QED value.,O=C(Nc1nc(-c2ccc(Cl)s2)cs1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,0.5675478985074941
90435,Please optimize the molecule CSc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccccc2F)cc1 to have a lower QED value.,CSc1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccccc2F)cc1,0.6624273891560576
11453,Optimize the molecule CCc1nc2n(n1)CCC[C@H]2NC(=O)COc1cc(C(C)C)ccc1C to have a higher QED value.,CCc1nc2n(n1)CCC[C@H]2NC(=O)COc1cc(C(C)C)ccc1C,0.8621027592522872
155714,Modify the molecule CCCOc1ccc(OCC(=O)Nc2ncc(C)s2)cc1 to have a lower QED value.,CCCOc1ccc(OCC(=O)Nc2ncc(C)s2)cc1,0.8526892753897451
187207,Modify the molecule CCc1ccc(NC(=O)c2ccc(C)nc2)cc1[N+](=O)[O-] to have a lower QED value.,CCc1ccc(NC(=O)c2ccc(C)nc2)cc1[N+](=O)[O-],0.6904930235097356
55860,Modify the molecule O=S(=O)(NCCOc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1 to increase its QED value.,O=S(=O)(NCCOc1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1,0.6184697011257481
241924,Optimize the molecule CC(C)COc1ccccc1C(=O)Nc1ccc(Cl)nc1 to have a higher QED value.,CC(C)COc1ccccc1C(=O)Nc1ccc(Cl)nc1,0.8487417158307357
182365,Modify the molecule CSC[C@H](C)N(C)C(=O)NCCc1c(C)[nH]c2ccccc12 to have a higher QED value.,CSC[C@H](C)N(C)C(=O)NCCc1c(C)[nH]c2ccccc12,0.8569693572847299
74921,Modify the molecule CC(C)CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O to increase its QED value.,CC(C)CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O,0.6244654061508438
148164,Modify the molecule COc1ccc([C@@H]2CN(C(=O)c3nn(C)c(C)c3Cl)C[C@H]2[NH+](C)C)cc1 to have a lower QED value.,COc1ccc([C@@H]2CN(C(=O)c3nn(C)c(C)c3Cl)C[C@H]2[NH+](C)C)cc1,0.8690485481934207
4970,Please optimize the molecule CC(C)c1cc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)on1 to have a higher QED value.,CC(C)c1cc(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)on1,0.8879147528937967
6634,Modify the molecule Cc1ccc(-n2nnc(C(=O)O[C@@H](C)c3nccs3)c2C)cc1 to have a higher QED value.,Cc1ccc(-n2nnc(C(=O)O[C@@H](C)c3nccs3)c2C)cc1,0.6875731718333348
64479,Modify the molecule COc1ccc2c(c1)N(S(=O)(=O)CC1CCC1)CCO2 to have a lower QED value.,COc1ccc2c(c1)N(S(=O)(=O)CC1CCC1)CCO2,0.8529892026502865
200810,Modify the molecule CCCNC(=O)CNC(=O)N[C@H](CC)c1ccc(C)c(F)c1 to decrease its QED value.,CCCNC(=O)CNC(=O)N[C@H](CC)c1ccc(C)c(F)c1,0.7236713430325387
205668,Modify the molecule Cc1c(C(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cccc1[N+](=O)[O-] to decrease its QED value.,Cc1c(C(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cccc1[N+](=O)[O-],0.6488144837582236
101797,Please modify the molecule O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](c1ccccc1)C1CC1 to increase its QED value.,O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](c1ccccc1)C1CC1,0.8002843954802357
130842,Modify the molecule C[C@@H](CCc1ccccc1)Nc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-] to increase its QED value.,C[C@@H](CCc1ccccc1)Nc1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-],0.5907485434775953
191816,Modify the molecule CNS(=O)(=O)c1cc(C(=O)NC[C@]2([NH+](C)C)CCC[C@H](C)C2)c(C)o1 to have a lower QED value.,CNS(=O)(=O)c1cc(C(=O)NC[C@]2([NH+](C)C)CCC[C@H](C)C2)c(C)o1,0.6704627457082845
22755,Please modify the molecule O=C([O-])[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1C1CCS(=O)(=O)CC1 to increase its QED value.,O=C([O-])[C@H]1C[C@H]2CCCC[C@@H]2[NH+]1C1CCS(=O)(=O)CC1,0.6752811588792246
101085,Modify the molecule Cc1ccc(Cl)cc1OCc1ccc(C[NH2+]C2CC2)cn1 to increase its QED value.,Cc1ccc(Cl)cc1OCc1ccc(C[NH2+]C2CC2)cn1,0.8910136164248347
213522,Modify the molecule O=C1c2ccccc2[C@H](O)N1Cc1ccccc1 to have a higher QED value.,O=C1c2ccccc2[C@H](O)N1Cc1ccccc1,0.8733894162714553
239071,Modify the molecule O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CC1 to have a lower QED value.,O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)CC1,0.6722694178209635
171095,Modify the molecule CC(=O)N1CCCc2cc(NC(=O)NCC(C)(C)c3ccncc3)ccc21 to increase its QED value.,CC(=O)N1CCCc2cc(NC(=O)NCC(C)(C)c3ccncc3)ccc21,0.8698851762343651
19076,Modify the molecule O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCc2ccccc2C1 to have a lower QED value.,O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCc2ccccc2C1,0.7011485951268909
150779,Please optimize the molecule C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2cc3ccccc3s2)CC1 to have a higher QED value.,C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2cc3ccccc3s2)CC1,0.8684099861820453
185534,Please optimize the molecule O=C(Nc1nnn[n-]1)c1cc(Cl)c2c(c1)OCCCO2 to have a lower QED value.,O=C(Nc1nnn[n-]1)c1cc(Cl)c2c(c1)OCCCO2,0.8776627307204209
216619,Please modify the molecule Cc1sc(=O)n(CCC(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)c1C to decrease its QED value.,Cc1sc(=O)n(CCC(=O)N2CC[C@@H]3CC[C@H](C2)[NH+]3C)c1C,0.8630668142344697
203675,Modify the molecule O=C(C[NH+]1CCc2ccccc2C1)Nc1ccccc1F to decrease its QED value.,O=C(C[NH+]1CCc2ccccc2C1)Nc1ccccc1F,0.8780977098577027
151651,Please optimize the molecule COc1cccc(CN2CCN(C(=O)c3ccc(Cl)cc3F)CC2)c1OC to have a lower QED value.,COc1cccc(CN2CCN(C(=O)c3ccc(Cl)cc3F)CC2)c1OC,0.7811674182237001
86333,Modify the molecule CCn1c(CC2CC[NH+](Cc3cn[nH]c3C(=O)[O-])CC2)nn(C)c1=O to increase its QED value.,CCn1c(CC2CC[NH+](Cc3cn[nH]c3C(=O)[O-])CC2)nn(C)c1=O,0.6109589506092097
101643,Please modify the molecule Cc1cccc2c1NC1(CC[NH+]([C@H]3CCC[C@@H](C)C3)CC1)NC2=O to decrease its QED value.,Cc1cccc2c1NC1(CC[NH+]([C@H]3CCC[C@@H](C)C3)CC1)NC2=O,0.7392449776618416
47958,Please optimize the molecule CCc1nn(C)cc1CNC(=O)Nc1cc(C)ccc1-n1cc(C)cn1 to have a lower QED value.,CCc1nn(C)cc1CNC(=O)Nc1cc(C)ccc1-n1cc(C)cn1,0.7406226025297177
230817,Please optimize the molecule CC(C)c1cccc(NC(=O)C2CCOCC2)c1 to have a higher QED value.,CC(C)c1cccc(NC(=O)C2CCOCC2)c1,0.8905407967142874
244593,Modify the molecule O=C(Nc1nc(C2CC2)cs1)[C@H]1C[C@@H]2C=C[C@H]1C2 to decrease its QED value.,O=C(Nc1nc(C2CC2)cs1)[C@H]1C[C@@H]2C=C[C@H]1C2,0.8481230495417945
133991,Optimize the molecule C#CCNCC(=O)N[C@H](C)Cc1ccco1 to have a lower QED value.,C#CCNCC(=O)N[C@H](C)Cc1ccco1,0.5435157421307161
40125,Modify the molecule Cn1cc[nH+]c1CN1CCC(c2nc(-c3ccccn3)no2)CC1 to increase its QED value.,Cn1cc[nH+]c1CN1CCC(c2nc(-c3ccccn3)no2)CC1,0.7292223022852179
115920,Modify the molecule Cc1ccnc([C@@]2(C)CCCN2C(=O)Cc2ccccc2)n1 to decrease its QED value.,Cc1ccnc([C@@]2(C)CCCN2C(=O)Cc2ccccc2)n1,0.8744354398504712
28189,Please optimize the molecule CCCOC[C@H]([NH2+]C)[C@H]1CC[C@H](CC)C1 to have a lower QED value.,CCCOC[C@H]([NH2+]C)[C@H]1CC[C@H](CC)C1,0.6425718312176565
28389,Optimize the molecule Cc1nc2nc(SCC(=O)NCc3cccs3)nn2c(C)c1Cc1c(F)cccc1Cl to have a lower QED value.,Cc1nc2nc(SCC(=O)NCc3cccs3)nn2c(C)c1Cc1c(F)cccc1Cl,0.39553446089853583
67907,Optimize the molecule CC(C)(C)OC(=O)N1CCC(c2c(C(=O)[O-])cnn2-c2ccccc2)CC1 to have a higher QED value.,CC(C)(C)OC(=O)N1CCC(c2c(C(=O)[O-])cnn2-c2ccccc2)CC1,0.8275530087564184
123205,Modify the molecule COCCOC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](c1ccccc1)C3 to decrease its QED value.,COCCOC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](c1ccccc1)C3,0.5099431765307052
248089,Optimize the molecule CC[C@H](C)[C@@H](NC(=O)c1c[nH]c2ccc(F)cc12)C(N)=O to have a higher QED value.,CC[C@H](C)[C@@H](NC(=O)c1c[nH]c2ccc(F)cc12)C(N)=O,0.7856956435902027
1202,Please modify the molecule O=C(COC(=O)c1ccnnc1)Nc1ccc(C(F)(F)F)cc1 to decrease its QED value.,O=C(COC(=O)c1ccnnc1)Nc1ccc(C(F)(F)F)cc1,0.8724199669608135
115194,Modify the molecule COc1ccc(-n2c(C)cc(-c3nc(C(C)(C)NC(C)=O)no3)c2C)cc1 to have a higher QED value.,COc1ccc(-n2c(C)cc(-c3nc(C(C)(C)NC(C)=O)no3)c2C)cc1,0.7449600630616541
138399,Modify the molecule COC(=O)c1cc(Br)ccc1S(=O)(=O)/N=c1\[nH]cccc1C to have a lower QED value.,COC(=O)c1cc(Br)ccc1S(=O)(=O)/N=c1\[nH]cccc1C,0.8205997688270205
91647,Please modify the molecule CCC[C@H]1CN(Cc2nc(C)c(C)s2)[C@@](C)(CC)C[NH2+]1 to decrease its QED value.,CCC[C@H]1CN(Cc2nc(C)c(C)s2)[C@@](C)(CC)C[NH2+]1,0.9052484822416768
237511,Optimize the molecule COc1ccc(CC[NH2+][C@H]2C[C@H](C)[NH+](C)C[C@@H]2C)cc1OC to have a lower QED value.,COc1ccc(CC[NH2+][C@H]2C[C@H](C)[NH+](C)C[C@@H]2C)cc1OC,0.783631443988572
117534,Optimize the molecule CO[C@H](C)C(=O)N[C@@H](C)c1ccc(NC(=O)c2ccncc2)cc1 to have a lower QED value.,CO[C@H](C)C(=O)N[C@@H](C)c1ccc(NC(=O)c2ccncc2)cc1,0.8542646346795414
70710,Modify the molecule O=C(Nc1ccc(C(=O)N(Cc2ccco2)Cc2ccco2)cc1)c1ccco1 to decrease its QED value.,O=C(Nc1ccc(C(=O)N(Cc2ccco2)Cc2ccco2)cc1)c1ccco1,0.49963765821794065
4557,Modify the molecule CCO[C@H]1C[C@H](NC(=O)Nc2cnccc2C)C1(C)C to have a lower QED value.,CCO[C@H]1C[C@H](NC(=O)Nc2cnccc2C)C1(C)C,0.8891212317819602
157035,Modify the molecule COc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(C)(C)CN2CC(=O)N1CCCC1 to have a higher QED value.,COc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(C)(C)CN2CC(=O)N1CCCC1,0.7417193691634052
9041,Please optimize the molecule CC(C)[C@@H](CS)COc1ccc(C#N)cc1 to have a lower QED value.,CC(C)[C@@H](CS)COc1ccc(C#N)cc1,0.7952997372341746
233578,Please modify the molecule CCC[NH2+][C@@H]1CCC[C@@H]([NH+](C)CC(C)C)C1 to increase its QED value.,CCC[NH2+][C@@H]1CCC[C@@H]([NH+](C)CC(C)C)C1,0.6583627257241398
155954,Modify the molecule CCc1ccc(CNC(=O)C[C@H]2C(=O)NCC[NH+]2Cc2cccc3ccccc23)nc1 to increase its QED value.,CCc1ccc(CNC(=O)C[C@H]2C(=O)NCC[NH+]2Cc2cccc3ccccc23)nc1,0.5438568122768699
9909,Modify the molecule O=C1N[C@]2(COC3(CCN(C(=O)c4ccncc4)CC3)C2)Nc2ccccc21 to have a higher QED value.,O=C1N[C@]2(COC3(CCN(C(=O)c4ccncc4)CC3)C2)Nc2ccccc21,0.7933675258707892
68154,Optimize the molecule CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1 to have a lower QED value.,CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)cc1,0.42894645793681796
68373,Please modify the molecule CC(=O)NC[C@@H]1CCCN(C(=O)CCc2ccc(-c3ccccc3)o2)C1 to increase its QED value.,CC(=O)NC[C@@H]1CCCN(C(=O)CCc2ccc(-c3ccccc3)o2)C1,0.8660331711572583
228889,Optimize the molecule CCc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)cc1 to have a lower QED value.,CCc1ccc(S(=O)(=O)N2CCC(Oc3nc4c(Cl)cccc4s3)CC2)cc1,0.5789455541762942
52140,Modify the molecule COC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1OC to have a lower QED value.,COC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1OC,0.8588449035671836
100385,Modify the molecule CCC1(CC)[C@@H](OC)C[C@H]1[NH2+][C@@H](C)c1cccc(NC(C)=O)c1 to have a lower QED value.,CCC1(CC)[C@@H](OC)C[C@H]1[NH2+][C@@H](C)c1cccc(NC(C)=O)c1,0.8117727510288455
45324,Modify the molecule N#CCC(=O)c1ccc(F)cc1F to decrease its QED value.,N#CCC(=O)c1ccc(F)cc1F,0.6549511404302855
58888,Please optimize the molecule COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)n2)cc1 to have a lower QED value.,COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)n2)cc1,0.6426792444496227
7527,Please optimize the molecule CSc1ccc(-c2nc(CN3CCO[C@H](C[NH3+])C3)c(C)o2)cc1 to have a higher QED value.,CSc1ccc(-c2nc(CN3CCO[C@H](C[NH3+])C3)c(C)o2)cc1,0.8449907870030557
111496,Optimize the molecule CC(C)(C)OC(=O)Oc1ccc(I)nc1Br to have a lower QED value.,CC(C)(C)OC(=O)Oc1ccc(I)nc1Br,0.4094981752939778
84410,Please optimize the molecule COC(=O)CCNC(=O)c1ccccc1Nc1cccc(C)c1C to have a lower QED value.,COC(=O)CCNC(=O)c1ccccc1Nc1cccc(C)c1C,0.799056935422239
32586,Optimize the molecule Cc1cc(=O)n(C)cc1NC(=O)[C@]1(C)CCCc2ccccc21 to have a higher QED value.,Cc1cc(=O)n(C)cc1NC(=O)[C@]1(C)CCCc2ccccc21,0.9269824396437382
213343,Optimize the molecule [NH3+][C@]1(Cc2cc(F)cc(Br)c2)CCc2ccccc2C1 to have a lower QED value.,[NH3+][C@]1(Cc2cc(F)cc(Br)c2)CCc2ccccc2C1,0.8722384533965397
155794,Please modify the molecule CN(CCC#N)C(=O)[C@@H]1CCCCN1C(=O)c1ccccc1 to increase its QED value.,CN(CCC#N)C(=O)[C@@H]1CCCCN1C(=O)c1ccccc1,0.8544579350168403
189697,Please optimize the molecule O=c1[nH]c2ccccc2nc1/C=C/c1cccc(F)c1 to have a lower QED value.,O=c1[nH]c2ccccc2nc1/C=C/c1cccc(F)c1,0.7736203112635893
9504,Modify the molecule CC[C@@H]1CCCCN1C(=O)c1cc(-c2cnn(C)c2)nc2c(C)c(C)ccc12 to have a higher QED value.,CC[C@@H]1CCCCN1C(=O)c1cc(-c2cnn(C)c2)nc2c(C)c(C)ccc12,0.6680928024524366
123783,Please optimize the molecule Cc1nc(SCCCSCC#N)oc1C to have a lower QED value.,Cc1nc(SCCCSCC#N)oc1C,0.5666287538111485
160607,Modify the molecule CN(Cc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1Cl to have a higher QED value.,CN(Cc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1Cl,0.8603309879156252
173592,Modify the molecule O=C(NCCCc1ccccc1)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1 to have a lower QED value.,O=C(NCCCc1ccccc1)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1,0.5830812274600773
9779,Modify the molecule CO[C@H](C)C(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 to have a higher QED value.,CO[C@H](C)C(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1,0.9223924018215289
181703,Please modify the molecule CCN1C(N)=[NH+]C[C@@]12CCO[C@@H](C)C2 to decrease its QED value.,CCN1C(N)=[NH+]C[C@@]12CCO[C@@H](C)C2,0.5478906610676236
158427,Please optimize the molecule O=C(Nc1ccc(Cl)cc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 to have a higher QED value.,O=C(Nc1ccc(Cl)cc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1,0.8064955417117637
204904,Please modify the molecule CC(C)CCC(=O)NNC(=O)CSc1nncs1 to decrease its QED value.,CC(C)CCC(=O)NNC(=O)CSc1nncs1,0.607059862142377
121259,Please modify the molecule C[S@](=O)c1ccc(CNC(=O)c2ccc(Cl)nc2Cl)cc1 to increase its QED value.,C[S@](=O)c1ccc(CNC(=O)c2ccc(Cl)nc2Cl)cc1,0.8683509075494978
44874,Modify the molecule O=C(Cc1ccccc1)NN1C(=O)/C(=C/C2=c3ccccc3=[NH+]C2)SC1=S to increase its QED value.,O=C(Cc1ccccc1)NN1C(=O)/C(=C/C2=c3ccccc3=[NH+]C2)SC1=S,0.5457837941339029
148046,Please modify the molecule CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N/c1ccc(Cl)c(Cl)c1 to increase its QED value.,CN1C(=O)C[C@@H](C(=O)Nc2ccccc2Cl)S/C1=N/c1ccc(Cl)c(Cl)c1,0.7071212049302626
152924,Modify the molecule COc1ccccc1NC(=O)NCCNc1cnccn1 to decrease its QED value.,COc1ccccc1NC(=O)NCCNc1cnccn1,0.7040189740143071
218072,Optimize the molecule Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1C(=O)c3ccccc3C1=N2 to have a lower QED value.,Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[C@@H]1C(=O)c3ccccc3C1=N2,0.4403321334140061
109061,Please modify the molecule CC[C@H](C)NC(=O)[C@@H](C)NC(=O)NCC#Cc1ccccc1 to decrease its QED value.,CC[C@H](C)NC(=O)[C@@H](C)NC(=O)NCC#Cc1ccccc1,0.723649832976659
637,Please modify the molecule Cc1ccc(-c2cccc(F)c2C(=O)[O-])c(C)c1 to increase its QED value.,Cc1ccc(-c2cccc(F)c2C(=O)[O-])c(C)c1,0.8125044807876062
8847,Optimize the molecule COc1ccc([C@@H](C)N(C)C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1 to have a lower QED value.,COc1ccc([C@@H](C)N(C)C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1,0.6909214421607147
164976,Optimize the molecule O=C(c1cccnc1)N1CCc2nc(C3CCN(C(=O)[C@@H]4CC=CCC4)CC3)[nH]c(=O)c2C1 to have a lower QED value.,O=C(c1cccnc1)N1CCc2nc(C3CCN(C(=O)[C@@H]4CC=CCC4)CC3)[nH]c(=O)c2C1,0.728846945358544
41639,Optimize the molecule Cc1cc(=O)[nH]c(-c2ccc(N[C@H](C)c3nc4ccccc4[nH]3)nc2)n1 to have a lower QED value.,Cc1cc(=O)[nH]c(-c2ccc(N[C@H](C)c3nc4ccccc4[nH]3)nc2)n1,0.5268945382885324
172020,Please optimize the molecule COCc1ccccc1C(=O)N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 to have a higher QED value.,COCc1ccccc1C(=O)N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1,0.6280376597161024
218607,Modify the molecule CCOc1cc(C)c(C)cc1-c1[nH]ncc1C=O to increase its QED value.,CCOc1cc(C)c(C)cc1-c1[nH]ncc1C=O,0.8412033844050812
247207,Modify the molecule CC[C@@H]([NH2+]C[C@@]1(O)CCOC1)c1cccc(Br)c1 to have a higher QED value.,CC[C@@H]([NH2+]C[C@@]1(O)CCOC1)c1cccc(Br)c1,0.8671899073852959
236877,Please modify the molecule O=C(N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1ccc(=O)oc1 to increase its QED value.,O=C(N[C@H]1CCCC[C@H]1N1C(=O)CSC1=O)c1ccc(=O)oc1,0.8954607917841959
147023,Modify the molecule CC(C)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1 to decrease its QED value.,CC(C)NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1,0.7862644677536131
39555,Please modify the molecule O=C(CN1CC[NH+](Cc2cccc(O)c2)CC1)Nc1ccncc1 to increase its QED value.,O=C(CN1CC[NH+](Cc2cccc(O)c2)CC1)Nc1ccncc1,0.729928911861645
68155,Modify the molecule COC(=O)c1cc(N[C@@H]2CC(=O)N(C)C2)ccc1[N+](=O)[O-] to have a higher QED value.,COC(=O)c1cc(N[C@@H]2CC(=O)N(C)C2)ccc1[N+](=O)[O-],0.5050251432294447
171990,Modify the molecule Cc1nc2ccc(NCc3nc([C@H](C)OCC(C)C)no3)cc2s1 to have a lower QED value.,Cc1nc2ccc(NCc3nc([C@H](C)OCC(C)C)no3)cc2s1,0.6861248298193029
138402,Please optimize the molecule CCC[C@@H]1C[C@@H]1NC(=O)CCc1ccc2c(c1)OCO2 to have a lower QED value.,CCC[C@@H]1C[C@@H]1NC(=O)CCc1ccc2c(c1)OCO2,0.8679227594644041
209101,Optimize the molecule C[C@H]1CN(C(=O)c2ccc(NC(=O)C3CC=CC3)cc2)C[C@H](C)O1 to have a lower QED value.,C[C@H]1CN(C(=O)c2ccc(NC(=O)C3CC=CC3)cc2)C[C@H](C)O1,0.8681435591511777
202706,Please modify the molecule CCn1c(=O)[nH]c2cc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)ccc2c1=O to decrease its QED value.,CCn1c(=O)[nH]c2cc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)ccc2c1=O,0.7390181469833538
174921,Please modify the molecule CCOC(=O)Nc1ccc2nc(N3CCCCCC3)sc2c1 to decrease its QED value.,CCOC(=O)Nc1ccc2nc(N3CCCCCC3)sc2c1,0.9188557801447185
171086,Please optimize the molecule CCc1ccc([C@@H](C)NC(=O)CS(=O)(=O)c2ncc[n-]2)cc1 to have a lower QED value.,CCc1ccc([C@@H](C)NC(=O)CS(=O)(=O)c2ncc[n-]2)cc1,0.8649126933348376
59382,Modify the molecule Cn1nc(C2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n(C2CC2)c1=O to decrease its QED value.,Cn1nc(C2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n(C2CC2)c1=O,0.8006825299565838
226552,Please modify the molecule [NH3+]CC1CCC(C(=O)NCc2cc3c(s2)CCC3)CC1 to decrease its QED value.,[NH3+]CC1CCC(C(=O)NCc2cc3c(s2)CCC3)CC1,0.875053950365266
212726,Please optimize the molecule CC[NH2+]Cc1c[nH]nc1-c1cc(C)c(F)c(C)c1 to have a lower QED value.,CC[NH2+]Cc1c[nH]nc1-c1cc(C)c(F)c(C)c1,0.8527502406646396
22139,Please optimize the molecule CCOc1ccc(/C=N/NC(=O)CO)c2ccccc12 to have a lower QED value.,CCOc1ccc(/C=N/NC(=O)CO)c2ccccc12,0.6423438332451814
4900,Optimize the molecule CCc1nn(C)cc1CNc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2 to have a lower QED value.,CCc1nn(C)cc1CNc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2,0.8928612749203314
189435,Modify the molecule Cc1cc(C(=O)CSc2nccn2C)c(C)n1Cc1ccc(F)cc1 to have a higher QED value.,Cc1cc(C(=O)CSc2nccn2C)c(C)n1Cc1ccc(F)cc1,0.49442487694413223
15204,Modify the molecule C[C@@H](C(=O)Nc1cccc(C#Cc2cccs2)c1)n1cnc2ccccc21 to have a higher QED value.,C[C@@H](C(=O)Nc1cccc(C#Cc2cccs2)c1)n1cnc2ccccc21,0.530859584539447
132119,Modify the molecule C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1 to have a higher QED value.,C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nc(C[NH+]2CCCCC2)cs1,0.6609701573871474
204564,Please modify the molecule Cc1cc(C)n2c(CN3CCN4C(=O)NC[C@H]4C3)cnc2n1 to increase its QED value.,Cc1cc(C)n2c(CN3CCN4C(=O)NC[C@H]4C3)cnc2n1,0.8797390272056198
155342,Modify the molecule C[C@@H]1CC(=O)CC[C@@H]1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1 to increase its QED value.,C[C@@H]1CC(=O)CC[C@@H]1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C1CC1,0.8782282570736951
145855,Please modify the molecule CN[C@H](Cc1ccc(OC(F)(F)F)cc1)C(C)(C)[NH+](C)C to increase its QED value.,CN[C@H](Cc1ccc(OC(F)(F)F)cc1)C(C)(C)[NH+](C)C,0.8354080067512448
211804,Please optimize the molecule CC[C@H](NC(=O)N1CCC(C)(C)C1)c1nc(C)cs1 to have a lower QED value.,CC[C@H](NC(=O)N1CCC(C)(C)C1)c1nc(C)cs1,0.9232116158634965
76583,Modify the molecule Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1cccc(Cl)c1C to increase its QED value.,Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1cccc(Cl)c1C,0.6686490508647888
235955,Please modify the molecule CCc1csc(CNC(=O)c2cnc(C(C)C)[nH]c2=O)n1 to decrease its QED value.,CCc1csc(CNC(=O)c2cnc(C(C)C)[nH]c2=O)n1,0.882049455471476
195756,Optimize the molecule C[C@H](CCO)SCCC(=O)NC1CC1 to have a higher QED value.,C[C@H](CCO)SCCC(=O)NC1CC1,0.672557648420612
135742,Please modify the molecule Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(C)c(-c3ccccn3)s2)cc1C to increase its QED value.,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(C)c(-c3ccccn3)s2)cc1C,0.5979401763410975
54765,Please modify the molecule O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccccc1Br to increase its QED value.,O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccccc1Br,0.6760232257181272
185742,Optimize the molecule c1ccc(Cn2ccc3nc(N4CCOCC4)nc(N4CCOCC4)c32)cc1 to have a lower QED value.,c1ccc(Cn2ccc3nc(N4CCOCC4)nc(N4CCOCC4)c32)cc1,0.692448461452143
122366,Modify the molecule C[NH2+][C@@]1(CO)CCC[C@@H]1CCSc1cccc(C)c1 to have a higher QED value.,C[NH2+][C@@]1(CO)CCC[C@@H]1CCSc1cccc(C)c1,0.7839421289507674
205413,Modify the molecule CCOC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F to have a lower QED value.,CCOC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F,0.6457582716511108
167109,Please modify the molecule CCC[C@]1(C)NC(=O)N(Cc2noc(-c3ccccc3)n2)C1=O to decrease its QED value.,CCC[C@]1(C)NC(=O)N(Cc2noc(-c3ccccc3)n2)C1=O,0.8557899567009535
44629,Modify the molecule C[C@H](NC(=O)[C@H](C)CC(=O)c1ccccc1F)c1ccc(F)c(Cl)c1 to have a lower QED value.,C[C@H](NC(=O)[C@H](C)CC(=O)c1ccccc1F)c1ccc(F)c(Cl)c1,0.7537488860868735
56019,Modify the molecule CS(=O)(=O)N1CCC([NH2+]Cc2cccc(C(F)(F)F)c2)CC1 to have a higher QED value.,CS(=O)(=O)N1CCC([NH2+]Cc2cccc(C(F)(F)F)c2)CC1,0.897386773481122
72067,Modify the molecule Cc1ccc(C)c(NC(=O)CSc2nnc([C@H]3CCCN3C(=O)c3ccccc3C)n2C)c1 to increase its QED value.,Cc1ccc(C)c(NC(=O)CSc2nnc([C@H]3CCCN3C(=O)c3ccccc3C)n2C)c1,0.5465637212528075
178791,Please modify the molecule CC(C)c1n[nH]c2c1[C@H](c1ccc(F)c(Br)c1)C(C#N)=C(N)O2 to increase its QED value.,CC(C)c1n[nH]c2c1[C@H](c1ccc(F)c(Br)c1)C(C#N)=C(N)O2,0.8364021456374034
43851,Modify the molecule Cc1cnc(CN2C[C@@]3(CCC[NH+](Cc4c[nH]cn4)C3)CCC2=O)cn1 to have a higher QED value.,Cc1cnc(CN2C[C@@]3(CCC[NH+](Cc4c[nH]cn4)C3)CCC2=O)cn1,0.836914576729082
79239,Please modify the molecule CC(=O)N[C@H](C(=O)N1CCC(C(=O)N(C)C)CC1)C(C)C to increase its QED value.,CC(=O)N[C@H](C(=O)N1CCC(C(=O)N(C)C)CC1)C(C)C,0.8200528853969169
18141,Please optimize the molecule CCOc1ccc(C(=O)N2CCC[C@@H]2Cn2nnc(-c3cccs3)n2)cc1 to have a lower QED value.,CCOc1ccc(C(=O)N2CCC[C@@H]2Cn2nnc(-c3cccs3)n2)cc1,0.6539128830208585
35840,Optimize the molecule Cc1cccc2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N(C)C4=O)c(=O)n12 to have a higher QED value.,Cc1cccc2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N(C)C4=O)c(=O)n12,0.765660255562137
165293,Modify the molecule CC[C@H]1C[NH2+]CC[C@@H]1c1ccc(F)c(Br)c1 to have a higher QED value.,CC[C@H]1C[NH2+]CC[C@@H]1c1ccc(F)c(Br)c1,0.8609702637737714
103731,Please optimize the molecule COC[C@@H]1CCCN(C(=O)Cc2cccc(OC)c2)C1 to have a higher QED value.,COC[C@@H]1CCCN(C(=O)Cc2cccc(OC)c2)C1,0.8272911082345168
120749,Please modify the molecule CC(C)CS(=O)(=O)CC(=O)NC1CCC([NH+]2CCCCC2)CC1 to decrease its QED value.,CC(C)CS(=O)(=O)CC(=O)NC1CCC([NH+]2CCCCC2)CC1,0.7388497576163139
209070,Optimize the molecule O=C(NC1CCN(C(=O)NC2CCCCCCC2)CC1)c1ccccc1F to have a higher QED value.,O=C(NC1CCN(C(=O)NC2CCCCCCC2)CC1)c1ccccc1F,0.8431076247363901
106894,Modify the molecule C#CCN(CC#C)CC(=O)Nc1ccc([N+](=O)[O-])cc1OC to have a higher QED value.,C#CCN(CC#C)CC(=O)Nc1ccc([N+](=O)[O-])cc1OC,0.46311737487528915
165448,Please optimize the molecule O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc(Br)cc1 to have a higher QED value.,O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1ccc(Br)cc1,0.7387738416232281
23814,Please optimize the molecule CC[C@@H](CO)NC(=O)C(=O)Nc1c(Br)c(C)nn1-c1cc(C)cc(C)c1 to have a higher QED value.,CC[C@@H](CO)NC(=O)C(=O)Nc1c(Br)c(C)nn1-c1cc(C)cc(C)c1,0.6438984690453813
50011,Please modify the molecule CCc1cnc(CN(C)C(=O)[C@H](Cc2ccccc2)n2nnnc2C)s1 to decrease its QED value.,CCc1cnc(CN(C)C(=O)[C@H](Cc2ccccc2)n2nnnc2C)s1,0.6383616312226947
55621,Modify the molecule CCSCC[C@@H](C)NC(=O)N[C@H](C)c1cccc(C#N)c1 to have a higher QED value.,CCSCC[C@@H](C)NC(=O)N[C@H](C)c1cccc(C#N)c1,0.7583145840611762
40696,Optimize the molecule Cc1cc(N2C[C@H]3[C@@H](C2)OC(=O)N3CCc2ccccn2)c2ccccc2[nH+]1 to have a higher QED value.,Cc1cc(N2C[C@H]3[C@@H](C2)OC(=O)N3CCc2ccccn2)c2ccccc2[nH+]1,0.703349864155249
199358,Optimize the molecule CC1(C)O[C@@H]2O[C@@H](C(=O)N3CCCC[C@@H]3c3cccnc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 to have a lower QED value.,CC1(C)O[C@@H]2O[C@@H](C(=O)N3CCCC[C@@H]3c3cccnc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1,0.7301852677274041
45610,Modify the molecule Cc1n[nH]c2ncc(NC(=O)NCc3ccnc(OCC4CC4)c3)cc12 to increase its QED value.,Cc1n[nH]c2ncc(NC(=O)NCc3ccnc(OCC4CC4)c3)cc12,0.6325776360595815
157306,Please optimize the molecule Cc1ccc(Cl)cc1NC(=O)C[NH2+]C1(c2nccs2)CCCC1 to have a higher QED value.,Cc1ccc(Cl)cc1NC(=O)C[NH2+]C1(c2nccs2)CCCC1,0.870181271797774
117118,Modify the molecule CCN[C@@H](Cc1nccn1CC)C(C)(C)[NH+]1CCCC1 to have a lower QED value.,CCN[C@@H](Cc1nccn1CC)C(C)(C)[NH+]1CCCC1,0.7769365162063558
52954,Modify the molecule C[C@@H]1CN([C@@H]2CCC[C@@](CO)([NH2+]C3CC3)C2)C[C@@H](C)O1 to have a higher QED value.,C[C@@H]1CN([C@@H]2CCC[C@@](CO)([NH2+]C3CC3)C2)C[C@@H](C)O1,0.7896019205893866
185371,Optimize the molecule C[C@@H]1CCC[C@@](O)([C@]2(C[NH3+])CCOC2)CC1 to have a lower QED value.,C[C@@H]1CCC[C@@](O)([C@]2(C[NH3+])CCOC2)CC1,0.6918592312583519
16998,Optimize the molecule Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 to have a lower QED value.,Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1,0.8625274833516724
2809,Optimize the molecule CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C=O to have a lower QED value.,CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C=O,0.4089542496454278
166293,Please optimize the molecule NC(=O)N1CCC([NH+](CCCO)C(c2ccccc2)c2ccccc2)CC1 to have a lower QED value.,NC(=O)N1CCC([NH+](CCCO)C(c2ccccc2)c2ccccc2)CC1,0.6944891427846426
90895,Optimize the molecule Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cccc(C[NH+]3CCCC3)c1)C2 to have a higher QED value.,Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cccc(C[NH+]3CCCC3)c1)C2,0.8383813206186576
1144,Please optimize the molecule N#Cc1cccc(NS(=O)(=O)c2ccccc2F)c1 to have a higher QED value.,N#Cc1cccc(NS(=O)(=O)c2ccccc2F)c1,0.9359103075837316
108535,Modify the molecule O=C(NCCOCC(F)(F)F)N(C1CC1)[C@H]1CCCc2ccccc21 to have a higher QED value.,O=C(NCCOCC(F)(F)F)N(C1CC1)[C@H]1CCCc2ccccc21,0.7876312438073317
218887,Optimize the molecule CC(C)[NH+](C[C@@H]1CCCCO1)Cn1ncc2ccccc2c1=O to have a lower QED value.,CC(C)[NH+](C[C@@H]1CCCCO1)Cn1ncc2ccccc2c1=O,0.9021045912577116
215392,Modify the molecule COc1cc(C[NH+]2CCC(OC[C@H]3CCCO3)CC2)ccc1SC to increase its QED value.,COc1cc(C[NH+]2CCC(OC[C@H]3CCCO3)CC2)ccc1SC,0.7624308687334402
45390,Modify the molecule Cc1cccc(OCCNC(=O)N2CCC[C@@H]([NH+](C)C)C2)c1 to increase its QED value.,Cc1cccc(OCCNC(=O)N2CCC[C@@H]([NH+](C)C)C2)c1,0.7865214456415194
179083,Modify the molecule C[NH+](C)CCn1cnc2ccsc2c1=O to decrease its QED value.,C[NH+](C)CCn1cnc2ccsc2c1=O,0.7705384628452419
68661,Optimize the molecule COCC[NH+](CC1CCC(C[NH3+])CC1)C1CC1 to have a lower QED value.,COCC[NH+](CC1CCC(C[NH3+])CC1)C1CC1,0.6338418469594994
29402,Modify the molecule Cc1nc(CC(=O)N2[C@@H](C)[C@@H](c3ccccc3)OC[C@H]2C)cs1 to increase its QED value.,Cc1nc(CC(=O)N2[C@@H](C)[C@@H](c3ccccc3)OC[C@H]2C)cs1,0.8663680629027246
52028,Modify the molecule OC1(CNc2nc[nH+]c3c2CCCCC3)CCCCC1 to have a lower QED value.,OC1(CNc2nc[nH+]c3c2CCCCC3)CCCCC1,0.8326550649481153
19573,Please optimize the molecule CCN(c1cncc(C[NH3+])n1)[C@H](C)COC to have a higher QED value.,CCN(c1cncc(C[NH3+])n1)[C@H](C)COC,0.7443243194623813
80396,Optimize the molecule COc1cc(C(=O)N[C@H](C)C(=O)N2CCC3(CC2)[NH2+]CCC2=NC=N[C@H]23)cc(OC)c1OC to have a higher QED value.,COc1cc(C(=O)N[C@H](C)C(=O)N2CCC3(CC2)[NH2+]CCC2=NC=N[C@H]23)cc(OC)c1OC,0.6226967571435913
15664,Optimize the molecule CCOC(=O)c1ccc(C)cc1OC(=S)N(C)C to have a higher QED value.,CCOC(=O)c1ccc(C)cc1OC(=S)N(C)C,0.6208797416029073
159241,Modify the molecule O=C(Nc1c(F)cc(F)cc1F)c1cnc(-c2cccs2)s1 to have a lower QED value.,O=C(Nc1c(F)cc(F)cc1F)c1cnc(-c2cccs2)s1,0.7603951409113612
81718,Modify the molecule Cc1ccc([C@H](N)C2([NH+](C)C)CCCC2)cn1 to have a higher QED value.,Cc1ccc([C@H](N)C2([NH+](C)C)CCCC2)cn1,0.814005532551234
79822,Modify the molecule CCOC(=O)[C@]1(N)CC[C@@H](n2ccnc2-c2cccs2)C1 to increase its QED value.,CCOC(=O)[C@]1(N)CC[C@@H](n2ccnc2-c2cccs2)C1,0.8814815457492357
98430,Please modify the molecule CC[C@@H](c1ccc(F)cc1F)[NH+](C)CC(=O)Nc1cc(C)on1 to increase its QED value.,CC[C@@H](c1ccc(F)cc1F)[NH+](C)CC(=O)Nc1cc(C)on1,0.8526806998205156
199652,Modify the molecule CS(=O)(=O)[C@H]1CCC[C@@H](Oc2ccccc2/C(N)=N/O)C1 to increase its QED value.,CS(=O)(=O)[C@H]1CCC[C@@H](Oc2ccccc2/C(N)=N/O)C1,0.3796515689412168
186561,Please modify the molecule C[C@@H](C(=O)Nc1ccccc1Cl)[NH+]1CCCN(c2nc3ccccc3[nH]2)CC1 to decrease its QED value.,C[C@@H](C(=O)Nc1ccccc1Cl)[NH+]1CCCN(c2nc3ccccc3[nH]2)CC1,0.6316502285417935
104440,Modify the molecule Cc1ccc([C@](C)(O)CNC(=O)NC[C@@H](C)C[NH+]2CCCCC2)o1 to decrease its QED value.,Cc1ccc([C@](C)(O)CNC(=O)NC[C@@H](C)C[NH+]2CCCCC2)o1,0.5937580022859311
36335,Modify the molecule COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c(c2=O)S[C@H](C)C3)cc1 to have a lower QED value.,COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3c(c2=O)S[C@H](C)C3)cc1,0.39256759033091815
76114,Modify the molecule CC[C@@H]1CCCCN1C(=O)CNc1ccc2oc(=O)n(C)c2c1 to have a lower QED value.,CC[C@@H]1CCCCN1C(=O)CNc1ccc2oc(=O)n(C)c2c1,0.9396183088724697
73279,Modify the molecule COCC(=O)N1CC[C@@H](c2c(C(=O)N(C)C)sc3ncccc23)C1 to have a lower QED value.,COCC(=O)N1CC[C@@H](c2c(C(=O)N(C)C)sc3ncccc23)C1,0.8481487533341994
161425,Please modify the molecule O=C(NCc1ccccn1)Nc1ccn(-c2ccc(Cl)cc2Cl)n1 to increase its QED value.,O=C(NCc1ccccn1)Nc1ccn(-c2ccc(Cl)cc2Cl)n1,0.7395942260073263
10497,Please modify the molecule Cc1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1Br to decrease its QED value.,Cc1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1Br,0.7920792613915503
211401,Modify the molecule C[C@@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1ccc2c(c1)CCC2 to decrease its QED value.,C[C@@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1ccc2c(c1)CCC2,0.7038301844363274
156516,Optimize the molecule CC(=O)Oc1ccc(N2CC=C(c3ccccc3)CC2)cc1 to have a lower QED value.,CC(=O)Oc1ccc(N2CC=C(c3ccccc3)CC2)cc1,0.6346090201468549
80961,Optimize the molecule c1ccc2cc(C3OCCCO3)ccc2c1 to have a lower QED value.,c1ccc2cc(C3OCCCO3)ccc2c1,0.7249270745271791
138856,Modify the molecule CC(C)(C)[NH2+]C[C@]1(Cc2cc(F)cc(Br)c2)CCOC1 to have a higher QED value.,CC(C)(C)[NH2+]C[C@]1(Cc2cc(F)cc(Br)c2)CCOC1,0.8922502977873666
22479,Modify the molecule Cc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)no1 to have a lower QED value.,Cc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)no1,0.7808444531863935
71051,Modify the molecule Cc1cc(C(=O)NCc2cccc(NC(C)C)c2)c(F)cc1F to decrease its QED value.,Cc1cc(C(=O)NCc2cccc(NC(C)C)c2)c(F)cc1F,0.8739161139058468
13408,Modify the molecule O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)Nc1nnc(CCc2ccccc2)s1 to have a higher QED value.,O=C(C[C@H]1NC(=O)c2ccccc2N=C1O)Nc1nnc(CCc2ccccc2)s1,0.5655897693650862
246880,Modify the molecule Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)nc1 to have a lower QED value.,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)nc1,0.8721413776463192
241394,Modify the molecule N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1 to have a lower QED value.,N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1,0.7353436882107731
113355,Please optimize the molecule O=C(NCCc1c(F)cccc1F)NCc1ccc(-n2ccnc2)c(F)c1 to have a higher QED value.,O=C(NCCc1c(F)cccc1F)NCc1ccc(-n2ccnc2)c(F)c1,0.6953881764171509
236812,Modify the molecule Cc1csc(C(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCCC4)c1 to have a lower QED value.,Cc1csc(C(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCCC4)c1,0.7409127997023773
106412,Modify the molecule O=C(CCc1ccccc1)N1C(=O)[C@H]2CCCCN2C(=O)c2ccccc21 to increase its QED value.,O=C(CCc1ccccc1)N1C(=O)[C@H]2CCCCN2C(=O)c2ccccc21,0.8425546603304239
72827,Please modify the molecule CCC[C@H]1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C[C@@H]1[NH3+] to increase its QED value.,CCC[C@H]1CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C[C@@H]1[NH3+],0.6751902241693479
207537,Please modify the molecule CCC(C)(C)c1ccc(OCC[C@@H]2CCC[C@H]2O)cc1 to increase its QED value.,CCC(C)(C)c1ccc(OCC[C@@H]2CCC[C@H]2O)cc1,0.8389027889400973
20967,Modify the molecule O=C1N=C([O-])C2(C(=O)N1)[C@H](c1cccc(Cl)c1)NC(=S)N[C@@H]2c1cccc(Cl)c1 to have a higher QED value.,O=C1N=C([O-])C2(C(=O)N1)[C@H](c1cccc(Cl)c1)NC(=S)N[C@@H]2c1cccc(Cl)c1,0.6091424881530568
113234,Modify the molecule COc1ccc(C[C@H]([NH3+])CCC[C@H]2CCCO2)cn1 to increase its QED value.,COc1ccc(C[C@H]([NH3+])CCC[C@H]2CCCO2)cn1,0.8142391804304858
103252,Optimize the molecule C[C@@H](NC(=O)C[NH+]1CC=C(c2ccc(Cl)cc2)CC1)C(=O)N(C)C to have a higher QED value.,C[C@@H](NC(=O)C[NH+]1CC=C(c2ccc(Cl)cc2)CC1)C(=O)N(C)C,0.8170393433694982
44343,Please modify the molecule C[C@H]1[C@H](c2ccc(Br)cc2)OCCN1C(=O)NCCOc1cccnc1 to increase its QED value.,C[C@H]1[C@H](c2ccc(Br)cc2)OCCN1C(=O)NCCOc1cccnc1,0.7537578127558765
92213,Optimize the molecule COC(=O)CN1CCN(c2cccc(C)c2C)CC1 to have a higher QED value.,COC(=O)CN1CCN(c2cccc(C)c2C)CC1,0.7746633834007074
68792,Please modify the molecule CCN(CC)c1ccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1 to decrease its QED value.,CCN(CC)c1ccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)cc1,0.799080918805022
180045,Modify the molecule O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1 to increase its QED value.,O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1,0.6917586051087862
132866,Optimize the molecule CSc1ccc(NC(=O)C(=O)N(C)CCc2ccccc2)cc1F to have a higher QED value.,CSc1ccc(NC(=O)C(=O)N(C)CCc2ccccc2)cc1F,0.6681291235482372
230651,Please optimize the molecule COC(=O)[C@H](C)Sc1ccccc1C(=O)Nc1nc2c(C)cccc2s1 to have a higher QED value.,COC(=O)[C@H](C)Sc1ccccc1C(=O)Nc1nc2c(C)cccc2s1,0.5160503042416518
94040,Modify the molecule Clc1ccc(OC2CC[NH2+]CC2)cc1Cl to decrease its QED value.,Clc1ccc(OC2CC[NH2+]CC2)cc1Cl,0.850371516815336
55675,Optimize the molecule COCCN1CCN(C(=O)N[C@H](C)c2ccc(Cl)s2)CC1=O to have a lower QED value.,COCCN1CCN(C(=O)N[C@H](C)c2ccc(Cl)s2)CC1=O,0.8870210126889518
189399,Modify the molecule CC[C@@H](C)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1F to have a lower QED value.,CC[C@@H](C)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1F,0.8491425048852783
248289,Optimize the molecule CC(=O)O[C@H](C)c1ccc(OC(F)(F)F)cc1 to have a lower QED value.,CC(=O)O[C@H](C)c1ccc(OC(F)(F)F)cc1,0.7703130699782393
207418,Modify the molecule Nc1ccc2oc(NCc3ccsc3)nc2c1 to have a higher QED value.,Nc1ccc2oc(NCc3ccsc3)nc2c1,0.695899992898018
25649,Please optimize the molecule COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)N(C)C3CCCCC3)C2)cc1 to have a higher QED value.,COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)N(C)C3CCCCC3)C2)cc1,0.718387251424209
55174,Please modify the molecule COc1ccc(CN(C)C(=O)[C@@H](C)Cc2ccccc2F)cc1C to increase its QED value.,COc1ccc(CN(C)C(=O)[C@@H](C)Cc2ccccc2F)cc1C,0.8021180792488648
182741,Modify the molecule CCN(c1cncc(C(=O)OC)n1)C1CC[NH2+]CC1 to have a higher QED value.,CCN(c1cncc(C(=O)OC)n1)C1CC[NH2+]CC1,0.7643705473601959
223052,Modify the molecule Cc1noc(CCNS(=O)(=O)c2csc3ccc(Cl)cc23)n1 to have a higher QED value.,Cc1noc(CCNS(=O)(=O)c2csc3ccc(Cl)cc23)n1,0.7584494108347255
102239,Optimize the molecule Cn1c(CCCNC(=O)c2cc3ccoc3cn2)nc2ccccc21 to have a lower QED value.,Cn1c(CCCNC(=O)c2cc3ccoc3cn2)nc2ccccc21,0.5693320700481032
222579,Modify the molecule CCCCNC(=O)C[NH+](C)[C@@H](C)c1ccccc1 to increase its QED value.,CCCCNC(=O)C[NH+](C)[C@@H](C)c1ccccc1,0.699080736909284
125996,Please modify the molecule CSc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1 to increase its QED value.,CSc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1,0.46695600440180607
110170,Modify the molecule CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1 to have a higher QED value.,CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1,0.4482080460809519
95444,Modify the molecule CC1=C(C(=O)N2CCOCC2)[C@@H](c2csc(C(C)C)n2)NC(=S)N1C to have a lower QED value.,CC1=C(C(=O)N2CCOCC2)[C@@H](c2csc(C(C)C)n2)NC(=S)N1C,0.8120720962001261
174345,Please modify the molecule Cc1ccn(-c2ccc(NCCc3ccccn3)nn2)n1 to increase its QED value.,Cc1ccn(-c2ccc(NCCc3ccccn3)nn2)n1,0.7740681364408665
200731,Modify the molecule CCOC(=O)CCn1nccc1C to decrease its QED value.,CCOC(=O)CCn1nccc1C,0.6558326838538168
78604,Modify the molecule CC(=O)Oc1ccc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1 to increase its QED value.,CC(=O)Oc1ccc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1,0.5403418388655346
166297,Please modify the molecule C=CC[S@](=O)C/C=C\[S@](=O)CC to decrease its QED value.,C=CC[S@](=O)C/C=C\[S@](=O)CC,0.6120415219937544
75542,Please modify the molecule CN(C)C(=O)c1ccc(NC(=O)CSC(c2ccccc2)c2ccccc2)cc1 to increase its QED value.,CN(C)C(=O)c1ccc(NC(=O)CSC(c2ccccc2)c2ccccc2)cc1,0.6123896133120464
210036,Optimize the molecule O=C(N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1ccsc1 to have a higher QED value.,O=C(N[C@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1ccsc1,0.9318000852145967
66541,Modify the molecule COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1 to have a higher QED value.,COc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CC[NH+](C)C)cc1,0.7037203731766055
87121,Optimize the molecule COC(=O)[C@]1(F)CCN(C(=O)c2cc(C)n(C)n2)C1 to have a higher QED value.,COC(=O)[C@]1(F)CCN(C(=O)c2cc(C)n(C)n2)C1,0.7314650755220398
187837,Modify the molecule COC1CCN(C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)CC1 to increase its QED value.,COC1CCN(C(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)CC1,0.9271680231945508
90294,Please optimize the molecule CCN(CC(=O)NCc1cccs1)C(=O)C[N+]12CCN(CC1)CC2 to have a higher QED value.,CCN(CC(=O)NCc1cccs1)C(=O)C[N+]12CCN(CC1)CC2,0.7219067461484181
49296,Optimize the molecule COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)COc2ccc(C=O)cc2)cc1 to have a higher QED value.,COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)COc2ccc(C=O)cc2)cc1,0.5191153946546186
127599,Modify the molecule C[C@H]1CCC[C@H]([NH+]2CCN(C(=O)c3cccc4ccccc34)CC2)C1 to have a higher QED value.,C[C@H]1CCC[C@H]([NH+]2CCN(C(=O)c3cccc4ccccc34)CC2)C1,0.8954197850342591
216789,Modify the molecule C[NH2+]C[C@@]1(c2cccc(Cl)c2)CC[C@H]1C to have a lower QED value.,C[NH2+]C[C@@]1(c2cccc(Cl)c2)CC[C@H]1C,0.8110222957930965
64184,Modify the molecule Cc1nnc(N2CCCN(c3ncccc3C#N)CC2)s1 to have a lower QED value.,Cc1nnc(N2CCCN(c3ncccc3C#N)CC2)s1,0.8425581726268144
36843,Modify the molecule COc1cc([C@H]2Nc3ccc(C(=O)NC(C)(C)C)cc3[C@@H]3C=CC[C@@H]23)cc(OC)c1OC to have a higher QED value.,COc1cc([C@H]2Nc3ccc(C(=O)NC(C)(C)C)cc3[C@@H]3C=CC[C@@H]23)cc(OC)c1OC,0.6409132976795814
35125,Optimize the molecule CC(C)(O)CC[C@H]1C[C@@H](C(C)(C)C)CCC1=O to have a lower QED value.,CC(C)(O)CC[C@H]1C[C@@H](C(C)(C)C)CCC1=O,0.8185393782573827
172211,Modify the molecule O=C(NCc1ccncc1)C(=O)Nc1ccccc1I to increase its QED value.,O=C(NCc1ccncc1)C(=O)Nc1ccccc1I,0.6308557913615404
244637,Optimize the molecule Cc1cccc(CC(=O)N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)c1 to have a lower QED value.,Cc1cccc(CC(=O)N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)c1,0.8030333236629773
111955,Modify the molecule CN(c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1cccs1 to have a higher QED value.,CN(c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1cccs1,0.5445951804586724
64845,Modify the molecule Fc1cccnc1NC[C@H]1CN2CCC[C@@H]2CO1 to decrease its QED value.,Fc1cccnc1NC[C@H]1CN2CCC[C@@H]2CO1,0.8830299394747095
239501,Modify the molecule C#CCN1CCN(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 to have a higher QED value.,C#CCN1CCN(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,0.7634696263005192
89037,Please modify the molecule O=C1C[NH+](C2Cc3ccccc3C2)C[C@H](OCC2CC2)CN1Cc1cccnc1 to decrease its QED value.,O=C1C[NH+](C2Cc3ccccc3C2)C[C@H](OCC2CC2)CN1Cc1cccnc1,0.8055332097083271
121940,Please modify the molecule C[C@@H](C(=O)NCCOc1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O to decrease its QED value.,C[C@@H](C(=O)NCCOc1ccc(Cl)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O,0.6088596049140813
26127,Optimize the molecule CC(C)(C)OC(=O)N[C@H](CNc1cnccc1C#N)C1CC1 to have a lower QED value.,CC(C)(C)OC(=O)N[C@H](CNc1cnccc1C#N)C1CC1,0.872840601985116
100015,Optimize the molecule Cc1c(NC(=O)C2(c3ccccc3)CC2)cccc1[N+](=O)[O-] to have a lower QED value.,Cc1c(NC(=O)C2(c3ccccc3)CC2)cccc1[N+](=O)[O-],0.692099041448195
138952,Modify the molecule CCNC(=O)[C@@H](CC)Oc1ccccc1 to increase its QED value.,CCNC(=O)[C@@H](CC)Oc1ccccc1,0.8013797284868712
58861,Modify the molecule CCc1cnc(CNC(=O)NCc2cn(C)nc2CC)s1 to have a lower QED value.,CCc1cnc(CNC(=O)NCc2cn(C)nc2CC)s1,0.8571807993873284
116461,Please optimize the molecule O=C(Oc1ccc(OCC2CC2)cc1)[C@H]1CCCS1 to have a higher QED value.,O=C(Oc1ccc(OCC2CC2)cc1)[C@H]1CCCS1,0.611459805247887
214883,Modify the molecule CN[C@]1(C(=O)OC)CCC[C@H]1CC[NH+]1CCC[C@@H](C)CC1 to decrease its QED value.,CN[C@]1(C(=O)OC)CCC[C@H]1CC[NH+]1CCC[C@@H](C)CC1,0.7445257467791402
171796,Please optimize the molecule CCC[C@H]1CCC(=O)[C@H](C[C@@H]2CCCCO2)C1 to have a lower QED value.,CCC[C@H]1CCC(=O)[C@H](C[C@@H]2CCCCO2)C1,0.7456439020920738
139858,Modify the molecule O=S(=O)(N[C@@H]1CCc2ccccc21)c1c[nH]c2ncccc12 to have a lower QED value.,O=S(=O)(N[C@@H]1CCc2ccccc21)c1c[nH]c2ncccc12,0.7800136865574794
19593,Modify the molecule COc1ccc(C(C)=O)cc1CC(=O)N(C)CC(=O)N(C)C to have a higher QED value.,COc1ccc(C(C)=O)cc1CC(=O)N(C)CC(=O)N(C)C,0.7350744498122393
221506,Please optimize the molecule Cc1ccc2[nH+]c(CN(C)Cc3cccc(Cl)c3Cl)cn2c1 to have a higher QED value.,Cc1ccc2[nH+]c(CN(C)Cc3cccc(Cl)c3Cl)cn2c1,0.7062416611389315
185160,Modify the molecule Cc1nc(C)n(-c2ccccc2NC(=O)N[C@H]2CCC[C@@H]3OCC[C@H]23)n1 to increase its QED value.,Cc1nc(C)n(-c2ccccc2NC(=O)N[C@H]2CCC[C@@H]3OCC[C@H]23)n1,0.886869458588629
165423,Please modify the molecule CC[C@](C)(NC(=O)CCC(=O)c1ccc(F)c(F)c1)c1nccs1 to increase its QED value.,CC[C@](C)(NC(=O)CCC(=O)c1ccc(F)c(F)c1)c1nccs1,0.7707099497965447
18502,Modify the molecule COC(CNC(=S)Nc1ccccc1)OC to have a lower QED value.,COC(CNC(=S)Nc1ccccc1)OC,0.6041687185341862
215213,Modify the molecule CN(CC(=O)N1CCCC1)c1ncnc2sc3c(c12)CCCCC3 to have a lower QED value.,CN(CC(=O)N1CCCC1)c1ncnc2sc3c(c12)CCCCC3,0.8032829126094522
94724,Please optimize the molecule CC[C@](C)([NH2+]CC(=O)NCC(F)(F)F)C(=O)[O-] to have a higher QED value.,CC[C@](C)([NH2+]CC(=O)NCC(F)(F)F)C(=O)[O-],0.584532270903372
75428,Modify the molecule O=C(Cn1cnnn1)Nc1ncc(Cc2ccccc2F)s1 to have a higher QED value.,O=C(Cn1cnnn1)Nc1ncc(Cc2ccccc2F)s1,0.7702676357844546
211366,Modify the molecule Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccc(O)cc1 to have a lower QED value.,Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccc(O)cc1,0.3865582774401796
214853,Please optimize the molecule O=C(NCc1nc(-c2cccs2)n[nH]1)c1ccccc1O to have a higher QED value.,O=C(NCc1nc(-c2cccs2)n[nH]1)c1ccccc1O,0.6884099382788398
228359,Optimize the molecule O=C(Oc1ccc(Cl)c2ccccc12)N1CCCCC1 to have a higher QED value.,O=C(Oc1ccc(Cl)c2ccccc12)N1CCCCC1,0.7745704591791821
64397,Optimize the molecule Cn1nc2n(c1=O)CC[NH+](Cc1cnn(-c3ccccc3)n1)C2 to have a lower QED value.,Cn1nc2n(c1=O)CC[NH+](Cc1cnn(-c3ccccc3)n1)C2,0.6564759668768837
92184,Please modify the molecule COCC[C@H](C)NC(=O)N1CCC[C@H]1C[C@H](O)c1ccccc1 to decrease its QED value.,COCC[C@H](C)NC(=O)N1CCC[C@H]1C[C@H](O)c1ccccc1,0.8118317905897939
13981,Optimize the molecule CCC(=O)N1CCC[C@H](C(=O)NCC(=O)OC2CCCCC2)C1 to have a lower QED value.,CCC(=O)N1CCC[C@H](C(=O)NCC(=O)OC2CCCCC2)C1,0.7799471407676984
224736,Modify the molecule COc1cc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)cc(OC)c1 to have a higher QED value.,COc1cc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)cc(OC)c1,0.7817591804816243
110618,Optimize the molecule CCc1noc(CN(C)CCc2cccs2)n1 to have a higher QED value.,CCc1noc(CN(C)CCc2cccs2)n1,0.790166448106738
41470,Modify the molecule O=C(Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)N1CCCCC1 to have a lower QED value.,O=C(Cn1cnc2c(cnn2-c2ccccc2Cl)c1=O)N1CCCCC1,0.7074455913249973
86152,Modify the molecule O=S(=O)(c1ccc(F)cc1)N1CCN=C1SCc1c(F)cccc1Cl to decrease its QED value.,O=S(=O)(c1ccc(F)cc1)N1CCN=C1SCc1c(F)cccc1Cl,0.7785849416186374
227641,Optimize the molecule c1ccc(CN2CCc3[nH+]cnc(NCCn4ccnn4)c3CC2)nc1 to have a lower QED value.,c1ccc(CN2CCc3[nH+]cnc(NCCn4ccnn4)c3CC2)nc1,0.6997215138982752
207194,Modify the molecule O=C(CCc1ccco1)N1CCC(Nc2cccnn2)CC1 to increase its QED value.,O=C(CCc1ccco1)N1CCC(Nc2cccnn2)CC1,0.9153617014901674
166577,Optimize the molecule C/C(=C/c1ccc(F)cc1)C(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1 to have a lower QED value.,C/C(=C/c1ccc(F)cc1)C(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1,0.7969333282878932
48521,Please optimize the molecule CC1(C)CN(Cc2ccc(-c3nc([C@H]4CCC[NH2+]C4)cc(=O)[nH]3)cc2)CCO1 to have a lower QED value.,CC1(C)CN(Cc2ccc(-c3nc([C@H]4CCC[NH2+]C4)cc(=O)[nH]3)cc2)CCO1,0.8388796035022642
98277,Modify the molecule Cn1cc[nH+]c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 to decrease its QED value.,Cn1cc[nH+]c1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,0.7407308582946492
97915,Please optimize the molecule CCc1c(C)nn([C@@H]2CCCC(C)(C)[C@@H]2[NH3+])c1C to have a lower QED value.,CCc1c(C)nn([C@@H]2CCCC(C)(C)[C@@H]2[NH3+])c1C,0.8605912046450273
109222,Please optimize the molecule COc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(C(C)=O)cc2)cc1F to have a lower QED value.,COc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(C(C)=O)cc2)cc1F,0.635798089832449
141494,Modify the molecule C[C@H]1CCc2sc(-c3nnc(SCc4nc5ccc(Cl)cc5n4CCO)o3)cc2C1 to increase its QED value.,C[C@H]1CCc2sc(-c3nnc(SCc4nc5ccc(Cl)cc5n4CCO)o3)cc2C1,0.39778295702040684
163234,Optimize the molecule O=C(Cc1csc(NC(=O)Nc2ccccc2)n1)Nc1cccc(Br)c1 to have a higher QED value.,O=C(Cc1csc(NC(=O)Nc2ccccc2)n1)Nc1cccc(Br)c1,0.5463150344948328
156720,Please optimize the molecule COc1ccc2c(c1)=C[C@H](/C=C1\N=C(c3ccccc3)OC1=O)C(=O)[NH+]=2 to have a lower QED value.,COc1ccc2c(c1)=C[C@H](/C=C1\N=C(c3ccccc3)OC1=O)C(=O)[NH+]=2,0.5836323248518878
20190,Modify the molecule COc1ccccc1N1C(=O)S/C(=C(/C)c2ccc(C)c(C)c2)C1=O to decrease its QED value.,COc1ccccc1N1C(=O)S/C(=C(/C)c2ccc(C)c(C)c2)C1=O,0.7331369570579759
66120,Optimize the molecule Cc1ccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1 to have a lower QED value.,Cc1ccc(NC(=O)[C@H](C)Oc2cccc3ccccc23)cc1,0.7674019419523369
239272,Modify the molecule CCc1ocnc1C(=O)NCCn1cnnc1C(C)C to have a higher QED value.,CCc1ocnc1C(=O)NCCn1cnnc1C(C)C,0.8617467938318456
198800,Modify the molecule CCc1cc2c(NCC(=O)N[C@@H](c3ccc(C)cc3)c3cccnc3)ncnc2s1 to decrease its QED value.,CCc1cc2c(NCC(=O)N[C@@H](c3ccc(C)cc3)c3cccnc3)ncnc2s1,0.46928027044950915
164135,Please modify the molecule COc1nnc(Cl)c2ccncc12 to decrease its QED value.,COc1nnc(Cl)c2ccncc12,0.6949176067539795
201265,Please optimize the molecule Cc1cc(Br)cnc1N1CCCC[C@@H]1CCCl to have a higher QED value.,Cc1cc(Br)cnc1N1CCCC[C@@H]1CCCl,0.7789252266642801
47300,Optimize the molecule COc1cccc(C(=O)N2c3ncnn3[C@@H](c3ccccc3)C[C@H]2c2ccc(C)cc2)c1 to have a lower QED value.,COc1cccc(C(=O)N2c3ncnn3[C@@H](c3ccccc3)C[C@H]2c2ccc(C)cc2)c1,0.463769584439398
217896,Modify the molecule COc1ccc(C(=O)N2C[C@@H](C(C)C)Nc3ccccc32)nn1 to increase its QED value.,COc1ccc(C(=O)N2C[C@@H](C(C)C)Nc3ccccc32)nn1,0.943267238245932
200960,Please optimize the molecule CC[NH2+]C1CCC(N(C)c2ccc(F)cn2)CC1 to have a lower QED value.,CC[NH2+]C1CCC(N(C)c2ccc(F)cn2)CC1,0.8816779992124277
149695,Modify the molecule O=C(Nc1ccccc1F)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1 to have a higher QED value.,O=C(Nc1ccccc1F)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1,0.8323439075953898
57741,Please optimize the molecule c1ccc2c(C[NH+]3CCC(CCN4CCOCC4)CC3)cccc2c1 to have a lower QED value.,c1ccc2c(C[NH+]3CCC(CCN4CCOCC4)CC3)cccc2c1,0.9005771032035063
211980,Modify the molecule Cc1ccc(NC(=O)Nc2ccccc2C)cc1I to increase its QED value.,Cc1ccc(NC(=O)Nc2ccccc2C)cc1I,0.7525476077103157
19868,Modify the molecule COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1 to decrease its QED value.,COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1,0.6359521117676152
242559,Please modify the molecule C[C@H](NC(=O)c1ccoc1)C(=O)N(C)C[C@H]1COc2ccccc2O1 to decrease its QED value.,C[C@H](NC(=O)c1ccoc1)C(=O)N(C)C[C@H]1COc2ccccc2O1,0.8927578266711355
202869,Please optimize the molecule O=C(NCc1ccccc1Cn1cccn1)N1CCN(Cc2ccc(Cl)s2)CC1 to have a higher QED value.,O=C(NCc1ccccc1Cn1cccn1)N1CCN(Cc2ccc(Cl)s2)CC1,0.6499780730813217
93795,Please modify the molecule COc1ccc2c(=O)cc(C(=O)N(C)Cc3cccc(F)c3)oc2c1 to decrease its QED value.,COc1ccc2c(=O)cc(C(=O)N(C)Cc3cccc(F)c3)oc2c1,0.7310392976132561
31617,Optimize the molecule COc1cccc(-c2noc3c2C[NH2+]CC3)c1 to have a lower QED value.,COc1cccc(-c2noc3c2C[NH2+]CC3)c1,0.8375373088046315
167899,Modify the molecule CSc1ncccc1C(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1 to decrease its QED value.,CSc1ncccc1C(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1,0.7626927930656732
226008,Please optimize the molecule CCCOC(=O)c1ccc(S(=O)(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cc1 to have a higher QED value.,CCCOC(=O)c1ccc(S(=O)(=O)N2CC[C@H]3CC[C@@H](C2)[NH+]3C)cc1,0.7779693750748639
172523,Please modify the molecule Nc1c(Nc2ccc(Cl)cc2)ncnc1N1CCCCC1 to increase its QED value.,Nc1c(Nc2ccc(Cl)cc2)ncnc1N1CCCCC1,0.9088374097302127
14770,Please modify the molecule CCS[C@@H]1CCCC[C@H]1NC(=O)Nc1cnn(CC(C)C)c1 to decrease its QED value.,CCS[C@@H]1CCCC[C@H]1NC(=O)Nc1cnn(CC(C)C)c1,0.8381150095905598
25891,Please optimize the molecule Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)nc1 to have a lower QED value.,Cc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCC3)nc1,0.9416444620490536
85448,Modify the molecule CCc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)sc1C to have a lower QED value.,CCc1cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)sc1C,0.8563087746733069
169964,Optimize the molecule COc1cccc(NC(=O)N2CC[NH+](CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1 to have a lower QED value.,COc1cccc(NC(=O)N2CC[NH+](CCNC(=O)c3ccc4c(c3)OCO4)CC2)c1,0.6274816994315664
195338,Optimize the molecule C[C@H](CNC(=O)NCCC(=O)NC1CCCCC1)N1CCc2ccccc21 to have a lower QED value.,C[C@H](CNC(=O)NCCC(=O)NC1CCCCC1)N1CCc2ccccc21,0.6887073295593201
191691,Please optimize the molecule COc1ccc(C(=O)N2CCN(C(=O)[C@H]3C=C(C4CC4)N=N3)CC2)cc1OC to have a higher QED value.,COc1ccc(C(=O)N2CCN(C(=O)[C@H]3C=C(C4CC4)N=N3)CC2)cc1OC,0.7784077932657997
189687,Please modify the molecule CC(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 to increase its QED value.,CC(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12,0.6923619463064509
175382,Modify the molecule Cc1ccc2ncc(CN3CCC([NH+]4CCC[C@@H]4C)CC3)n2c1 to have a higher QED value.,Cc1ccc2ncc(CN3CCC([NH+]4CCC[C@@H]4C)CC3)n2c1,0.9324191590074568
234694,Please modify the molecule Cc1cccc(CNC(=O)Cc2c[nH]c3cc(F)ccc23)n1 to decrease its QED value.,Cc1cccc(CNC(=O)Cc2c[nH]c3cc(F)ccc23)n1,0.7777062769142338
219697,Optimize the molecule COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1 to have a higher QED value.,COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1,0.7912223293794016
118864,Modify the molecule Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C to have a higher QED value.,Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,0.8027693443378446
239164,Optimize the molecule COCCn1c(C)cc(CN2CCO[C@H](c3cccc(OC)c3)C2)c1C to have a lower QED value.,COCCn1c(C)cc(CN2CCO[C@H](c3cccc(OC)c3)C2)c1C,0.7605677545102972
50126,Optimize the molecule O=C(Cn1nc(-c2ccccc2)ccc1=O)NNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 to have a lower QED value.,O=C(Cn1nc(-c2ccccc2)ccc1=O)NNC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,0.3552497503062418
93697,Modify the molecule CC[C@@H](C(=O)N[C@@H](C)c1ccccc1N)c1ccccc1 to increase its QED value.,CC[C@@H](C(=O)N[C@@H](C)c1ccccc1N)c1ccccc1,0.8225819898034338
39579,Please optimize the molecule C[NH+]1CCN(c2cccc(Cl)c2C[NH2+]C[C@H]2CCC[C@H]2O)CC1 to have a higher QED value.,C[NH+]1CCN(c2cccc(Cl)c2C[NH2+]C[C@H]2CCC[C@H]2O)CC1,0.7012380230912754
71887,Modify the molecule Cc1ccc(S(=O)(=O)C[C@@H](SC#N)c2ccccc2)cc1 to have a lower QED value.,Cc1ccc(S(=O)(=O)C[C@@H](SC#N)c2ccccc2)cc1,0.7885639313862156
176640,Please modify the molecule C[C@H](CCc1ccccc1)CC(=O)NC1CC[NH+](C)CC1 to increase its QED value.,C[C@H](CCc1ccccc1)CC(=O)NC1CC[NH+](C)CC1,0.816179490139379
116050,Optimize the molecule O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1nc(-c2ccccc2)cs1 to have a higher QED value.,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1nc(-c2ccccc2)cs1,0.46126642552169617
75886,Modify the molecule Cc1ccccc1CNC(=O)[C@H](C)Nc1ccc2[nH]c(=O)[nH]c2c1 to have a higher QED value.,Cc1ccccc1CNC(=O)[C@H](C)Nc1ccc2[nH]c(=O)[nH]c2c1,0.5802858478294652
134256,Please modify the molecule COc1ccc(C[NH2+]Cc2cccn2-c2sc(C)c(C)c2C(=O)[O-])cc1 to decrease its QED value.,COc1ccc(C[NH2+]Cc2cccn2-c2sc(C)c(C)c2C(=O)[O-])cc1,0.689272116767967
129005,Please optimize the molecule CC1(CNC(=O)CCn2nnc3ccccc3c2=O)Cc2ccccc2C1 to have a higher QED value.,CC1(CNC(=O)CCn2nnc3ccccc3c2=O)Cc2ccccc2C1,0.7540639130688215
116246,Please modify the molecule CC1CCN(C(=O)c2ccccc2NC(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 to decrease its QED value.,CC1CCN(C(=O)c2ccccc2NC(=O)N2C[C@H](C)O[C@@H](C)C2)CC1,0.8819775877528219
20993,Modify the molecule CCNC(=O)c1ccc(CNC(=O)N2CCc3sccc3[C@@H]2CC)cc1 to decrease its QED value.,CCNC(=O)c1ccc(CNC(=O)N2CCc3sccc3[C@@H]2CC)cc1,0.8414603503641155
135738,Modify the molecule COc1ccc(CCCC(=O)Nc2nc3c(s2)COCC3)cc1F to increase its QED value.,COc1ccc(CCCC(=O)Nc2nc3c(s2)COCC3)cc1F,0.8681031451005004
73656,Please modify the molecule CC(C)c1nnc2n1N=C(C(C)(C)C)CS2 to increase its QED value.,CC(C)c1nnc2n1N=C(C(C)(C)C)CS2,0.7552667227424721
158359,Modify the molecule CC[C@@](C)([C@H]([NH3+])Cc1cc(C)nn1C)N1CCOCC1 to increase its QED value.,CC[C@@](C)([C@H]([NH3+])Cc1cc(C)nn1C)N1CCOCC1,0.8488486614160471
18926,Optimize the molecule CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@H](C)C(C)C)n3C)cc2C1 to have a lower QED value.,CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N[C@@H](C)C(C)C)n3C)cc2C1,0.6961514614701905
138523,Modify the molecule Cc1ccc(NC(=O)C[C@H]2Sc3nnc(C)n3NC2=O)cc1 to increase its QED value.,Cc1ccc(NC(=O)C[C@H]2Sc3nnc(C)n3NC2=O)cc1,0.8946292790099218
219197,Optimize the molecule COc1ccc(CN2CCN(c3ncccn3)CC2)cc1F to have a higher QED value.,COc1ccc(CN2CCN(c3ncccn3)CC2)cc1F,0.8632518453721512
224646,Optimize the molecule CC1(C)CN(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)C1(C)C to have a lower QED value.,CC1(C)CN(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)C1(C)C,0.7806836189112751
183859,Modify the molecule CCn1ccnc(N2CC[C@]3(CCOC3)C2)c1=O to have a higher QED value.,CCn1ccnc(N2CC[C@]3(CCOC3)C2)c1=O,0.7803919592433884
146506,Please modify the molecule C[NH+](C)Cc1c(C(=O)NCc2ccc([S@@](C)=O)cc2)oc2ccccc12 to decrease its QED value.,C[NH+](C)Cc1c(C(=O)NCc2ccc([S@@](C)=O)cc2)oc2ccccc12,0.6938524716054375
154149,Modify the molecule COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(C)s3)C1)CC2 to have a higher QED value.,COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(C)s3)C1)CC2,0.6798590507896295
114236,Modify the molecule Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3N3C[C@H](C)O[C@@H](C)C3)CC2)o1 to decrease its QED value.,Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3N3C[C@H](C)O[C@@H](C)C3)CC2)o1,0.8525555538191127
150814,Optimize the molecule C[C@@H](C[NH2+]C1CC1)C[C@@H]1CCO[C@]2(CCOC2)C1 to have a lower QED value.,C[C@@H](C[NH2+]C1CC1)C[C@@H]1CCO[C@]2(CCOC2)C1,0.802989018754096
240154,Optimize the molecule C[C@H]1CSC(NC[C@]2(C)CCCO2)=[NH+]1 to have a lower QED value.,C[C@H]1CSC(NC[C@]2(C)CCCO2)=[NH+]1,0.6647224806843703
226939,Please modify the molecule Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n(C)c12 to increase its QED value.,Cc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)n(C)c12,0.6599783427384045
203251,Optimize the molecule Cc1cc(F)cc(N[C@]2(CO)CCC[C@H](C)[C@@H]2C)c1 to have a lower QED value.,Cc1cc(F)cc(N[C@]2(CO)CCC[C@H](C)[C@@H]2C)c1,0.8724165286287558
45788,Please modify the molecule CC(=O)c1cccc(NC(=O)N2CCC(C(=O)N(C)C(C)C)CC2)c1 to decrease its QED value.,CC(=O)c1cccc(NC(=O)N2CCC(C(=O)N(C)C(C)C)CC2)c1,0.8529895326463032
33694,Optimize the molecule O=C1CN(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c2ccccc2N1 to have a higher QED value.,O=C1CN(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c2ccccc2N1,0.43580760812932573
224402,Modify the molecule COC(=O)c1cc(N)ccc1N1CCCCC1 to decrease its QED value.,COC(=O)c1cc(N)ccc1N1CCCCC1,0.6282167854079315
206270,Please modify the molecule Cc1cccc(-c2nc(CNC(=O)c3cccnc3)cs2)c1 to increase its QED value.,Cc1cccc(-c2nc(CNC(=O)c3cccnc3)cs2)c1,0.802913795039268
77738,Modify the molecule C[C@@H](Cn1cccn1)OC(=O)[C@H]1C[C@@H]1c1ccccc1F to have a lower QED value.,C[C@@H](Cn1cccn1)OC(=O)[C@H]1C[C@@H]1c1ccccc1F,0.7946278472797456
202967,Please modify the molecule O=C(c1ccccc1)N1CCN(C(=O)c2nnn[n-]2)CC1 to decrease its QED value.,O=C(c1ccccc1)N1CCN(C(=O)c2nnn[n-]2)CC1,0.7330623012924161
243248,Optimize the molecule Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccccc2-c2nc3ccccc3s2)no1 to have a higher QED value.,Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccccc2-c2nc3ccccc3s2)no1,0.41139226187707795
112869,Modify the molecule O=C([O-])c1c(F)cccc1Oc1cccc(Cl)c1 to increase its QED value.,O=C([O-])c1c(F)cccc1Oc1cccc(Cl)c1,0.8571185999846689
22128,Modify the molecule CC(C)(C)c1cc(NC(=O)NCc2cc(F)ccc2F)n(C(C)(C)C)n1 to have a higher QED value.,CC(C)(C)c1cc(NC(=O)NCc2cc(F)ccc2F)n(C(C)(C)C)n1,0.8402246207246531
95462,Modify the molecule Cc1ccccc1NC(=S)NNC(=O)c1ccoc1C to decrease its QED value.,Cc1ccccc1NC(=S)NNC(=O)c1ccoc1C,0.5854308659383993
159775,Please optimize the molecule CC[C@H]1CS/C(=N\c2ccccc2)N1 to have a lower QED value.,CC[C@H]1CS/C(=N\c2ccccc2)N1,0.804323246009737
213558,Please modify the molecule Cc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1C to decrease its QED value.,Cc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1C,0.7328633552228401
248641,Modify the molecule CC(=O)c1ccc(NC(=O)Cn2nc3ccc(Sc4ccccc4)nn3c2=O)cc1 to have a higher QED value.,CC(=O)c1ccc(NC(=O)Cn2nc3ccc(Sc4ccccc4)nn3c2=O)cc1,0.48273354203429
118342,Please optimize the molecule C[NH+](Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)CC1CCOCC1 to have a higher QED value.,C[NH+](Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)CC1CCOCC1,0.4986300661637268
142621,Modify the molecule COC(=O)Nc1cccc(OCc2cccc([N+](=O)[O-])c2)c1 to have a higher QED value.,COC(=O)Nc1cccc(OCc2cccc([N+](=O)[O-])c2)c1,0.6752342625408022
69108,Modify the molecule CN1CCCc2cc(CNC(=O)C[C@@H]3CCCO3)ccc21 to have a higher QED value.,CN1CCCc2cc(CNC(=O)C[C@@H]3CCCO3)ccc21,0.923735794923589
112048,Modify the molecule O=C(NCC1(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1 to have a lower QED value.,O=C(NCC1(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1,0.9145257611402692
210898,Modify the molecule CC(C)(C)N1C[C@@H](C(=O)NC2CCCC2)CC1=O to have a lower QED value.,CC(C)(C)N1C[C@@H](C(=O)NC2CCCC2)CC1=O,0.8127999483123806
104966,Optimize the molecule CC(C)c1cc(C(=O)NC[C@](C)(O)c2cccs2)c2ccccc2n1 to have a lower QED value.,CC(C)c1cc(C(=O)NC[C@](C)(O)c2cccs2)c2ccccc2n1,0.7262716535885098
213532,Optimize the molecule CC[C@H](O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1 to have a higher QED value.,CC[C@H](O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1,0.8665808610928641
130269,Optimize the molecule C[NH+](C)C(C)(C)COc1c(C[NH3+])cnc2ccccc12 to have a lower QED value.,C[NH+](C)C(C)(C)COc1c(C[NH3+])cnc2ccccc12,0.8233126868257669
45241,Please modify the molecule CC1(C)CCC[C@](C#N)(Cc2ccccc2F)C1=O to decrease its QED value.,CC1(C)CCC[C@](C#N)(Cc2ccccc2F)C1=O,0.8128967512521922
6975,Optimize the molecule CCn1cc[nH+]c1C[C@@]1(O)CSCCC1(C)C to have a lower QED value.,CCn1cc[nH+]c1C[C@@]1(O)CSCCC1(C)C,0.8936888403990914
84721,Please optimize the molecule O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1csc(-c2ccco2)n1 to have a lower QED value.,O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1csc(-c2ccco2)n1,0.7393561713730823
214747,Please optimize the molecule C[NH+]1CC[C@H](NC(=O)CCS(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1 to have a lower QED value.,C[NH+]1CC[C@H](NC(=O)CCS(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1,0.8018858348657132
125554,Please modify the molecule Cc1nc2sccn2c1CN(C)CC[NH+]1CCN(c2ccccc2)CC1 to decrease its QED value.,Cc1nc2sccn2c1CN(C)CC[NH+]1CCN(c2ccccc2)CC1,0.7135111121274005
186387,Please modify the molecule O=C1N(Cc2cc(F)ccc2F)C[C@@H]2C[NH2+]CCN12 to decrease its QED value.,O=C1N(Cc2cc(F)ccc2F)C[C@@H]2C[NH2+]CCN12,0.8145990590043892
47563,Modify the molecule Fc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2ccc(F)cc2)cc1 to decrease its QED value.,Fc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2ccc(F)cc2)cc1,0.6685454464813965
29505,Optimize the molecule c1cnc(Oc2ccc(C[NH+]3C[C@H]4CC[C@@H]3C4)cc2)cn1 to have a lower QED value.,c1cnc(Oc2ccc(C[NH+]3C[C@H]4CC[C@@H]3C4)cc2)cn1,0.929809384856768
190345,Please optimize the molecule CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O to have a lower QED value.,CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C)N[C@@]3(C(=O)Nc4c(C)cc(C)cc43)[C@@H]2C1=O,0.7937630981152973
236045,Please modify the molecule Cc1ccccc1-c1cc(NC(=O)CSc2nccn2C)n(C)n1 to increase its QED value.,Cc1ccccc1-c1cc(NC(=O)CSc2nccn2C)n(C)n1,0.7249011523969728
121127,Please modify the molecule CCC1(CC)CCN(c2ccc(C[NH2+]C)cc2F)C1 to increase its QED value.,CCC1(CC)CCN(c2ccc(C[NH2+]C)cc2F)C1,0.8670189420834771
154758,Modify the molecule CCCCC[NH+]1CCC(C(=O)N2CCCCC2)CC1 to have a lower QED value.,CCCCC[NH+]1CCC(C(=O)N2CCCCC2)CC1,0.7500153335909158
188193,Modify the molecule COc1ccc(CNC(=O)NC[C@H](O)c2cccs2)cc1 to decrease its QED value.,COc1ccc(CNC(=O)NC[C@H](O)c2cccs2)cc1,0.766639734113503
178723,Please modify the molecule O=C(Cn1nnnc1CN1CCc2ccccc2C1)NCc1cccs1 to increase its QED value.,O=C(Cn1nnnc1CN1CCc2ccccc2C1)NCc1cccs1,0.7153655767824169
33141,Modify the molecule N#CCCn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O to decrease its QED value.,N#CCCn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O,0.8739571830623973
110042,Please optimize the molecule CC[NH+]1CCN(C[C@H]2CCC(C)(C)[C@H]2[NH2+]C)CC1 to have a higher QED value.,CC[NH+]1CCN(C[C@H]2CCC(C)(C)[C@H]2[NH2+]C)CC1,0.675666579791951
32103,Please optimize the molecule CC(=O)c1ccc(NC(=O)CN2CCSc3ccc(Cl)cc32)cc1 to have a lower QED value.,CC(=O)c1ccc(NC(=O)CN2CCSc3ccc(Cl)cc32)cc1,0.8340409537756504
138689,Optimize the molecule CC[C@H](C)C(=O)N[C@@H](C)c1ccc(OC)c(F)c1 to have a lower QED value.,CC[C@H](C)C(=O)N[C@@H](C)c1ccc(OC)c(F)c1,0.8754618246499595
47554,Modify the molecule CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1 to decrease its QED value.,CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1,0.4488506596096927
215703,Modify the molecule Cc1cc(C)c(NC(=O)CO/N=C/c2ccccc2C)c(Cl)c1 to decrease its QED value.,Cc1cc(C)c(NC(=O)CO/N=C/c2ccccc2C)c(Cl)c1,0.6576759497068093
133304,Optimize the molecule COc1ccc(C[NH+](C)C[C@H]2CCCC(C)(C)[C@H]2O)cc1 to have a higher QED value.,COc1ccc(C[NH+](C)C[C@H]2CCCC(C)(C)[C@H]2O)cc1,0.8689553225913423
217377,Optimize the molecule CNC(=O)CNc1nc2cc(Br)ccc2s1 to have a lower QED value.,CNC(=O)CNc1nc2cc(Br)ccc2s1,0.913609649008301
67777,Please optimize the molecule Cc1cc(C)cc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1 to have a higher QED value.,Cc1cc(C)cc(NC(=O)c2ccc(CN3CCOCC3)cc2)c1,0.9371693855273019
14030,Optimize the molecule CCOC(=O)c1nc([C@H]([NH3+])c2ccc(F)c(Br)c2)no1 to have a higher QED value.,CCOC(=O)c1nc([C@H]([NH3+])c2ccc(F)c(Br)c2)no1,0.8476039836003801
234411,Please modify the molecule COc1cccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)c1 to decrease its QED value.,COc1cccc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)c1,0.8618994872269314
41842,Modify the molecule CCC[NH2+]Cc1ccc(C(C)(C)C)cc1 to have a lower QED value.,CCC[NH2+]Cc1ccc(C(C)(C)C)cc1,0.7288316115870832
248390,Please optimize the molecule C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O to have a lower QED value.,C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O,0.8528680121565879
138662,Modify the molecule COc1nc(N/N=C/c2c(C)[nH]c3ccccc23)nc(N2CCOCC2)n1 to increase its QED value.,COc1nc(N/N=C/c2c(C)[nH]c3ccccc23)nc(N2CCOCC2)n1,0.5249800608236804
63551,Optimize the molecule Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(C)c(F)c3)n[nH]2)o1 to have a lower QED value.,Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(C)c(F)c3)n[nH]2)o1,0.32546461902633306
197205,Modify the molecule CCn1cc(C(=O)N2CCCCC[C@H]2/C=C/c2ccccc2)cn1 to increase its QED value.,CCn1cc(C(=O)N2CCCCC[C@H]2/C=C/c2ccccc2)cn1,0.852703844751868
198042,Please modify the molecule COC(=O)c1ncn(CC(=O)N2CCCC[C@H]2C)n1 to decrease its QED value.,COC(=O)c1ncn(CC(=O)N2CCCC[C@H]2C)n1,0.7429632307514336
16559,Optimize the molecule C[C@@H](Cn1cccc1[C@@H](C)O)C(N)=O to have a lower QED value.,C[C@@H](Cn1cccc1[C@@H](C)O)C(N)=O,0.7425078329991076
123554,Please optimize the molecule C[C@@H]1CCCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)C1 to have a higher QED value.,C[C@@H]1CCCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)C1,0.6867728964635024
126038,Optimize the molecule COc1cc(S(=O)(=O)N2CCc3ccccc32)c(OC)c2c(C)cc(=O)[nH]c12 to have a higher QED value.,COc1cc(S(=O)(=O)N2CCc3ccccc32)c(OC)c2c(C)cc(=O)[nH]c12,0.72725466553022
193726,Modify the molecule COc1ccccc1[C@H]1C[C@H]1C(=O)N[C@@H]1CC[NH+](CC2CCCC2)C1 to decrease its QED value.,COc1ccccc1[C@H]1C[C@H]1C(=O)N[C@@H]1CC[NH+](CC2CCCC2)C1,0.8265663825547389
111956,Optimize the molecule Cc1ccccc1NC(=O)[C@@H]1[C@H](C)Nc2ncnn2[C@@H]1c1ccc(O)cc1 to have a higher QED value.,Cc1ccccc1NC(=O)[C@@H]1[C@H](C)Nc2ncnn2[C@@H]1c1ccc(O)cc1,0.6653530027017203
228417,Modify the molecule CC(=O)Oc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc1 to increase its QED value.,CC(=O)Oc1ccc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)cc1,0.44097419275253297
26628,Optimize the molecule CC(C)c1ccc(S(=O)(=O)c2cnc(N3CC[NH+](C4CCCCC4)CC3)nc2N)cc1 to have a lower QED value.,CC(C)c1ccc(S(=O)(=O)c2cnc(N3CC[NH+](C4CCCCC4)CC3)nc2N)cc1,0.7331986297770686
124158,Modify the molecule Cc1ccc2oc(C(=O)N[C@@H]3C=C[C@H](C(=O)[O-])C3)cc2c1 to have a higher QED value.,Cc1ccc2oc(C(=O)N[C@@H]3C=C[C@H](C(=O)[O-])C3)cc2c1,0.8575246232176836
194269,Please optimize the molecule CCc1ccc([C@@H](C)NC(=O)[C@@H](C)S(=O)(=O)c2ncc(C)cn2)cc1 to have a lower QED value.,CCc1ccc([C@@H](C)NC(=O)[C@@H](C)S(=O)(=O)c2ncc(C)cn2)cc1,0.7981396568648688
205490,Modify the molecule Cc1ncn(-c2cc(NCCNC(=O)c3c(F)cccc3F)ncn2)c1C to have a lower QED value.,Cc1ncn(-c2cc(NCCNC(=O)c3c(F)cccc3F)ncn2)c1C,0.6493271280240527
46888,Modify the molecule C[C@@H](C(=O)NC(N)=O)N1C(=O)N[C@@](C)(c2ccccc2)C1=O to decrease its QED value.,C[C@@H](C(=O)NC(N)=O)N1C(=O)N[C@@](C)(c2ccccc2)C1=O,0.6821906220956526
235060,Modify the molecule COCCS(=O)(=O)CC(=O)Nc1nc2ccc(N)cc2s1 to increase its QED value.,COCCS(=O)(=O)CC(=O)Nc1nc2ccc(N)cc2s1,0.7609781282302401
147915,Please optimize the molecule C[C@H](CNC(=O)c1cccc2cc[nH]c12)Oc1cccc(F)c1 to have a lower QED value.,C[C@H](CNC(=O)c1cccc2cc[nH]c12)Oc1cccc(F)c1,0.7573388262322518
33439,Please modify the molecule Cc1sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C(N)=O)c1-c1ccccc1 to decrease its QED value.,Cc1sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C(N)=O)c1-c1ccccc1,0.6025385524719347
87416,Modify the molecule C[C@@H](CNC(=O)c1cc2cc(C(F)(F)F)ccc2n1C)N1CCOCC1 to decrease its QED value.,C[C@@H](CNC(=O)c1cc2cc(C(F)(F)F)ccc2n1C)N1CCOCC1,0.9014173633646748
237435,Please optimize the molecule CN1CCO[C@@H](c2noc(-c3ccccc3O)n2)C1 to have a lower QED value.,CN1CCO[C@@H](c2noc(-c3ccccc3O)n2)C1,0.8817200335273373
199018,Optimize the molecule COc1ccc(NC(=O)C(=O)N2CC[C@H]([N+]3=CCCC3)C2)cc1Cl to have a lower QED value.,COc1ccc(NC(=O)C(=O)N2CC[C@H]([N+]3=CCCC3)C2)cc1Cl,0.6672323413457172
237510,Please modify the molecule CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)Cc2cccc(C)c2)C1 to decrease its QED value.,CCNC(=O)[C@@]1(Cc2cc(-c3ccccc3)no2)CCCN(C(=O)Cc2cccc(C)c2)C1,0.592008139447021
92593,Please optimize the molecule CC(C)=CC(=O)N1[C@H](C(=O)[O-])COC12CCCCC2 to have a higher QED value.,CC(C)=CC(=O)N1[C@H](C(=O)[O-])COC12CCCCC2,0.6858982984829439
202903,Modify the molecule CS(=O)(=O)Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCC2 to have a lower QED value.,CS(=O)(=O)Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCC2,0.8661150316133419
230608,Modify the molecule COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2cccc(F)c2F)cc1 to increase its QED value.,COc1ccc(-n2cnc3c2N=C(O)C[C@@H]3c2cccc(F)c2F)cc1,0.7626991148690636
91787,Please modify the molecule CN(N)c1ccc(Cc2ccc(Cl)cc2Cl)nn1 to increase its QED value.,CN(N)c1ccc(Cc2ccc(Cl)cc2Cl)nn1,0.694747563208602
58679,Modify the molecule CC(C)c1ccc([C@H](O)[C@@]2(C)CCCO2)cc1 to have a higher QED value.,CC(C)c1ccc([C@H](O)[C@@]2(C)CCCO2)cc1,0.8680736163800878
195260,Please modify the molecule Cc1ncccc1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1 to increase its QED value.,Cc1ncccc1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1,0.9188581505205012
197060,Modify the molecule C[C@@H](Cl)C(=O)Nc1nnc(C(F)(F)F)s1 to increase its QED value.,C[C@@H](Cl)C(=O)Nc1nnc(C(F)(F)F)s1,0.8279896871000839
50633,Modify the molecule COC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1 to decrease its QED value.,COC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)cc1,0.462018374308776
19838,Modify the molecule Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])N1CCOCC1 to increase its QED value.,Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])N1CCOCC1,0.8888856021704642
37282,Modify the molecule O=C(O[C@@H]1C=C(c2ccc(Cl)cc2)CC1)[C@H]1CCc2cn[nH]c2C1 to increase its QED value.,O=C(O[C@@H]1C=C(c2ccc(Cl)cc2)CC1)[C@H]1CCc2cn[nH]c2C1,0.8589398946881565
176152,Optimize the molecule CCn1nc(C)cc1C(=O)N(C)CC(C)(C)O to have a lower QED value.,CCn1nc(C)cc1C(=O)N(C)CC(C)(C)O,0.854210684131098
142325,Optimize the molecule CCNC(=O)CCCC(=O)Nc1cc(-c2ncco2)ccc1C to have a higher QED value.,CCNC(=O)CCCC(=O)Nc1cc(-c2ncco2)ccc1C,0.8225484815109501
139574,Modify the molecule CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cnccn2)C1 to have a higher QED value.,CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cnccn2)C1,0.6489541303409285
3881,Please optimize the molecule O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1N1CCCC1 to have a higher QED value.,O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ccccc1N1CCCC1,0.8482410868999087
223961,Please optimize the molecule CC(C)[C@@H](C)N(C(=O)NC[C@@]1(N2CCOCC2)CCSC1)C1CC1 to have a higher QED value.,CC(C)[C@@H](C)N(C(=O)NC[C@@]1(N2CCOCC2)CCSC1)C1CC1,0.7946799671740318
227198,Please optimize the molecule C=CCNC(=O)c1cc(F)ccc1I to have a lower QED value.,C=CCNC(=O)c1cc(F)ccc1I,0.673915606012556
135767,Please optimize the molecule CO[C@@H](C[NH2+][C@@H](C)c1cnc2cc(C)nn2c1C)C(C)(C)C to have a higher QED value.,CO[C@@H](C[NH2+][C@@H](C)c1cnc2cc(C)nn2c1C)C(C)(C)C,0.9193912367098719
56303,Modify the molecule COc1ccccc1-n1nc(C(=O)N2CCCC[C@H]2C)c2ccccc2c1=O to have a higher QED value.,COc1ccccc1-n1nc(C(=O)N2CCCC[C@H]2C)c2ccccc2c1=O,0.7016591599691048
180041,Please optimize the molecule Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)NC(C)(C)C to have a lower QED value.,Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)NC(C)(C)C,0.8859316733755792
131064,Please optimize the molecule COCCC1(C[NH2+][C@H]2CCOc3c(C(C)C)cccc32)CC1 to have a lower QED value.,COCCC1(C[NH2+][C@H]2CCOc3c(C(C)C)cccc32)CC1,0.8401897011576391
63341,Modify the molecule CCN(Cc1ccccn1)C(=O)/C=C/c1ccc([C@H]2C[C@H]2C)o1 to decrease its QED value.,CCN(Cc1ccccn1)C(=O)/C=C/c1ccc([C@H]2C[C@H]2C)o1,0.7611320763172913
36216,Optimize the molecule CC(=O)Nc1cccc(OCC[NH2+][C@@H](C)c2cc(C)sc2C)c1 to have a higher QED value.,CC(=O)Nc1cccc(OCC[NH2+][C@@H](C)c2cc(C)sc2C)c1,0.7653692135001533
78599,Please modify the molecule CSCC(=O)NNC(=O)c1nn(-c2ccccc2F)c2c1CCC2 to increase its QED value.,CSCC(=O)NNC(=O)c1nn(-c2ccccc2F)c2c1CCC2,0.8236174617526842
120097,Please modify the molecule COc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cn1 to decrease its QED value.,COc1ccc(NC(=O)CCc2ccc(-c3ccccc3)o2)cn1,0.7468101149690296
76432,Modify the molecule Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)Nc3cccc(C#N)c3)c12 to decrease its QED value.,Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)Nc3cccc(C#N)c3)c12,0.48111643995989145
5417,Modify the molecule Cc1ccc(N2C[C@H](C(=O)NCCCC(=O)NC3CC3)CCC2=O)cc1C to have a lower QED value.,Cc1ccc(N2C[C@H](C(=O)NCCCC(=O)NC3CC3)CCC2=O)cc1C,0.7215994045032713
149559,Optimize the molecule COc1cc(CNC(=O)N[C@H]2c3ccccc3C[C@@H]2O)c2ccccc2n1 to have a higher QED value.,COc1cc(CNC(=O)N[C@H]2c3ccccc3C[C@@H]2O)c2ccccc2n1,0.665495917708555
2459,Optimize the molecule O=C(C[C@@H]1C(=O)Nc2c(-c3ccccc3)cnn21)Nc1cccc(F)c1 to have a higher QED value.,O=C(C[C@@H]1C(=O)Nc2c(-c3ccccc3)cnn21)Nc1cccc(F)c1,0.7585464430258784
36608,Optimize the molecule C[C@@H](CNC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1 to have a higher QED value.,C[C@@H](CNC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1=O)[NH+](C)C1CC1,0.6981584765689589
67511,Modify the molecule COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCO2)ccc1C to increase its QED value.,COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H]2CCCO2)ccc1C,0.7400762590301223
130978,Modify the molecule CS(=O)(=O)N1CCC[C@H](C(=O)N2CCc3c(F)ccc(F)c3C2)C1 to have a lower QED value.,CS(=O)(=O)N1CCC[C@H](C(=O)N2CCc3c(F)ccc(F)c3C2)C1,0.80549295110935
60709,Modify the molecule CC1(C)CC(NC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)CC(C)(C)[NH2+]1 to decrease its QED value.,CC1(C)CC(NC(=O)CCNC(=O)N2CC(=O)Nc3ccccc32)CC(C)(C)[NH2+]1,0.6021023681997232
146365,Modify the molecule CCCC[C@H]1CCC[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)nc(C)n2C to have a lower QED value.,CCCC[C@H]1CCC[C@H]1NC(=O)C(=O)Nc1ccc2c(c1)nc(C)n2C,0.8072574835270251
135800,Please modify the molecule CCOc1ccccc1OCCOc1ccc(Cl)cc1 to increase its QED value.,CCOc1ccccc1OCCOc1ccc(Cl)cc1,0.7160176511140464
85530,Optimize the molecule CC[NH2+][C@H](C)c1cc(F)ccc1O[C@@H](C)c1ccccc1 to have a lower QED value.,CC[NH2+][C@H](C)c1cc(F)ccc1O[C@@H](C)c1ccccc1,0.863043301370299
95202,Modify the molecule Cc1nc(CCC(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)oc1-c1ccccc1 to have a lower QED value.,Cc1nc(CCC(=O)N[C@@H]2C[C@H]3CCCc4cccc2c43)oc1-c1ccccc1,0.6503275236376942
96834,Optimize the molecule CC[NH2+][C@@H]1[C@H](CN2CCC([NH+](C)C)CC2)CCCC1(C)C to have a higher QED value.,CC[NH2+][C@@H]1[C@H](CN2CCC([NH+](C)C)CC2)CCCC1(C)C,0.7529697793121845
18622,Please modify the molecule CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 to increase its QED value.,CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1,0.41057416876498093
46786,Optimize the molecule O=C(NCc1cc(Br)cs1)NC[C@@H](O)c1ccco1 to have a lower QED value.,O=C(NCc1cc(Br)cs1)NC[C@@H](O)c1ccco1,0.7799394444328247
112303,Modify the molecule CC1(C)[C@@H](NC(=O)CCc2ccco2)[C@H]2CCO[C@@H]21 to have a higher QED value.,CC1(C)[C@@H](NC(=O)CCc2ccco2)[C@H]2CCO[C@@H]21,0.9051608202195865
224266,Optimize the molecule CC[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(Oc2ccccn2)c1 to have a lower QED value.,CC[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cccc(Oc2ccccn2)c1,0.785674652628451
25625,Modify the molecule CN(C)C(=O)Cc1ccc(NCc2ccc3c(c2)OCCO3)cc1 to have a higher QED value.,CN(C)C(=O)Cc1ccc(NCc2ccc3c(c2)OCCO3)cc1,0.9177481190068669
176842,Please optimize the molecule O=C(/C=C/c1cccnc1)N1CCC[C@H]1c1ccccc1Cl to have a higher QED value.,O=C(/C=C/c1cccnc1)N1CCC[C@H]1c1ccccc1Cl,0.799015537020538
128633,Optimize the molecule CC(C)(C)OC(=O)N1CCC(COCc2ccc(Br)nc2)CC1 to have a lower QED value.,CC(C)(C)OC(=O)N1CCC(COCc2ccc(Br)nc2)CC1,0.7353811955807736
77674,Modify the molecule Cc1ccnc(NC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 to have a higher QED value.,Cc1ccnc(NC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1,0.6431335629111871
222858,Please modify the molecule CCCn1/c(=N/C(=O)c2ccnc(C(=O)OC)c2)[nH]c2ccccc21 to decrease its QED value.,CCCn1/c(=N/C(=O)c2ccnc(C(=O)OC)c2)[nH]c2ccccc21,0.7392750247376724
26830,Optimize the molecule Cc1ccc(C[C@@H](O)c2ccc3c(c2)CCC3)nc1 to have a higher QED value.,Cc1ccc(C[C@@H](O)c2ccc3c(c2)CCC3)nc1,0.9111579433080909
111764,Modify the molecule Cc1cc(NC(=O)c2ccc(C)s2)n(Cc2ccccc2)n1 to increase its QED value.,Cc1cc(NC(=O)c2ccc(C)s2)n(Cc2ccccc2)n1,0.7949949836472993
123449,Optimize the molecule CCCCOC(=O)Nc1cc(C)ccc1OC to have a lower QED value.,CCCCOC(=O)Nc1cc(C)ccc1OC,0.7987208907228307
52344,Please optimize the molecule COc1ccc2cc(NC(=O)c3cc4cc(Br)ccc4o3)cnc2c1 to have a lower QED value.,COc1ccc2cc(NC(=O)c3cc4cc(Br)ccc4o3)cnc2c1,0.5283075157156042
209160,Modify the molecule C[C@@H]1CCCC[NH+]1Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 to have a lower QED value.,C[C@@H]1CCCC[NH+]1Cc1ccc(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1,0.5752939074625119
50819,Modify the molecule Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C)[C@H]1CCSC1 to have a higher QED value.,Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(C)[C@H]1CCSC1,0.8078550400131808
58514,Modify the molecule Nc1ccc2c(S(=O)(=O)NC3CCC3)cccc2c1 to decrease its QED value.,Nc1ccc2c(S(=O)(=O)NC3CCC3)cccc2c1,0.844537756709574
34549,Modify the molecule CN(C)c1ncnc(N2CCN(CCO)CC2)c1[N+](=O)[O-] to have a higher QED value.,CN(C)c1ncnc(N2CCN(CCO)CC2)c1[N+](=O)[O-],0.5768058976885042
19309,Optimize the molecule N#Cc1ccc(S(=O)(=O)NCCCN2CCCCCC2=O)cc1Cl to have a lower QED value.,N#Cc1ccc(S(=O)(=O)NCCCN2CCCCCC2=O)cc1Cl,0.7786496299755252
177462,Modify the molecule CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NC2CC2)C1=O to have a higher QED value.,CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NC2CC2)C1=O,0.9184436667940415
188941,Please modify the molecule O=C([O-])[C@H]1CCC=CCCC1 to increase its QED value.,O=C([O-])[C@H]1CCC=CCCC1,0.5243430453548854
209707,Modify the molecule CC(=O)NCCNC(=O)C[NH+](C)CC(=O)[O-] to decrease its QED value.,CC(=O)NCCNC(=O)C[NH+](C)CC(=O)[O-],0.3842056459425204
201966,Optimize the molecule CC(=O)NCc1ccc(C(=O)NCc2csc(-c3ccccc3)n2)cc1 to have a lower QED value.,CC(=O)NCc1ccc(C(=O)NCc2csc(-c3ccccc3)n2)cc1,0.7034458648880199
95242,Modify the molecule c1ccc(Oc2cccc(CN3CCC([NH+]4CCCC4)CC3)c2)cc1 to increase its QED value.,c1ccc(Oc2cccc(CN3CCC([NH+]4CCCC4)CC3)c2)cc1,0.9027259398504689
176867,Please modify the molecule CCCc1cc([C@H]2CCCN2C(=O)Nc2cc(C)ccc2OC)no1 to increase its QED value.,CCCc1cc([C@H]2CCCN2C(=O)Nc2cc(C)ccc2OC)no1,0.878059869481155
5142,Modify the molecule C[C@H](NC(=O)N[C@@H]1C[C@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1 to decrease its QED value.,C[C@H](NC(=O)N[C@@H]1C[C@H]1C)c1ccc(S(=O)(=O)N(C)C)cc1,0.8647909760954854
207495,Modify the molecule C[C@H]1CC[NH+](CCC(=O)NCc2ccccc2Cl)C[C@@H]1O to have a lower QED value.,C[C@H]1CC[NH+](CCC(=O)NCc2ccccc2Cl)C[C@@H]1O,0.7470495405648169
235145,Please optimize the molecule O=S1(=O)C[C@@H](OS(=O)(=O)[O-])[C@H](c2ccccc2)C1 to have a lower QED value.,O=S1(=O)C[C@@H](OS(=O)(=O)[O-])[C@H](c2ccccc2)C1,0.5756432941577873
84399,Modify the molecule CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2CCCc3sccc32)C1 to have a lower QED value.,CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H]2CCCc3sccc32)C1,0.9057040770151503
169902,Modify the molecule CC(C)c1ocnc1CN1CCCN(c2nccs2)CC1 to have a higher QED value.,CC(C)c1ocnc1CN1CCCN(c2nccs2)CC1,0.8687572825182498
204954,Modify the molecule C[C@H](NC(=O)Cn1c(=O)oc2ccccc21)c1cccc(N2CCCC2=O)c1 to have a higher QED value.,C[C@H](NC(=O)Cn1c(=O)oc2ccccc21)c1cccc(N2CCCC2=O)c1,0.7384764075659646
182792,Please optimize the molecule Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)Cn1c(=O)oc2ccccc21 to have a higher QED value.,Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)Cn1c(=O)oc2ccccc21,0.6960355171448405
234014,Modify the molecule CCc1nc2sc([C@@H](c3cccc(OC)c3)[NH+]3CCN(CCO)CC3)c([O-])n2n1 to decrease its QED value.,CCc1nc2sc([C@@H](c3cccc(OC)c3)[NH+]3CCN(CCO)CC3)c([O-])n2n1,0.5495454479289997
184648,Modify the molecule Cc1ccc(S(C)(=O)=O)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1F to have a higher QED value.,Cc1ccc(S(C)(=O)=O)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1F,0.815970365261204
158151,Please optimize the molecule OC1(C[NH2+][C@H]2CCOC3(CCCC3)C2)CCCCC1 to have a higher QED value.,OC1(C[NH2+][C@H]2CCOC3(CCCC3)C2)CCCCC1,0.8187558868271555
221468,Modify the molecule CC(C)(C(=O)N1CCCC[C@@H]1C[NH+]1CCCCCC1)n1cncn1 to have a lower QED value.,CC(C)(C(=O)N1CCCC[C@@H]1C[NH+]1CCCCCC1)n1cncn1,0.8882359755423388
232781,Please optimize the molecule CCOC(=O)C1(C)CC[NH+]([C@H](C)C(=O)Nc2cccc(CC)c2)CC1 to have a higher QED value.,CCOC(=O)C1(C)CC[NH+]([C@H](C)C(=O)Nc2cccc(CC)c2)CC1,0.7719944534100224
200425,Modify the molecule Cc1n[nH]c(C)c1CCCN(C)C(=O)C[C@H]1C(=O)NCC[NH+]1C1CCCC1 to have a lower QED value.,Cc1n[nH]c(C)c1CCCN(C)C(=O)C[C@H]1C(=O)NCC[NH+]1C1CCCC1,0.6328002576715257
89135,Optimize the molecule O=c1[nH]c([O-])nnc1Nn1cccc1 to have a lower QED value.,O=c1[nH]c([O-])nnc1Nn1cccc1,0.6298196567562785
158250,Modify the molecule CN1C(=O)c2cccc(NC(=O)c3coc4ccccc4c3=O)c2C1=O to have a higher QED value.,CN1C(=O)c2cccc(NC(=O)c3coc4ccccc4c3=O)c2C1=O,0.7167448099225278
235075,Please modify the molecule CC(C)Oc1cccc(C(=O)c2ccccc2F)c1 to increase its QED value.,CC(C)Oc1cccc(C(=O)c2ccccc2F)c1,0.7786485903983907
204168,Modify the molecule COc1ccccc1CC(C)(C)NS(=O)(=O)c1ccccc1F to have a lower QED value.,COc1ccccc1CC(C)(C)NS(=O)(=O)c1ccccc1F,0.8809479718597818
241403,Please optimize the molecule Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccccc1 to have a lower QED value.,Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C/c1ccccc1)n2Cc1ccccc1,0.29535784144495675
185460,Please modify the molecule Nc1nc(SCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)n[nH]1 to increase its QED value.,Nc1nc(SCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)n[nH]1,0.4564829415966968
119582,Please modify the molecule C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N(C)Cc1ccsc1 to increase its QED value.,C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)N(C)Cc1ccsc1,0.8214262506546554
76750,Modify the molecule CC(C)c1noc(CCC(=O)N2CCCC[C@H]2CCc2ccccc2)n1 to have a lower QED value.,CC(C)c1noc(CCC(=O)N2CCCC[C@H]2CCc2ccccc2)n1,0.748818318354417
121984,Modify the molecule CC[S@](=O)c1ccccc1C(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1 to have a higher QED value.,CC[S@](=O)c1ccccc1C(=O)N[C@@H](c1ccccc1)c1ccc(OC)cc1,0.6495441440051264
161738,Optimize the molecule CCCn1nccc1[C@@H](N)C[NH+](C)C to have a higher QED value.,CCCn1nccc1[C@@H](N)C[NH+](C)C,0.6644263855309536
27414,Modify the molecule Cc1ccc(NC(=O)c2cccc(Br)c2)cc1F to increase its QED value.,Cc1ccc(NC(=O)c2cccc(Br)c2)cc1F,0.8870041656911168
89185,Please optimize the molecule Cc1ccc(F)c(S(=O)(=O)N[C@@H](C)Cc2cccs2)c1 to have a higher QED value.,Cc1ccc(F)c(S(=O)(=O)N[C@@H](C)Cc2cccs2)c1,0.9217204013137968
11782,Modify the molecule O=C(c1cccc(-n2cnnc2)c1)N1CCC(N2CCOC2=O)CC1 to have a higher QED value.,O=C(c1cccc(-n2cnnc2)c1)N1CCC(N2CCOC2=O)CC1,0.8411246810108781
48005,Optimize the molecule C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)cn2)C1=O to have a lower QED value.,C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccc(Cl)cn2)C1=O,0.8311398840801815
101047,Please optimize the molecule CC(C)(C)Oc1ccc(C(=O)Nc2ccc(OCC(N)=O)cc2)cc1 to have a higher QED value.,CC(C)(C)Oc1ccc(C(=O)Nc2ccc(OCC(N)=O)cc2)cc1,0.8441886177641882
131152,Modify the molecule CC[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O to have a lower QED value.,CC[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O,0.640010130609228
206697,Please optimize the molecule COc1ccc([N+](=O)[O-])cc1NC(=O)/C(Br)=C/c1ccccc1 to have a lower QED value.,COc1ccc([N+](=O)[O-])cc1NC(=O)/C(Br)=C/c1ccccc1,0.4856089734595158
31946,Optimize the molecule CCN(C(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1)C1CCCC1 to have a higher QED value.,CCN(C(=O)Nc1ccc(C)c(S(=O)(=O)NC)c1)C1CCCC1,0.8655498714503174
142939,Modify the molecule CC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1 to increase its QED value.,CC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1,0.798888307431419
29878,Modify the molecule CN(C[C@@H]1CCOC1)C(=O)Nc1ccc(Cl)c(CS(C)(=O)=O)c1 to have a higher QED value.,CN(C[C@@H]1CCOC1)C(=O)Nc1ccc(Cl)c(CS(C)(=O)=O)c1,0.8742768665507924
17092,Please optimize the molecule CSc1ccc(/C=N\NC(=O)CSCc2ccc(Cl)cc2)cc1 to have a lower QED value.,CSc1ccc(/C=N\NC(=O)CSCc2ccc(Cl)cc2)cc1,0.44815957345734453
29724,Modify the molecule CC[NH+]1CCC[C@@H]1CNCc1c(C)nc2sc(C)cn12 to decrease its QED value.,CC[NH+]1CCC[C@@H]1CNCc1c(C)nc2sc(C)cn12,0.8675908064772173
41713,Optimize the molecule COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(C)cc(C)c2)C(C)C)c1 to have a higher QED value.,COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2cc(C)cc(C)c2)C(C)C)c1,0.7628743700388486
38326,Please modify the molecule COc1ccc2ccccc2c1C[NH+]1CCN([C@@H](C)C(N)=O)CC1 to increase its QED value.,COc1ccc2ccccc2c1C[NH+]1CCN([C@@H](C)C(N)=O)CC1,0.8364170893818883
70324,Optimize the molecule CCCCO[C@H](C)C(=O)Nc1cccnc1Cl to have a higher QED value.,CCCCO[C@H](C)C(=O)Nc1cccnc1Cl,0.6289840053711575
79853,Please modify the molecule C[C@@H](CCCO)NC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 to decrease its QED value.,C[C@@H](CCCO)NC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1,0.5913415709567682
213725,Please optimize the molecule CCC[C@@H](C)[NH+](C)[C@@H]1CCC[C@H]([NH2+]C)C1 to have a lower QED value.,CCC[C@@H](C)[NH+](C)[C@@H]1CCC[C@H]([NH2+]C)C1,0.6521328111815683
223211,Please modify the molecule CNC(=O)c1cccc([C@H]2C[NH2+]CCN2C)c1 to decrease its QED value.,CNC(=O)c1cccc([C@H]2C[NH2+]CCN2C)c1,0.7311064852635369
202526,Please modify the molecule O=C(Cc1csc(N2CCCC2=O)n1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 to decrease its QED value.,O=C(Cc1csc(N2CCCC2=O)n1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1,0.4528328064800741
85193,Modify the molecule COc1ccc(C(=O)CNC2=[NH+]CCCCC2)cc1 to have a higher QED value.,COc1ccc(C(=O)CNC2=[NH+]CCCCC2)cc1,0.7770425579324819
135032,Optimize the molecule C[C@H]1C[C@H]1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 to have a higher QED value.,C[C@H]1C[C@H]1C(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1,0.7360445439459221
220571,Modify the molecule Clc1ccc(OC2CC[NH2+]CC2)c2ncccc12 to have a higher QED value.,Clc1ccc(OC2CC[NH2+]CC2)c2ncccc12,0.9000775379420635
186181,Optimize the molecule CCCNC(=O)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 to have a lower QED value.,CCCNC(=O)C(=O)Nc1ccc(OC(F)F)c(Cl)c1,0.8209344394656443
37439,Modify the molecule CCn1cc([C@H]([NH3+])[C@@H]2CN(C)CCO2)cn1 to have a higher QED value.,CCn1cc([C@H]([NH3+])[C@@H]2CN(C)CCO2)cn1,0.7554455314514041
75234,Please optimize the molecule CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)CC)c2n1 to have a lower QED value.,CCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)CC)c2n1,0.5853659286864397
46561,Modify the molecule Cc1ccc(S(=O)(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)c1 to increase its QED value.,Cc1ccc(S(=O)(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)c1,0.7749635882589972
115610,Optimize the molecule CC(C)[C@@H]([NH2+]CCCc1nnc2n1CCCCC2)c1ccccc1Cl to have a lower QED value.,CC(C)[C@@H]([NH2+]CCCc1nnc2n1CCCCC2)c1ccccc1Cl,0.7664047877351962
118152,Modify the molecule CC(C)=CC(=O)NCc1cc[nH+]c(N2CCO[C@@H](C)C2)c1 to increase its QED value.,CC(C)=CC(=O)NCc1cc[nH+]c(N2CCO[C@@H](C)C2)c1,0.8506857381802496
118705,Optimize the molecule CN1C(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2C1=O to have a higher QED value.,CN1C(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2C1=O,0.6437023624701206
4453,Please modify the molecule CC(C)OCCS(=O)(=O)N[C@@H]1CCCCC[C@H]1[NH3+] to increase its QED value.,CC(C)OCCS(=O)(=O)N[C@@H]1CCCCC[C@H]1[NH3+],0.6848215100842493
39819,Modify the molecule CCc1ccc([C@H](CNC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)[NH+](C)C)cc1 to decrease its QED value.,CCc1ccc([C@H](CNC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)[NH+](C)C)cc1,0.6788686280011884
44340,Please modify the molecule CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1ccccc1 to decrease its QED value.,CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1ccccc1,0.8084702882025159
141527,Please optimize the molecule Cn1cc(/C=C(\C#N)C(=O)Nc2nccs2)c(-c2ccncc2)n1 to have a lower QED value.,Cn1cc(/C=C(\C#N)C(=O)Nc2nccs2)c(-c2ccncc2)n1,0.5830290870313729
157734,Modify the molecule O=C(c1ccc2c(c1)OCO2)N1CCC[C@@H]1Cn1nnc(-c2ccccn2)n1 to increase its QED value.,O=C(c1ccc2c(c1)OCO2)N1CCC[C@@H]1Cn1nnc(-c2ccccn2)n1,0.6826153765934123
157394,Modify the molecule C[C@H]1Sc2ccc(C(=O)NC3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2NC1=O to decrease its QED value.,C[C@H]1Sc2ccc(C(=O)NC3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2NC1=O,0.6985095618514888
120770,Please optimize the molecule C[C@@H]1c2cccn2CC[NH+]1CCC(=O)Nc1ccccc1 to have a higher QED value.,C[C@@H]1c2cccn2CC[NH+]1CCC(=O)Nc1ccccc1,0.8767028186828025
25556,Modify the molecule CC(C)c1nnc([O-])c2c1cnn2-c1ccccc1 to have a higher QED value.,CC(C)c1nnc([O-])c2c1cnn2-c1ccccc1,0.7003266918044329
109536,Please modify the molecule Cc1cc(NC(=O)C(=O)NCC(C)(C)c2ccccc2)ccc1-n1cnnn1 to decrease its QED value.,Cc1cc(NC(=O)C(=O)NCC(C)(C)c2ccccc2)ccc1-n1cnnn1,0.6614069825762247
182789,Modify the molecule Cc1c(C)n(C[C@@H](O)Cn2cnc3ccccc32)c2ccc(F)cc12 to increase its QED value.,Cc1c(C)n(C[C@@H](O)Cn2cnc3ccccc32)c2ccc(F)cc12,0.6152833578252668
236196,Optimize the molecule CCC[C@H](C)N1C[C@H](c2nc(-c3ccccc3OC)no2)CC1=O to have a lower QED value.,CCC[C@H](C)N1C[C@H](c2nc(-c3ccccc3OC)no2)CC1=O,0.8135203398097814
18218,Please optimize the molecule N#C[C@H]1CN(C(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])CCO1 to have a lower QED value.,N#C[C@H]1CN(C(=O)N2CCNC(=O)[C@@H]2CC(=O)[O-])CCO1,0.5892429771421209
21032,Modify the molecule COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)[O-])cc1 to have a higher QED value.,COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)[O-])cc1,0.5189010174200883
211622,Modify the molecule COC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)ccc1C to have a lower QED value.,COC(=O)CN(C(C)C)S(=O)(=O)c1cc(C)ccc1C,0.778730307906046
104314,Modify the molecule CC(C)OCC[NH+]1CCN([C@H](C)c2ncc(-c3ccccc3)o2)CC1 to decrease its QED value.,CC(C)OCC[NH+]1CCN([C@H](C)c2ncc(-c3ccccc3)o2)CC1,0.8345878477080699
209392,Please optimize the molecule N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@H]1c1cccc2ccccc12 to have a lower QED value.,N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@H]1c1cccc2ccccc12,0.5500214505980588
33401,Modify the molecule CCN(C(=O)NCc1ccc(C)s1)[C@@H](C)Cc1ccc(OC)cc1 to increase its QED value.,CCN(C(=O)NCc1ccc(C)s1)[C@@H](C)Cc1ccc(OC)cc1,0.8150692555271647
17174,Please modify the molecule CN(C)c1nc2ccccc2cc1C[NH+]1CCc2c([nH]c(N3CCOCC3)nc2=O)C1 to increase its QED value.,CN(C)c1nc2ccccc2cc1C[NH+]1CCc2c([nH]c(N3CCOCC3)nc2=O)C1,0.6335885910378231
35681,Optimize the molecule COC1CCC(CC(=O)N[C@@H]2CC[NH+](C)[C@H]2c2ccc(Cl)cc2)CC1 to have a lower QED value.,COC1CCC(CC(=O)N[C@@H]2CC[NH+](C)[C@H]2c2ccc(Cl)cc2)CC1,0.8409053592054356
123402,Please optimize the molecule CC[C@@H](C)NC(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1 to have a higher QED value.,CC[C@@H](C)NC(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1,0.8220360231865764
129903,Modify the molecule Cc1n[nH]c(C)c1CCCNC(=O)[C@@H]1Cc2ccccc2CN1C to have a lower QED value.,Cc1n[nH]c(C)c1CCCNC(=O)[C@@H]1Cc2ccccc2CN1C,0.827656299843571
33604,Please modify the molecule C[C@@H]([NH2+]CCCOc1ccc(F)cc1)c1nc2ccccc2n1C to decrease its QED value.,C[C@@H]([NH2+]CCCOc1ccc(F)cc1)c1nc2ccccc2n1C,0.6778963754275581
71895,Please optimize the molecule CCCn1cc(C(=O)NCc2ccccc2OCC)c2cccnc21 to have a lower QED value.,CCCn1cc(C(=O)NCc2ccccc2OCC)c2cccnc21,0.7137632036347455
186134,Modify the molecule COc1ccc([C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)N2Cc3ccccc3C2=O)cc1 to have a lower QED value.,COc1ccc([C@@H](C(=O)Nc2ccc(NC(C)=O)cc2)N2Cc3ccccc3C2=O)cc1,0.620293086530061
152221,Please modify the molecule O=C(NC1C2CC3CC(C2)CC1C3)C1CCC1 to increase its QED value.,O=C(NC1C2CC3CC(C2)CC1C3)C1CCC1,0.7803966010595463
184316,Modify the molecule O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)N[C@H]1CCS(=O)(=O)C1 to increase its QED value.,O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)N[C@H]1CCS(=O)(=O)C1,0.7446178603589638
161119,Optimize the molecule CCN(C)C(=O)[C@@H]1CN(C(=O)c2ccccc2F)C[C@H]1c1cc(OC)ccc1OC to have a lower QED value.,CCN(C)C(=O)[C@@H]1CN(C(=O)c2ccccc2F)C[C@H]1c1cc(OC)ccc1OC,0.7286166697783194
171477,Modify the molecule CNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1C to have a higher QED value.,CNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1C,0.8656517576474386
192445,Modify the molecule Cc1cc(C)c2nc(N(CCCN3CCOCC3)C(=O)c3cc(=O)c4ccccc4o3)sc2c1 to decrease its QED value.,Cc1cc(C)c2nc(N(CCCN3CCOCC3)C(=O)c3cc(=O)c4ccccc4o3)sc2c1,0.4100657145038931
222546,Modify the molecule OC[C@@H](O)/C=N/N=c1\nc(N2CCOCC2)nc(N2CCCC2)[nH]1 to increase its QED value.,OC[C@@H](O)/C=N/N=c1\nc(N2CCOCC2)nc(N2CCCC2)[nH]1,0.4404471552779446
98223,Optimize the molecule CCOc1ccc2c(c1)CN(C(=O)Nc1cccc(-n3nnnc3C)c1)CC2 to have a higher QED value.,CCOc1ccc2c(c1)CN(C(=O)Nc1cccc(-n3nnnc3C)c1)CC2,0.754400172874522
221383,Please optimize the molecule CN[C@@]1(C(=O)[O-])CC[C@@H]([NH+](C)C2CCCCCC2)C1 to have a higher QED value.,CN[C@@]1(C(=O)[O-])CC[C@@H]([NH+](C)C2CCCCCC2)C1,0.6750086915837895
221542,Please optimize the molecule CN1C(=O)CN(CC(=O)N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)C(=O)c2ccccc21 to have a higher QED value.,CN1C(=O)CN(CC(=O)N2C[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3C2)C(=O)c2ccccc21,0.7711161097911942
184388,Modify the molecule Cc1ccc(C(=O)N(CC2CC2)C(C)C)c(NN)c1 to have a higher QED value.,Cc1ccc(C(=O)N(CC2CC2)C(C)C)c(NN)c1,0.6323260407838119
19636,Optimize the molecule [NH3+]CCc1n[nH]c2c(I)cccc12 to have a lower QED value.,[NH3+]CCc1n[nH]c2c(I)cccc12,0.7943210250325363
103307,Modify the molecule N#Cc1ncn(-c2ncnc3sccc23)n1 to increase its QED value.,N#Cc1ncn(-c2ncnc3sccc23)n1,0.6235810324257879
5558,Modify the molecule CC(C)[C@@H]1C(=O)NCCN1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1 to increase its QED value.,CC(C)[C@@H]1C(=O)NCCN1Cc1csc(-c2cccc([N+](=O)[O-])c2)n1,0.6540721370448036
164185,Please modify the molecule C[C@H](CNC(=O)N1CCC(OCc2ccc(F)cc2)CC1)[S@@](C)=O to increase its QED value.,C[C@H](CNC(=O)N1CCC(OCc2ccc(F)cc2)CC1)[S@@](C)=O,0.8507213078172158
170369,Please modify the molecule O=C(NC[C@@H]1CCCCN1S(=O)(=O)Cc1cccc(F)c1)Nc1ccccc1 to decrease its QED value.,O=C(NC[C@@H]1CCCCN1S(=O)(=O)Cc1cccc(F)c1)Nc1ccccc1,0.7737903601051933
189292,Optimize the molecule CC(C)(C)OC(=O)N1CC[C@@H](n2c(CCl)nc3cccnc32)C1 to have a higher QED value.,CC(C)(C)OC(=O)N1CC[C@@H](n2c(CCl)nc3cccnc32)C1,0.7889584582467938
96719,Modify the molecule C[C@H]1CC=CC[C@@H]1COC(=O)c1sccc1S(=O)(=O)N1CCCC1 to decrease its QED value.,C[C@H]1CC=CC[C@@H]1COC(=O)c1sccc1S(=O)(=O)N1CCCC1,0.5900753223811618
132983,Optimize the molecule Cc1nscc1C(=O)NC1CC1 to have a lower QED value.,Cc1nscc1C(=O)NC1CC1,0.7496466391404834
102161,Please optimize the molecule O=C(C1CCC1)N1CCC2(CC1)Nc1cccnc1-n1cccc12 to have a lower QED value.,O=C(C1CCC1)N1CCC2(CC1)Nc1cccnc1-n1cccc12,0.878101373822565
100918,Please modify the molecule Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NC(=O)c1c[nH]c(=O)[nH]1 to decrease its QED value.,Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NC(=O)c1c[nH]c(=O)[nH]1,0.7754737797398326
6513,Modify the molecule C[C@H]([NH2+][C@H](C)CCCO)c1cnccn1 to decrease its QED value.,C[C@H]([NH2+][C@H](C)CCCO)c1cnccn1,0.7078046243060566
17242,Modify the molecule O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccccc1Cl to have a lower QED value.,O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccccc1Cl,0.5946147296242035
86553,Optimize the molecule Cc1cc(=O)n2nc(-c3ccccc3)cc2n1C[C@@H](O)COc1ccccc1F to have a higher QED value.,Cc1cc(=O)n2nc(-c3ccccc3)cc2n1C[C@@H](O)COc1ccccc1F,0.5467512905212544
104224,Modify the molecule CNC(=O)[C@@H](C)NC(=O)Nc1ccccc1OCc1cccc(Cl)c1 to decrease its QED value.,CNC(=O)[C@@H](C)NC(=O)Nc1ccccc1OCc1cccc(Cl)c1,0.7389313785754735
62013,Modify the molecule CC(C)CNC(=O)NC(=O)[C@@H](C)Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1 to increase its QED value.,CC(C)CNC(=O)NC(=O)[C@@H](C)Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1,0.6092272593613469
20816,Optimize the molecule CCn1cnc2sc(C(=O)Oc3ccc(Br)cc3)c(C)c2c1=O to have a lower QED value.,CCn1cnc2sc(C(=O)Oc3ccc(Br)cc3)c(C)c2c1=O,0.5022160539022367
74211,Modify the molecule COC(=O)c1ccc(COC(=O)c2ccc(F)cc2)cc1 to have a lower QED value.,COC(=O)c1ccc(COC(=O)c2ccc(F)cc2)cc1,0.8115912553632906
90517,Modify the molecule Cc1cc(CN2CCN(C(=O)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)on1 to decrease its QED value.,Cc1cc(CN2CCN(C(=O)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)CC2)on1,0.7991153506358301
212723,Modify the molecule COC(=O)c1scc(C)c1NC(=O)CSc1ccc(Cl)cc1 to have a higher QED value.,COC(=O)c1scc(C)c1NC(=O)CSc1ccc(Cl)cc1,0.6438574343261667
146865,Please optimize the molecule CCOCCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2 to have a higher QED value.,CCOCCOc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1)N2,0.5810327478030174
2168,Please optimize the molecule CCn1cc[nH+]c1[C@@H]1CCCN(C(=O)CSCC[NH+]2CCCC2)C1 to have a lower QED value.,CCn1cc[nH+]c1[C@@H]1CCCN(C(=O)CSCC[NH+]2CCCC2)C1,0.7239420682181169
135413,Please modify the molecule CC[C@H]([NH2+][C@H](C)c1cn(-c2ccccc2)nn1)c1ccc2c(c1)CCO2 to increase its QED value.,CC[C@H]([NH2+][C@H](C)c1cn(-c2ccccc2)nn1)c1ccc2c(c1)CCO2,0.74425393170612
170832,Optimize the molecule COc1cc(Br)c(OC)c(C(=O)NCCC(=O)[O-])c1 to have a lower QED value.,COc1cc(Br)c(OC)c(C(=O)NCCC(=O)[O-])c1,0.8119714145398498
97808,Optimize the molecule C=C(C)COc1cc(C[NH+]2CCC[C@H](C(=O)NC)C2)ccc1OC to have a lower QED value.,C=C(C)COc1cc(C[NH+]2CCC[C@H](C(=O)NC)C2)ccc1OC,0.7372391659900764
68856,Please modify the molecule CC(=O)N1CCC([NH2+][C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)CC1 to increase its QED value.,CC(=O)N1CCC([NH2+][C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)CC1,0.659643256699677
119254,Please optimize the molecule CCn1c(SCc2ccccc2[N+](=O)[O-])nnc1-c1ccco1 to have a lower QED value.,CCn1c(SCc2ccccc2[N+](=O)[O-])nnc1-c1ccco1,0.3883866779176226
144930,Modify the molecule CC[C@@H](C)S(=O)(=O)NC1(c2ccc(F)cc2F)CCOCC1 to increase its QED value.,CC[C@@H](C)S(=O)(=O)NC1(c2ccc(F)cc2F)CCOCC1,0.9012513810188346
97009,Please optimize the molecule Cc1noc(CNC(=O)N2CCc3cc(Br)sc3C2)n1 to have a lower QED value.,Cc1noc(CNC(=O)N2CCc3cc(Br)sc3C2)n1,0.8964639722951899
175992,Please modify the molecule Cc1cc(NC(=O)CSc2cc(Br)ccc2N)on1 to decrease its QED value.,Cc1cc(NC(=O)CSc2cc(Br)ccc2N)on1,0.6592773276039764
33184,Please optimize the molecule Cc1ccc(C[S@@](=O)Cc2ccc(Cl)c(Cl)c2)cc1 to have a lower QED value.,Cc1ccc(C[S@@](=O)Cc2ccc(Cl)c(Cl)c2)cc1,0.795812354234411
64581,Please optimize the molecule Cc1nn(Cc2ccccc2Cl)c(C)c1C[NH+]1CCC[C@@H](CC(N)=O)C1 to have a higher QED value.,Cc1nn(Cc2ccccc2Cl)c(C)c1C[NH+]1CCC[C@@H](CC(N)=O)C1,0.8090761978123583
48049,Modify the molecule Cc1cc([C@@H](N)c2c(F)cc(F)cc2F)sc1Br to decrease its QED value.,Cc1cc([C@@H](N)c2c(F)cc(F)cc2F)sc1Br,0.8701700213871358
133438,Modify the molecule CN(CC(C)(C)O)C(=O)/C=C/c1ccc(O)cc1 to have a higher QED value.,CN(CC(C)(C)O)C(=O)/C=C/c1ccc(O)cc1,0.7973368335670645
93361,Please modify the molecule CC[NH+]1CCC[C@@H]1CN(C)C(=O)C1(C(N)=S)CCOCC1 to increase its QED value.,CC[NH+]1CCC[C@@H]1CN(C)C(=O)C1(C(N)=S)CCOCC1,0.677823933902838
161684,Modify the molecule CCOc1ccc(O[C@H](C)C(=O)NNC(=O)c2ccc[n+]([O-])c2)cc1 to increase its QED value.,CCOc1ccc(O[C@H](C)C(=O)NNC(=O)c2ccc[n+]([O-])c2)cc1,0.46077465342555324
128145,Optimize the molecule CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccc[nH]1 to have a lower QED value.,CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccc[nH]1,0.8752315491870644
113441,Modify the molecule Cc1ncc([C@H](C)NC[C@@H](O)c2ccc(F)cc2)s1 to increase its QED value.,Cc1ncc([C@H](C)NC[C@@H](O)c2ccc(F)cc2)s1,0.8847649847282761
171269,Please modify the molecule O=C([O-])c1ccc2c(c1O)C(=O)c1ccccc1C2=O to increase its QED value.,O=C([O-])c1ccc2c(c1O)C(=O)c1ccccc1C2=O,0.693635417311925
231677,Modify the molecule Cc1ccccc1OCC(=O)N[C@H](C)c1c(C)noc1C to have a lower QED value.,Cc1ccccc1OCC(=O)N[C@H](C)c1c(C)noc1C,0.9184996540940427
104352,Please optimize the molecule CSC[C@H](C)CNC(=O)N(C)[C@H]1CC[NH+](C)C[C@H]1C to have a higher QED value.,CSC[C@H](C)CNC(=O)N(C)[C@H]1CC[NH+](C)C[C@H]1C,0.7751070334404492
32699,Please optimize the molecule CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1 to have a higher QED value.,CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1,0.415935446888126
70696,Please optimize the molecule COc1ccccc1CN(C(=O)c1cnc(Nc2ccccc2)nc1)C1CC1 to have a lower QED value.,COc1ccccc1CN(C(=O)c1cnc(Nc2ccccc2)nc1)C1CC1,0.6761454347447328
36127,Please modify the molecule CCN(CCC(=O)NCc1ccc(F)cc1)C(=O)c1ccoc1C to increase its QED value.,CCN(CCC(=O)NCc1ccc(F)cc1)C(=O)c1ccoc1C,0.8478638303391914
111803,Optimize the molecule CCCS(=O)(=O)[C@@H](C)C(=O)Nc1c(C)ccc([N+](=O)[O-])c1C to have a higher QED value.,CCCS(=O)(=O)[C@@H](C)C(=O)Nc1c(C)ccc([N+](=O)[O-])c1C,0.6370351255573258
62009,Modify the molecule C[NH+](CC(=O)[O-])[C@@H]1CCC[C@@H]1O to have a lower QED value.,C[NH+](CC(=O)[O-])[C@@H]1CCC[C@@H]1O,0.48313066101122115
115287,Please modify the molecule Cc1cccc(CNC(=O)CN2CCc3c(F)ccc(F)c3C2)c1 to increase its QED value.,Cc1cccc(CNC(=O)CN2CCc3c(F)ccc(F)c3C2)c1,0.9347399148283074
210277,Modify the molecule NC(=S)c1ccccc1OC[C@@H]1Cc2ccccc2S1 to increase its QED value.,NC(=S)c1ccccc1OC[C@@H]1Cc2ccccc2S1,0.877792418654411
216799,Please modify the molecule CNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCC(F)F)nc1 to decrease its QED value.,CNC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCC(F)F)nc1,0.8261993105292507
13180,Please modify the molecule O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 to increase its QED value.,O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1,0.6322974655862522
52302,Modify the molecule COCCn1nc(C)c(CNc2cc(C)ccc2[N+](=O)[O-])c1C to have a lower QED value.,COCCn1nc(C)c(CNc2cc(C)ccc2[N+](=O)[O-])c1C,0.6266626488548406
95284,Please modify the molecule Cc1nc2ncccn2c1CC(=O)Nc1cccc(C(=O)Nc2ccc(F)c(F)c2)c1 to increase its QED value.,Cc1nc2ncccn2c1CC(=O)Nc1cccc(C(=O)Nc2ccc(F)c(F)c2)c1,0.5137951784806569
128143,Please modify the molecule CCOc1cccc(C[NH+](C)[C@H]2CCCc3c2cnn3C)c1O to increase its QED value.,CCOc1cccc(C[NH+](C)[C@H]2CCCc3c2cnn3C)c1O,0.8811757454911847
129256,Please optimize the molecule O=C(CCCNC(=O)[C@@H]1COc2ccccc2O1)Nc1nc2ccccc2s1 to have a lower QED value.,O=C(CCCNC(=O)[C@@H]1COc2ccccc2O1)Nc1nc2ccccc2s1,0.6244216048404858
34801,Optimize the molecule Cc1cc([N-]S(=O)(=O)CC2CCC2)ccc1C(N)=O to have a higher QED value.,Cc1cc([N-]S(=O)(=O)CC2CCC2)ccc1C(N)=O,0.8966251402440087
146393,Modify the molecule CC[C@@H]1CCc2nc(NC(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)sc2C1 to have a lower QED value.,CC[C@@H]1CCc2nc(NC(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)sc2C1,0.5475862184003439
71014,Please optimize the molecule COc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@@H]3CCCO3)c2[O-])cc1Cl to have a higher QED value.,COc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@@H]3CCCO3)c2[O-])cc1Cl,0.6680603288075575
107443,Modify the molecule C=CCN(CC=C)C(=O)N[C@H]1CCCn2c(C)nnc21 to have a higher QED value.,C=CCN(CC=C)C(=O)N[C@H]1CCCn2c(C)nnc21,0.8334982086195454
112605,Optimize the molecule CCOc1ccc(-n2nnnc2CNC(=O)c2ccc(F)cc2)cc1 to have a higher QED value.,CCOc1ccc(-n2nnnc2CNC(=O)c2ccc(F)cc2)cc1,0.7426526425155694
237957,Optimize the molecule O=C(NCCCC1CCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1 to have a higher QED value.,O=C(NCCCC1CCCC1)C(=O)Nc1cccc(N2CCCC2=O)c1,0.6069042662569043
105079,Please modify the molecule Cc1cc(C)nc(SCC(=O)NC[C@@H](C)Cn2nc(C)cc2C)n1 to decrease its QED value.,Cc1cc(C)nc(SCC(=O)NC[C@@H](C)Cn2nc(C)cc2C)n1,0.6151284590168171
216705,Modify the molecule C=CCCC[C@@H](C)OC(=O)c1c(C)nn(C)c1Cl to have a higher QED value.,C=CCCC[C@@H](C)OC(=O)c1c(C)nn(C)c1Cl,0.4526144412559776
218289,Optimize the molecule Cc1csc(S[C@@H](C)C(=O)NC(=O)NCc2cccs2)n1 to have a higher QED value.,Cc1csc(S[C@@H](C)C(=O)NC(=O)NCc2cccs2)n1,0.8202300226093597
183584,Modify the molecule O=C1CCCc2sc(-c3cccc(C(F)(F)F)c3F)nc21 to increase its QED value.,O=C1CCCc2sc(-c3cccc(C(F)(F)F)c3F)nc21,0.7259500092967359
35268,Please optimize the molecule Cc1cccc(CCNC(=O)[C@@H](C)[C@@H]2Sc3ccccc3NC2=O)c1 to have a higher QED value.,Cc1cccc(CCNC(=O)[C@@H](C)[C@@H]2Sc3ccccc3NC2=O)c1,0.865103306676389
20749,Optimize the molecule C/C(=N/NC(=O)c1cccn1C)c1ccc(Oc2ccccc2)cc1 to have a higher QED value.,C/C(=N/NC(=O)c1cccn1C)c1ccc(Oc2ccccc2)cc1,0.5672068119040693
216902,Please optimize the molecule O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCC[C@H]1C(=O)[O-] to have a higher QED value.,O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCC[C@H]1C(=O)[O-],0.9296643444641781
139176,Please optimize the molecule N#Cc1cccc(OCC(=O)N2CCC[C@H]3CCCC[C@H]32)c1 to have a lower QED value.,N#Cc1cccc(OCC(=O)N2CCC[C@H]3CCCC[C@H]32)c1,0.8612286708020677
20029,Please modify the molecule COC(=O)[C@@]1(NCc2cccs2)CSCC(C)(C)C1 to increase its QED value.,COC(=O)[C@@]1(NCc2cccs2)CSCC(C)(C)C1,0.8676914244377016
197483,Modify the molecule C[C@H]1CC(=O)[C@@]2(C)[C@@H]3C(=CC[C@@H]2S1(=O)=O)[C@@]1(C)CCC(=O)C[C@@H]1[C@H]3C to have a lower QED value.,C[C@H]1CC(=O)[C@@]2(C)[C@@H]3C(=CC[C@@H]2S1(=O)=O)[C@@]1(C)CCC(=O)C[C@@H]1[C@H]3C,0.6194743344479898
65902,Please optimize the molecule C#CCNCC(=O)N[C@H](C)CC1CC1 to have a lower QED value.,C#CCNCC(=O)N[C@H](C)CC1CC1,0.47774494853713906
181349,Please optimize the molecule CN1CCN(C(=O)c2ccc(Sc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1 to have a higher QED value.,CN1CCN(C(=O)c2ccc(Sc3cccc(Cl)c3)c([N+](=O)[O-])c2)CC1,0.5856240626438689
90415,Optimize the molecule CCc1ccc([C@H](C)CC(=O)N2CC[C@@H](C)[C@H](O)C2)cc1 to have a higher QED value.,CCc1ccc([C@H](C)CC(=O)N2CC[C@@H](C)[C@H](O)C2)cc1,0.925473640784525
23432,Modify the molecule O=C(COc1ccc([N+](=O)[O-])cc1Br)NCC1CC1 to have a higher QED value.,O=C(COc1ccc([N+](=O)[O-])cc1Br)NCC1CC1,0.6410854365045315
188268,Please optimize the molecule CC[NH2+][C@H]1CC[C@H](C(C)(C)C)C[C@@H]1N(C)CCS(C)(=O)=O to have a higher QED value.,CC[NH2+][C@H]1CC[C@H](C(C)(C)C)C[C@@H]1N(C)CCS(C)(=O)=O,0.7983529086949132
179328,Optimize the molecule CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C to have a higher QED value.,CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C,0.763984437256892
150911,Modify the molecule CCCCN/C([O-])=C(\C#N)C(=O)[C@@H]1COc2ccccc2C1 to decrease its QED value.,CCCCN/C([O-])=C(\C#N)C(=O)[C@@H]1COc2ccccc2C1,0.370154689539667
14072,Please modify the molecule CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 to decrease its QED value.,CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1,0.7571381115107951
148044,Modify the molecule CC(=O)Nc1ccc(S[C@H](C)C(=O)N[C@@H]2C[C@@H]2C)cc1 to increase its QED value.,CC(=O)Nc1ccc(S[C@H](C)C(=O)N[C@@H]2C[C@@H]2C)cc1,0.8203065249397367
29696,Modify the molecule C#CCOc1ccccc1CN(C)C(=O)N[C@H]1CCSc2ccc(C)cc21 to increase its QED value.,C#CCOc1ccccc1CN(C)C(=O)N[C@H]1CCSc2ccc(C)cc21,0.7826412716749886
123965,Optimize the molecule CCc1ccc(N[C@@H]2CCN(C3CC3)C2=O)cc1[N+](=O)[O-] to have a lower QED value.,CCc1ccc(N[C@@H]2CCN(C3CC3)C2=O)cc1[N+](=O)[O-],0.6665105217488978
125562,Optimize the molecule CO[C@@H]1[C@H](C)[C@@H](NS(=O)(=O)c2ccccc2S(C)(=O)=O)C1(C)C to have a lower QED value.,CO[C@@H]1[C@H](C)[C@@H](NS(=O)(=O)c2ccccc2S(C)(=O)=O)C1(C)C,0.8567721114354134
218674,Please optimize the molecule CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1 to have a lower QED value.,CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1,0.7083173356530074
120001,Please modify the molecule O=S(=O)(Cc1ccccc1)N1CCn2c(cc3cc(F)ccc32)C1 to decrease its QED value.,O=S(=O)(Cc1ccccc1)N1CCn2c(cc3cc(F)ccc32)C1,0.7325290829852787
34513,Modify the molecule C[C@H](C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ccc(F)cc2)CC1 to have a lower QED value.,C[C@H](C(=O)N1CCN(c2ncccn2)CC1)N1CCN(c2ccc(F)cc2)CC1,0.7776901967000526
245285,Modify the molecule CCn1nc(C)c(C[NH+]2CCC(NC(N)=O)CC2)c1C to increase its QED value.,CCn1nc(C)c(C[NH+]2CCC(NC(N)=O)CC2)c1C,0.7101891238527667
116166,Optimize the molecule Cc1nc(N2CCOCC2)sc1C(=O)NNS(=O)(=O)c1ccccc1Br to have a lower QED value.,Cc1nc(N2CCOCC2)sc1C(=O)NNS(=O)(=O)c1ccccc1Br,0.6576683675334185
58331,Please modify the molecule Cc1ccc([C@@H](O)[C@@]2(C[NH3+])CCc3ccccc3C2)o1 to decrease its QED value.,Cc1ccc([C@@H](O)[C@@]2(C[NH3+])CCc3ccccc3C2)o1,0.8979043958285879
76719,Please modify the molecule CCn1c(SCC(=O)N(C)CC(=O)Nc2cc(C)ccc2C)nc2ccccc21 to increase its QED value.,CCn1c(SCC(=O)N(C)CC(=O)Nc2cc(C)ccc2C)nc2ccccc21,0.6007672730052395
37318,Modify the molecule Cc1cc(NC(=O)c2cc(C(C)(C)C)on2)n(Cc2ccccn2)n1 to have a lower QED value.,Cc1cc(NC(=O)c2cc(C(C)(C)C)on2)n(Cc2ccccn2)n1,0.7888242399119164
247647,Please optimize the molecule CC(C)[C@@H](CS)C[NH+]1CCN(c2ccccc2)CC1 to have a higher QED value.,CC(C)[C@@H](CS)C[NH+]1CCN(c2ccccc2)CC1,0.7775209977578048
212757,Please modify the molecule CC[C@H](C#N)Oc1c(F)cc(C=O)cc1F to decrease its QED value.,CC[C@H](C#N)Oc1c(F)cc(C=O)cc1F,0.7393169596193033
143281,Modify the molecule Cc1ccc(-c2nc(C)c(C(=O)N[C@@H](c3ccc(F)cc3)[C@H]3CCCO3)s2)o1 to have a higher QED value.,Cc1ccc(-c2nc(C)c(C(=O)N[C@@H](c3ccc(F)cc3)[C@H]3CCCO3)s2)o1,0.6675807498577304
173017,Optimize the molecule O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cccs2)CC1 to have a lower QED value.,O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2cccs2)CC1,0.8467542750052505
137670,Please optimize the molecule CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)CC1=O to have a higher QED value.,CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)CC1=O,0.6260665436920037
25103,Please optimize the molecule C[C@@H](O)CN(C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1 to have a higher QED value.,C[C@@H](O)CN(C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1,0.8695317782855884
26517,Optimize the molecule C[C@H]1CCC[C@H](C[NH2+]CCNS(=O)(=O)c2cccs2)C1 to have a lower QED value.,C[C@H]1CCC[C@H](C[NH2+]CCNS(=O)(=O)c2cccs2)C1,0.7471333596940257
195317,Modify the molecule O=C(NC[C@@H]1CCC[NH+](Cc2ccccn2)C1)c1cccs1 to decrease its QED value.,O=C(NC[C@@H]1CCC[NH+](Cc2ccccn2)C1)c1cccs1,0.8750510678045401
249416,Modify the molecule Cc1nc(Cc2nnc(SCC[S@](=O)c3ccccc3)o2)cs1 to decrease its QED value.,Cc1nc(Cc2nnc(SCC[S@](=O)c3ccccc3)o2)cs1,0.5983457693853251
170540,Modify the molecule CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1[NH2+][C@@H]1CCNC1 to increase its QED value.,CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1[NH2+][C@@H]1CCNC1,0.7216379610933759
224133,Optimize the molecule CC(C)[C@@H](C)NC(=O)C1CCN(C(=O)c2ccccc2O)CC1 to have a lower QED value.,CC(C)[C@@H](C)NC(=O)C1CCN(C(=O)c2ccccc2O)CC1,0.8954505528355577
70804,Optimize the molecule O=C(CCc1ccccc1)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 to have a lower QED value.,O=C(CCc1ccccc1)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1,0.8063098485945299
45820,Modify the molecule CC(=O)Nc1ccc(CC(=O)NC[C@H](O)c2ccco2)cc1 to increase its QED value.,CC(=O)Nc1ccc(CC(=O)NC[C@H](O)c2ccco2)cc1,0.7560433043035351
134715,Modify the molecule O=C(Cn1cc(Cl)cn1)NCc1ccco1 to increase its QED value.,O=C(Cn1cc(Cl)cn1)NCc1ccco1,0.8785166985400119
48088,Please optimize the molecule Cn1cc(NCc2nnc(-c3ccccc3Br)o2)cn1 to have a lower QED value.,Cn1cc(NCc2nnc(-c3ccccc3Br)o2)cn1,0.7945469860698255
167345,Modify the molecule CCC1(CC)CC[NH+]([C@H]2CCCCC[C@@H]2[NH3+])C1 to have a lower QED value.,CCC1(CC)CC[NH+]([C@H]2CCCCC[C@@H]2[NH3+])C1,0.6907242641024972
26768,Optimize the molecule C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(Cc2cccc(F)c2F)C1=O to have a higher QED value.,C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(Cc2cccc(F)c2F)C1=O,0.8041004624020145
211527,Modify the molecule CC(C)N(Cc1ccc(C#N)cc1)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O to increase its QED value.,CC(C)N(Cc1ccc(C#N)cc1)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O,0.7774727039532587
116244,Optimize the molecule COc1cccc(-c2nc3cnccn3c2NCCC(=O)Nc2ccc(F)c(F)c2)c1 to have a higher QED value.,COc1cccc(-c2nc3cnccn3c2NCCC(=O)Nc2ccc(F)c(F)c2)c1,0.4673979229429743
218203,Modify the molecule C[C@H]([C@H]1CCC[NH2+]C1)[NH+]1CC2(CCCC2)C1 to have a higher QED value.,C[C@H]([C@H]1CCC[NH2+]C1)[NH+]1CC2(CCCC2)C1,0.6486236002509645
202194,Modify the molecule O=C(Nc1cnc(-c2ccccc2)s1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 to have a lower QED value.,O=C(Nc1cnc(-c2ccccc2)s1)C(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1,0.769787483159695
174255,Modify the molecule CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)N3C[C@H](C)Oc4ccc(C)cc43)CC2)cc1 to have a lower QED value.,CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)N3C[C@H](C)Oc4ccc(C)cc43)CC2)cc1,0.6830215410592805
67590,Please modify the molecule CC[C@@H](C(=O)Oc1ccc(OC(F)(F)F)cc1)c1c(C)noc1C to decrease its QED value.,CC[C@@H](C(=O)Oc1ccc(OC(F)(F)F)cc1)c1c(C)noc1C,0.5985946108086418
238982,Please optimize the molecule Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCCC1 to have a lower QED value.,Cc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCCC1,0.6008602474995502
61983,Modify the molecule CCOc1ccccc1C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1 to decrease its QED value.,CCOc1ccccc1C(=O)NC[C@H](c1ccco1)[NH+]1CCCC1,0.814738455887991
77571,Modify the molecule Cc1ccnn1C[C@@H](C)CNC(=O)c1cc(C2CC2)nc2c1cnn2C to have a lower QED value.,Cc1ccnn1C[C@@H](C)CNC(=O)c1cc(C2CC2)nc2c1cnn2C,0.7389471722861272
131552,Please modify the molecule CC(=O)N(C)c1ccccn1 to decrease its QED value.,CC(=O)N(C)c1ccccn1,0.5994481222182455
67731,Modify the molecule CCOC(=O)c1c(N)oc2c(-c3ccc(Cl)cc3)c3c(C(=O)OCC)c(N)oc3cc12 to have a higher QED value.,CCOC(=O)c1c(N)oc2c(-c3ccc(Cl)cc3)c3c(C(=O)OCC)c(N)oc3cc12,0.4117617969416056
108229,Optimize the molecule C[NH+](Cc1ccccc1)Cc1nc(C(C)(C)C)no1 to have a lower QED value.,C[NH+](Cc1ccccc1)Cc1nc(C(C)(C)C)no1,0.9074400113378432
171880,Please modify the molecule C[C@H]1OCC[C@@H]1C(=O)NNc1ccc(OC(F)(F)F)cc1 to decrease its QED value.,C[C@H]1OCC[C@@H]1C(=O)NNc1ccc(OC(F)(F)F)cc1,0.8389712435336626
122849,Modify the molecule c1cnc(N2CCC[NH+](Cc3ccc(OC[C@@H]4CCCO4)cc3)CC2)nc1 to have a lower QED value.,c1cnc(N2CCC[NH+](Cc3ccc(OC[C@@H]4CCCO4)cc3)CC2)nc1,0.8326161696374148
49488,Modify the molecule Cc1cccc(CN(Cc2cccc(C)n2)C(=O)[C@@H]2C[C@H]2c2ccccc2)n1 to decrease its QED value.,Cc1cccc(CN(Cc2cccc(C)n2)C(=O)[C@@H]2C[C@H]2c2ccccc2)n1,0.6440404660622877
169007,Modify the molecule C[C@H]1CC(C(=O)Nc2cccc(Cl)c2SCC(F)F)C[C@@H](C)O1 to increase its QED value.,C[C@H]1CC(C(=O)Nc2cccc(Cl)c2SCC(F)F)C[C@@H](C)O1,0.7605950653802339
175353,Modify the molecule C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3cc(C)nc4ccccc34)C[C@H]2C(=O)OC)CC1 to increase its QED value.,C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3cc(C)nc4ccccc34)C[C@H]2C(=O)OC)CC1,0.5310558555898517
120919,Please modify the molecule [NH3+]C[C@@]1([C@@H](O)c2cccc(Cl)c2)CCOC1 to decrease its QED value.,[NH3+]C[C@@]1([C@@H](O)c2cccc(Cl)c2)CCOC1,0.8317462511053434
50406,Please modify the molecule CC1(C)Cc2cccc(OCC#CCNC(=O)c3ccccc3)c2O1 to increase its QED value.,CC1(C)Cc2cccc(OCC#CCNC(=O)c3ccccc3)c2O1,0.872975162096247
245139,Modify the molecule C[C@@H]1C[C@@H](C)CN(C(=O)NC2CC[NH+](C[C@@H]3CCOC3)CC2)C1 to decrease its QED value.,C[C@@H]1C[C@@H](C)CN(C(=O)NC2CC[NH+](C[C@@H]3CCOC3)CC2)C1,0.8049990835325067
242977,Optimize the molecule CC(=O)Nc1cccc(OCC#CCNC(=O)CC(C)C)c1 to have a lower QED value.,CC(=O)Nc1cccc(OCC#CCNC(=O)CC(C)C)c1,0.7915868176600817
42243,Please modify the molecule O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1F to increase its QED value.,O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1F,0.5333545313063704
118887,Modify the molecule Cc1cc(OCCn2c([C@@H](C)NC(=O)c3cccnc3)nc3ccccc32)cc(C)c1Cl to decrease its QED value.,Cc1cc(OCCn2c([C@@H](C)NC(=O)c3cccnc3)nc3ccccc32)cc(C)c1Cl,0.41774780004414214
2038,Please optimize the molecule C[C@H](CCC[NH3+])NS(=O)(=O)C1CCS(=O)(=O)CC1 to have a lower QED value.,C[C@H](CCC[NH3+])NS(=O)(=O)C1CCS(=O)(=O)CC1,0.6482754848421208
198208,Optimize the molecule COc1cc(NC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)ccc1N1CCCC1=O to have a lower QED value.,COc1cc(NC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)ccc1N1CCCC1=O,0.735068809619011
182762,Modify the molecule Nc1cn[nH]c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 to decrease its QED value.,Nc1cn[nH]c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1,0.8079170517695804
134502,Modify the molecule C[C@H](SCc1cccc(C(N)=O)c1)C(=O)N[C@H](C)c1ccccc1 to decrease its QED value.,C[C@H](SCc1cccc(C(N)=O)c1)C(=O)N[C@H](C)c1ccccc1,0.8108793894034372
173604,Modify the molecule Nc1cnc(-c2ccc3c(c2)OCCO3)cn1 to increase its QED value.,Nc1cnc(-c2ccc3c(c2)OCCO3)cn1,0.8019026399990276
217331,Please optimize the molecule O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCCCO to have a lower QED value.,O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCCCO,0.3178305077807852
243151,Modify the molecule CO[C@@H](CNC(=O)[C@@H](C)CSC)c1ccc(F)cc1 to decrease its QED value.,CO[C@@H](CNC(=O)[C@@H](C)CSC)c1ccc(F)cc1,0.8367097441517719
77562,Please optimize the molecule CCCc1cc(=O)[nH]c(SCC(=O)NC(=O)NCc2ccco2)n1 to have a lower QED value.,CCCc1cc(=O)[nH]c(SCC(=O)NC(=O)NCc2ccco2)n1,0.5136374438941723
248148,Modify the molecule C=CCC[C@H](C)OC(=O)/C=C/c1ccco1 to have a higher QED value.,C=CCC[C@H](C)OC(=O)/C=C/c1ccco1,0.4196270948558334
62392,Please optimize the molecule CC[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)[O-] to have a lower QED value.,CC[C@H](Nc1cccc(C(F)(F)F)c1)C(=O)[O-],0.8783060084528499
208663,Optimize the molecule O=C(c1cccnc1)N1CCN(Cc2ccccc2Br)CC1 to have a higher QED value.,O=C(c1cccnc1)N1CCN(Cc2ccccc2Br)CC1,0.8447562079844478
96659,Optimize the molecule CN(C)c1ccc(/C=N/[N-]S(C)(=O)=O)cc1[N+](=O)[O-] to have a lower QED value.,CN(C)c1ccc(/C=N/[N-]S(C)(=O)=O)cc1[N+](=O)[O-],0.46047625968401984
145747,Modify the molecule C[C@H](OCc1cc(Cl)ccc1N)c1ccccc1 to increase its QED value.,C[C@H](OCc1cc(Cl)ccc1N)c1ccccc1,0.8374541476161441
87108,Modify the molecule CNC(=O)Nc1ccccc1 to increase its QED value.,CNC(=O)Nc1ccccc1,0.6244511722247518
46817,Modify the molecule CN1CCO[C@@H](CN(C(=O)CCCn2cccn2)c2nccs2)C1 to increase its QED value.,CN1CCO[C@@H](CN(C(=O)CCCn2cccn2)c2nccs2)C1,0.7576526768083399
156469,Modify the molecule COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)cc(OC)c1OC to increase its QED value.,COc1cc(/C=C2\Oc3c(ccc(O)c3C[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)cc(OC)c1OC,0.6534759368115779
36362,Modify the molecule CC[C@H]1CCCC[C@H]1[NH2+][C@@H]1CCO[C@]2(CCOC2)C1 to decrease its QED value.,CC[C@H]1CCCC[C@H]1[NH2+][C@@H]1CCO[C@]2(CCOC2)C1,0.8476938345561881
17927,Modify the molecule Cc1cn(CC(=O)Nc2c[nH+]c3n2CCCC3)c(=O)[nH]c1=O to increase its QED value.,Cc1cn(CC(=O)Nc2c[nH+]c3n2CCCC3)c(=O)[nH]c1=O,0.7937544694614178
23784,Please optimize the molecule COC(=O)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1Cl)C1CC1 to have a lower QED value.,COC(=O)C[C@H](NC(=O)Nc1ccc(C(F)(F)F)cc1Cl)C1CC1,0.7803594319907948
208748,Optimize the molecule COc1ccc(F)cc1NC(=O)NC[C@H](O)C1CCOCC1 to have a higher QED value.,COc1ccc(F)cc1NC(=O)NC[C@H](O)C1CCOCC1,0.7736002070162806
64639,Please modify the molecule C=CCOc1ccccc1C(=O)N/N=C(/C)c1cc(O)ccc1O to decrease its QED value.,C=CCOc1ccccc1C(=O)N/N=C(/C)c1cc(O)ccc1O,0.329376382071372
81473,Please optimize the molecule Cc1ccc2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)oc2c1C to have a higher QED value.,Cc1ccc2c(=O)cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)oc2c1C,0.5904673145371807
156844,Modify the molecule CCCCNC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1 to have a lower QED value.,CCCCNC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1,0.7557173049440513
199828,Please modify the molecule CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5cccc(C)c5)[C@H](C)C4)nc(C)n3n2)cc1 to decrease its QED value.,CCc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5cccc(C)c5)[C@H](C)C4)nc(C)n3n2)cc1,0.43363464656224066
118868,Please modify the molecule CC(C)c1ccc(S(=O)(=O)N(C)CC(C)(C)O)cc1 to decrease its QED value.,CC(C)c1ccc(S(=O)(=O)N(C)CC(C)(C)O)cc1,0.9020288258595426
210934,Please optimize the molecule Cc1nc(N)sc1C(=O)N1CCC[C@@H](c2[nH+]ccn2Cc2cscn2)C1 to have a lower QED value.,Cc1nc(N)sc1C(=O)N1CCC[C@@H](c2[nH+]ccn2Cc2cscn2)C1,0.7402488299259469
190488,Modify the molecule CC1(C)[C@]2(C(=O)[O-])CC[C@@]1(C)C(=O)C2 to increase its QED value.,CC1(C)[C@]2(C(=O)[O-])CC[C@@]1(C)C(=O)C2,0.612623865254149
168260,Modify the molecule Cc1noc(CC[NH2+][C@H]2C[C@@H](c3ccccc3)C[C@@H](C)C2)n1 to decrease its QED value.,Cc1noc(CC[NH2+][C@H]2C[C@@H](c3ccccc3)C[C@@H](C)C2)n1,0.9225725717308841
3059,Please optimize the molecule COc1cccc(/C=C(/C(=O)OC2CCCCC2)n2nnnc2C)c1 to have a lower QED value.,COc1cccc(/C=C(/C(=O)OC2CCCCC2)n2nnnc2C)c1,0.613953575014353
224186,Modify the molecule COc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 to decrease its QED value.,COc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1,0.8027422601996373
201883,Please optimize the molecule CCOC(=O)C1(C)CCN(C(=O)c2cnn(C(C)C)c2C2CC2)CC1 to have a higher QED value.,CCOC(=O)C1(C)CCN(C(=O)c2cnn(C(C)C)c2C2CC2)CC1,0.7676834788138152
145916,Modify the molecule CCCCc1nnc(NC(=O)Cc2cn3ccsc3n2)s1 to have a higher QED value.,CCCCc1nnc(NC(=O)Cc2cn3ccsc3n2)s1,0.7575256836371678
191163,Modify the molecule C[C@H]([NH2+]CCCC(=O)NC1CC1)c1cc(Cl)ccc1Cl to have a lower QED value.,C[C@H]([NH2+]CCCC(=O)NC1CC1)c1cc(Cl)ccc1Cl,0.7465572361708179
162368,Modify the molecule Cc1ccc(C(=O)N(C)Cc2ccc(Cl)nc2)c(C)c1 to have a higher QED value.,Cc1ccc(C(=O)N(C)Cc2ccc(Cl)nc2)c(C)c1,0.8082759935708085
79693,Please optimize the molecule Nc1ccc2c(N[C@H](Cc3ccccc3)C3CC3)ncnc2n1 to have a lower QED value.,Nc1ccc2c(N[C@H](Cc3ccccc3)C3CC3)ncnc2n1,0.7573910373911846
190769,Modify the molecule CC[C@@H](C#N)OC(=O)c1cn(CCC(C)C)nn1 to increase its QED value.,CC[C@@H](C#N)OC(=O)c1cn(CCC(C)C)nn1,0.7187417749393971
244031,Modify the molecule O=c1[nH]c([O-])c([C@@H](Nc2ccccc2)c2ccco2)c(=O)[nH]1 to have a lower QED value.,O=c1[nH]c([O-])c([C@@H](Nc2ccccc2)c2ccco2)c(=O)[nH]1,0.6627195076268249
53164,Please modify the molecule COC(=O)N1CC[C@@H]([NH2+][C@H](C)c2cc(C)c(C)cc2C)C1 to decrease its QED value.,COC(=O)N1CC[C@@H]([NH2+][C@H](C)c2cc(C)c(C)cc2C)C1,0.9265283235711089
213519,Please modify the molecule O=C([O-])[C@H]1C[C@H]2CCCC[C@H]2[NH+]1CC(=O)N1CCCC1 to increase its QED value.,O=C([O-])[C@H]1C[C@H]2CCCC[C@H]2[NH+]1CC(=O)N1CCCC1,0.6895750257162434
166888,Optimize the molecule C[C@H](Cc1ccsc1)N(C)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1 to have a higher QED value.,C[C@H](Cc1ccsc1)N(C)C(=O)c1ccc(-n2ncc(C#N)c2N)cc1,0.7524237562035966
229473,Optimize the molecule O=C(Nc1cccc(C(=O)N2CCC[C@@H]2CN2CCOCC2)c1)NC1CC1 to have a lower QED value.,O=C(Nc1cccc(C(=O)N2CCC[C@@H]2CN2CCOCC2)c1)NC1CC1,0.8280622357170304
78573,Please modify the molecule CCc1nn(C)c(OC)c1CN1CC[C@@H](c2ccccc2OC)C1 to increase its QED value.,CCc1nn(C)c(OC)c1CN1CC[C@@H](c2ccccc2OC)C1,0.8166804896379213
234901,Modify the molecule C=C(C)COc1c(C[NH+]2CCC[C@H](C(=O)NN)C2)cccc1OC to increase its QED value.,C=C(C)COc1c(C[NH+]2CCC[C@H](C(=O)NN)C2)cccc1OC,0.29253607133567794
6960,Please optimize the molecule COc1cccc(C(=O)NC[C@H](C)N(C)c2ccccc2)c1F to have a lower QED value.,COc1cccc(C(=O)NC[C@H](C)N(C)c2ccccc2)c1F,0.8902559012340826
71327,Please modify the molecule CNC(=O)[C@H]1CCC[NH+](Cc2ccc(C(=O)OC)c(F)c2)C1 to decrease its QED value.,CNC(=O)[C@H]1CCC[NH+](Cc2ccc(C(=O)OC)c(F)c2)C1,0.7787523219347643
185325,Please optimize the molecule CCS(=O)(=O)N1CCN(Cc2nc(C)c(C)s2)CC1 to have a lower QED value.,CCS(=O)(=O)N1CCN(Cc2nc(C)c(C)s2)CC1,0.8392903171657161
246436,Modify the molecule C[C@@H]1COCCN1C(=O)NCCC1CCCCC1 to increase its QED value.,C[C@@H]1COCCN1C(=O)NCCC1CCCCC1,0.8399089944946899
215192,Modify the molecule Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)co2)c(C)c1 to have a higher QED value.,Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)co2)c(C)c1,0.6432028708943083
124479,Modify the molecule CO[C@@]1(C)C[C@@H](NC(=O)c2n[nH]c3ccccc23)C1(C)C to have a lower QED value.,CO[C@@]1(C)C[C@@H](NC(=O)c2n[nH]c3ccccc23)C1(C)C,0.9111263849398623
138881,Please modify the molecule Cc1cc(F)ccc1CCNC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12 to increase its QED value.,Cc1cc(F)ccc1CCNC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12,0.5165765554004363
36826,Modify the molecule Cc1cccc(NC(=O)CCCc2ccc3c(c2)CC(=O)N3)c1Cl to decrease its QED value.,Cc1cccc(NC(=O)CCCc2ccc3c(c2)CC(=O)N3)c1Cl,0.8588540361570637
194661,Please modify the molecule C[C@@H]1C[C@@H](NC(c2cccs2)c2cccs2)C[NH+]1C1CC1 to decrease its QED value.,C[C@@H]1C[C@@H](NC(c2cccs2)c2cccs2)C[NH+]1C1CC1,0.8661303107200491
219515,Modify the molecule C[C@@H](Cn1ccnc1)[NH2+]Cc1cccc(-n2cccn2)c1 to have a lower QED value.,C[C@@H](Cn1ccnc1)[NH2+]Cc1cccc(-n2cccn2)c1,0.7388940638164656
101825,Modify the molecule COc1ccccc1OC(=O)c1ccc([N+](=O)[O-])o1 to have a lower QED value.,COc1ccccc1OC(=O)c1ccc([N+](=O)[O-])o1,0.36378007528250833
8865,Please modify the molecule CC(C)[NH+]1CC[C@H](CNc2c(F)c(F)nc(F)c2F)C1 to decrease its QED value.,CC(C)[NH+]1CC[C@H](CNc2c(F)c(F)nc(F)c2F)C1,0.6481034865927093
113779,Please optimize the molecule COc1cc(NC(=O)c2cn(C)c3ccc(Cl)cc3c2=O)c(OC)cc1Cl to have a higher QED value.,COc1cc(NC(=O)c2cn(C)c3ccc(Cl)cc3c2=O)c(OC)cc1Cl,0.7068170224135881
242411,Modify the molecule Cc1cncc(NC(=O)CCc2ccc(Br)cc2)c1 to have a lower QED value.,Cc1cncc(NC(=O)CCc2ccc(Br)cc2)c1,0.932984607245892
168394,Modify the molecule C[C@H](Sc1ccc(F)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 to have a higher QED value.,C[C@H](Sc1ccc(F)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1,0.6130057122638597
34477,Please optimize the molecule COCCOc1ccccc1NC(=O)Nc1cc(-c2ncco2)ccc1C to have a higher QED value.,COCCOc1ccccc1NC(=O)Nc1cc(-c2ncco2)ccc1C,0.6075707158426363
62576,Optimize the molecule Cc1ccccc1[C@H](NC(=O)NC[C@@H](C)C[C@@H](C)O)C(C)(C)C to have a higher QED value.,Cc1ccccc1[C@H](NC(=O)NC[C@@H](C)C[C@@H](C)O)C(C)(C)C,0.7465966979898566
13487,Modify the molecule N#CC1(NC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)CCOCC1 to have a higher QED value.,N#CC1(NC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)CCOCC1,0.881108558903633
60866,Modify the molecule O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccnc1 to have a higher QED value.,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccnc1,0.6347876602893396
150726,Please optimize the molecule CN[C@@]1(C#N)CC[C@H](Sc2nnc3n2CCCCC3)C1 to have a lower QED value.,CN[C@@]1(C#N)CC[C@H](Sc2nnc3n2CCCCC3)C1,0.923826320250418
86139,Please optimize the molecule C=C(C)COc1ccc(C(=O)Nc2cccc(N(C)C(C)=O)c2)cc1 to have a lower QED value.,C=C(C)COc1ccc(C(=O)Nc2cccc(N(C)C(C)=O)c2)cc1,0.8133753976710023
141003,Please optimize the molecule Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccnc1)C1=C(N2)c2ccccc2C1=O to have a higher QED value.,Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccnc1)C1=C(N2)c2ccccc2C1=O,0.7019226087208968
140878,Optimize the molecule COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N(C)c3ccccc3)n2)cc1 to have a higher QED value.,COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)N(C)c3ccccc3)n2)cc1,0.6729755949730003
96681,Optimize the molecule C[C@@H](c1ccccn1)N(C)C(=O)[C@H](C)Cc1cccc(C(F)(F)F)c1 to have a higher QED value.,C[C@@H](c1ccccn1)N(C)C(=O)[C@H](C)Cc1cccc(C(F)(F)F)c1,0.7954792550323966
131372,Modify the molecule CCCc1cn(C2CC[NH+](C3CCN(C(C)C)CC3)CC2)nn1 to have a lower QED value.,CCCc1cn(C2CC[NH+](C3CCN(C(C)C)CC3)CC2)nn1,0.8892689150078604
184843,Modify the molecule CC[C@H]1CCCCN1C(=O)NCc1cn2cc(Br)ccc2n1 to decrease its QED value.,CC[C@H]1CCCCN1C(=O)NCc1cn2cc(Br)ccc2n1,0.9041796103403205
228927,Modify the molecule COc1ccc(CNCCc2nc(C)cs2)cc1O to increase its QED value.,COc1ccc(CNCCc2nc(C)cs2)cc1O,0.797187916331649
9170,Optimize the molecule O=C1N=C([O-])/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1c1ccc(F)cc1 to have a higher QED value.,O=C1N=C([O-])/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)N1c1ccc(F)cc1,0.49038010042963
30808,Please optimize the molecule C[C@H](O)CCC(=O)Nc1ccc(Br)cc1[N+](=O)[O-] to have a higher QED value.,C[C@H](O)CCC(=O)Nc1ccc(Br)cc1[N+](=O)[O-],0.644290459499901
156496,Modify the molecule CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](O)c1ccccc1 to increase its QED value.,CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](O)c1ccccc1,0.876617978351536
123147,Please modify the molecule Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N[C@@H](C)c1ccc(Cl)cc1 to decrease its QED value.,Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N[C@@H](C)c1ccc(Cl)cc1,0.5848837375062472
134698,Please modify the molecule COCC[C@@H](C)C(=O)N(Cc1ccco1)c1ccc(C)cc1 to increase its QED value.,COCC[C@@H](C)C(=O)N(Cc1ccco1)c1ccc(C)cc1,0.7810513634499007
152649,Modify the molecule Brc1ccc(-c2nnc(COc3ccccc3Br)o2)cc1 to decrease its QED value.,Brc1ccc(-c2nnc(COc3ccccc3Br)o2)cc1,0.6180008140063047
121818,Modify the molecule C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1 to decrease its QED value.,C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1,0.5154970256501408
63048,Optimize the molecule [NH3+]Cc1ccc(O[C@@H]2CCOC3(CCC3)C2)c(Br)c1 to have a lower QED value.,[NH3+]Cc1ccc(O[C@@H]2CCOC3(CCC3)C2)c(Br)c1,0.9277176954178812
64235,Please optimize the molecule C[C@H]1CCCN(c2ccc(C(=O)NC3=NCCS3)cc2[N+](=O)[O-])C1 to have a lower QED value.,C[C@H]1CCCN(c2ccc(C(=O)NC3=NCCS3)cc2[N+](=O)[O-])C1,0.6700670910206499
12904,Optimize the molecule Cc1nc(-c2cccc(NC(=O)c3cc(F)cc4[nH]cnc34)c2)n[nH]1 to have a higher QED value.,Cc1nc(-c2cccc(NC(=O)c3cc(F)cc4[nH]cnc34)c2)n[nH]1,0.5352350470281473
223757,Please optimize the molecule C[NH+]1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)C#N)CC1 to have a lower QED value.,C[NH+]1CCN(c2nc3ccccn3c(=O)c2C=C(C#N)C#N)CC1,0.7504786782954657
12411,Modify the molecule C[C@H](c1ccc(Cl)cc1)N(C(=O)C[C@@H](O)c1ccccc1)C1CC1 to have a higher QED value.,C[C@H](c1ccc(Cl)cc1)N(C(=O)C[C@@H](O)c1ccccc1)C1CC1,0.8375385345493376
145554,Please optimize the molecule Cc1sc2ncn3nc(Cn4cc([N+](=O)[O-])cn4)nc3c2c1C to have a lower QED value.,Cc1sc2ncn3nc(Cn4cc([N+](=O)[O-])cn4)nc3c2c1C,0.42097951541092893
74125,Modify the molecule CSc1nc(C)cc(C(=O)NC(C)C)n1 to have a lower QED value.,CSc1nc(C)cc(C(=O)NC(C)C)n1,0.627436638023953
108305,Modify the molecule CC[C@@H](NC(=O)N1CCCN(S(C)(=O)=O)CC1)c1cccs1 to have a lower QED value.,CC[C@@H](NC(=O)N1CCCN(S(C)(=O)=O)CC1)c1cccs1,0.9056488768232432
72498,Modify the molecule CCc1ccc(C2=CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1 to increase its QED value.,CCc1ccc(C2=CCN(C(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)CC2)cc1,0.8195071048360428
58199,Please optimize the molecule O=C(CC1=c2ccccc2=[NH+]C1)OCc1nnc(-c2ccccc2)o1 to have a higher QED value.,O=C(CC1=c2ccccc2=[NH+]C1)OCc1nnc(-c2ccccc2)o1,0.6502675349580309
168259,Optimize the molecule C[C@@H]1CCC[NH+](CCNC(=O)NCc2csc(N(C)C)n2)C1 to have a higher QED value.,C[C@@H]1CCC[NH+](CCNC(=O)NCc2csc(N(C)C)n2)C1,0.7056582835576422
116853,Optimize the molecule CC[C@@H](O)c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 to have a higher QED value.,CC[C@@H](O)c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1,0.819577603514744
134981,Modify the molecule CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1 to have a lower QED value.,CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1,0.781372002215753
13923,Please optimize the molecule O[C@@H](CSc1nccn1-c1ccccc1)C(F)(F)F to have a higher QED value.,O[C@@H](CSc1nccn1-c1ccccc1)C(F)(F)F,0.8791343787966432
21157,Modify the molecule C[C@@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC4(c5cccs5)CCOCC4)cc1c32 to increase its QED value.,C[C@@H]1C(=O)N2CCCc3cc(NC(=O)C(=O)NCC4(c5cccs5)CCOCC4)cc1c32,0.697118561787844
81135,Modify the molecule CCC(=O)c1ccn(CCCC(=O)OC)c1 to have a higher QED value.,CCC(=O)c1ccn(CCCC(=O)OC)c1,0.5473727811540735
190964,Optimize the molecule CCCn1nccc1C(=O)NC[C@@H](O)c1ccc(C(C)C)cc1 to have a lower QED value.,CCCn1nccc1C(=O)NC[C@@H](O)c1ccc(C(C)C)cc1,0.8253622563299694
11377,Modify the molecule COc1ccc(N2CCN(C(=O)Cc3ccc[nH]3)CC2)cc1F to decrease its QED value.,COc1ccc(N2CCN(C(=O)Cc3ccc[nH]3)CC2)cc1F,0.9388199608080208
62837,Optimize the molecule C[NH+](C)[C@H](CNC(=O)c1ccc[nH]c1=O)c1ccccc1Cl to have a lower QED value.,C[NH+](C)[C@H](CNC(=O)c1ccc[nH]c1=O)c1ccccc1Cl,0.7568696296259376
63831,Modify the molecule CC[C@H]1CCC(=O)[C@@H]([C@@H]2CCCC[NH2+]2)C1 to have a lower QED value.,CC[C@H]1CCC(=O)[C@@H]([C@@H]2CCCC[NH2+]2)C1,0.7360014257059563
216380,Optimize the molecule CN(C)C(=O)Sc1cccc(CNc2cc(F)cc(F)c2)c1 to have a lower QED value.,CN(C)C(=O)Sc1cccc(CNc2cc(F)cc(F)c2)c1,0.8494313456821327
87860,Modify the molecule C[NH2+]C1CCC([NH+](C)Cc2ccc(Br)c(C)c2)CC1 to decrease its QED value.,C[NH2+]C1CCC([NH+](C)Cc2ccc(Br)c(C)c2)CC1,0.8313688154731864
47814,Modify the molecule Cc1c(NCC(=O)Nc2ccc(OC(F)F)cc2)cccc1[N+](=O)[O-] to have a higher QED value.,Cc1c(NCC(=O)Nc2ccc(OC(F)F)cc2)cccc1[N+](=O)[O-],0.5876104527561601
32131,Please modify the molecule COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(C)=O)cc2)cc1 to increase its QED value.,COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(C)=O)cc2)cc1,0.6058303140330858
126144,Please modify the molecule O=C(Oc1ccccc1F)c1ccc(N2CCCS2(=O)=O)cc1 to decrease its QED value.,O=C(Oc1ccccc1F)c1ccc(N2CCCS2(=O)=O)cc1,0.6387697499553269
164973,Modify the molecule C[C@@H](CC[NH3+])NC(=O)CC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2 to increase its QED value.,C[C@@H](CC[NH3+])NC(=O)CC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2,0.8037659567383569
122164,Please optimize the molecule CC1=N[C@@H](C(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)C(C)=C1C to have a lower QED value.,CC1=N[C@@H](C(=O)N2CCC[C@H](C(=O)NCCCN3CCOCC3)C2)C(C)=C1C,0.6928183513483941
1854,Modify the molecule COc1cccc(NC(=O)CSCCc2ccccc2)c1 to decrease its QED value.,COc1cccc(NC(=O)CSCCc2ccccc2)c1,0.7939899239640852
168797,Modify the molecule CC(C)Sc1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 to increase its QED value.,CC(C)Sc1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)cc1,0.1907911461701749
234810,Modify the molecule CS[C@H]1CC[C@@H](NC(=O)C[C@H](C)c2ccccc2C(F)(F)F)C1 to have a higher QED value.,CS[C@H]1CC[C@@H](NC(=O)C[C@H](C)c2ccccc2C(F)(F)F)C1,0.8449481485030419
89700,Modify the molecule O=C(NCc1nc(-c2ccco2)n[nH]1)N[C@H](CO)c1ccc(Cl)cc1 to have a lower QED value.,O=C(NCc1nc(-c2ccco2)n[nH]1)N[C@H](CO)c1ccc(Cl)cc1,0.5370505329583618
231175,Optimize the molecule CCS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2ccccc2C(C)C)C1 to have a lower QED value.,CCS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2ccccc2C(C)C)C1,0.8098755286051168
116962,Please modify the molecule CCC[C@H](C)[NH2+]C[C@H]1C[NH+]2CCN1CC2 to decrease its QED value.,CCC[C@H](C)[NH2+]C[C@H]1C[NH+]2CCN1CC2,0.5601812409558653
26401,Modify the molecule C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H](C)C2)c1 to have a higher QED value.,C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H](C)C2)c1,0.5636887693722692
7853,Please optimize the molecule CSc1nc2nc(C)c(CC(=O)NCc3ccccc3Oc3ccccc3)c(C)n2n1 to have a higher QED value.,CSc1nc2nc(C)c(CC(=O)NCc3ccccc3Oc3ccccc3)c(C)n2n1,0.44181573074551733
32507,Please modify the molecule Cc1ccc(C(=O)N[C@@H](C)CCC2CCCC2)cc1[N-]S(C)(=O)=O to increase its QED value.,Cc1ccc(C(=O)N[C@@H](C)CCC2CCCC2)cc1[N-]S(C)(=O)=O,0.8048214213115827
225743,Modify the molecule C=C(C)COc1cccc(NC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1 to decrease its QED value.,C=C(C)COc1cccc(NC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)c1,0.8177536250225378
123817,Modify the molecule CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ncoc2C)CN1Cc1cccnc1N to have a lower QED value.,CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ncoc2C)CN1Cc1cccnc1N,0.6725789909982894
100666,Please optimize the molecule CCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N=C2S1 to have a higher QED value.,CCCCCC1=NN2C(=N)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C(=O)N=C2S1,0.3958205123635366
91506,Please optimize the molecule C[C@@H]1[NH2+]CCC[C@H]1OCCCCCO to have a higher QED value.,C[C@@H]1[NH2+]CCC[C@H]1OCCCCCO,0.6077545771581758
50848,Please modify the molecule Nc1oc2ccc(F)cc2c(=O)c1[C@@H]1N[C@H](C(=O)[O-])CS1 to increase its QED value.,Nc1oc2ccc(F)cc2c(=O)c1[C@@H]1N[C@H](C(=O)[O-])CS1,0.8013982251870189
60200,Modify the molecule Cc1cccc(CSCC(=O)Nc2cc(C#N)ccc2OC(F)F)c1 to have a higher QED value.,Cc1cccc(CSCC(=O)Nc2cc(C#N)ccc2OC(F)F)c1,0.7958278812549804
169385,Please modify the molecule COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])cc1C to increase its QED value.,COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)[O-])cc1C,0.7976718567840475
842,Optimize the molecule CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-] to have a higher QED value.,CC(C)[C@@H](ON1C(=O)c2ccccc2C1=O)C(=O)[O-],0.7120614408464381
52071,Modify the molecule Cc1ccccc1CNC(=O)c1ccc(Cl)nc1 to have a higher QED value.,Cc1ccccc1CNC(=O)c1ccc(Cl)nc1,0.8624064231758328
83084,Modify the molecule CNC(=O)C1(N(C)Cc2ccccc2)Cc2ccccc2C1 to have a higher QED value.,CNC(=O)C1(N(C)Cc2ccccc2)Cc2ccccc2C1,0.9389230825405185
220722,Please optimize the molecule CCCC[C@H](C(=O)OC)C(=O)c1ccc2nccnc2c1 to have a lower QED value.,CCCC[C@H](C(=O)OC)C(=O)c1ccc2nccnc2c1,0.4637529458375966
214914,Modify the molecule O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NCc1ccccc1 to increase its QED value.,O=C(CO/N=C/c1cccc([N+](=O)[O-])c1)NCc1ccccc1,0.4817504621284091
93060,Please optimize the molecule O=S(=O)(c1ccc(/N=C/c2ccccc2)cc1)N1CCc2ccccc21 to have a higher QED value.,O=S(=O)(c1ccc(/N=C/c2ccccc2)cc1)N1CCc2ccccc21,0.6536075303990307
128024,Optimize the molecule CCO[C@H](NC(=O)c1ccccc1)c1cccc2ccccc12 to have a lower QED value.,CCO[C@H](NC(=O)c1ccccc1)c1cccc2ccccc12,0.7135150529397756
56445,Modify the molecule Cc1cc(C[C@@H](C(=O)[O-])c2cccc(Cl)c2)n(C)n1 to decrease its QED value.,Cc1cc(C[C@@H](C(=O)[O-])c2cccc(Cl)c2)n(C)n1,0.8500294143393068
138174,Optimize the molecule Cc1ccc([C@H](NC(=O)NCC(F)(F)F)C2CC2)cc1 to have a higher QED value.,Cc1ccc([C@H](NC(=O)NCC(F)(F)F)C2CC2)cc1,0.8756904040316541
25677,Optimize the molecule CCC(=O)N1CCC([NH+]2CCCCC[C@H]2c2cccc(C)c2)CC1 to have a higher QED value.,CCC(=O)N1CCC([NH+]2CCCCC[C@H]2c2cccc(C)c2)CC1,0.9060288086873582
104404,Modify the molecule O[C@@H]1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F to decrease its QED value.,O[C@@H]1CC[C@@H](c2ccccc2)C[C@H]1CC(F)(F)F,0.8530159808398504
29011,Please modify the molecule Cc1nccn1-c1ccc([C@H](C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 to decrease its QED value.,Cc1nccn1-c1ccc([C@H](C)Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1,0.4996847655580167
56351,Please modify the molecule Cc1cccc(C)c1NC(=O)CN1c2ccccc2C[C@H]1C to increase its QED value.,Cc1cccc(C)c1NC(=O)CN1c2ccccc2C[C@H]1C,0.9359981162047781
15224,Please modify the molecule Cn1cccc(NC(=O)c2ccccc2Oc2ccccc2)c1=O to decrease its QED value.,Cn1cccc(NC(=O)c2ccccc2Oc2ccccc2)c1=O,0.800952031347308
90880,Please modify the molecule CNS(=O)(=O)c1cc(NC(=O)[C@@H]2CCCO2)ccc1C to decrease its QED value.,CNS(=O)(=O)c1cc(NC(=O)[C@@H]2CCCO2)ccc1C,0.868950183763758
43389,Please optimize the molecule CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)COc1ccc(C)cc1 to have a lower QED value.,CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)COc1ccc(C)cc1,0.6396324580545781
26735,Modify the molecule C[NH2+]C[C@@H](C)C(=O)N(C)c1cccc(C#N)c1 to increase its QED value.,C[NH2+]C[C@@H](C)C(=O)N(C)c1cccc(C#N)c1,0.8139785888258286
20379,Modify the molecule CC[C@H]([NH2+][C@@H](C)C[C@@H]1CCCCC[NH2+]1)C(C)C to decrease its QED value.,CC[C@H]([NH2+][C@@H](C)C[C@@H]1CCCCC[NH2+]1)C(C)C,0.7032607950218749
98080,Please optimize the molecule C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccnc(C(=O)N(C)C)c2)[C@@H]1C to have a higher QED value.,C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccnc(C(=O)N(C)C)c2)[C@@H]1C,0.8144884006203359
158999,Modify the molecule O=C(C[C@H]1CSCC[NH2+]1)N1CC[NH+](C2CCCC2)CC1 to decrease its QED value.,O=C(C[C@H]1CSCC[NH2+]1)N1CC[NH+](C2CCCC2)CC1,0.6819557486837466
199051,Please optimize the molecule CN1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1 to have a higher QED value.,CN1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0.8543667031376797
133070,Optimize the molecule CC[C@@H](C)N(CC)c1cc(C(=O)[O-])c2ccccc2[nH+]1 to have a lower QED value.,CC[C@@H](C)N(CC)c1cc(C(=O)[O-])c2ccccc2[nH+]1,0.8311420809420111
194095,Modify the molecule CSc1ccccc1C(=O)N1CC(=O)N(c2ccccc2C)C[C@H]1C to increase its QED value.,CSc1ccccc1C(=O)N1CC(=O)N(c2ccccc2C)C[C@H]1C,0.7910394137186609
35968,Please optimize the molecule COc1ccc2cc(CNC(=O)N3CCC[C@H](O)C3)ccc2c1 to have a lower QED value.,COc1ccc2cc(CNC(=O)N3CCC[C@H](O)C3)ccc2c1,0.9149023552867626
63654,Modify the molecule Cc1nn(C(C)(C)C)cc1[C@H](C)NC[C@@H]1CCC[NH+]1CC(C)C to have a lower QED value.,Cc1nn(C(C)(C)C)cc1[C@H](C)NC[C@@H]1CCC[NH+]1CC(C)C,0.8429797225784208
56397,Modify the molecule COc1ccc(Cl)c2sc(N(C[C@@H]3CCCO3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12 to decrease its QED value.,COc1ccc(Cl)c2sc(N(C[C@@H]3CCCO3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12,0.4937255721142492
92826,Modify the molecule C[C@H]1C[C@H](c2ccc(F)cc2)CN1c1cc(-n2cccn2)nc(N)n1 to have a lower QED value.,C[C@H]1C[C@H](c2ccc(F)cc2)CN1c1cc(-n2cccn2)nc(N)n1,0.7948513902845514
167306,Modify the molecule COc1cccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3O)C2=O)c1 to decrease its QED value.,COc1cccc(N2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3O)C2=O)c1,0.33327763108332265
68841,Modify the molecule CCCNC(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21 to decrease its QED value.,CCCNC(=O)CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21,0.824970592715465
86289,Modify the molecule CCN[C@]1(C#N)CC[C@H](N2CCO[C@H](C)C2)C1 to have a higher QED value.,CCN[C@]1(C#N)CC[C@H](N2CCO[C@H](C)C2)C1,0.7991946480980607
25638,Modify the molecule CN(C)c1nc(Nc2ccc(Cl)cc2Cl)nc(N(C)C)n1 to increase its QED value.,CN(C)c1nc(Nc2ccc(Cl)cc2Cl)nc(N(C)C)n1,0.9313921731079092
8226,Modify the molecule O=C1C[C@H](C(=O)NCCC2=CCCCC2)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21 to decrease its QED value.,O=C1C[C@H](C(=O)NCCC2=CCCCC2)Cc2nc(NC(=O)c3c(F)cccc3Cl)sc21,0.579042500998419
125116,Please optimize the molecule CCOc1ccc(NC(=O)C(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1F to have a higher QED value.,CCOc1ccc(NC(=O)C(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1F,0.8237739659464851
210323,Please optimize the molecule Cc1cc(S(=O)(=O)N2CCO[C@@H](c3ccsc3)C2)sc1C to have a lower QED value.,Cc1cc(S(=O)(=O)N2CCO[C@@H](c3ccsc3)C2)sc1C,0.8597310538947991
155095,Optimize the molecule C[C@H](NC(=O)N1CCO[C@@H](c2cccc(F)c2)C1)c1ccccc1 to have a higher QED value.,C[C@H](NC(=O)N1CCO[C@@H](c2cccc(F)c2)C1)c1ccccc1,0.933891358844964
244943,Modify the molecule C[NH+](C)[C@H](CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1cccs1 to have a lower QED value.,C[NH+](C)[C@H](CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1cccs1,0.5860687233500829
91348,Optimize the molecule CCOC(=O)N1CCC(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)Nc3ccc(C)c(F)c3)[C@@H]4C2=O)CC1 to have a lower QED value.,CCOC(=O)N1CCC(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)Nc3ccc(C)c(F)c3)[C@@H]4C2=O)CC1,0.7022212858623276
199368,Please optimize the molecule CCC(CC)C(=O)NC[C@@H](C)Oc1ccc(C)cc1 to have a lower QED value.,CCC(CC)C(=O)NC[C@@H](C)Oc1ccc(C)cc1,0.8192689490067673
63956,Modify the molecule CC(C)(C)C(=O)Nc1ccc(C(=O)[O-])cc1Br to increase its QED value.,CC(C)(C)C(=O)Nc1ccc(C(=O)[O-])cc1Br,0.904960836171294
163155,Modify the molecule CCOc1ccc(C2=CCN(C(=O)c3ccn(C4CCCC4)n3)CC2)cc1 to decrease its QED value.,CCOc1ccc(C2=CCN(C(=O)c3ccn(C4CCCC4)n3)CC2)cc1,0.7924060039478068
3096,Modify the molecule O=C(N=c1[nH]c2ccccc2[nH]1)c1cc(Cl)ccc1[N+](=O)[O-] to increase its QED value.,O=C(N=c1[nH]c2ccccc2[nH]1)c1cc(Cl)ccc1[N+](=O)[O-],0.5606839841201362
146383,Please modify the molecule C[C@@H](C(=O)N[C@@H]1CCSc2ccccc21)n1cncn1 to increase its QED value.,C[C@@H](C(=O)N[C@@H]1CCSc2ccccc21)n1cncn1,0.9402745394231429
161896,Modify the molecule Cc1cc(NC(=O)N[C@@H](C)CCCO)ccc1-n1cnnn1 to decrease its QED value.,Cc1cc(NC(=O)N[C@@H](C)CCCO)ccc1-n1cnnn1,0.7447270205218778
13597,Modify the molecule Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 to have a lower QED value.,Cc1ccccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,0.940771323020969
3949,Modify the molecule Cn1cc(C(=O)N2C[C@@H]3CC[C@H]2C3)c(-c2ccccc2)n1 to decrease its QED value.,Cn1cc(C(=O)N2C[C@@H]3CC[C@H]2C3)c(-c2ccccc2)n1,0.848594615733303
208539,Please modify the molecule Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1F to decrease its QED value.,Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ncnn1[C@H]2c1ccccc1F,0.7323440518339961
152274,Modify the molecule Cc1ccccc1-c1noc(CN2CCc3ccccc32)n1 to increase its QED value.,Cc1ccccc1-c1noc(CN2CCc3ccccc32)n1,0.7390480508301416
151742,Modify the molecule CCn1cc(CN2C[C@@H](c3cccnc3)[C@@]3(COCCC(=O)N3)C2)c2ccc(F)cc21 to decrease its QED value.,CCn1cc(CN2C[C@@H](c3cccnc3)[C@@]3(COCCC(=O)N3)C2)c2ccc(F)cc21,0.7021718933608132
94834,Modify the molecule O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)c(C(F)(F)F)c2)c[nH]1 to have a higher QED value.,O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)c(C(F)(F)F)c2)c[nH]1,0.8508435653545084
42956,Please optimize the molecule N#Cc1ccc(-c2noc(/C=C/c3ccccc3OC(F)(F)F)n2)nc1 to have a lower QED value.,N#Cc1ccc(-c2noc(/C=C/c3ccccc3OC(F)(F)F)n2)nc1,0.6988060821007962
226747,Please modify the molecule Cc1nc(C2CCN(S(=O)(=O)N(C)C)CC2)nc2c1CC(=O)N2CCc1ccccc1 to increase its QED value.,Cc1nc(C2CCN(S(=O)(=O)N(C)C)CC2)nc2c1CC(=O)N2CCc1ccccc1,0.6806643148748368
231878,Please optimize the molecule COc1ccccc1CN(C)C(=O)CNc1cccc(NC(C)=O)c1 to have a lower QED value.,COc1ccccc1CN(C)C(=O)CNc1cccc(NC(C)=O)c1,0.8122792743180411
92097,Optimize the molecule Cc1c(NC(=O)c2ccon2)cccc1C(=O)N1CCc2sccc2C1 to have a higher QED value.,Cc1c(NC(=O)c2ccon2)cccc1C(=O)N1CCc2sccc2C1,0.7687657702308545
164456,Modify the molecule O=C(c1cn[nH]c1)N1CCCC[C@@H]1[C@H]1CCC[C@@H]1O to increase its QED value.,O=C(c1cn[nH]c1)N1CCCC[C@@H]1[C@H]1CCC[C@@H]1O,0.8505513773310158
192983,Please modify the molecule O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc(F)cc1F to decrease its QED value.,O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc(F)cc1F,0.6194847228275797
170438,Modify the molecule C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCc2cccc3cccnc23)C1 to increase its QED value.,C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCc2cccc3cccnc23)C1,0.7713145797648493
39013,Please modify the molecule CN(C)C(=O)CN(C(=O)CCC1CCCC1)c1ccccc1 to decrease its QED value.,CN(C)C(=O)CN(C(=O)CCC1CCCC1)c1ccccc1,0.8100077522726967
227171,Please modify the molecule Cc1cc(Cl)c(N)cc1S(=O)(=O)N1CCC(C)CC1 to decrease its QED value.,Cc1cc(Cl)c(N)cc1S(=O)(=O)N1CCC(C)CC1,0.8542901042394343
52168,Please modify the molecule O=C(c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CC[NH+](C2CCCCC2)CC1 to increase its QED value.,O=C(c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CC[NH+](C2CCCCC2)CC1,0.6588125933063952
197064,Please optimize the molecule CC[C@@]1(C)CCCN(C(=O)N[C@H](CS(C)(=O)=O)c2ccccc2)C1 to have a lower QED value.,CC[C@@]1(C)CCCN(C(=O)N[C@H](CS(C)(=O)=O)c2ccccc2)C1,0.8857267276837191
156808,Please optimize the molecule O=C(/C=C/c1cccc(F)c1)Nc1cccc2cccnc12 to have a lower QED value.,O=C(/C=C/c1cccc(F)c1)Nc1cccc2cccnc12,0.740609532522069
219524,Optimize the molecule CCC(=O)N1CCCN(C(=O)N[C@H]2CCCc3c2cnn3C)CC1 to have a higher QED value.,CCC(=O)N1CCCN(C(=O)N[C@H]2CCCc3c2cnn3C)CC1,0.8904236584947701
193330,Please modify the molecule CCOc1cccc2cc(-c3nnc(NC(=O)Cc4ccc(SC)cc4)o3)oc12 to increase its QED value.,CCOc1cccc2cc(-c3nnc(NC(=O)Cc4ccc(SC)cc4)o3)oc12,0.43911286897859214
239936,Modify the molecule CN(C(=O)CSc1ccc(N)c(Cl)c1)[C@H]1CCS(=O)(=O)C1 to increase its QED value.,CN(C(=O)CSc1ccc(N)c(Cl)c1)[C@H]1CCS(=O)(=O)C1,0.6608018494378114
58853,Optimize the molecule O=C([O-])[C@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1 to have a higher QED value.,O=C([O-])[C@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1,0.8201619145235267
17124,Modify the molecule CCc1nsc(NCCNS(=O)(=O)c2ccc(C)cc2)n1 to have a higher QED value.,CCc1nsc(NCCNS(=O)(=O)c2ccc(C)cc2)n1,0.7580638539553188
240073,Please modify the molecule CC[C@@H](C)CN(C)C(=O)NC(=O)CCC(=O)[O-] to increase its QED value.,CC[C@@H](C)CN(C)C(=O)NC(=O)CCC(=O)[O-],0.695054674218773
81348,Optimize the molecule C[C@H]1C[NH2+]CC[C@H]1NC(=O)CCC(F)(F)F to have a higher QED value.,C[C@H]1C[NH2+]CC[C@H]1NC(=O)CCC(F)(F)F,0.7362322190610191
226959,Modify the molecule C[C@H]1Cc2ccccc2[C@H]1[NH2+]CC1(CO)COC1 to have a lower QED value.,C[C@H]1Cc2ccccc2[C@H]1[NH2+]CC1(CO)COC1,0.8145171766278129
79466,Optimize the molecule O=C(COc1ccccc1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 to have a higher QED value.,O=C(COc1ccccc1)N1CCC(NS(=O)(=O)c2ccccc2)CC1,0.8395123185627472
190491,Modify the molecule COc1ccccc1O[C@@H](C)C(=O)N(Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 to increase its QED value.,COc1ccccc1O[C@@H](C)C(=O)N(Cc1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1,0.6925219160580733
203577,Optimize the molecule Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCCCC1 to have a higher QED value.,Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1S(=O)(=O)N1CCCCC1,0.7189014655845422
72236,Optimize the molecule CC1(C)Nc2ccccc2N(CC(=O)N2CCCCC2)C1=O to have a lower QED value.,CC1(C)Nc2ccccc2N(CC(=O)N2CCCCC2)C1=O,0.9111968052134536
150124,Optimize the molecule CCC[C@@H](C)CN1C(=O)[C@H](CC)NC(=O)c2ccccc21 to have a lower QED value.,CCC[C@@H](C)CN1C(=O)[C@H](CC)NC(=O)c2ccccc21,0.9052288438102011
47075,Modify the molecule O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1 to have a lower QED value.,O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1,0.45421530878564353
116985,Modify the molecule CCN(CC)S(=O)(=O)N1CCc2nc([C@H]3CCCN3C(C)=O)nc(NC)c2C1 to have a lower QED value.,CCN(CC)S(=O)(=O)N1CCc2nc([C@H]3CCCN3C(C)=O)nc(NC)c2C1,0.7552703797449454
240621,Optimize the molecule CCOc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(C)=O to have a lower QED value.,CCOc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(C)=O,0.874336760895811
183337,Modify the molecule COc1ccc2c(ccn2CC(=O)NCCN2CCOCC2)c1 to have a lower QED value.,COc1ccc2c(ccn2CC(=O)NCCN2CCOCC2)c1,0.8667068312870218
210553,Modify the molecule CCc1oc2ccccc2c1/C=N/OCc1cc(C)on1 to have a lower QED value.,CCc1oc2ccccc2c1/C=N/OCc1cc(C)on1,0.5272389397388205
111032,Please optimize the molecule C[NH2+]Cc1cc(OC)ccc1OC[C@@H]1CN(C)CCO1 to have a lower QED value.,C[NH2+]Cc1cc(OC)ccc1OC[C@@H]1CN(C)CCO1,0.8031766119467312
187677,Please optimize the molecule CC(C)(C)C(=O)N1CCC(C(=O)OCCCc2ccccc2)CC1 to have a lower QED value.,CC(C)(C)C(=O)N1CCC(C(=O)OCCCc2ccccc2)CC1,0.6131498996997125
63026,Optimize the molecule Cc1ccc(N2CCCC2=O)c(C(=O)N2CC[C@@](O)(C(F)(F)F)C2)c1 to have a higher QED value.,Cc1ccc(N2CCCC2=O)c(C(=O)N2CC[C@@](O)(C(F)(F)F)C2)c1,0.8843057163564221
211077,Optimize the molecule CCc1nc2ccc(C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)cc2nc1CC to have a lower QED value.,CCc1nc2ccc(C(=O)N(C)[C@@H](C)c3nc4ccccc4s3)cc2nc1CC,0.45879042932139036
102414,Modify the molecule O=C(CCn1cncn1)NCc1ccc2c(c1)CCC2 to increase its QED value.,O=C(CCn1cncn1)NCc1ccc2c(c1)CCC2,0.8947856044625371
205072,Optimize the molecule Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H]1C(=O)[O-] to have a lower QED value.,Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H]1C(=O)[O-],0.8437054097350564
40989,Optimize the molecule O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc[nH]1 to have a lower QED value.,O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc[nH]1,0.7771643754796304
16191,Modify the molecule COc1ccccc1CCC(=O)N1C[C@H]2C[C@@H]1C(=O)N2c1cc(C)ccc1OC to have a higher QED value.,COc1ccccc1CCC(=O)N1C[C@H]2C[C@@H]1C(=O)N2c1cc(C)ccc1OC,0.7559041830507848
121570,Modify the molecule COC(=O)[C@H]1C[C@@H]1C(=O)N[C@@H](c1ccccn1)c1ccccc1OC to have a higher QED value.,COC(=O)[C@H]1C[C@@H]1C(=O)N[C@@H](c1ccccn1)c1ccccc1OC,0.8150710820914625
92694,Modify the molecule Cc1ccc([C@H]2OCCC[C@H]2NC(=O)Cn2cnnn2)cc1 to have a lower QED value.,Cc1ccc([C@H]2OCCC[C@H]2NC(=O)Cn2cnnn2)cc1,0.9114158354488238
234103,Please optimize the molecule O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)N[C@@H]1CCC[C@H]1CO to have a higher QED value.,O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)N[C@@H]1CCC[C@H]1CO,0.750016813045066
40782,Please optimize the molecule COCc1cccc([N-]S(=O)(=O)/C=C/c2ccc(Br)cc2)c1 to have a lower QED value.,COCc1cccc([N-]S(=O)(=O)/C=C/c2ccc(Br)cc2)c1,0.7348495660699482
128969,Please modify the molecule COC(=O)c1cccc(N[C@@H]2CCCC[C@@H]2n2cccn2)n1 to decrease its QED value.,COC(=O)c1cccc(N[C@@H]2CCCC[C@@H]2n2cccn2)n1,0.8791316156211954
113020,Modify the molecule CC1CC[NH+](CCCCNC(=O)C(=O)Nc2cccc3c2CCCC3)CC1 to increase its QED value.,CC1CC[NH+](CCCCNC(=O)C(=O)Nc2cccc3c2CCCC3)CC1,0.5258901534262347
225298,Modify the molecule Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)s1 to have a higher QED value.,Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)s1,0.37636904526845205
127228,Optimize the molecule CC[C@@H](C(=O)Nc1ccc(OCC2CC2)cc1)N1CCCC1=O to have a lower QED value.,CC[C@@H](C(=O)Nc1ccc(OCC2CC2)cc1)N1CCCC1=O,0.8412916839794075
156114,Optimize the molecule COc1cccc(F)c1[C@@H](C)NC(=O)c1cnc([C@@H]2CCCO2)s1 to have a lower QED value.,COc1cccc(F)c1[C@@H](C)NC(=O)c1cnc([C@@H]2CCCO2)s1,0.8944077829178061
53067,Please optimize the molecule Cc1ccc2c(c1)CCN2[C@@H]1CCOC1=O to have a higher QED value.,Cc1ccc2c(c1)CCN2[C@@H]1CCOC1=O,0.6701319911560476
105522,Please optimize the molecule CCc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)s1 to have a higher QED value.,CCc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)s1,0.939651295008852
62849,Please optimize the molecule CC(C)C[NH+]1CCC[C@@H]1CNC(=O)N(C)C[C@@H](C)O to have a lower QED value.,CC(C)C[NH+]1CCC[C@@H]1CNC(=O)N(C)C[C@@H](C)O,0.6223637815674097
5867,Modify the molecule CCc1nc(C)sc1CNC(=O)c1cc(C)c(C)[nH]c1=O to have a higher QED value.,CCc1nc(C)sc1CNC(=O)c1cc(C)c(C)[nH]c1=O,0.9094697797682662
216095,Modify the molecule O=c1n(CCBr)nnn1-c1ccccc1 to increase its QED value.,O=c1n(CCBr)nnn1-c1ccccc1,0.7751768971540769
3053,Modify the molecule CCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1OC[C@@H]1CCCO1 to increase its QED value.,CCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1OC[C@@H]1CCCO1,0.831557494771053
166377,Modify the molecule CCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CC1 to have a lower QED value.,CCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CC1,0.7250531202579379
52605,Modify the molecule Cc1ccc2c(c1)cc(C(=O)N1CC[C@@H](C(=O)NC3CCCC3)C1)n2C to have a lower QED value.,Cc1ccc2c(c1)cc(C(=O)N1CC[C@@H](C(=O)NC3CCCC3)C1)n2C,0.9221533912238168
164912,Please modify the molecule CC[C@@H](CCO)C[NH2+][C@@H]1CCc2cc(N)ccc21 to decrease its QED value.,CC[C@@H](CCO)C[NH2+][C@@H]1CCc2cc(N)ccc21,0.6639968545937035
160943,Modify the molecule COC(=O)[C@@H](NC(=O)[C@H]1SCCc2ccccc21)c1ccc(C)cc1 to decrease its QED value.,COC(=O)[C@@H](NC(=O)[C@H]1SCCc2ccccc21)c1ccc(C)cc1,0.8547362743954523
63091,Optimize the molecule Cc1noc(C)c1CCC(=O)Nc1ccc(Br)cc1 to have a lower QED value.,Cc1noc(C)c1CCC(=O)Nc1ccc(Br)cc1,0.934734863152468
173229,Modify the molecule O=C([O-])c1cc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)ccc1Br to have a lower QED value.,O=C([O-])c1cc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)ccc1Br,0.5286607460286673
239055,Please modify the molecule CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC2CCCC2)c1 to decrease its QED value.,CC(=O)Nc1ccc(Cl)c(NC(=O)NCCCC2CCCC2)c1,0.673573427668099
227977,Please optimize the molecule CC[NH+]1CCC[C@@H](CN[C@@H](C)c2nc3ccc(Cl)cc3n2C)C1 to have a higher QED value.,CC[NH+]1CCC[C@@H](CN[C@@H](C)c2nc3ccc(Cl)cc3n2C)C1,0.8780711691087015
134889,Optimize the molecule COc1ccc(-c2csc(/C(C#N)=C/c3ccco3)n2)cc1 to have a lower QED value.,COc1ccc(-c2csc(/C(C#N)=C/c3ccco3)n2)cc1,0.6668899845114721
158994,Modify the molecule COc1ccc(NC(=O)N2CCOC[C@@H]2C2CC2)cc1Cc1ccccc1 to have a lower QED value.,COc1ccc(NC(=O)N2CCOC[C@@H]2C2CC2)cc1Cc1ccccc1,0.8722968155753399
184461,Please modify the molecule CCN(CC)c1ncc(C[NH+]2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)s1 to increase its QED value.,CCN(CC)c1ncc(C[NH+]2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)s1,0.7819756498127515
245436,Please optimize the molecule CCCCCNC(=O)CN1C(=O)N[C@@](C)(c2ccccn2)C1=O to have a lower QED value.,CCCCCNC(=O)CN1C(=O)N[C@@](C)(c2ccccn2)C1=O,0.5827046293246141
200056,Modify the molecule COc1ccc([C@@H](O)[C@@]2(C[NH3+])CCOC2)cc1F to have a lower QED value.,COc1ccc([C@@H](O)[C@@]2(C[NH3+])CCOC2)cc1F,0.8248935878161217
78636,Optimize the molecule O=C(NNC(=O)c1cc2ccccc2cc1OC(F)F)c1cccnc1 to have a lower QED value.,O=C(NNC(=O)c1cc2ccccc2cc1OC(F)F)c1cccnc1,0.7038414731530228
92870,Please modify the molecule CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccnc1 to decrease its QED value.,CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccnc1,0.9146335566470104
93468,Optimize the molecule CNC(=O)[C@H](C)C[NH+](C)C[C@@H]1CCC[C@H](C)C1 to have a higher QED value.,CNC(=O)[C@H](C)C[NH+](C)C[C@@H]1CCC[C@H](C)C1,0.7301354821623053
201049,Please optimize the molecule O=[N+]([O-])c1ccc(NC[C@@H](O)c2ccccc2Cl)cc1 to have a higher QED value.,O=[N+]([O-])c1ccc(NC[C@@H](O)c2ccccc2Cl)cc1,0.6540454875830716
180426,Optimize the molecule COc1cc(CN[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)ccn1 to have a lower QED value.,COc1cc(CN[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)ccn1,0.8514701569602259
175349,Modify the molecule CCc1ccc(C(=O)Oc2cccc(C(C)=O)c2)o1 to increase its QED value.,CCc1ccc(C(=O)Oc2cccc(C(C)=O)c2)o1,0.47954238415459033
135955,Please optimize the molecule Cc1ccc(CNC(=O)c2csc(-c3cccnc3)n2)cc1 to have a lower QED value.,Cc1ccc(CNC(=O)c2csc(-c3cccnc3)n2)cc1,0.802913795039268
164630,Modify the molecule Cn1cc(C(=O)NC2CCN(c3ccc4cc([N+](=O)[O-])ccc4n3)CC2)cn1 to increase its QED value.,Cn1cc(C(=O)NC2CCN(c3ccc4cc([N+](=O)[O-])ccc4n3)CC2)cn1,0.5497025452891439
101145,Please modify the molecule CCc1cccc(C(=O)Nc2ccccc2NC(=O)N2CCCC2)c1O to decrease its QED value.,CCc1cccc(C(=O)Nc2ccccc2NC(=O)N2CCCC2)c1O,0.7810841082137182
161402,Optimize the molecule Cc1nc2cc(NC(=O)C(=O)NC[C@@H](C(C)C)N3CCOCC3)ccc2o1 to have a higher QED value.,Cc1nc2cc(NC(=O)C(=O)NC[C@@H](C(C)C)N3CCOCC3)ccc2o1,0.7710308871595632
192951,Please optimize the molecule Cc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1F to have a higher QED value.,Cc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccc4nsnc34)CC2)cc1F,0.5792810918721212
15669,Please modify the molecule C[C@H]1C[C@H]1NC(=O)C[C@@H]1CSCC[NH2+]1 to increase its QED value.,C[C@H]1C[C@H]1NC(=O)C[C@@H]1CSCC[NH2+]1,0.671539225627799
127771,Optimize the molecule Clc1ccc(N[C@H]2CCO[C@@]3(CCSC3)C2)nc1 to have a lower QED value.,Clc1ccc(N[C@H]2CCO[C@@]3(CCSC3)C2)nc1,0.9042962991177198
8579,Optimize the molecule C[C@@H](NC(=O)c1cnc(Oc2ccccc2)cn1)C1CCOCC1 to have a lower QED value.,C[C@@H](NC(=O)c1cnc(Oc2ccccc2)cn1)C1CCOCC1,0.9139379088859201
129791,Please modify the molecule COc1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1 to decrease its QED value.,COc1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1,0.7517649729717782
116079,Please modify the molecule Cc1cc(Cl)c([N+](=O)[O-])cc1NC(=O)[C@H](O)c1ccccc1 to decrease its QED value.,Cc1cc(Cl)c([N+](=O)[O-])cc1NC(=O)[C@H](O)c1ccccc1,0.6678513383721023
115609,Modify the molecule O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2c(Br)cccc21)c1cccnc1 to have a lower QED value.,O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2c(Br)cccc21)c1cccnc1,0.5798628772633625
10372,Optimize the molecule COCCCN1CCN(C(=O)c2cccc(F)c2)CC1 to have a higher QED value.,COCCCN1CCN(C(=O)c2cccc(F)c2)CC1,0.7684301271548949
77547,Please optimize the molecule COc1ccc(Cl)cc1N1C[C@H](C(=O)NCc2cccs2)CC1=O to have a lower QED value.,COc1ccc(Cl)cc1N1C[C@H](C(=O)NCc2cccs2)CC1=O,0.8865278698271439
34996,Please optimize the molecule C[C@@]1(Cl)C(=O)C[C@H](c2ccccc2)[C@H]1c1ccccc1 to have a lower QED value.,C[C@@]1(Cl)C(=O)C[C@H](c2ccccc2)[C@H]1c1ccccc1,0.7409291892232879
16919,Modify the molecule Cc1ccc(NC(=O)C(=O)N/N=C/c2cccc3ccccc23)cc1Cl to have a higher QED value.,Cc1ccc(NC(=O)C(=O)N/N=C/c2cccc3ccccc23)cc1Cl,0.4196865918453843
115696,Modify the molecule O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1 to decrease its QED value.,O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1,0.7618569185673738
49937,Modify the molecule O=C(Cn1c(=O)cnc2ccccc21)N(Cc1ccccc1)c1ccccc1 to decrease its QED value.,O=C(Cn1c(=O)cnc2ccccc21)N(Cc1ccccc1)c1ccccc1,0.539769966318409
232827,Please optimize the molecule Cc1ccc(-c2nnc(NC(=O)C(=O)N3C[C@H]4[C@@H](C3)C4(C)C)s2)c(C)c1 to have a lower QED value.,Cc1ccc(-c2nnc(NC(=O)C(=O)N3C[C@H]4[C@@H](C3)C4(C)C)s2)c(C)c1,0.825044094901027
36950,Modify the molecule CN(Cc1ccc(F)cc1)C(=O)c1ccc([C@]2(C)NC(=O)NC2=O)cc1 to have a lower QED value.,CN(Cc1ccc(F)cc1)C(=O)c1ccc([C@]2(C)NC(=O)NC2=O)cc1,0.8251750600232411
29583,Please optimize the molecule C[C@@H](N[C@@H]1CCN(c2ccccc2F)C1=O)c1ccc(-n2ccnc2)cc1 to have a higher QED value.,C[C@@H](N[C@@H]1CCN(c2ccccc2F)C1=O)c1ccc(-n2ccnc2)cc1,0.7542236904552045
116863,Please optimize the molecule CCc1ccc([C@@H](C)NC(=O)[C@@H](C)Nc2ccc3c(c2)CC(=O)N3)cc1 to have a lower QED value.,CCc1ccc([C@@H](C)NC(=O)[C@@H](C)Nc2ccc3c(c2)CC(=O)N3)cc1,0.7467362981160035
175968,Modify the molecule Cc1cc2nnc(S[C@H](C(=O)Nc3ccc(C)c(C)c3)C(C)C)n2c(C)n1 to increase its QED value.,Cc1cc2nnc(S[C@H](C(=O)Nc3ccc(C)c(C)c3)C(C)C)n2c(C)n1,0.6713108978997747
234316,Please optimize the molecule CCOc1ccc(NC(=O)CCCc2nc(C)no2)cc1 to have a lower QED value.,CCOc1ccc(NC(=O)CCCc2nc(C)no2)cc1,0.847651125340762
171106,Modify the molecule C[NH2+][C@H]1CC[C@@H](n2cc[nH+]c2C(C)C)C1 to increase its QED value.,C[NH2+][C@H]1CC[C@@H](n2cc[nH+]c2C(C)C)C1,0.7610739096809968
104603,Please modify the molecule Cc1cc(C)c(NC(=O)[C@H]2CCC[NH+]2C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c(C)c1 to decrease its QED value.,Cc1cc(C)c(NC(=O)[C@H]2CCC[NH+]2C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c(C)c1,0.7516838201874644
163954,Modify the molecule N#Cc1ccc(N2CCC[C@@H](O)C2)nc1 to decrease its QED value.,N#Cc1ccc(N2CCC[C@@H](O)C2)nc1,0.736753797989814
184381,Modify the molecule COc1cccc(/C=C/C(=O)N2CC[C@@H](C(N)=O)c3ccccc32)c1 to have a higher QED value.,COc1cccc(/C=C/C(=O)N2CC[C@@H](C(N)=O)c3ccccc32)c1,0.8726571840083519
210525,Modify the molecule COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)cc1 to have a higher QED value.,COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)cc1,0.5642443749436569
99799,Modify the molecule CCOc1ccc(C)cc1[C@@H](O)c1cscc1C to have a lower QED value.,CCOc1ccc(C)cc1[C@@H](O)c1cscc1C,0.9066622938659766
87673,Optimize the molecule OC1=Nc2c(Br)cc(Br)c3cccc1c23 to have a higher QED value.,OC1=Nc2c(Br)cc(Br)c3cccc1c23,0.7681803911257737
116234,Please optimize the molecule CCC(CC)C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(N)=O)C1 to have a lower QED value.,CCC(CC)C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(N)=O)C1,0.7810877360674007
186329,Modify the molecule Cc1ccc2c(c1)nc(C1CCC(C[NH3+])CC1)n2C(C)C to increase its QED value.,Cc1ccc2c(c1)nc(C1CCC(C[NH3+])CC1)n2C(C)C,0.9226864553092848
243837,Modify the molecule Cc1ccc(NC(=O)[C@@H](C)[n+]2ccc3c(c2)CCCC3)cc1Cl to have a lower QED value.,Cc1ccc(NC(=O)[C@@H](C)[n+]2ccc3c(c2)CCCC3)cc1Cl,0.8477645763880359
17840,Optimize the molecule C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(Br)cc1F to have a higher QED value.,C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(Br)cc1F,0.8957639597879172
206328,Please optimize the molecule O=C(NCCc1nc(-c2ccccn2)cs1)c1nccn2ccnc12 to have a lower QED value.,O=C(NCCc1nc(-c2ccccn2)cs1)c1nccn2ccnc12,0.5964513779850217
60524,Modify the molecule N#CCN1CCN(Cc2csc(-c3ccsc3)n2)CC1 to have a higher QED value.,N#CCN1CCN(Cc2csc(-c3ccsc3)n2)CC1,0.8141544833838432
209334,Modify the molecule Cc1cccc2[nH+]c(CNC(=O)C[C@H](C)NC(=O)C3CCCC3)cn12 to decrease its QED value.,Cc1cccc2[nH+]c(CNC(=O)C[C@H](C)NC(=O)C3CCCC3)cn12,0.8384130653191038
53312,Optimize the molecule O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1ccc(Cl)cc1Cl to have a higher QED value.,O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1ccc(Cl)cc1Cl,0.7980614074362206
229892,Modify the molecule CCCS(=O)(=O)N1CCC[C@H]1C(=O)NC[C@@H](C)c1c(Cl)cccc1Cl to have a lower QED value.,CCCS(=O)(=O)N1CCC[C@H]1C(=O)NC[C@@H](C)c1c(Cl)cccc1Cl,0.7534093032289692
234383,Modify the molecule Cc1ccc(S(=O)(=O)/N=C(\[O-])NN2CCC(C)(C)CC2)cc1 to increase its QED value.,Cc1ccc(S(=O)(=O)/N=C(\[O-])NN2CCC(C)(C)CC2)cc1,0.6628351076866266
49564,Modify the molecule COc1cn(CC(=O)Nc2ccccc2C)c(CSc2nccc(C)n2)cc1=O to have a higher QED value.,COc1cn(CC(=O)Nc2ccccc2C)c(CSc2nccc(C)n2)cc1=O,0.4755370638751381
241884,Please modify the molecule CCCCN1C(=O)/C(=C(/C#N)C(=O)N2CCCCC2)c2ccccc21 to decrease its QED value.,CCCCN1C(=O)/C(=C(/C#N)C(=O)N2CCCCC2)c2ccccc21,0.6261943864302328
170347,Modify the molecule C=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CC[C@@H]2C)CCC32SCCS2)OC1=O to decrease its QED value.,C=C[C@]1(C)C[C@H]([C@@]2(C)C3=C(CC[C@@H]2C)CCC32SCCS2)OC1=O,0.49698727534384185
207229,Please optimize the molecule C[C@H]1CCCC[C@H]1OCCNC(=O)c1ccc(Cl)o1 to have a lower QED value.,C[C@H]1CCCC[C@H]1OCCNC(=O)c1ccc(Cl)o1,0.8449939475980116
36179,Optimize the molecule c1cncc(-c2nc(N3CCCC3)c3c4c(sc3n2)CCCC4)c1 to have a higher QED value.,c1cncc(-c2nc(N3CCCC3)c3c4c(sc3n2)CCCC4)c1,0.7020734934036004
207269,Please modify the molecule Cc1cccc(OCCNC(=O)C[NH+]2CC(n3nc(C)cc3C)C2)c1 to decrease its QED value.,Cc1cccc(OCCNC(=O)C[NH+]2CC(n3nc(C)cc3C)C2)c1,0.7175874354244596
90476,Modify the molecule COc1ccc([C@@H](C)N(C)C(=O)NCCNC(=O)c2ccccc2)cc1 to increase its QED value.,COc1ccc([C@@H](C)N(C)C(=O)NCCNC(=O)c2ccccc2)cc1,0.7504812708096066
247566,Modify the molecule CCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1nc(-c2cccs2)no1 to decrease its QED value.,CCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1nc(-c2cccs2)no1,0.7655897560510097
44834,Please modify the molecule CC(C)C(=O)Nc1cccc(Br)c1 to decrease its QED value.,CC(C)C(=O)Nc1cccc(Br)c1,0.8479046244616347
59853,Please optimize the molecule COC(=O)c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1 to have a lower QED value.,COC(=O)c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1,0.35137042380564837
68487,Please optimize the molecule C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2cc(Cl)nc(N3CCCC3)c2)C1 to have a higher QED value.,C[NH+](C)[C@H]1CC[C@@H](NC(=O)c2cc(Cl)nc(N3CCCC3)c2)C1,0.8098359437097892
25193,Please optimize the molecule CSC[C@H](NC(=O)NCCc1ccncc1)c1ccccc1 to have a lower QED value.,CSC[C@H](NC(=O)NCCc1ccncc1)c1ccccc1,0.825572870352332
231221,Modify the molecule COc1ccc2c(-c3ccccc3)cc(Sc3ccc4nnnn4n3)nc2c1 to have a higher QED value.,COc1ccc2c(-c3ccccc3)cc(Sc3ccc4nnnn4n3)nc2c1,0.46349681885976834
217303,Optimize the molecule COc1cc(CN2CCO[C@H](C)[C@@H]2C)ccc1OC(=O)C1CC1 to have a higher QED value.,COc1cc(CN2CCO[C@H](C)[C@@H]2C)ccc1OC(=O)C1CC1,0.6166290336328399
172034,Please modify the molecule CC(Nc1ccc(C)c(C)c1)=C1C(=O)NC(=S)NC1=O to increase its QED value.,CC(Nc1ccc(C)c(C)c1)=C1C(=O)NC(=S)NC1=O,0.4384752958520248
40197,Please optimize the molecule O=C(NCC1CCN(c2ncccn2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2 to have a lower QED value.,O=C(NCC1CCN(c2ncccn2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2,0.689370313222574
154556,Optimize the molecule C[C@H]1CCC[NH+](Cc2ccccc2CNC(=O)N[C@@H]2C=C[C@H](CO)C2)C1 to have a lower QED value.,C[C@H]1CCC[NH+](Cc2ccccc2CNC(=O)N[C@@H]2C=C[C@H](CO)C2)C1,0.5782606902594422
158660,Please modify the molecule CC(C)CCn1ccc(NC(=O)NNc2ccccc2F)n1 to increase its QED value.,CC(C)CCn1ccc(NC(=O)NNc2ccccc2F)n1,0.717624836072506
233176,Please modify the molecule N#CC(Nc1ccccc1Br)=C1C(=O)c2ccccc2C1=O to increase its QED value.,N#CC(Nc1ccccc1Br)=C1C(=O)c2ccccc2C1=O,0.507584914081066
219801,Optimize the molecule CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([NH2+]Cc1cccnc1N1CCC(C(N)=O)CC1)C2 to have a higher QED value.,CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([NH2+]Cc1cccnc1N1CCC(C(N)=O)CC1)C2,0.8317900190622093
134049,Optimize the molecule Cc1cccc([C@H](O)CN[C@@H](C)c2ccc(N3CCOCC3)cc2Cl)c1 to have a higher QED value.,Cc1cccc([C@H](O)CN[C@@H](C)c2ccc(N3CCOCC3)cc2Cl)c1,0.8052260446703766
113223,Modify the molecule CN(C)C(=O)N1CCC(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)CC1 to increase its QED value.,CN(C)C(=O)N1CCC(C(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)CC1,0.7425069836808018
195489,Modify the molecule CC(C)([C@@H]([NH3+])c1ccc(Cl)cc1F)N1CCOCC1 to have a higher QED value.,CC(C)([C@@H]([NH3+])c1ccc(Cl)cc1F)N1CCOCC1,0.9219408361929722
111279,Modify the molecule O=C(Cn1nnc(-c2ccc(Br)cc2)n1)NC[C@@H]1CCCO1 to increase its QED value.,O=C(Cn1nnc(-c2ccc(Br)cc2)n1)NC[C@@H]1CCCO1,0.8652011055474266
240778,Please modify the molecule CCCC(=O)N1CCC(c2nccnc2Oc2ccccc2OC)CC1 to decrease its QED value.,CCCC(=O)N1CCC(c2nccnc2Oc2ccccc2OC)CC1,0.7888126374153129
50565,Please modify the molecule COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(OC)c(OC)c3)C2=O)cc1 to decrease its QED value.,COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(OC)c(OC)c3)C2=O)cc1,0.5684465586240148
160635,Please modify the molecule CC(C)[C@@H](NC(=O)C[C@@H]1OC(=O)c2ccccc21)c1ccccn1 to decrease its QED value.,CC(C)[C@@H](NC(=O)C[C@@H]1OC(=O)c2ccccc21)c1ccccn1,0.8576873202151197
248013,Please optimize the molecule CCCc1[nH]ncc1C[NH2+]C to have a higher QED value.,CCCc1[nH]ncc1C[NH2+]C,0.6323998976686962
208723,Please optimize the molecule O=C(c1ccco1)N(Cc1cccs1)c1ccccn1 to have a lower QED value.,O=C(c1ccco1)N(Cc1cccs1)c1ccccn1,0.7352935133374741
131749,Modify the molecule Cc1ccc(S(=O)(=O)CCCc2ccccc2)cc1 to have a lower QED value.,Cc1ccc(S(=O)(=O)CCCc2ccccc2)cc1,0.8370941024223952
172464,Optimize the molecule CN(Cc1nccs1)C(=O)C(C)(C)Cc1cccc(Cl)c1 to have a higher QED value.,CN(Cc1nccs1)C(=O)C(C)(C)Cc1cccc(Cl)c1,0.8325219153579804
73237,Modify the molecule C[C@@H](CNC(=O)CS(=O)(=O)C1CCCC1)C[NH+]1CCCC1 to have a lower QED value.,C[C@@H](CNC(=O)CS(=O)(=O)C1CCCC1)C[NH+]1CCCC1,0.6818051555406341
126411,Modify the molecule Cc1ccc([C@H]2C=NN=C2[C@H]2CCCN(C[C@@H]3C=c4ccccc4=[NH+]3)C2)cc1 to decrease its QED value.,Cc1ccc([C@H]2C=NN=C2[C@H]2CCCN(C[C@@H]3C=c4ccccc4=[NH+]3)C2)cc1,0.848596227430271
77097,Optimize the molecule Cc1nc2c(s1)[C@@H](N(C)C(=O)N[C@H](C)CCCO)CCC2 to have a higher QED value.,Cc1nc2c(s1)[C@@H](N(C)C(=O)N[C@H](C)CCCO)CCC2,0.8783108046473602
163492,Optimize the molecule CCn1c(SCC(=O)Nc2cc(C)n[nH]2)nc2ccsc2c1=O to have a higher QED value.,CCn1c(SCC(=O)Nc2cc(C)n[nH]2)nc2ccsc2c1=O,0.544248329510079
69647,Optimize the molecule CCOc1ccc2sc(NC(=O)CSc3nc(C)c(C)[nH]3)nc2c1 to have a higher QED value.,CCOc1ccc2sc(NC(=O)CSc3nc(C)c(C)[nH]3)nc2c1,0.6526737191670655
237488,Modify the molecule COC(=O)c1sc(NC(=O)Cc2cccc(Cl)c2)nc1C to have a lower QED value.,COC(=O)c1sc(NC(=O)Cc2cccc(Cl)c2)nc1C,0.8775342493668872
82634,Optimize the molecule Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 to have a higher QED value.,Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@@H]2c2ccc(O)cc2)cc1,0.6971602146903454
34704,Optimize the molecule C=CC[NH+]1C[C@@H](C(=O)[O-])C2(CC[NH+](C)CC2)C1 to have a lower QED value.,C=CC[NH+]1C[C@@H](C(=O)[O-])C2(CC[NH+](C)CC2)C1,0.5078771830260377
234239,Please optimize the molecule CC1(C)CCC[C@]1([NH3+])CCO to have a higher QED value.,CC1(C)CCC[C@]1([NH3+])CCO,0.6058421106926069
205813,Modify the molecule C[C@@H](CNC(=O)c1cccc(-n2nc([O-])ccc2=O)c1)Oc1ccccc1 to decrease its QED value.,C[C@@H](CNC(=O)c1cccc(-n2nc([O-])ccc2=O)c1)Oc1ccccc1,0.7150482529312252
42654,Please optimize the molecule CN(C(=O)c1cccnc1OCC(F)F)C1CCOCC1 to have a lower QED value.,CN(C(=O)c1cccnc1OCC(F)F)C1CCOCC1,0.834115150378702
95275,Please modify the molecule CCOC(=O)c1csc(CNC(=O)/C=C/c2ccnc(Cl)c2)n1 to increase its QED value.,CCOC(=O)c1csc(CNC(=O)/C=C/c2ccnc(Cl)c2)n1,0.4913507369389005
41727,Optimize the molecule Cn1nc(-c2ccccc2)cc1C(=O)NCC1(c2ccc(F)cc2)CC1 to have a lower QED value.,Cn1nc(-c2ccccc2)cc1C(=O)NCC1(c2ccc(F)cc2)CC1,0.7636080257669915
144958,Modify the molecule CSCC[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2[nH]1 to have a lower QED value.,CSCC[C@H](NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1nc2ccccc2[nH]1,0.44085235950302154
69135,Modify the molecule CC(C)[NH2+][C@@H](CCO)C1CCN(C(=O)OC(C)(C)C)CC1 to have a higher QED value.,CC(C)[NH2+][C@@H](CCO)C1CCN(C(=O)OC(C)(C)C)CC1,0.8055043397040281
36012,Optimize the molecule CCOCc1ccc(NC(=O)Cc2c(C)noc2Cl)cc1 to have a lower QED value.,CCOCc1ccc(NC(=O)Cc2c(C)noc2Cl)cc1,0.8884771287586425
46586,Please modify the molecule COc1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)cc1 to increase its QED value.,COc1ccc(-n2c(C)cn3c4c(=O)n(Cc5ccccc5F)c(=O)n(C)c4nc23)cc1,0.4367853365701873
176918,Please modify the molecule COc1ccc([C@@H](c2c(C)[nH]c3ccccc23)N2CC[NH+](C)CC2)cc1 to decrease its QED value.,COc1ccc([C@@H](c2c(C)[nH]c3ccccc23)N2CC[NH+](C)CC2)cc1,0.7574341476408001
122307,Please modify the molecule Cc1cnc(C(C)(C)NC(=O)c2cnc([C@H]3CCCO3)s2)s1 to increase its QED value.,Cc1cnc(C(C)(C)NC(=O)c2cnc([C@H]3CCCO3)s2)s1,0.928239224575262
150656,Modify the molecule CCN[C@@](C)(C#N)CN(C)C[C@@H]1CCC[NH+]1C to have a higher QED value.,CCN[C@@](C)(C#N)CN(C)C[C@@H]1CCC[NH+]1C,0.6558770605898666
245456,Optimize the molecule CCSc1ccc(NC(=O)NCc2cccc([N+](=O)[O-])c2)cn1 to have a lower QED value.,CCSc1ccc(NC(=O)NCc2cccc([N+](=O)[O-])c2)cn1,0.4797256100191132
171551,Please modify the molecule COc1cccc(CNC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1 to increase its QED value.,COc1cccc(CNC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)c1,0.7469755550108444
179556,Please optimize the molecule CCOc1ccccc1CCNC(=O)N(C)Cc1sccc1C to have a lower QED value.,CCOc1ccccc1CCNC(=O)N(C)Cc1sccc1C,0.8368297431915942
159462,Modify the molecule CCOC(=O)c1sc2ncnc(N(C)Cc3ncnn3C)c2c1C to have a lower QED value.,CCOC(=O)c1sc2ncnc(N(C)Cc3ncnn3C)c2c1C,0.6525630699363476
223495,Optimize the molecule CC(=O)Nc1ccc(NC(=O)CN2C(=O)[C@H](C)N(c3ccc(Cl)cc3)C2=O)cc1 to have a lower QED value.,CC(=O)Nc1ccc(NC(=O)CN2C(=O)[C@H](C)N(c3ccc(Cl)cc3)C2=O)cc1,0.7341713620893746
142716,Optimize the molecule CC[C@H]1CCC[C@@H](Oc2ncncc2N)C1 to have a lower QED value.,CC[C@H]1CCC[C@@H](Oc2ncncc2N)C1,0.8510099051861751
8927,Modify the molecule COC(=O)c1ccc(OCc2ccc(OC)c(OC)c2Br)cc1 to have a higher QED value.,COC(=O)c1ccc(OCc2ccc(OC)c(OC)c2Br)cc1,0.7122825522386683
188390,Modify the molecule Cn1ncnc1C[NH2+]C/C=C/c1ccc(C#N)cc1 to decrease its QED value.,Cn1ncnc1C[NH2+]C/C=C/c1ccc(C#N)cc1,0.7880938939002913
118822,Please modify the molecule CS[C@@H]1CCC[C@H]1NC(=O)Nc1ccc(F)c(C(=O)N(C)C)c1 to decrease its QED value.,CS[C@@H]1CCC[C@H]1NC(=O)Nc1ccc(F)c(C(=O)N(C)C)c1,0.8865264689442988
233362,Please modify the molecule COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(OC)ccc2OC)N1 to decrease its QED value.,COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(OC)ccc2OC)N1,0.6948032499436549
60728,Modify the molecule C[NH2+][C@@H](C1C[C@@H](C)C[C@@H](C)C1)[C@]1(C)CCCO1 to decrease its QED value.,C[NH2+][C@@H](C1C[C@@H](C)C[C@@H](C)C1)[C@]1(C)CCCO1,0.8037957466821117
57991,Optimize the molecule CC(C)[C@H](O)CCNC(=O)Nc1cncc2ccccc12 to have a higher QED value.,CC(C)[C@H](O)CCNC(=O)Nc1cncc2ccccc12,0.791300005160061
917,Please modify the molecule O=C(Nc1ccc2ncccc2c1)C(=O)NC1CCC(O)CC1 to increase its QED value.,O=C(Nc1ccc2ncccc2c1)C(=O)NC1CCC(O)CC1,0.7343569070770259
218388,Modify the molecule CC(C)COC(=O)N1CCC[NH+](Cc2ccn(C)c2)CC1 to have a lower QED value.,CC(C)COC(=O)N1CCC[NH+](Cc2ccn(C)c2)CC1,0.8963038420929614
211694,Optimize the molecule c1cc2c(cc1[C@H]1OCC[C@H]1C[NH2+]C1CC1)CCO2 to have a higher QED value.,c1cc2c(cc1[C@H]1OCC[C@H]1C[NH2+]C1CC1)CCO2,0.8884794923760303
129248,Modify the molecule O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1 to have a higher QED value.,O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1,0.8602602137217186
183993,Please optimize the molecule Cn1cc(C[NH2+]Cc2ccc(N3CCOCC3)cc2)c(C(C)(C)C)n1 to have a higher QED value.,Cn1cc(C[NH2+]Cc2ccc(N3CCOCC3)cc2)c(C(C)(C)C)n1,0.9007521132228099
33437,Optimize the molecule CC[C@@H](C(=O)N1C[C@@H](C)[C@H](C)C1)C(N)=S to have a lower QED value.,CC[C@@H](C(=O)N1C[C@@H](C)[C@H](C)C1)C(N)=S,0.7430145281053852
1140,Please optimize the molecule Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)N1CCO[C@H](C)C1)C2 to have a lower QED value.,Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)N1CCO[C@H](C)C1)C2,0.8152261003906466
110503,Please modify the molecule C[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cccc(Cl)c1 to decrease its QED value.,C[C@@H](NC(=O)c1ccc(CSc2ncn[nH]2)cc1)c1cccc(Cl)c1,0.6346639435695629
233641,Modify the molecule COc1ccc(-c2c(C)n[nH]c2C)c(C(=O)[O-])c1 to increase its QED value.,COc1ccc(-c2c(C)n[nH]c2C)c(C(=O)[O-])c1,0.8767616278572845
59411,Please modify the molecule CCOc1c(F)cccc1C(=O)N[C@](C)(C(=O)OC)C1CC1 to decrease its QED value.,CCOc1c(F)cccc1C(=O)N[C@](C)(C(=O)OC)C1CC1,0.8189778841406747
142046,Modify the molecule C=CCc1ccccc1OC[C@H](O)CN1C(=O)c2cccc3cccc1c23 to increase its QED value.,C=CCc1ccccc1OC[C@H](O)CN1C(=O)c2cccc3cccc1c23,0.6496050168197056
143536,Modify the molecule Cc1cc(NC(=O)CCCC(=O)NC(C)C)c(C(N)=O)cc1F to have a higher QED value.,Cc1cc(NC(=O)CCCC(=O)NC(C)C)c(C(N)=O)cc1F,0.7136085039967721
178124,Modify the molecule COc1ccc(CCNC(=O)/C(C#N)=C2\N=C(NC(=O)c3ccco3)c3ccccc32)cc1 to increase its QED value.,COc1ccc(CCNC(=O)/C(C#N)=C2\N=C(NC(=O)c3ccco3)c3ccccc32)cc1,0.4513336076304808
2364,Optimize the molecule NC(=O)[C@@H]1CCC[C@H]1NC(=O)Nc1cnn(-c2ccccc2F)c1 to have a higher QED value.,NC(=O)[C@@H]1CCC[C@H]1NC(=O)Nc1cnn(-c2ccccc2F)c1,0.7956294034110573
226906,Modify the molecule Cc1ccc(CNC(=O)c2ccc(Cl)cc2Cl)cc1 to have a higher QED value.,Cc1ccc(CNC(=O)c2ccc(Cl)cc2Cl)cc1,0.9013360451409868
200698,Optimize the molecule C[C@@]1(CNc2ncccc2C#N)CCCO1 to have a lower QED value.,C[C@@]1(CNc2ncccc2C#N)CCCO1,0.8401114638393814
174810,Please modify the molecule Cc1cc(NC(=O)COc2cccc(C#N)c2)no1 to decrease its QED value.,Cc1cc(NC(=O)COc2cccc(C#N)c2)no1,0.9027763102921206
136786,Optimize the molecule [N-]=[N+]=NC(=O)c1ccn2ccnc2c1 to have a higher QED value.,[N-]=[N+]=NC(=O)c1ccn2ccnc2c1,0.38692292933007644
181778,Modify the molecule O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)C1CC1 to decrease its QED value.,O=C(Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)C1CC1,0.7498393715965196
78343,Modify the molecule C[C@@H]1CCc2c(F)cccc2[C@H]1NCc1cc(C#N)ccc1F to increase its QED value.,C[C@@H]1CCc2c(F)cccc2[C@H]1NCc1cc(C#N)ccc1F,0.9194372947252966
185359,Please modify the molecule CCC[NH+]1CCC([NH2+]C2c3ccccc3-c3ccccc32)CC1 to increase its QED value.,CCC[NH+]1CCC([NH2+]C2c3ccccc3-c3ccccc32)CC1,0.8590900587912016
115836,Optimize the molecule O=C(N[C@H](C(=O)Nc1cc[nH]n1)c1ccccc1)c1cnc(-c2cccs2)s1 to have a lower QED value.,O=C(N[C@H](C(=O)Nc1cc[nH]n1)c1ccccc1)c1cnc(-c2cccs2)s1,0.4519817154032773
180896,Please optimize the molecule CCc1nc2c(s1)[C@H](N(C)C(=O)c1nc(C)c(C)[nH]c1=O)CCC2 to have a lower QED value.,CCc1nc2c(s1)[C@H](N(C)C(=O)c1nc(C)c(C)[nH]c1=O)CCC2,0.9262064877349613
177565,Please optimize the molecule CCc1noc(CC)c1CNC(=O)c1ccccc1NC(=O)NC(C)C to have a higher QED value.,CCc1noc(CC)c1CNC(=O)c1ccccc1NC(=O)NC(C)C,0.7076546813138357
213689,Modify the molecule O=C(NCCN1CCOCC1)c1cccc(C(F)(F)F)c1F to decrease its QED value.,O=C(NCCN1CCOCC1)c1cccc(C(F)(F)F)c1F,0.8618597005180938
223138,Please optimize the molecule COCCn1ccc2ccc(NC(=O)C3CCCC3)cc21 to have a higher QED value.,COCCn1ccc2ccc(NC(=O)C3CCCC3)cc21,0.914928219622197
198057,Modify the molecule CCc1ccc2c(C[NH+]3CCC[C@H](CNC(C)=O)C3)cc(=O)oc2c1 to decrease its QED value.,CCc1ccc2c(C[NH+]3CCC[C@H](CNC(C)=O)C3)cc(=O)oc2c1,0.8042870864670855
51417,Please modify the molecule COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(C#N)cc2)c1 to decrease its QED value.,COc1ccc(OC)c(-n2cnc3c2N=C(O)C[C@@H]3c2ccc(C#N)cc2)c1,0.7478932364332325
30161,Please optimize the molecule O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1)c1nc2c(F)cccc2s1 to have a lower QED value.,O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1)c1nc2c(F)cccc2s1,0.4664565181181209
216968,Please modify the molecule COc1ccc(C(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1Br to increase its QED value.,COc1ccc(C(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1Br,0.43922580137109174
122473,Modify the molecule CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCC2(CC1)C[NH+](C)CCN2C to decrease its QED value.,CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCC2(CC1)C[NH+](C)CCN2C,0.5851440454166238
17217,Modify the molecule NC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCSc3c(F)cccc32)C1 to increase its QED value.,NC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCSc3c(F)cccc32)C1,0.8691411472562651
160507,Please optimize the molecule O=C(CCc1ccccc1O)N/N=C/c1cc(Br)cc(Br)c1O to have a lower QED value.,O=C(CCc1ccccc1O)N/N=C/c1cc(Br)cc(Br)c1O,0.4882302113634527
3675,Please modify the molecule CC[C@@H](C)N(C)C(=O)NCc1cc(OC)c(OC)cc1Br to increase its QED value.,CC[C@@H](C)N(C)C(=O)NCc1cc(OC)c(OC)cc1Br,0.8470241672741974
7294,Please optimize the molecule O=C(Nc1cccc(Cl)c1)Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2 to have a higher QED value.,O=C(Nc1cccc(Cl)c1)Nc1cc2c(cc1C(=O)c1ccccc1F)OCCO2,0.5671885582771128
92369,Please optimize the molecule C[C@H](C(=O)c1ccc2c(c1)CCC2)c1ccncc1 to have a lower QED value.,C[C@H](C(=O)c1ccc2c(c1)CCC2)c1ccncc1,0.7806854504180203
135661,Modify the molecule NC(=O)C1CCN(C(=O)COC(=O)c2cc3c(s2)CCCCCC3)CC1 to increase its QED value.,NC(=O)C1CCN(C(=O)COC(=O)c2cc3c(s2)CCCCCC3)CC1,0.8141652684159691
134518,Please optimize the molecule CC[C@H]([NH2+][C@H]1CCc2[nH]ncc2C1)c1ccc(OC)cc1 to have a lower QED value.,CC[C@H]([NH2+][C@H]1CCc2[nH]ncc2C1)c1ccc(OC)cc1,0.8829504653666884
184521,Optimize the molecule COC(=O)c1ccoc1CN1CCN(C(=O)N(C)C)CC1 to have a higher QED value.,COC(=O)c1ccoc1CN1CCN(C(=O)N(C)C)CC1,0.7740105926399331
142557,Optimize the molecule CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C([O-])C(=O)N2C)cc1OC to have a higher QED value.,CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C([O-])C(=O)N2C)cc1OC,0.6704116722304442
164842,Please optimize the molecule COc1ccccc1[C@H]1CN2C(=O)CN(CCCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 to have a higher QED value.,COc1ccccc1[C@H]1CN2C(=O)CN(CCCO)C(=O)[C@]2(C)c2[nH]c3ccccc3c21,0.6477429752424396
242370,Modify the molecule O=C(NN[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)c1cncc(Br)c1 to have a higher QED value.,O=C(NN[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O)c1cncc(Br)c1,0.5436271034303889
157006,Optimize the molecule Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c(C)c1 to have a lower QED value.,Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)c(C)c1,0.5231637166319231
22759,Optimize the molecule C=C(C)C[NH+](CC)CC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C to have a higher QED value.,C=C(C)C[NH+](CC)CC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C,0.637026924530492
183454,Optimize the molecule OC[C@@H]([NH2+]Cc1ccn(Cc2ccccc2)c1)c1ccc(Cl)cc1 to have a lower QED value.,OC[C@@H]([NH2+]Cc1ccn(Cc2ccccc2)c1)c1ccc(Cl)cc1,0.6812793821686443
51940,Optimize the molecule CCN(Cc1ccncc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 to have a lower QED value.,CCN(Cc1ccncc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2,0.6674532836148448
47196,Modify the molecule Cc1ccc(C(=O)Nc2cc(Cl)c3nc(NN)sc3c2Cl)cc1 to have a lower QED value.,Cc1ccc(C(=O)Nc2cc(Cl)c3nc(NN)sc3c2Cl)cc1,0.47202592666287496
37549,Please optimize the molecule C[C@H]1CC(C(=O)Nc2cccc(CO)c2)C[C@H](C)O1 to have a higher QED value.,C[C@H]1CC(C(=O)Nc2cccc(CO)c2)C[C@H](C)O1,0.8795523720754246
70972,Modify the molecule O=C(Nc1ccc2c(c1)OCO2)c1cccc(OCC(F)F)n1 to increase its QED value.,O=C(Nc1ccc2c(c1)OCO2)c1cccc(OCC(F)F)n1,0.9163931178617661
48351,Please optimize the molecule Cc1cc([N+](=O)[O-])cnc1Nc1cccc(C[S@](C)=O)c1 to have a higher QED value.,Cc1cc([N+](=O)[O-])cnc1Nc1cccc(C[S@](C)=O)c1,0.6778213709370976
221544,Modify the molecule Cc1ccccc1-n1nnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1 to have a higher QED value.,Cc1ccccc1-n1nnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1,0.6357049317228798
48031,Please modify the molecule CCCOc1ccc(NCC(=O)Nc2ccc(F)cc2)cc1 to increase its QED value.,CCCOc1ccc(NCC(=O)Nc2ccc(F)cc2)cc1,0.8202906171246147
76441,Optimize the molecule C[NH2+][C@@H]1CCC[C@H]1CC[NH+](C)C[C@@H]1CCCOC1 to have a higher QED value.,C[NH2+][C@@H]1CCC[C@H]1CC[NH+](C)C[C@@H]1CCCOC1,0.6702985238553653
222451,Please modify the molecule OCC1(C[NH2+][C@H]2CCOc3c(Cl)cccc32)COC1 to decrease its QED value.,OCC1(C[NH2+][C@H]2CCOc3c(Cl)cccc32)COC1,0.857299781866217
40081,Modify the molecule COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(C)=O)CC2 to have a lower QED value.,COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(C)=O)CC2,0.8720130475720691
172368,Please modify the molecule CC(C)/N=C1/O[C@](c2ccccc2)(C(C)(C)C)NC(=O)N1C(C)C to decrease its QED value.,CC(C)/N=C1/O[C@](c2ccccc2)(C(C)(C)C)NC(=O)N1C(C)C,0.9063421371335777
195321,Modify the molecule COc1ccc(Cl)c(NC(=O)C(=O)N(C)Cc2ccc(Cl)cc2)c1 to decrease its QED value.,COc1ccc(Cl)c(NC(=O)C(=O)N(C)Cc2ccc(Cl)cc2)c1,0.840511058454557
49814,Modify the molecule Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)n2)o1 to increase its QED value.,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)n2)o1,0.7736219449957885
13520,Modify the molecule O=[N+]([O-])c1ccc(CS(=O)(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1 to have a higher QED value.,O=[N+]([O-])c1ccc(CS(=O)(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1,0.6403532618564395
86706,Please modify the molecule CC(C)c1ccc(NC(=O)C(=O)NCC2(CO)CC2)cc1 to increase its QED value.,CC(C)c1ccc(NC(=O)C(=O)NCC2(CO)CC2)cc1,0.7213169431812483
216359,Modify the molecule Cc1sc(NC(=O)/C=C/c2ccccc2Cl)c(C(=O)OC(C)C)c1C to have a higher QED value.,Cc1sc(NC(=O)/C=C/c2ccccc2Cl)c(C(=O)OC(C)C)c1C,0.5725384755989338
104940,Modify the molecule COc1ccnc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)c1 to increase its QED value.,COc1ccnc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)c1,0.8853648693426585
12618,Please optimize the molecule CN1C(=O)N[C@H]2c3ccccc3O[C@]1(C)[C@@H]2C(=O)Nc1ccccc1 to have a higher QED value.,CN1C(=O)N[C@H]2c3ccccc3O[C@]1(C)[C@@H]2C(=O)Nc1ccccc1,0.8851073255380946
170641,Please modify the molecule CC(C)(F)C(=O)NCCc1nnc2n1CCC2 to increase its QED value.,CC(C)(F)C(=O)NCCc1nnc2n1CCC2,0.8394357016919577
145992,Modify the molecule C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cnccn1 to decrease its QED value.,C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cnccn1,0.4869395974316144
202437,Modify the molecule CC[C@@H](C)N(C)C(=O)N[C@H](C)c1ccc(OCC(F)(F)F)cc1 to have a lower QED value.,CC[C@@H](C)N(C)C(=O)N[C@H](C)c1ccc(OCC(F)(F)F)cc1,0.8509302539029984
194704,Optimize the molecule COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(C)c2)c1 to have a lower QED value.,COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(C)c2)c1,0.8797672901291343
134011,Modify the molecule CSc1ccc(Cl)c(C(=O)N[C@@H](CO)C(=O)[O-])c1 to increase its QED value.,CSc1ccc(Cl)c(C(=O)N[C@@H](CO)C(=O)[O-])c1,0.7388511028213
65340,Modify the molecule CCOc1ccc(CCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 to increase its QED value.,CCOc1ccc(CCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1,0.7452815560990087
234897,Optimize the molecule Cc1cc(NC(=O)C[NH+](C)[C@@H](C)Cc2cccs2)n(C)n1 to have a lower QED value.,Cc1cc(NC(=O)C[NH+](C)[C@@H](C)Cc2cccs2)n(C)n1,0.8320825919391799
18783,Modify the molecule CS(=O)(=O)N1CCCN(C(=O)NCCc2c(F)cccc2F)CC1 to have a lower QED value.,CS(=O)(=O)N1CCCN(C(=O)NCCc2c(F)cccc2F)CC1,0.8756942599154088
182303,Please modify the molecule Cc1ccc(NC(=O)COC(=O)C2CCCCC2)cc1 to decrease its QED value.,Cc1ccc(NC(=O)COC(=O)C2CCCCC2)cc1,0.8591691440058931
117861,Please optimize the molecule Cc1cccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)c1 to have a higher QED value.,Cc1cccc(CNC(=O)CSc2nnc(-c3ccc(F)cc3)o2)c1,0.6829605372570449
73826,Please modify the molecule COc1cc(F)cc([N-]S(=O)(=O)CCC2CC2)c1 to decrease its QED value.,COc1cc(F)cc([N-]S(=O)(=O)CCC2CC2)c1,0.7995634975656409
147937,Modify the molecule Cc1cccc([C@H](C)CNC(=O)c2c(F)cccc2F)c1 to have a lower QED value.,Cc1cccc([C@H](C)CNC(=O)c2c(F)cccc2F)c1,0.9108653540833107
107202,Please modify the molecule CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccoc1 to increase its QED value.,CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccoc1,0.8535016292615433
229971,Optimize the molecule Cc1ccc([C@@H]2CN3C(=O)CN(Cc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 to have a higher QED value.,Cc1ccc([C@@H]2CN3C(=O)CN(Cc4ccc(F)cc4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1,0.46851906388999304
150683,Modify the molecule C[C@H]1CC[C@@H](C)[NH+](CC[NH+]2CCCCC2)C1 to have a higher QED value.,C[C@H]1CC[C@@H](C)[NH+](CC[NH+]2CCCCC2)C1,0.6571672262125546
80486,Modify the molecule Cc1cc(F)ccc1CCNC(=O)C(=O)Nc1ccccc1 to decrease its QED value.,Cc1cc(F)ccc1CCNC(=O)C(=O)Nc1ccccc1,0.8520734142615781
6409,Please optimize the molecule Cc1cc(NC(=O)C(=O)c2ccc(C(C)(C)C)cc2)n(C)n1 to have a higher QED value.,Cc1cc(NC(=O)C(=O)c2ccc(C(C)(C)C)cc2)n(C)n1,0.69989889203855
213246,Modify the molecule Cc1nc2scc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4F)c3)n2c(=O)c1C to have a lower QED value.,Cc1nc2scc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4F)c3)n2c(=O)c1C,0.510423298844555
12403,Please optimize the molecule NC(=O)c1ccc(NCc2cnn(-c3ccc(Cl)cc3)c2)nn1 to have a lower QED value.,NC(=O)c1ccc(NCc2cnn(-c3ccc(Cl)cc3)c2)nn1,0.7462619362305584
88327,Please modify the molecule CO[C@@H](C)C(=O)Nc1cccc(NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c1 to increase its QED value.,CO[C@@H](C)C(=O)Nc1cccc(NC(=O)N[C@@H]2CC[C@H]([NH+](C)C)C2)c1,0.6142906756580937
159000,Modify the molecule Cc1nnc(S[C@H](C(=O)Nc2cccc3ccccc23)C(C)C)n1N to have a lower QED value.,Cc1nnc(S[C@H](C(=O)Nc2cccc3ccccc23)C(C)C)n1N,0.5420747769702244
77750,Modify the molecule C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)CCOc1ccccc1Cl to decrease its QED value.,C[C@@H](c1cccc(S(N)(=O)=O)c1)N(C)C(=O)CCOc1ccccc1Cl,0.7785108498618181
154437,Optimize the molecule CC(C)c1nn(C)cc1C[NH+]1CC[C@@H]1c1ccc(Cl)cc1 to have a higher QED value.,CC(C)c1nn(C)cc1C[NH+]1CC[C@@H]1c1ccc(Cl)cc1,0.921710591520494
109865,Modify the molecule CCc1ccc(N2C(=O)C[C@@H](SC[C@@H](NC(C)=O)C(=O)[O-])C2=O)cc1 to increase its QED value.,CCc1ccc(N2C(=O)C[C@@H](SC[C@@H](NC(C)=O)C(=O)[O-])C2=O)cc1,0.6764644246636549
86707,Please modify the molecule O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1 to decrease its QED value.,O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1,0.5087125041988471
99459,Please optimize the molecule C[C@H](CO)CSc1nc(Cl)ncc1F to have a lower QED value.,C[C@H](CO)CSc1nc(Cl)ncc1F,0.4934766195807866
192540,Modify the molecule Cc1cccc(OC[C@@H](O)CNC(=O)Cc2ccc(F)cc2F)c1 to increase its QED value.,Cc1cccc(OC[C@@H](O)CNC(=O)Cc2ccc(F)cc2F)c1,0.8166851049028696
2601,Please modify the molecule CC(C)CN1CCO[C@H](CNC(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)C1 to decrease its QED value.,CC(C)CN1CCO[C@H](CNC(=O)N2CCN(C(=O)[C@H]3C[C@H]3C)CC2)C1,0.7835900824599675
90663,Please modify the molecule CC(=O)c1ccc(NC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCCC3)cc1C to decrease its QED value.,CC(=O)c1ccc(NC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCCC3)cc1C,0.8237796245231032
100601,Please modify the molecule Cc1cscc1Cn1c(N)[nH+]c2cc(Br)cnc21 to decrease its QED value.,Cc1cscc1Cn1c(N)[nH+]c2cc(Br)cnc21,0.7876648245114508
186175,Please modify the molecule COc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2C)cc1OC to decrease its QED value.,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2C)cc1OC,0.5863147529412838
128585,Please modify the molecule Cc1sc2[nH]c(-c3ccccc3)nc(=S)c2c1C to decrease its QED value.,Cc1sc2[nH]c(-c3ccccc3)nc(=S)c2c1C,0.6538112197348547
17684,Please optimize the molecule CS(=O)(=O)[C@H]1CCC[C@H](N2CCC(C#N)CC2)C1 to have a higher QED value.,CS(=O)(=O)[C@H]1CCC[C@H](N2CCC(C#N)CC2)C1,0.7640387282557647
79686,Modify the molecule Cc1n[nH]c(CN(C)C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)n1 to decrease its QED value.,Cc1n[nH]c(CN(C)C(=O)N[C@](C)(C(=O)[O-])C(F)(F)F)n1,0.7651011134950529
233690,Optimize the molecule CC(C)C1=C[C@@H](C(=O)N/N=C/c2c(Cl)cccc2Cl)N=N1 to have a lower QED value.,CC(C)C1=C[C@@H](C(=O)N/N=C/c2c(Cl)cccc2Cl)N=N1,0.6635937107914346
245792,Please optimize the molecule COC(=O)[C@@H]1CCC[C@@H]1NC(=O)Nc1ccc2oc(C3CC3)nc2c1 to have a higher QED value.,COC(=O)[C@@H]1CCC[C@@H]1NC(=O)Nc1ccc2oc(C3CC3)nc2c1,0.8318026608602122
216669,Modify the molecule N#Cc1ccc(C[NH+]2CCCC[C@H]2Cn2cncn2)c(F)c1 to decrease its QED value.,N#Cc1ccc(C[NH+]2CCCC[C@H]2Cn2cncn2)c(F)c1,0.9135145570605864
16717,Please optimize the molecule Cc1ccc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 to have a lower QED value.,Cc1ccc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1,0.6555304193736031
112325,Modify the molecule CCOC(=O)c1ccc2c(c1)CCCN2C(=O)CC1CCC(OC)CC1 to have a higher QED value.,CCOC(=O)c1ccc2c(c1)CCCN2C(=O)CC1CCC(OC)CC1,0.7517283744994399
171010,Please optimize the molecule CCC1(C(=O)NCCc2ccc(C(=O)[O-])cc2)CCCC1 to have a higher QED value.,CCC1(C(=O)NCCc2ccc(C(=O)[O-])cc2)CCCC1,0.8655457819282174
162988,Please optimize the molecule CN(C1CCCC1)[C@H](C[NH3+])c1ccc(F)c(Br)c1 to have a lower QED value.,CN(C1CCCC1)[C@H](C[NH3+])c1ccc(F)c(Br)c1,0.9096752113823637
200446,Modify the molecule Cc1[nH]c2c(F)cccc2c1CC(=O)NC[C@H]1OCCc2ccccc21 to increase its QED value.,Cc1[nH]c2c(F)cccc2c1CC(=O)NC[C@H]1OCCc2ccccc21,0.7539254828849278
35447,Please optimize the molecule C[C@H]1CCCN(C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)C1 to have a lower QED value.,C[C@H]1CCCN(C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)C1,0.7374571686574508
221879,Please modify the molecule O=C(N1CCC[C@H](O)C1)C1(c2ccc(F)cc2F)CCCC1 to increase its QED value.,O=C(N1CCC[C@H](O)C1)C1(c2ccc(F)cc2F)CCCC1,0.9123879898411565
161585,Modify the molecule CCN(Cc1cc(=O)c(O)co1)Cc1ccc(Cl)s1 to increase its QED value.,CCN(Cc1cc(=O)c(O)co1)Cc1ccc(Cl)s1,0.9216142966844614
26855,Modify the molecule NC(=S)c1c(F)cccc1N[C@@H]1CCCc2ccccc21 to have a lower QED value.,NC(=S)c1c(F)cccc1N[C@@H]1CCCc2ccccc21,0.8429776924518243
101382,Please optimize the molecule COc1cccc(CNC(=O)c2cccc(OCc3cccs3)c2)c1O to have a lower QED value.,COc1cccc(CNC(=O)c2cccc(OCc3cccs3)c2)c1O,0.6612012238606949
183367,Optimize the molecule COC[C@H](O)C[NH+]1CCC(NCc2ccc(C)cn2)CC1 to have a higher QED value.,COC[C@H](O)C[NH+]1CCC(NCc2ccc(C)cn2)CC1,0.6365551262763517
14482,Please optimize the molecule O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)NC[C@H](O)c1ccc(Cl)cc1 to have a higher QED value.,O=C(NC[C@H]1CN2CCCC[C@@H]2CO1)NC[C@H](O)c1ccc(Cl)cc1,0.7430733544849316
156544,Please optimize the molecule Fc1ccc(Cc2noc(-c3ccc(NCc4ccon4)nc3)n2)cc1 to have a lower QED value.,Fc1ccc(Cc2noc(-c3ccc(NCc4ccon4)nc3)n2)cc1,0.5687246548144487
22001,Please modify the molecule CN(C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 to decrease its QED value.,CN(C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1,0.7480031277736982
134183,Please optimize the molecule CCc1ccc([C@H](O)c2cc(C(F)(F)F)ccc2F)cc1 to have a lower QED value.,CCc1ccc([C@H](O)c2cc(C(F)(F)F)ccc2F)cc1,0.8278453420057681
243404,Optimize the molecule c1ccc2c(-c3nnc([C@@H]4CCC[NH+]4Cc4ccnc5ccccc45)o3)nccc2c1 to have a higher QED value.,c1ccc2c(-c3nnc([C@@H]4CCC[NH+]4Cc4ccnc5ccccc45)o3)nccc2c1,0.49047547856620743
199140,Optimize the molecule CC[C@H](C)[C@H](C)NC(=O)Cc1ccc(NC(=O)C2CC2)cc1 to have a lower QED value.,CC[C@H](C)[C@H](C)NC(=O)Cc1ccc(NC(=O)C2CC2)cc1,0.8127310214317999
11718,Optimize the molecule Cc1cc(NC(=O)CSc2nc3ccccc3n2Cc2ccccc2F)no1 to have a lower QED value.,Cc1cc(NC(=O)CSc2nc3ccccc3n2Cc2ccccc2F)no1,0.4933932502623096
230949,Optimize the molecule COC(=O)c1sccc1S(=O)(=O)N[C@H](C)c1cnn(-c2ccc(F)cc2)c1C to have a higher QED value.,COC(=O)c1sccc1S(=O)(=O)N[C@H](C)c1cnn(-c2ccc(F)cc2)c1C,0.615103650200558
32874,Optimize the molecule CCCN(C(=O)NC1CCCC1)C1(C[NH3+])CCCC1 to have a higher QED value.,CCCN(C(=O)NC1CCCC1)C1(C[NH3+])CCCC1,0.7858795854690603
237890,Modify the molecule Cn1cc(C/C([O-])=N/S(=O)(=O)C2CCCC2)c2ccccc21 to increase its QED value.,Cn1cc(C/C([O-])=N/S(=O)(=O)C2CCCC2)c2ccccc21,0.6363146586647276
123017,Optimize the molecule CC[NH2+][C@@H](Cc1ccnc(N)c1)C1(N(C)C)CCCC1 to have a lower QED value.,CC[NH2+][C@@H](Cc1ccnc(N)c1)C1(N(C)C)CCCC1,0.8164270419071562
156450,Please optimize the molecule Cc1nn(C)c(Cl)c1C[S@@](=O)CC(=O)NC1CCCC1 to have a higher QED value.,Cc1nn(C)c(Cl)c1C[S@@](=O)CC(=O)NC1CCCC1,0.8985351332643816
100892,Modify the molecule CC(C)Oc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1 to have a higher QED value.,CC(C)Oc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1,0.45294096651027743
217158,Please modify the molecule COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(C#N)cc1 to increase its QED value.,COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(C#N)cc1,0.7376396068166272
53029,Please optimize the molecule CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC to have a higher QED value.,CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC,0.7337359825953923
78369,Please modify the molecule Cc1cc(F)ccc1S(=O)(=O)NCC(=O)N1CCC2(CCCO2)CC1 to increase its QED value.,Cc1cc(F)ccc1S(=O)(=O)NCC(=O)N1CCC2(CCCO2)CC1,0.873233780205782
110786,Please optimize the molecule O=C1OCCN1CCNc1ccc(-c2nc(Cc3ccc(F)cc3)no2)cn1 to have a higher QED value.,O=C1OCCN1CCNc1ccc(-c2nc(Cc3ccc(F)cc3)no2)cn1,0.6703881710188337
73076,Please optimize the molecule CCC[NH2+][C@H](C)c1cccc(N2CC(CC)C2)c1 to have a lower QED value.,CCC[NH2+][C@H](C)c1cccc(N2CC(CC)C2)c1,0.8187709374556111
121591,Modify the molecule O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCC(Cc2ccccc2)CC1 to have a higher QED value.,O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCC(Cc2ccccc2)CC1,0.795515377402447
187360,Please modify the molecule C[C@H]1SCCC[C@@]1(C(=O)[O-])[NH+]1CCCC1 to decrease its QED value.,C[C@H]1SCCC[C@@]1(C(=O)[O-])[NH+]1CCCC1,0.6652170106657739
244833,Modify the molecule CCCNC/C(Cl)=C/Cl to decrease its QED value.,CCCNC/C(Cl)=C/Cl,0.6347661294154887
82109,Please modify the molecule CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(C)=O)c1 to decrease its QED value.,CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(C)=O)c1,0.8683231297529364
366,Optimize the molecule COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1 to have a lower QED value.,COC(=O)[C@]1(NC2CC2)CC[C@H](Sc2ncc(C)cn2)C1,0.6636750002326028
120678,Modify the molecule O=C(NC[C@@H](O)C[NH+]1CCc2ccccc2C1)Nc1cccc(C(=O)N2CCc3ccccc32)c1 to have a higher QED value.,O=C(NC[C@@H](O)C[NH+]1CCc2ccccc2C1)Nc1cccc(C(=O)N2CCc3ccccc32)c1,0.44379297983546484
105100,Please optimize the molecule C[C@H](CO)[C@@H](C)NC(=O)NCc1cccc(CN2CCOCC2)c1 to have a higher QED value.,C[C@H](CO)[C@@H](C)NC(=O)NCc1cccc(CN2CCOCC2)c1,0.7028757869564181
97443,Please modify the molecule O=C(NCCO)c1ccccc1O to increase its QED value.,O=C(NCCO)c1ccccc1O,0.6197007782329318
92064,Modify the molecule COc1cccc(N2C[C@H](C(=O)Nc3cccc(-c4c[nH+]c5n4CCC5)c3)CC2=O)c1 to have a higher QED value.,COc1cccc(N2C[C@H](C(=O)Nc3cccc(-c4c[nH+]c5n4CCC5)c3)CC2=O)c1,0.6934419362676446
205942,Please optimize the molecule C[C@H](c1cn(-c2ccccc2)nn1)N(C)Cc1nnc2ccccn12 to have a lower QED value.,C[C@H](c1cn(-c2ccccc2)nn1)N(C)Cc1nnc2ccccn12,0.5613747500862524
87322,Please optimize the molecule CN(CCS(C)(=O)=O)C(=O)c1cnn(-c2ccc(Cl)cc2)c1 to have a higher QED value.,CN(CCS(C)(=O)=O)C(=O)c1cnn(-c2ccc(Cl)cc2)c1,0.8284647638396136
12638,Please optimize the molecule Cc1nc(-c2ccc(NCc3cc(C#N)cs3)cc2)cs1 to have a lower QED value.,Cc1nc(-c2ccc(NCc3cc(C#N)cs3)cc2)cs1,0.7617990915563002
215583,Modify the molecule CNC(=O)CCCn1cc(C(=O)[O-])cc1Br to have a higher QED value.,CNC(=O)CCCn1cc(C(=O)[O-])cc1Br,0.8372073032554928
216774,Modify the molecule Cc1ccc(CC(=O)N[C@@H]2C=C[C@H](CO)C2)cc1O to increase its QED value.,Cc1ccc(CC(=O)N[C@@H]2C=C[C@H](CO)C2)cc1O,0.7154341738862893
207925,Please optimize the molecule CCOC(=O)CN(C(=O)[C@@H]1CCO[C@@H]1C)C1CCCC1 to have a lower QED value.,CCOC(=O)CN(C(=O)[C@@H]1CCO[C@@H]1C)C1CCCC1,0.7212771835991569
13826,Modify the molecule Cc1ncsc1CCOc1cncc(C[NH2+]C2CC2)n1 to decrease its QED value.,Cc1ncsc1CCOc1cncc(C[NH2+]C2CC2)n1,0.8291456853219273
84066,Modify the molecule COc1ccc(NC(=O)N[C@H]2C[C@@H]2C)cc1OC(F)F to decrease its QED value.,COc1ccc(NC(=O)N[C@H]2C[C@@H]2C)cc1OC(F)F,0.8746861598167729
99291,Optimize the molecule CCC(CC)[C@@H](C#N)S(C)(=O)=O to have a lower QED value.,CCC(CC)[C@@H](C#N)S(C)(=O)=O,0.6705674512029669
143708,Modify the molecule [NH3+]C[C@H](O)c1c[nH]c2cc(Cl)ccc12 to decrease its QED value.,[NH3+]C[C@H](O)c1c[nH]c2cc(Cl)ccc12,0.6845029040529164
168276,Please optimize the molecule Cc1ccc(C[NH+](CC(=O)NC[C@@H]2CCS(=O)(=O)C2)C(C)C)o1 to have a lower QED value.,Cc1ccc(C[NH+](CC(=O)NC[C@@H]2CCS(=O)(=O)C2)C(C)C)o1,0.7263468829552574
125582,Optimize the molecule Cc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-] to have a higher QED value.,Cc1ccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)cc1[N+](=O)[O-],0.2947222891245012
231542,Optimize the molecule CC(C)(C)C[C@@H]1CCCN1C(=O)Nc1ccc(N2CCOCC2)c(F)c1 to have a lower QED value.,CC(C)(C)C[C@@H]1CCCN1C(=O)Nc1ccc(N2CCOCC2)c(F)c1,0.8794974794886553
242378,Optimize the molecule O=Cc1cccc(OCC(=O)N2CCCc3ccccc32)c1 to have a lower QED value.,O=Cc1cccc(OCC(=O)N2CCCc3ccccc32)c1,0.8148466903058739
114533,Please optimize the molecule COc1cccc(CN2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)c1OC to have a lower QED value.,COc1cccc(CN2CC[C@H](c3nn(CC[NH3+])c4nccnc34)C2)c1OC,0.6561553990104213
94532,Please modify the molecule Nc1cc[n+](C[C@@H](O)CO)cc1 to decrease its QED value.,Nc1cc[n+](C[C@@H](O)CO)cc1,0.5034410119618122
119850,Modify the molecule CS(=O)(=O)[C@@H]1CCC[C@H](C(=O)c2cc3ccccc3o2)C1 to have a higher QED value.,CS(=O)(=O)[C@@H]1CCC[C@H](C(=O)c2cc3ccccc3o2)C1,0.8167307787776308
137274,Modify the molecule COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1OC to increase its QED value.,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1OC,0.7851327963056906
174207,Modify the molecule Cc1cc(NC(=O)CN2CCN(C(=O)[C@@H](C)Sc3cc(Cl)ccc3Cl)CC2)no1 to decrease its QED value.,Cc1cc(NC(=O)CN2CCN(C(=O)[C@@H](C)Sc3cc(Cl)ccc3Cl)CC2)no1,0.6689301408762424
150900,Modify the molecule Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccccc1C(F)(F)F to increase its QED value.,Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccccc1C(F)(F)F,0.4838079198127899
142045,Modify the molecule Cc1ccc(N2C[C@@H](C(=O)N(C)[C@@H](C)C3CC[NH+](C)CC3)CC2=O)cc1 to decrease its QED value.,Cc1ccc(N2C[C@@H](C(=O)N(C)[C@@H](C)C3CC[NH+](C)CC3)CC2=O)cc1,0.8766953405270433
28486,Modify the molecule Cc1c(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)oc2ccc(F)cc12 to have a lower QED value.,Cc1c(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)oc2ccc(F)cc12,0.42881672621818384
216638,Optimize the molecule CCCCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C)cc2C)c2ccccc21 to have a higher QED value.,CCCCN1C(=O)[C@](O)(CC(=O)c2c(C)cc(C)cc2C)c2ccccc21,0.7799630327933414
175595,Please modify the molecule CNC(=O)c1ccc(NCC(C)(C)N2CCS(=O)CC2)c([N+](=O)[O-])c1 to decrease its QED value.,CNC(=O)c1ccc(NCC(C)(C)N2CCS(=O)CC2)c([N+](=O)[O-])c1,0.577620890505112
139146,Modify the molecule COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1ccc(C(C)(C)C#N)cc1 to have a higher QED value.,COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)Nc1ccc(C(C)(C)C#N)cc1,0.6343099905284934
66407,Please optimize the molecule Nn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2ccccc2c1=O to have a lower QED value.,Nn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2ccccc2c1=O,0.3798023547119188
142165,Modify the molecule O=C1CCN(C(=O)c2n[nH]cc2[N+](=O)[O-])[C@H]2CCCC[C@H]12 to increase its QED value.,O=C1CCN(C(=O)c2n[nH]cc2[N+](=O)[O-])[C@H]2CCCC[C@H]12,0.6521551513713179
89930,Modify the molecule CC[C@H](C(=O)Nc1c(C)cc(N)cc1C)c1ccccc1 to increase its QED value.,CC[C@H](C(=O)Nc1c(C)cc(N)cc1C)c1ccccc1,0.8321663435573794
146636,Please optimize the molecule Cn1ncc2c1CCC[C@@H]2[NH2+][C@@H](CC(F)(F)F)c1ccc(F)cc1 to have a lower QED value.,Cn1ncc2c1CCC[C@@H]2[NH2+][C@@H](CC(F)(F)F)c1ccc(F)cc1,0.8510593820107151
245624,Modify the molecule CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1 to have a higher QED value.,CSCC[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1,0.6789446462308844
70988,Modify the molecule Clc1ccc(N2CCOCC2)cn1 to have a higher QED value.,Clc1ccc(N2CCOCC2)cn1,0.6410079640456767
98579,Optimize the molecule CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1 to have a lower QED value.,CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1,0.48403376348978944
68505,Modify the molecule CC(=O)c1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 to have a lower QED value.,CC(=O)c1ccc(OC[C@@H](O)C[NH+]2[C@@H](C)CCC[C@@H]2C)cc1,0.7827692104281819
177305,Modify the molecule FC(F)(F)c1ccc2sc(NCCc3nncn3C3CC3)nc2c1 to decrease its QED value.,FC(F)(F)c1ccc2sc(NCCc3nncn3C3CC3)nc2c1,0.7558975338578594
79842,Optimize the molecule COC1CCC(N(C)C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2)CC1 to have a higher QED value.,COC1CCC(N(C)C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2)CC1,0.8892546811723038
58960,Optimize the molecule C#CCOc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1C1CC1 to have a lower QED value.,C#CCOc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1C1CC1,0.7871944819349739
176274,Please optimize the molecule Brc1cc(C[NH2+][C@H]2CCc3ccccc32)cs1 to have a lower QED value.,Brc1cc(C[NH2+][C@H]2CCc3ccccc32)cs1,0.8960910120711263
137734,Optimize the molecule O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1ccc(F)c(F)c1 to have a lower QED value.,O=C(CN1C(=O)CC2(CCCCC2)C1=O)Nc1ccc(F)c(F)c1,0.8630403337498995
70983,Please optimize the molecule O=[N+]([O-])c1ccccc1SN[C@H](N1CCOCC1)C(Cl)(Cl)Cl to have a higher QED value.,O=[N+]([O-])c1ccccc1SN[C@H](N1CCOCC1)C(Cl)(Cl)Cl,0.3626108294483345
196244,Please optimize the molecule CC(C)Oc1ccc(C(=O)NC[C@@H](C)N2CCOCC2)cn1 to have a lower QED value.,CC(C)Oc1ccc(C(=O)NC[C@@H](C)N2CCOCC2)cn1,0.8585591189499729
186651,Modify the molecule COc1ccc([C@H]2C[C@H](C)N(c3ccc(C(N)=O)nn3)C2)cc1 to have a lower QED value.,COc1ccc([C@H]2C[C@H](C)N(c3ccc(C(N)=O)nn3)C2)cc1,0.9331346197007703
67799,Modify the molecule O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 to decrease its QED value.,O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2,0.7871732456555488
226311,Modify the molecule C[C@H]1CN(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)c2ccccc21 to have a higher QED value.,C[C@H]1CN(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)c2ccccc21,0.9088119923544669
10076,Please optimize the molecule C[C@@H]([NH2+]Cc1cn(-c2ccccc2)nn1)c1ccc(N2CCCCCC2)cc1 to have a higher QED value.,C[C@@H]([NH2+]Cc1cn(-c2ccccc2)nn1)c1ccc(N2CCCCCC2)cc1,0.7166089790986847
203580,Modify the molecule CCc1ccc(O)c(C(=O)N2CCO[C@H]3CCCC[C@H]32)c1 to increase its QED value.,CCc1ccc(O)c(C(=O)N2CCO[C@H]3CCCC[C@H]32)c1,0.9104662394441174
214893,Modify the molecule O=C(NCCCC(=O)N1CCc2ccccc21)c1cccc(F)c1Cl to decrease its QED value.,O=C(NCCCC(=O)N1CCc2ccccc21)c1cccc(F)c1Cl,0.8284528158045201
244340,Please optimize the molecule N=C1/C(=C\c2ccc(O)c(Br)c2)C(=O)N=C2SC(N3CCCC3)=NN12 to have a lower QED value.,N=C1/C(=C\c2ccc(O)c(Br)c2)C(=O)N=C2SC(N3CCCC3)=NN12,0.6821550158509172
103672,Please modify the molecule O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1cccc2nsnc12 to decrease its QED value.,O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1cccc2nsnc12,0.4210853743907645
182936,Optimize the molecule CCc1nn(C)cc1C(=O)OCc1nc(Cc2ccc(F)cc2)no1 to have a higher QED value.,CCc1nn(C)cc1C(=O)OCc1nc(Cc2ccc(F)cc2)no1,0.6388757339725388
20336,Please optimize the molecule O=C(N/N=C/c1cccc(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1 to have a higher QED value.,O=C(N/N=C/c1cccc(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1,0.4969755612014225
76275,Optimize the molecule COc1ccccc1S(=O)(=O)Nc1ccc2nn(C(C)C)cc2c1 to have a higher QED value.,COc1ccccc1S(=O)(=O)Nc1ccc2nn(C(C)C)cc2c1,0.7687689299145332
118803,Modify the molecule O=C(c1ccc(Cl)cc1)N1CCCCC[C@@H]1c1ccncc1 to have a lower QED value.,O=C(c1ccc(Cl)cc1)N1CCCCC[C@@H]1c1ccncc1,0.8177839948614641
197208,Optimize the molecule CCN(CC(=O)Nc1cccc(NC(C)=O)c1)c1ccc(C)cc1C to have a lower QED value.,CCN(CC(=O)Nc1cccc(NC(C)=O)c1)c1ccc(C)cc1C,0.8429009312174127
117960,Please optimize the molecule C[C@H]1OCC[C@H]1C(=O)N1CCN(C(C)(C)/C(N)=N/O)CC1 to have a higher QED value.,C[C@H]1OCC[C@H]1C(=O)N1CCN(C(C)(C)/C(N)=N/O)CC1,0.33315173490710814
43611,Optimize the molecule COc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1 to have a higher QED value.,COc1ccccc1C(=O)N1CCC[C@H](c2nnc(C(=O)Nc3ccccc3)s2)C1,0.6757409333675091
234526,Modify the molecule CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1 to increase its QED value.,CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCC1,0.770297135564405
21165,Please modify the molecule CC(C)C[C@H](C)[NH2+]C[C@H]1CN2CCC[C@@H]2CO1 to increase its QED value.,CC(C)C[C@H](C)[NH2+]C[C@H]1CN2CCC[C@@H]2CO1,0.7729475828792024
25406,Please optimize the molecule c1ccc([C@@H](CNc2ncnc3ccccc23)N2CCOCC2)cc1 to have a lower QED value.,c1ccc([C@@H](CNc2ncnc3ccccc23)N2CCOCC2)cc1,0.7768255548141408
66978,Please optimize the molecule O=C(Cc1n[nH]c(=O)c2ccccc12)OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1 to have a lower QED value.,O=C(Cc1n[nH]c(=O)c2ccccc12)OCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1,0.48052769576473514
42872,Modify the molecule Cc1cc(OC(F)F)c(C(=O)N(C)[C@H](C)Cc2cccs2)s1 to decrease its QED value.,Cc1cc(OC(F)F)c(C(=O)N(C)[C@H](C)Cc2cccs2)s1,0.7753811163185689
211525,Modify the molecule O=C(NCc1ccc(-n2cncn2)cc1)N1CCOC[C@H]1C1CC1 to have a lower QED value.,O=C(NCc1ccc(-n2cncn2)cc1)N1CCOC[C@H]1C1CC1,0.9254489262364599
197376,Please optimize the molecule CCCNC(=O)[C@H]1CCCN(c2cc(C)ccc2[N+](=O)[O-])C1 to have a higher QED value.,CCCNC(=O)[C@H]1CCCN(c2cc(C)ccc2[N+](=O)[O-])C1,0.6700308159838165
32322,Modify the molecule COCCCN1CNC2=N[C@@H](c3ccc(OC)cc3OC)n3c(nc4ccccc43)N2C1 to have a lower QED value.,COCCCN1CNC2=N[C@@H](c3ccc(OC)cc3OC)n3c(nc4ccccc43)N2C1,0.5708022540696087
160207,Optimize the molecule COc1ncnc(N)c1CN(CC1CC1)[C@H](C)c1ccccc1 to have a higher QED value.,COc1ncnc(N)c1CN(CC1CC1)[C@H](C)c1ccccc1,0.8510635662646687
197689,Optimize the molecule CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccon3)[NH+](C)C)ccc21 to have a lower QED value.,CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccon3)[NH+](C)C)ccc21,0.6332925501721453
10122,Please optimize the molecule O=C1NCCN(Cc2cc(F)c(F)cc2F)[C@@H]1c1ccccc1 to have a lower QED value.,O=C1NCCN(Cc2cc(F)c(F)cc2F)[C@@H]1c1ccccc1,0.8822048118246323
58830,Please optimize the molecule COc1ccccc1N1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1 to have a lower QED value.,COc1ccccc1N1CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1,0.7717125652607607
118860,Optimize the molecule C[C@H](c1ccccn1)N(C)C(=O)Nc1cccnc1Cl to have a lower QED value.,C[C@H](c1ccccn1)N(C)C(=O)Nc1cccnc1Cl,0.8819668868890054
87647,Modify the molecule CCOC(=O)[C@H](C)c1n[nH]c(N)n1 to increase its QED value.,CCOC(=O)[C@H](C)c1n[nH]c(N)n1,0.6472862471541863
242087,Modify the molecule Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)C(=O)NC[C@H](C)C#N to have a lower QED value.,Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)C(=O)NC[C@H](C)C#N,0.7922171730881655
231290,Optimize the molecule Cc1csc(N(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c2ccccc2)n1 to have a higher QED value.,Cc1csc(N(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)c2ccccc2)n1,0.6397931567291633
5713,Please modify the molecule CC[C@H](C)NC(=O)C[NH+]1CCc2ccc(N)cc2C1 to decrease its QED value.,CC[C@H](C)NC(=O)C[NH+]1CCc2ccc(N)cc2C1,0.6753310353568074
223027,Please optimize the molecule COC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(C)c1C to have a lower QED value.,COC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(C)c1C,0.6365957255629017
33850,Modify the molecule COc1ccc([C@@H](NC(=O)CCc2cc(F)ccc2F)C2CCOCC2)cc1 to decrease its QED value.,COc1ccc([C@@H](NC(=O)CCc2cc(F)ccc2F)C2CCOCC2)cc1,0.7724892016393166
174823,Please optimize the molecule COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cc(C)ccc1C to have a lower QED value.,COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cc(C)ccc1C,0.40488208335898845
248857,Modify the molecule C[C@@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)N1CCCC1 to have a higher QED value.,C[C@@H](OC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)N1CCCC1,0.8619213994575263
106993,Please modify the molecule COc1ccc(C[NH+]2CCC(CNC(=O)c3c[nH]nc3-c3ccc(Cl)cc3)CC2)cc1 to increase its QED value.,COc1ccc(C[NH+]2CCC(CNC(=O)c3c[nH]nc3-c3ccc(Cl)cc3)CC2)cc1,0.5296902654604764
138520,Modify the molecule Cn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nc2ccccc2c1=O to increase its QED value.,Cn1c(SCC(=O)Nc2ccc(C(=O)[O-])cc2)nc2ccccc2c1=O,0.532746685011234
211757,Please optimize the molecule C[C@H](NC(=O)N[C@H](C)C[NH+]1CCCCC1)[C@@H]1CCCO1 to have a higher QED value.,C[C@H](NC(=O)N[C@H](C)C[NH+]1CCCCC1)[C@@H]1CCCO1,0.6804973494625017
14196,Optimize the molecule CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](CC)c1ccc(C)cc1 to have a higher QED value.,CC[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](CC)c1ccc(C)cc1,0.7600645781632787
91332,Optimize the molecule CCc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)COC)C2=O to have a lower QED value.,CCc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)COC)C2=O,0.7971807061778782
2897,Please modify the molecule Cc1nn(-c2ccc(F)cc2F)c(C)c1[C@@H]1NC(=O)[C@@H]2COCCN21 to decrease its QED value.,Cc1nn(-c2ccc(F)cc2F)c(C)c1[C@@H]1NC(=O)[C@@H]2COCCN21,0.8956152315970092
113567,Modify the molecule CCN[C@]1(C#N)CCC[C@H](OCCC(C)(C)C)C1 to decrease its QED value.,CCN[C@]1(C#N)CCC[C@H](OCCC(C)(C)C)C1,0.8165922743475211
34800,Please modify the molecule CS(=O)(=O)c1cnn(-c2nc3ccccc3s2)c1N to decrease its QED value.,CS(=O)(=O)c1cnn(-c2nc3ccccc3s2)c1N,0.772481207372341
91006,Modify the molecule Cc1cc(C)c2c(c1)CCCN2C(=O)CCc1c(C)noc1C to increase its QED value.,Cc1cc(C)c2c(c1)CCCN2C(=O)CCc1c(C)noc1C,0.8652789482592567
38513,Modify the molecule C[NH+](C[C@H]1CCCC(C)(C)[C@@H]1[NH3+])C1CCCC1 to have a higher QED value.,C[NH+](C[C@H]1CCCC(C)(C)[C@@H]1[NH3+])C1CCCC1,0.734049441670268
204794,Modify the molecule CCCc1cc(C(=O)Nn2c([O-])c3ccccc3nc2=S)cs1 to have a higher QED value.,CCCc1cc(C(=O)Nn2c([O-])c3ccccc3nc2=S)cs1,0.7377849853370326
171589,Optimize the molecule CCc1nnsc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCCO2 to have a lower QED value.,CCc1nnsc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCCO2,0.9311648845681357
140629,Please modify the molecule Cc1ccc([C@@]2(C)NC(=O)N(C[C@H](O)c3cc(C)ccc3C)C2=O)cc1 to increase its QED value.,Cc1ccc([C@@]2(C)NC(=O)N(C[C@H](O)c3cc(C)ccc3C)C2=O)cc1,0.8308806311536333
188928,Modify the molecule COc1ccc([C@@H](C)[NH2+][C@@H]2CSCC(C)(C)C2)cc1 to have a lower QED value.,COc1ccc([C@@H](C)[NH2+][C@@H]2CSCC(C)(C)C2)cc1,0.9175178669711492
150601,Modify the molecule N#C[C@@H](NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccc(F)cc1F to have a higher QED value.,N#C[C@@H](NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccc(F)cc1F,0.8346704281695583
4611,Optimize the molecule Cc1cc(C(=O)OCc2cc(-c3ccc4c(c3)O[C@H](C)C4)on2)no1 to have a lower QED value.,Cc1cc(C(=O)OCc2cc(-c3ccc4c(c3)O[C@H](C)C4)on2)no1,0.6731860871054355
146067,Please modify the molecule O=C([O-])C1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)F)n2)CC1 to increase its QED value.,O=C([O-])C1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)F)n2)CC1,0.8454368871501496
204054,Modify the molecule O=C(N[C@H](CO)c1ccccc1F)c1csc2c1CCCC2 to increase its QED value.,O=C(N[C@H](CO)c1ccccc1F)c1csc2c1CCCC2,0.9088234812270923
126053,Optimize the molecule CN(CC(C)(C)O)C(=O)c1cccc(OC(F)F)c1 to have a higher QED value.,CN(CC(C)(C)O)C(=O)c1cccc(OC(F)F)c1,0.893758036845998
74770,Modify the molecule CCCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1 to increase its QED value.,CCCCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1,0.5357324335921142
205004,Optimize the molecule Cc1cccc(NC(=O)C[C@@H](C)[NH2+][C@H]2CCN(c3ccccn3)C2)c1C to have a lower QED value.,Cc1cccc(NC(=O)C[C@@H](C)[NH2+][C@H]2CCN(c3ccccn3)C2)c1C,0.8373274410233807
141476,Optimize the molecule CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CCOc3ccccc32)c1 to have a higher QED value.,CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CCOc3ccccc32)c1,0.744592884341151
16262,Optimize the molecule O=C(CSc1ccccc1)N/N=C/c1ccc2ccccc2c1 to have a lower QED value.,O=C(CSc1ccccc1)N/N=C/c1ccc2ccccc2c1,0.43704764432787274
176719,Modify the molecule Cc1ccccc1CC(=O)C(C)(C)[NH+](C)C to increase its QED value.,Cc1ccccc1CC(=O)C(C)(C)[NH+](C)C,0.8039084305172683
65658,Please optimize the molecule CCC(CC)N(C)c1nc(C(F)(F)F)ccc1/C(N)=N/O to have a lower QED value.,CCC(CC)N(C)c1nc(C(F)(F)F)ccc1/C(N)=N/O,0.3795096944509667
232736,Please optimize the molecule Cc1cc(C)cc(-c2nnc(SCC(=O)NC(=O)CN3CCCC3=O)o2)c1 to have a lower QED value.,Cc1cc(C)cc(-c2nnc(SCC(=O)NC(=O)CN3CCCC3=O)o2)c1,0.7510875302244507
37110,Modify the molecule CC[C@@H]1C(=O)NCC[NH+]1Cc1cccc2c1N(C(=O)OC(C)(C)C)CC2 to increase its QED value.,CC[C@@H]1C(=O)NCC[NH+]1Cc1cccc2c1N(C(=O)OC(C)(C)C)CC2,0.8535301797367572
105348,Please modify the molecule CCNC(=O)[C@H](C)NC(=O)CCc1ncc(-c2ccc(C)cc2)o1 to decrease its QED value.,CCNC(=O)[C@H](C)NC(=O)CCc1ncc(-c2ccc(C)cc2)o1,0.8156228582140375
201673,Please modify the molecule O=C(CSc1n[nH]c(N/N=C/c2ccc(O)cc2)n1)N[C@@H]1CCCc2ccccc21 to decrease its QED value.,O=C(CSc1n[nH]c(N/N=C/c2ccc(O)cc2)n1)N[C@@H]1CCCc2ccccc21,0.26394454990796
76711,Modify the molecule COc1ccc(N2C[C@H](C(=O)Nc3oc(C)c(C(C)=O)c3C#N)CC2=O)cc1 to have a higher QED value.,COc1ccc(N2C[C@H](C(=O)Nc3oc(C)c(C(C)=O)c3C#N)CC2=O)cc1,0.7969174233473079
149919,Modify the molecule C[C@@H](c1ccccc1F)N(C)C(=O)CNC(=O)c1ccccc1 to have a higher QED value.,C[C@@H](c1ccccc1F)N(C)C(=O)CNC(=O)c1ccccc1,0.9223693960823083
247632,Optimize the molecule CCS[C@H]1CCCC[NH+](Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)C1 to have a higher QED value.,CCS[C@H]1CCCC[NH+](Cc2coc(-c3ccc([N+](=O)[O-])cc3)n2)C1,0.6316904068687031
94029,Optimize the molecule C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)OCc1cnn(C)c1 to have a higher QED value.,C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)OCc1cnn(C)c1,0.645534029180873
184150,Please optimize the molecule CCn1cc(C(=O)/C=C/c2ccc(-c3ccccc3Cl)o2)c(C)n1 to have a lower QED value.,CCn1cc(C(=O)/C=C/c2ccc(-c3ccccc3Cl)o2)c(C)n1,0.4836346047402712
152100,Please modify the molecule C[C@@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)c1ccc(F)cc1 to decrease its QED value.,C[C@@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)c1ccc(F)cc1,0.558297851345743
46069,Please modify the molecule CCOc1ccc(O)c(/C=[NH+]/Cc2noc(-c3ccco3)n2)c1 to increase its QED value.,CCOc1ccc(O)c(/C=[NH+]/Cc2noc(-c3ccco3)n2)c1,0.6623554395184822
54475,Modify the molecule CC[C@H](CC(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(C)cc1 to increase its QED value.,CC[C@H](CC(=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(C)cc1,0.7848867197302868
172955,Please modify the molecule C[NH+](C)[C@@H]1CCC[C@@H]([NH2+][C@@H](c2cccs2)C2CC2)C1 to increase its QED value.,C[NH+](C)[C@@H]1CCC[C@@H]([NH2+][C@@H](c2cccs2)C2CC2)C1,0.8092076757881039
62355,Optimize the molecule CC(C)(C)OC(=O)c1cccc(C(=O)NC2CC=CC2)c1 to have a higher QED value.,CC(C)(C)OC(=O)c1cccc(C(=O)NC2CC=CC2)c1,0.6862902035449435
126735,Please modify the molecule CCn1c(S[C@H](C)C(=O)Nc2cccc(Br)c2)nc2ccccc2c1=O to increase its QED value.,CCn1c(S[C@H](C)C(=O)Nc2cccc(Br)c2)nc2ccccc2c1=O,0.4825593290809459
135765,Optimize the molecule C[NH2+]CC(C)(C)COc1ccccc1F to have a lower QED value.,C[NH2+]CC(C)(C)COc1ccccc1F,0.7845901389785279
7080,Please optimize the molecule O=C(NC[C@H]1CCCO1)c1cc2scc(Br)c2n1Cc1cccc(F)c1 to have a higher QED value.,O=C(NC[C@H]1CCCO1)c1cc2scc(Br)c2n1Cc1cccc(F)c1,0.6361813260862228
3492,Please optimize the molecule C[C@H](CNC(=O)c1ccn(C2CCCC2)n1)c1nc(-c2ccccc2)no1 to have a lower QED value.,C[C@H](CNC(=O)c1ccn(C2CCCC2)n1)c1nc(-c2ccccc2)no1,0.721443192093802
28602,Please modify the molecule CN(Cc1ncnn1C)C(=O)Nc1ccccc1N1CCCC1=O to decrease its QED value.,CN(Cc1ncnn1C)C(=O)Nc1ccccc1N1CCCC1=O,0.9239823062533182
6631,Modify the molecule C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)n1cc(Br)cn1 to have a lower QED value.,C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)n1cc(Br)cn1,0.8908127721166966
157074,Please optimize the molecule COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)c(OC)c1 to have a lower QED value.,COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCC(C)CC2)c(OC)c1,0.7547794193021964
240978,Optimize the molecule COC(=O)N1CCC[C@@H]1C(=O)Oc1ccc(C)cc1 to have a lower QED value.,COC(=O)N1CCC[C@@H]1C(=O)Oc1ccc(C)cc1,0.6056041075333303
164195,Please modify the molecule CC[NH+]1CCOC(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 to decrease its QED value.,CC[NH+]1CCOC(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1,0.7885773837863171
204088,Optimize the molecule O=C([C@@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 to have a higher QED value.,O=C([C@@H]1CCCN(c2ccc(-n3ccnc3)nn2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,0.5652917299591576
39214,Modify the molecule CNC(=O)c1ccc(CS(=O)(=O)[C@@H](C)C(C)C)cc1 to have a lower QED value.,CNC(=O)c1ccc(CS(=O)(=O)[C@@H](C)C(C)C)cc1,0.8987405639154055
114285,Modify the molecule Cc1cc(Cl)cc(C)c1C[NH2+][C@@H](C)[C@H]1CN(C)CCO1 to increase its QED value.,Cc1cc(Cl)cc(C)c1C[NH2+][C@@H](C)[C@H]1CN(C)CCO1,0.917125136805281
209054,Modify the molecule CC[C@H](C)[C@@H](C)[NH+](Cc1ccccc1NC(C)=O)C1CC1 to increase its QED value.,CC[C@H](C)[C@@H](C)[NH+](Cc1ccccc1NC(C)=O)C1CC1,0.7947000285490468
44026,Modify the molecule CC[C@@H]1CC[C@](C[NH3+])([C@](C)(O)c2ccc(Cl)cc2)C1 to have a higher QED value.,CC[C@@H]1CC[C@](C[NH3+])([C@](C)(O)c2ccc(Cl)cc2)C1,0.8762475191078891
74092,Modify the molecule N[C@@H](C[NH3+])c1cccc(-c2ccccn2)c1 to decrease its QED value.,N[C@@H](C[NH3+])c1cccc(-c2ccccn2)c1,0.799788377505158
116742,Optimize the molecule O=c1ccc([N-]S(=O)(=O)CC2CCC2)cn1Cc1ccccc1Cl to have a lower QED value.,O=c1ccc([N-]S(=O)(=O)CC2CCC2)cn1Cc1ccccc1Cl,0.783410210815737
143116,Please modify the molecule CC(=O)Nc1ccc(NC(=O)Cn2nc(-c3ccccc3)n(-n3cccc3)c2=S)cc1 to decrease its QED value.,CC(=O)Nc1ccc(NC(=O)Cn2nc(-c3ccccc3)n(-n3cccc3)c2=S)cc1,0.4540940443946053
219968,Modify the molecule COc1ccc(Cl)cc1N(C)C(=O)Cn1cnc2c(cnn2C)c1=O to decrease its QED value.,COc1ccc(Cl)cc1N(C)C(=O)Cn1cnc2c(cnn2C)c1=O,0.7021824951282238
17963,Modify the molecule Cc1n[nH]c(C(=O)Nc2ccccc2S(C)(=O)=O)n1 to decrease its QED value.,Cc1n[nH]c(C(=O)Nc2ccccc2S(C)(=O)=O)n1,0.8635750424693356
149025,Modify the molecule C[C@H]1CN(c2ccc(NC(=O)CCCOc3ccccc3)cc2)CCO1 to have a lower QED value.,C[C@H]1CN(c2ccc(NC(=O)CCCOc3ccccc3)cc2)CCO1,0.7703299398688671
117143,Modify the molecule COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C)cc1C to increase its QED value.,COc1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(C)cc1C,0.8208240116630319
195053,Optimize the molecule C[NH2+][C@@H](CCc1ccccc1)c1cc(C)cc(F)c1 to have a higher QED value.,C[NH2+][C@@H](CCc1ccccc1)c1cc(C)cc(F)c1,0.8487848637057827
197938,Please optimize the molecule COC(=O)c1n[nH]c2ccc(NC(=O)N3CCC[C@@H]4CCC[C@@H]43)cc12 to have a lower QED value.,COC(=O)c1n[nH]c2ccc(NC(=O)N3CCC[C@@H]4CCC[C@@H]43)cc12,0.8208737604920027
207529,Modify the molecule COc1cccc(C[C@@H]2CCCN2C(=O)Cn2cc(C3CC3)nn2)c1 to increase its QED value.,COc1cccc(C[C@@H]2CCCN2C(=O)Cn2cc(C3CC3)nn2)c1,0.8100757566352528
55197,Optimize the molecule COc1cc(C)c(N)cc1S(=O)(=O)N1CCCC(C)(C)C1 to have a lower QED value.,COc1cc(C)c(N)cc1S(=O)(=O)N1CCCC(C)(C)C1,0.8698942573818704
61160,Optimize the molecule C[C@@H]1C[C@@H]1C(=O)NCc1ccccc1Cl to have a lower QED value.,C[C@@H]1C[C@@H]1C(=O)NCc1ccccc1Cl,0.8387997922202843
20826,Please modify the molecule CC[C@H](C)c1noc([C@H]2C=C[C@@H]([NH3+])C2)n1 to decrease its QED value.,CC[C@H](C)c1noc([C@H]2C=C[C@@H]([NH3+])C2)n1,0.7597790944538207
7155,Please optimize the molecule CC[NH+]1CCN(CC(=O)Nc2ccc(N3CCCCC3)cc2)CC1 to have a lower QED value.,CC[NH+]1CCN(CC(=O)Nc2ccc(N3CCCCC3)cc2)CC1,0.8398229752923996
192209,Optimize the molecule Cc1cc([C@@H]([NH3+])c2nnn[n-]2)ccc1Br to have a higher QED value.,Cc1cc([C@@H]([NH3+])c2nnn[n-]2)ccc1Br,0.845049164466517
57455,Please modify the molecule N#Cc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1 to decrease its QED value.,N#Cc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1,0.9307567520322404
155981,Modify the molecule CCc1nn(C)cc1NC(=O)C1C(C)(C)C1(C)C to have a lower QED value.,CCc1nn(C)cc1NC(=O)C1C(C)(C)C1(C)C,0.8947204692297555
124292,Optimize the molecule O=S(=O)(CCC1CC1)NCc1cccc(CO)c1 to have a higher QED value.,O=S(=O)(CCC1CC1)NCc1cccc(CO)c1,0.7860145754260854
39468,Optimize the molecule CCNC(=O)COC(=O)/C=C/c1ccccc1Cl to have a higher QED value.,CCNC(=O)COC(=O)/C=C/c1ccccc1Cl,0.6560319861354001
122268,Modify the molecule COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2nc3ccccc3[nH]2)oc1C to decrease its QED value.,COC(=O)c1cc(S(=O)(=O)N[C@H](C)c2nc3ccccc3[nH]2)oc1C,0.672320453658493
116578,Please modify the molecule COc1ccccc1COC1CCN(c2nccc(C)n2)CC1 to decrease its QED value.,COc1ccccc1COC1CCN(c2nccc(C)n2)CC1,0.8490677613435227
128521,Please optimize the molecule COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1OC to have a higher QED value.,COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1OC,0.6825867647889946
80821,Modify the molecule COC(=O)[C@@H]1CC[NH+](CC(=O)N2CCOC2=O)C1 to increase its QED value.,COC(=O)[C@@H]1CC[NH+](CC(=O)N2CCOC2=O)C1,0.5942297412026373
212281,Please modify the molecule CCC(=O)N[C@H](Cc1ccccc1)c1sccc1C to decrease its QED value.,CCC(=O)N[C@H](Cc1ccccc1)c1sccc1C,0.8801028456257842
73932,Optimize the molecule CCC(CC)C(=O)N1Cc2nn(-c3ccc(C)cc3)c(-n3cccc3)c2C1 to have a higher QED value.,CCC(CC)C(=O)N1Cc2nn(-c3ccc(C)cc3)c(-n3cccc3)c2C1,0.6808959781900389
123892,Modify the molecule COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1ccc(C)cc1F to have a higher QED value.,COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1ccc(C)cc1F,0.6620429665047513
114907,Optimize the molecule CC1(C)CN(C(=O)c2ccc(N3CCOCC3)c(F)c2)CCS1 to have a higher QED value.,CC1(C)CN(C(=O)c2ccc(N3CCOCC3)c(F)c2)CCS1,0.8298861050878994
178548,Optimize the molecule CCNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 to have a higher QED value.,CCNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1,0.9426056041236996
118635,Please optimize the molecule Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C to have a lower QED value.,Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C,0.825753002827227
213079,Please modify the molecule Cc1nc2cc(C(=O)N3CCC[NH+](Cc4cccs4)CC3)ccc2[nH]1 to increase its QED value.,Cc1nc2cc(C(=O)N3CCC[NH+](Cc4cccs4)CC3)ccc2[nH]1,0.7535383412999321
14994,Please optimize the molecule COC(=O)[C@H](C)C[S@](=O)Cc1nc(C)c(C)s1 to have a lower QED value.,COC(=O)[C@H](C)C[S@](=O)Cc1nc(C)c(C)s1,0.7691569436526353
13076,Please modify the molecule N#C/C(=C/c1ccc(Br)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl to decrease its QED value.,N#C/C(=C/c1ccc(Br)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl,0.34835701359940663
3759,Modify the molecule Cn1nncc1C[NH+](CC1CCCCC1)C1CC1 to have a higher QED value.,Cn1nncc1C[NH+](CC1CCCCC1)C1CC1,0.8428236075060274
246342,Modify the molecule COC(=O)[C@H](CC(C)C)NCc1cc(F)cc(Br)c1 to increase its QED value.,COC(=O)[C@H](CC(C)C)NCc1cc(F)cc(Br)c1,0.8128647961928268
232126,Modify the molecule CC1CC[NH+]([C@H](C)C(=O)Nc2ccccc2F)CC1 to have a higher QED value.,CC1CC[NH+]([C@H](C)C(=O)Nc2ccccc2F)CC1,0.8522985333508215
221696,Please modify the molecule COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)N2CCCC2)cc1 to increase its QED value.,COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)N2CCCC2)cc1,0.9034333090728711
26577,Please modify the molecule O=C(NCCCn1cc[nH+]c1)NNC(=O)c1ccc(-c2ccccc2F)s1 to decrease its QED value.,O=C(NCCCn1cc[nH+]c1)NNC(=O)c1ccc(-c2ccccc2F)s1,0.4464378633696322
191907,Modify the molecule CCc1nnc([C@@H](C)[NH+]2CCCN(CC(F)(F)F)CC2)o1 to have a higher QED value.,CCc1nnc([C@@H](C)[NH+]2CCCN(CC(F)(F)F)CC2)o1,0.8955958094152918
45216,Optimize the molecule CS[C@@H](C)C(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1 to have a higher QED value.,CS[C@@H](C)C(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1,0.8970023285499436
148587,Modify the molecule CCOC(=O)C1(C)CCN(C(=O)C2(c3cccc(F)c3)CCC2)CC1 to have a higher QED value.,CCOC(=O)C1(C)CCN(C(=O)C2(c3cccc(F)c3)CCC2)CC1,0.7840421863499046
171861,Modify the molecule CCn1nccc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1 to have a lower QED value.,CCn1nccc1/C=C/C(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1,0.8138017796254613
123613,Please modify the molecule COc1ccc(C(=O)Nc2ccc(Cl)cc2N)cc1O to decrease its QED value.,COc1ccc(C(=O)Nc2ccc(Cl)cc2N)cc1O,0.7594804859977169
182111,Modify the molecule CCCN1C(=O)CCc2cc(NC(=O)Cc3cccc(OC)c3)ccc21 to increase its QED value.,CCCN1C(=O)CCc2cc(NC(=O)Cc3cccc(OC)c3)ccc21,0.8646095493987266
133307,Please modify the molecule C[NH+](CCO)C1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1 to decrease its QED value.,C[NH+](CCO)C1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1,0.8144202093176558
193369,Optimize the molecule C[C@H](C(N)=O)N1CC[NH+](CCCOc2cccc(Cl)c2)CC1 to have a higher QED value.,C[C@H](C(N)=O)N1CC[NH+](CCCOc2cccc(Cl)c2)CC1,0.7029677655276335
6497,Modify the molecule CCCC1=C(C(=O)OCC)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1C to have a lower QED value.,CCCC1=C(C(=O)OCC)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1C,0.48416039526762744
136990,Modify the molecule CCOC(=O)C1CCC([NH+]2CCCC[C@@H]2CN2CCCC2=O)CC1 to have a lower QED value.,CCOC(=O)C1CCC([NH+]2CCCC[C@@H]2CN2CCCC2=O)CC1,0.7663677275626191
123592,Optimize the molecule Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1 to have a higher QED value.,Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1,0.8669936433387798
214964,Optimize the molecule O=C(NCCC1=CCCCC1)N[C@@H](CO)c1ccccc1 to have a higher QED value.,O=C(NCCC1=CCCCC1)N[C@@H](CO)c1ccccc1,0.7048359584696418
243692,Modify the molecule C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)c1cccnc1Cl to have a lower QED value.,C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)c1cccnc1Cl,0.7940916790610878
107061,Modify the molecule O=C(N/N=C/c1ccc(Br)cc1)c1cc(-c2ccc(Cl)s2)n[nH]1 to have a lower QED value.,O=C(N/N=C/c1ccc(Br)cc1)c1cc(-c2ccc(Cl)s2)n[nH]1,0.4975424921510873
136194,Please optimize the molecule C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CC[NH+]1Cc1cccc(O)c1 to have a lower QED value.,C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CC[NH+]1Cc1cccc(O)c1,0.7960736699228489
102873,Modify the molecule CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC[C@@H](C)C2)c1=O to have a lower QED value.,CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC[C@@H](C)C2)c1=O,0.8763730835847793
152061,Please optimize the molecule O=[N+]([O-])c1nc(SOCc2ccccc2)[nH]c1-c1ccccc1 to have a higher QED value.,O=[N+]([O-])c1nc(SOCc2ccccc2)[nH]c1-c1ccccc1,0.41654151404832374
129085,Please optimize the molecule Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1 to have a higher QED value.,Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1,0.6709755648505096
37874,Modify the molecule CCC(=O)Nc1cccnc1-c1ccc(C(=O)Nc2cccc(OC)c2)cc1 to increase its QED value.,CCC(=O)Nc1cccnc1-c1ccc(C(=O)Nc2cccc(OC)c2)cc1,0.6708420570980743
218527,Please optimize the molecule CC(C)(C)c1csc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1 to have a higher QED value.,CC(C)(C)c1csc(CN2CCN(C(=O)CCc3ccccc3)CC2)n1,0.8036999612178755
164485,Modify the molecule CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 to have a lower QED value.,CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1,0.6399332209074511
130691,Modify the molecule CC(C)c1ccc(NC(=O)C(=O)NCCC[NH+]2CCCC[C@@H]2C)cc1 to have a higher QED value.,CC(C)c1ccc(NC(=O)C(=O)NCCC[NH+]2CCCC[C@@H]2C)cc1,0.5423887249741114
107605,Please modify the molecule C[C@@H](CN1CCN(c2cccc[nH+]2)CC1)NC(=O)[C@@H](O)c1ccccc1 to increase its QED value.,C[C@@H](CN1CCN(c2cccc[nH+]2)CC1)NC(=O)[C@@H](O)c1ccccc1,0.8064365132843757
53558,Modify the molecule COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)o1 to have a lower QED value.,COc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)o1,0.6888173392695746
91618,Modify the molecule Fc1cc(Cl)ccc1CC[C@H](Cl)C1CC1 to decrease its QED value.,Fc1cc(Cl)ccc1CC[C@H](Cl)C1CC1,0.690228533202316
221733,Modify the molecule CC[C@H](NC(=O)CCc1c(C)nc2[nH]n(C)c(=O)c2c1C)C(=O)OC to have a lower QED value.,CC[C@H](NC(=O)CCc1c(C)nc2[nH]n(C)c(=O)c2c1C)C(=O)OC,0.7538919797789544
214449,Please optimize the molecule Cc1ccc(-c2n[nH]c(=O)n2/N=C/c2ccccc2)cc1 to have a higher QED value.,Cc1ccc(-c2n[nH]c(=O)n2/N=C/c2ccccc2)cc1,0.7478066606948914
20986,Optimize the molecule COC(=O)[C@@]1(NC(C)C)CC[C@H](SC)C1 to have a lower QED value.,COC(=O)[C@@]1(NC(C)C)CC[C@H](SC)C1,0.7489658869195983
55188,Please modify the molecule O=C(NCc1ccc(F)cc1)C1CCN(c2nnc(-n3cccc3)s2)CC1 to decrease its QED value.,O=C(NCc1ccc(F)cc1)C1CCN(c2nnc(-n3cccc3)s2)CC1,0.7334198507189876
191332,Modify the molecule Cc1ccc(OC2CC[NH+](Cc3cc[nH]c3)CC2)cc1 to have a higher QED value.,Cc1ccc(OC2CC[NH+](Cc3cc[nH]c3)CC2)cc1,0.8743144783672784
126077,Modify the molecule Cc1cccc(C(C)C)c1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O to have a higher QED value.,Cc1cccc(C(C)C)c1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O,0.8017091260005405
1506,Optimize the molecule C[C@H]1CCC[C@H](C)N1C(=O)N1CCC[C@H]([NH+](C)C)C1 to have a lower QED value.,C[C@H]1CCC[C@H](C)N1C(=O)N1CCC[C@H]([NH+](C)C)C1,0.7542032755716498
187504,Please modify the molecule CN(C)c1nc(Nc2ccccc2)c2c([nH+]1)C[C@H]1CC[C@@H]2N1C(=O)CC[NH3+] to increase its QED value.,CN(C)c1nc(Nc2ccccc2)c2c([nH+]1)C[C@H]1CC[C@@H]2N1C(=O)CC[NH3+],0.8213262623445962
202133,Modify the molecule CC(C)(C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)c1cccc(F)c1 to decrease its QED value.,CC(C)(C(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1)c1cccc(F)c1,0.8529230573122567
145941,Modify the molecule O=C(COc1ccc(F)c(F)c1)Nc1ccccc1C(F)(F)F to have a higher QED value.,O=C(COc1ccc(F)c(F)c1)Nc1ccccc1C(F)(F)F,0.8601835670128751
141332,Optimize the molecule C=C(C)C(=O)[C@H]1CCOc2ccccc21 to have a lower QED value.,C=C(C)C(=O)[C@H]1CCOc2ccccc21,0.689098341059173
237299,Modify the molecule CC(C)c1nc(CC[NH3+])cs1 to increase its QED value.,CC(C)c1nc(CC[NH3+])cs1,0.7253081314677904
56971,Please optimize the molecule Cc1noc(C)c1S(=O)(=O)N1CCCC[C@H]1CCc1ccccc1 to have a higher QED value.,Cc1noc(C)c1S(=O)(=O)N1CCCC[C@H]1CCc1ccccc1,0.8298670297272813
15981,Optimize the molecule CCCc1nc(-c2cc(Cl)cs2)nc(NC)c1Br to have a higher QED value.,CCCc1nc(-c2cc(Cl)cs2)nc(NC)c1Br,0.8778095402819667
73778,Optimize the molecule COc1ccc(NC(=O)c2nnc([C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4C)C3)s2)cc1 to have a lower QED value.,COc1ccc(NC(=O)c2nnc([C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4C)C3)s2)cc1,0.5654636446528056
175243,Modify the molecule COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1 to decrease its QED value.,COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1,0.7368539079836262
26088,Optimize the molecule C[C@H](C(=O)N(C)CC(=O)NC1CC1)[NH+]1CC(C)(C)C1(C)C to have a lower QED value.,C[C@H](C(=O)N(C)CC(=O)NC1CC1)[NH+]1CC(C)(C)C1(C)C,0.7391126176845396
99132,Optimize the molecule Cc1ccc(N2CCCN(Cc3cnc(-c4cccnc4)s3)CC2)nn1 to have a lower QED value.,Cc1ccc(N2CCCN(Cc3cnc(-c4cccnc4)s3)CC2)nn1,0.707398791844511
241078,Please modify the molecule Cc1cc(S(=O)(=O)NC[C@@H]2CCC[NH2+]C2)sc1Br to increase its QED value.,Cc1cc(S(=O)(=O)NC[C@@H]2CCC[NH2+]C2)sc1Br,0.8497940201446319
245075,Please optimize the molecule O=C(N[C@]1(C(F)(F)F)N=C([O-])N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1 to have a lower QED value.,O=C(N[C@]1(C(F)(F)F)N=C([O-])N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1,0.7702927189727831
13282,Modify the molecule COC(=O)c1cc2n(n1)CCN(C(=O)[C@H]1C(C)=NC3=C1C(=O)CCC3)C2 to have a lower QED value.,COC(=O)c1cc2n(n1)CCN(C(=O)[C@H]1C(C)=NC3=C1C(=O)CCC3)C2,0.7401068291667844
132010,Optimize the molecule C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2c(Cl)cccc2Cl)C1=O to have a higher QED value.,C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2c(Cl)cccc2Cl)C1=O,0.7198671303650976
170370,Please optimize the molecule Nc1ccc2nc(SCC(=O)c3cccc([N+](=O)[O-])c3)sc2c1 to have a lower QED value.,Nc1ccc2nc(SCC(=O)c3cccc([N+](=O)[O-])c3)sc2c1,0.24840967706796038
176106,Please optimize the molecule COc1ccccc1NC(=S)N1CCN(c2ccc(O)cc2)CC1 to have a lower QED value.,COc1ccccc1NC(=S)N1CCN(c2ccc(O)cc2)CC1,0.835935760586783
63305,Please optimize the molecule COc1ccc2nc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)sc2c1 to have a lower QED value.,COc1ccc2nc(N(CCN3CCOCC3)C(=O)/C=C/c3ccccc3)sc2c1,0.54281066631148
129985,Modify the molecule O=C(CNC(=O)c1ccn(-c2cccc(F)c2)n1)Nc1cn[nH]c1 to decrease its QED value.,O=C(CNC(=O)c1ccn(-c2cccc(F)c2)n1)Nc1cn[nH]c1,0.6521348414123536
98881,Optimize the molecule C[NH+](C)[C@H]1CCN(C(=O)c2ccncc2/C=C/C(=O)[O-])C1 to have a higher QED value.,C[NH+](C)[C@H]1CCN(C(=O)c2ccncc2/C=C/C(=O)[O-])C1,0.6637828001355559
202072,Please optimize the molecule Cc1ccc([S@](=O)[C@@H](C)c2nc(-c3ccccc3)no2)cc1C to have a lower QED value.,Cc1ccc([S@](=O)[C@@H](C)c2nc(-c3ccccc3)no2)cc1C,0.7200056835003142
13386,Please modify the molecule O=C(Nc1cccc(Cn2cccnc2=O)c1)N1CCN(CCOc2ccccc2)CC1 to decrease its QED value.,O=C(Nc1cccc(Cn2cccnc2=O)c1)N1CCN(CCOc2ccccc2)CC1,0.6194723515700021
40691,Please modify the molecule C[C@H](C(=O)Nc1ccc(I)cc1)[C@H]1Sc2ccccc2NC1=O to decrease its QED value.,C[C@H](C(=O)Nc1ccc(I)cc1)[C@H]1Sc2ccccc2NC1=O,0.7134608213254893
12596,Modify the molecule C[NH+]1CCN(C(=O)c2ccc(NC(=O)COc3ccc(F)cc3)cc2)CC1 to increase its QED value.,C[NH+]1CCN(C(=O)c2ccc(NC(=O)COc3ccc(F)cc3)cc2)CC1,0.8167661421416083
222985,Please optimize the molecule CC(C)CC[NH+](C)C[C@H](CS)c1ccccc1 to have a lower QED value.,CC(C)CC[NH+](C)C[C@H](CS)c1ccccc1,0.6862945095952706
115012,Please modify the molecule Cc1ncc(Cl)c(C(=O)N2CCC[C@H](C)CC2)n1 to increase its QED value.,Cc1ncc(Cl)c(C(=O)N2CCC[C@H](C)CC2)n1,0.7859327457242938
172455,Optimize the molecule CCCn1nnnc1CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O to have a lower QED value.,CCCn1nnnc1CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O,0.8252056562738918
192344,Modify the molecule CCn1cc(NC(=O)C(=O)NCc2ccc(OC)c(F)c2)ccc1=O to increase its QED value.,CCn1cc(NC(=O)C(=O)NCc2ccc(OC)c(F)c2)ccc1=O,0.7973815560355596
103012,Modify the molecule CCCN1C(=O)[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H](O)c2ccccc21 to have a higher QED value.,CCCN1C(=O)[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H](O)c2ccccc21,0.6792465593987868
971,Optimize the molecule CCC(=O)N1CCC[C@@H]1c1cc(C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1 to have a lower QED value.,CCC(=O)N1CCC[C@@H]1c1cc(C(F)(F)F)c2c(=O)n(C)c(=O)n(C)c2n1,0.7901615387239855
14335,Please modify the molecule CC(C)(C)Oc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1 to increase its QED value.,CC(C)(C)Oc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1,0.8326089191936141
18173,Optimize the molecule Cc1ccc(-n2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nc3ccccc3c2=O)nc1 to have a higher QED value.,Cc1ccc(-n2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nc3ccccc3c2=O)nc1,0.33219822447181757
129221,Modify the molecule C[C@](NC(=O)c1c(F)cccc1F)(C(=O)[O-])C(F)(F)F to increase its QED value.,C[C@](NC(=O)c1c(F)cccc1F)(C(=O)[O-])C(F)(F)F,0.8374877319655997
231094,Please optimize the molecule CC(C)C(=O)N1CCC[C@@H](C(=O)NC2COC2)C1 to have a higher QED value.,CC(C)C(=O)N1CCC[C@@H](C(=O)NC2COC2)C1,0.7926615670966378
36295,Modify the molecule CCOC(=O)C[C@@H](C)CNC(=O)N(C)[C@@H]1CCC[C@H](C)C1 to have a higher QED value.,CCOC(=O)C[C@@H](C)CNC(=O)N(C)[C@@H]1CCC[C@H](C)C1,0.7671087568834093
45805,Modify the molecule C[C@H](CNC(=O)CN1CCN(c2cccc[nH+]2)CC1)c1ccccc1 to decrease its QED value.,C[C@H](CNC(=O)CN1CCN(c2cccc[nH+]2)CC1)c1ccccc1,0.8685471807581729
207821,Modify the molecule C/C(=N/NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N)c1ccco1 to have a lower QED value.,C/C(=N/NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N)c1ccco1,0.5348536982676154
128175,Modify the molecule CCc1ccc([C@H](CNC(=O)Cn2cnc3ccccc3c2=O)[NH+](C)C)cc1 to decrease its QED value.,CCc1ccc([C@H](CNC(=O)Cn2cnc3ccccc3c2=O)[NH+](C)C)cc1,0.6425947018907693
199100,Please modify the molecule Cc1cccc(N2N=C(C(=O)NCc3ccccc3)CCC2=O)c1 to increase its QED value.,Cc1cccc(N2N=C(C(=O)NCc3ccccc3)CCC2=O)c1,0.9410233284755668
179175,Optimize the molecule CC(C)[C@H](Sc1nnc(C2CC2)n1C)C(=O)NC1CCCC1 to have a higher QED value.,CC(C)[C@H](Sc1nnc(C2CC2)n1C)C(=O)NC1CCCC1,0.8182340063890468
248795,Please optimize the molecule COc1ccc(C(=O)/C(C#N)=c2/s/c(=C\c3cc(Cl)c4c(c3)OCO4)c(=O)n2C)cc1 to have a lower QED value.,COc1ccc(C(=O)/C(C#N)=c2/s/c(=C\c3cc(Cl)c4c(c3)OCO4)c(=O)n2C)cc1,0.561375443722107
54747,Modify the molecule c1nc(N2CCOCC2)ncc1C[NH+]1CCC[C@]2(CCOC2)C1 to have a lower QED value.,c1nc(N2CCOCC2)ncc1C[NH+]1CCC[C@]2(CCOC2)C1,0.8430847487884083
117137,Please optimize the molecule CCN[C@]1(C#N)CCC[C@H]([NH+](C)C2CC2)C1 to have a lower QED value.,CCN[C@]1(C#N)CCC[C@H]([NH+](C)C2CC2)C1,0.7261053322935587
194000,Please modify the molecule CC(C)OC(=O)c1ccc(Cl)c(NC(=O)c2cn(C)nc2C(C)(C)C)c1 to increase its QED value.,CC(C)OC(=O)c1ccc(Cl)c(NC(=O)c2cn(C)nc2C(C)(C)C)c1,0.8106115683231833
100503,Optimize the molecule CC(C)(C)OC(=O)CCSc1nnc(N2CCCC2)s1 to have a higher QED value.,CC(C)(C)OC(=O)CCSc1nnc(N2CCCC2)s1,0.6148995068402007
235307,Optimize the molecule N#Cc1ccccc1CS(=O)(=O)/N=C(\[O-])CC1CCCCC1 to have a lower QED value.,N#Cc1ccccc1CS(=O)(=O)/N=C(\[O-])CC1CCCCC1,0.6134183640929372
240644,Please modify the molecule CCOc1cc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OC to decrease its QED value.,CCOc1cc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OC,0.4670719755063171
190487,Optimize the molecule Cc1cnn([C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1 to have a lower QED value.,Cc1cnn([C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1,0.6528919239169977
225712,Optimize the molecule C[C@H](O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)N2CCC(C(N)=O)CC2)C1 to have a lower QED value.,C[C@H](O)[C@@H]1CCC[NH+]([C@@H](C)C(=O)N2CCC(C(N)=O)CC2)C1,0.6075785837217564
180506,Modify the molecule CC(C)n1cc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2Cc2ccc3nsnc3c2)cn1 to have a higher QED value.,CC(C)n1cc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2Cc2ccc3nsnc3c2)cn1,0.5320941905084031
47560,Optimize the molecule COc1ccc(CNc2ncnc(Nc3ccccc3OC)c2N)cc1 to have a lower QED value.,COc1ccc(CNc2ncnc(Nc3ccccc3OC)c2N)cc1,0.6001140649724181
166964,Please optimize the molecule C[C@H](c1ccco1)N(C)C(=O)NCCc1csc(-c2ccccc2)n1 to have a higher QED value.,C[C@H](c1ccco1)N(C)C(=O)NCCc1csc(-c2ccccc2)n1,0.715083944843265
231696,Modify the molecule CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(I)cc1 to increase its QED value.,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NC(=O)c1ccc(I)cc1,0.4392265468493337
226635,Modify the molecule C[C@H](NC(=O)Cn1c(=S)[nH]c2ccccc2c1=O)c1ccccc1 to decrease its QED value.,C[C@H](NC(=O)Cn1c(=S)[nH]c2ccccc2c1=O)c1ccccc1,0.7183369096683658
99035,Please modify the molecule Cc1cccc([C@@H](C[NH2+][C@H](C)c2cccnc2)N2CCOCC2)c1 to decrease its QED value.,Cc1cccc([C@@H](C[NH2+][C@H](C)c2cccnc2)N2CCOCC2)c1,0.8837177416963402
82235,Optimize the molecule O=C(Nc1cccc(C[S@](=O)c2ccccc2)c1)[C@H](O)c1ccccc1 to have a lower QED value.,O=C(Nc1cccc(C[S@](=O)c2ccccc2)c1)[C@H](O)c1ccccc1,0.7004267722333268
28296,Please modify the molecule C[C@@H]1CN(C(=O)c2ccon2)CC[C@H]1[NH3+] to increase its QED value.,C[C@@H]1CN(C(=O)c2ccon2)CC[C@H]1[NH3+],0.6952648238675967
117586,Please modify the molecule C=CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1CCOC to increase its QED value.,C=CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1CCOC,0.7856412969243972
124655,Modify the molecule Cc1ccc2nc(/C(C#N)=C/c3ccc(C)s3)[nH]c2c1 to have a lower QED value.,Cc1ccc2nc(/C(C#N)=C/c3ccc(C)s3)[nH]c2c1,0.7107318144030583
181086,Please optimize the molecule CCc1noc(-c2ccc(-n3cnc(C(=O)NCc4ccc(C(C)C)cc4)c3)nc2)n1 to have a lower QED value.,CCc1noc(-c2ccc(-n3cnc(C(=O)NCc4ccc(C(C)C)cc4)c3)nc2)n1,0.49001994114664504
205323,Please optimize the molecule N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2c1CCC2 to have a higher QED value.,N#Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2c1CCC2,0.5735193180662274
157301,Please optimize the molecule Cc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2c1c(=O)[nH]c(=O)n2C to have a higher QED value.,Cc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2c1c(=O)[nH]c(=O)n2C,0.8329265534431348
24337,Modify the molecule CC(=O)CNC(=O)[C@H](C)Sc1ccccn1 to have a higher QED value.,CC(=O)CNC(=O)[C@H](C)Sc1ccccn1,0.7847134235765424
230353,Optimize the molecule CCOC(=O)[C@H](Cl)NNc1ccccc1[N+](=O)[O-] to have a lower QED value.,CCOC(=O)[C@H](Cl)NNc1ccccc1[N+](=O)[O-],0.2690131057758312
112734,Modify the molecule CC[NH2+][C@H](Cc1nc(C(C)(C)C)cs1)c1cccc(C)n1 to have a lower QED value.,CC[NH2+][C@H](Cc1nc(C(C)(C)C)cs1)c1cccc(C)n1,0.9224287544814449
183472,Optimize the molecule Cc1cc([C@@H](Cl)[C@@H]2CCOC2)ccc1F to have a lower QED value.,Cc1cc([C@@H](Cl)[C@@H]2CCOC2)ccc1F,0.7049065904359756
162699,Modify the molecule CCOC(=O)C1CCN(c2ccc(N)cc2C(=O)OC)CC1 to have a higher QED value.,CCOC(=O)C1CCN(c2ccc(N)cc2C(=O)OC)CC1,0.6749225334178721
50865,Please modify the molecule O=C(NC1(C(=O)[O-])CCCCC1)c1ccncc1Cl to decrease its QED value.,O=C(NC1(C(=O)[O-])CCCCC1)c1ccncc1Cl,0.8929551440425669
169680,Please optimize the molecule CC(C)NC(=O)CC[NH+](C)[C@@H](C)Cc1ccsc1 to have a higher QED value.,CC(C)NC(=O)CC[NH+](C)[C@@H](C)Cc1ccsc1,0.7637082809630819
224276,Modify the molecule Cc1nc(NC(=O)c2cc3c([nH]c2=O)CCCC3)sc1-c1ccccc1 to increase its QED value.,Cc1nc(NC(=O)c2cc3c([nH]c2=O)CCCC3)sc1-c1ccccc1,0.7381781806986245
143758,Modify the molecule C[C@@H]1CCc2c(sc3ncn4c(SCc5ccc6c(c5)OCO6)nnc4c23)C1 to decrease its QED value.,C[C@@H]1CCc2c(sc3ncn4c(SCc5ccc6c(c5)OCO6)nnc4c23)C1,0.4640718013835252
129680,Optimize the molecule Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C/C3=NC=CC3)cc2)c(Br)c1 to have a higher QED value.,Cc1cc(Br)c(OCc2ccc(C(=O)N/N=C/C3=NC=CC3)cc2)c(Br)c1,0.44789647452676595
125493,Modify the molecule CCc1onc(C)c1NC(=O)CCCOc1cccc(C)c1 to have a higher QED value.,CCc1onc(C)c1NC(=O)CCCOc1cccc(C)c1,0.7928577979368129
146001,Please optimize the molecule C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O to have a lower QED value.,C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@H]2O,0.757169743555686
247169,Modify the molecule Cc1noc(C)c1C[C@@H](C)NC(=O)N(C)CCc1cccc2ccccc12 to decrease its QED value.,Cc1noc(C)c1C[C@@H](C)NC(=O)N(C)CCc1cccc2ccccc12,0.7099677900335825
167721,Please optimize the molecule CCc1nn(C)cc1CNC(=O)N1CCC(OC[C@H]2CCCCO2)CC1 to have a lower QED value.,CCc1nn(C)cc1CNC(=O)N1CCC(OC[C@H]2CCCCO2)CC1,0.8405221054737686
39882,Please optimize the molecule N#Cc1ccc(C(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1 to have a higher QED value.,N#Cc1ccc(C(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1,0.5145010125110551
244293,Modify the molecule COC(=O)CN1C(=O)/C(=N\NC(=O)COc2cc(C)c(Cl)c(C)c2)c2ccccc21 to decrease its QED value.,COC(=O)CN1C(=O)/C(=N\NC(=O)COc2cc(C)c(Cl)c(C)c2)c2ccccc21,0.5613056927628363
61772,Please optimize the molecule O=C1N=C(CSc2nncn2-c2ccccc2F)N=C2C=CS[C@@H]12 to have a higher QED value.,O=C1N=C(CSc2nncn2-c2ccccc2F)N=C2C=CS[C@@H]12,0.7845303423555747
182176,Modify the molecule CC1CC[NH+](Cc2c([O-])c(Cl)cc3c4c(c(=O)oc23)CCC4)CC1 to have a lower QED value.,CC1CC[NH+](Cc2c([O-])c(Cl)cc3c4c(c(=O)oc23)CCC4)CC1,0.8430673762217658
136292,Please modify the molecule O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccc(SC(F)F)cc1 to decrease its QED value.,O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccc(SC(F)F)cc1,0.7652823936707938
87551,Please modify the molecule NC(=S)N/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1 to increase its QED value.,NC(=S)N/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1,0.3925388667124968
98844,Please optimize the molecule CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O to have a lower QED value.,CCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O,0.5298148295339166
214877,Please modify the molecule CC(C)c1cc(=O)oc2cc(OCC(=O)NCCc3ccccc3)ccc12 to decrease its QED value.,CC(C)c1cc(=O)oc2cc(OCC(=O)NCCc3ccccc3)ccc12,0.6490373716206791
126721,Modify the molecule CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 to have a higher QED value.,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1,0.8120282725908966
3000,Modify the molecule CCCCN1C(=O)[C@@H]2[C@H](CCC(=O)[O-])N[C@]3(C(=O)Nc4c(CC)cccc43)[C@@H]2C1=O to increase its QED value.,CCCCN1C(=O)[C@@H]2[C@H](CCC(=O)[O-])N[C@]3(C(=O)Nc4c(CC)cccc43)[C@@H]2C1=O,0.6220419581507252
147252,Modify the molecule CC1CC[NH+](C[C@@H]2CCCN(C(=O)[C@@H]3CSC(=O)N3)C2)CC1 to decrease its QED value.,CC1CC[NH+](C[C@@H]2CCCN(C(=O)[C@@H]3CSC(=O)N3)C2)CC1,0.7876033471306626
15268,Please modify the molecule C[C@@H](Cc1cccs1)[NH2+][C@H](C)[C@@H](C)C(=O)[O-] to decrease its QED value.,C[C@@H](Cc1cccs1)[NH2+][C@H](C)[C@@H](C)C(=O)[O-],0.762970230290034
123636,Optimize the molecule Cc1nc(C[C@@]2([NH3+])C[C@@H](C)CC(C)(C)C2)sc1C to have a lower QED value.,Cc1nc(C[C@@]2([NH3+])C[C@@H](C)CC(C)(C)C2)sc1C,0.8784466855652524
208345,Please modify the molecule C[NH+](CCC1CCCCC1)Cc1nnc(-c2ccc(C#N)cc2)o1 to decrease its QED value.,C[NH+](CCC1CCCCC1)Cc1nnc(-c2ccc(C#N)cc2)o1,0.8862833859129751
139075,Modify the molecule C[C@H](C(N)=O)N1CC[NH+](CCC(=O)N[C@@H]2CCCc3ccccc32)CC1 to have a higher QED value.,C[C@H](C(N)=O)N1CC[NH+](CCC(=O)N[C@@H]2CCCc3ccccc32)CC1,0.6492512868629202
11709,Modify the molecule Cn1nc(C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)ccc1=O to have a lower QED value.,Cn1nc(C(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)ccc1=O,0.6168824070594848
148234,Modify the molecule COC(=O)c1ccc(CSc2ccc(-c3ccc(Br)cc3)nn2)o1 to have a lower QED value.,COC(=O)c1ccc(CSc2ccc(-c3ccc(Br)cc3)nn2)o1,0.4575206305591111
247088,Modify the molecule Cc1cc(N2CCOCC2)ccc1NC(=O)c1ccsc1 to increase its QED value.,Cc1cc(N2CCOCC2)ccc1NC(=O)c1ccsc1,0.946769903794239
122716,Optimize the molecule COc1ccc(N2C[C@H](C(=O)NCc3cc(-c4ccccn4)n(C)n3)CC2=O)cc1 to have a higher QED value.,COc1ccc(N2C[C@H](C(=O)NCc3cc(-c4ccccn4)n(C)n3)CC2=O)cc1,0.6788845197543503
206384,Modify the molecule Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Br to increase its QED value.,Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1Br,0.8362388685915371
67085,Modify the molecule CCn1cc(C(=O)Nc2cccc(-c3nc(C)cs3)c2)cn1 to decrease its QED value.,CCn1cc(C(=O)Nc2cccc(-c3nc(C)cs3)c2)cn1,0.8006545937090642
109369,Please optimize the molecule CCc1ccc([C@H](CO)NC(=O)[C@H](C)NC(=O)c2ccccc2)cc1 to have a lower QED value.,CCc1ccc([C@H](CO)NC(=O)[C@H](C)NC(=O)c2ccccc2)cc1,0.723048523726865
122872,Please optimize the molecule C[C@@H](OC(=O)c1ccsc1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 to have a lower QED value.,C[C@@H](OC(=O)c1ccsc1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21,0.805417227822557
206550,Please modify the molecule CCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1 to decrease its QED value.,CCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,0.691149950332297
66131,Please optimize the molecule C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1CCNC1=O to have a lower QED value.,C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1CCNC1=O,0.7528151715749364
246628,Optimize the molecule CC(=O)c1cccc(OC(=O)CCCc2c[nH]c3ccccc23)c1 to have a higher QED value.,CC(=O)c1cccc(OC(=O)CCCc2c[nH]c3ccccc23)c1,0.4182121746868866
183667,Please modify the molecule C=C(C)Cn1c(C[NH2+]C(C)(C)C)cc2ccccc21 to increase its QED value.,C=C(C)Cn1c(C[NH2+]C(C)(C)C)cc2ccccc21,0.8130718860605435
142035,Modify the molecule O=C(C1=CN=NC1)N1CCC([C@H]2CC[NH+](Cc3ccc(Cl)cc3)C2)CC1 to have a lower QED value.,O=C(C1=CN=NC1)N1CCC([C@H]2CC[NH+](Cc3ccc(Cl)cc3)C2)CC1,0.864784605706375
239924,Please modify the molecule COC(=O)[C@H](NC(=O)c1cccc(C)n1)c1ccc(F)cc1F to decrease its QED value.,COC(=O)[C@H](NC(=O)c1cccc(C)n1)c1ccc(F)cc1F,0.8779362035711911
147428,Modify the molecule N#Cc1ccc(N[C@H](c2ccccc2)c2cccc(F)c2)nc1 to decrease its QED value.,N#Cc1ccc(N[C@H](c2ccccc2)c2cccc(F)c2)nc1,0.781700006147823
93791,Please modify the molecule COC(=O)CCCNC(=O)N1C[C@@H](C)CC[C@H]1C to decrease its QED value.,COC(=O)CCCNC(=O)N1C[C@@H](C)CC[C@H]1C,0.615776370467065
22848,Please optimize the molecule CC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc1C to have a higher QED value.,CC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc1C,0.5760225972395576
26625,Please optimize the molecule CC(=O)c1c(C)[nH]c(C(=O)NC[C@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c1C to have a higher QED value.,CC(=O)c1c(C)[nH]c(C(=O)NC[C@H](c2c(F)cccc2Cl)[NH+]2CCCC2)c1C,0.64565555028893
127232,Please optimize the molecule CCc1n[nH]c(NC(=O)c2[nH]nc3c2C[C@@H](C)CC3)n1 to have a higher QED value.,CCc1n[nH]c(NC(=O)c2[nH]nc3c2C[C@@H](C)CC3)n1,0.7886915682410969
81574,Optimize the molecule CC1(C)CN(C(=O)[C@H]2CCCOC2)CC[S@]1=O to have a higher QED value.,CC1(C)CN(C(=O)[C@H]2CCCOC2)CC[S@]1=O,0.6990104065386272
88563,Please optimize the molecule CC[NH+](CC)C[C@H]1CCN(C(=O)Cn2nc([O-])c3ccccc3c2=O)C1 to have a lower QED value.,CC[NH+](CC)C[C@H]1CCN(C(=O)Cn2nc([O-])c3ccccc3c2=O)C1,0.7361470331164718
57945,Optimize the molecule CCc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1[N+](=O)[O-] to have a lower QED value.,CCc1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2)cc1[N+](=O)[O-],0.6228117924741039
176402,Please modify the molecule Cc1csc(CNC(=O)c2coc(COc3cccc(C(F)(F)F)c3)n2)n1 to decrease its QED value.,Cc1csc(CNC(=O)c2coc(COc3cccc(C(F)(F)F)c3)n2)n1,0.6811733901185115
104826,Optimize the molecule CC(C)CNC(=O)NCC[NH+]1CCc2sccc2C1 to have a lower QED value.,CC(C)CNC(=O)NCC[NH+]1CCc2sccc2C1,0.729242182961505
132238,Optimize the molecule Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(C[C@@H]2COc3ccccc3O2)n1 to have a higher QED value.,Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(C[C@@H]2COc3ccccc3O2)n1,0.3317983957283153
225754,Modify the molecule O=C(C[NH2+]C1CCCCC1)N1CCc2sccc2C1 to have a lower QED value.,O=C(C[NH2+]C1CCCCC1)N1CCc2sccc2C1,0.8948965902953366
41865,Please modify the molecule CC1(C)C(Cn2c(CCl)nc3ccc(Br)cc32)C1(C)C to decrease its QED value.,CC1(C)C(Cn2c(CCl)nc3ccc(Br)cc32)C1(C)C,0.690166134956077
74114,Optimize the molecule COC(=O)[C@@H](F)CN1CCN(CC[NH+]2[C@H](C)CC[C@H]2C)CC1 to have a higher QED value.,COC(=O)[C@@H](F)CN1CCN(CC[NH+]2[C@H](C)CC[C@H]2C)CC1,0.6750557509482293
127574,Please optimize the molecule CC1CC[NH+]([C@@H](C)CNC(=O)N(C)C[C@@H]2CCCO2)CC1 to have a lower QED value.,CC1CC[NH+]([C@@H](C)CNC(=O)N(C)C[C@@H]2CCCO2)CC1,0.7767796984298699
239041,Modify the molecule O=C(CCCOc1ccccc1)NC1CCC([NH+]2CCCCC2)CC1 to have a lower QED value.,O=C(CCCOc1ccccc1)NC1CCC([NH+]2CCCCC2)CC1,0.7451197265662717
208753,Please optimize the molecule CSCCOC(=O)c1ccc([N+](=O)[O-])cc1 to have a lower QED value.,CSCCOC(=O)c1ccc([N+](=O)[O-])cc1,0.3415738287304901
158976,Optimize the molecule COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)[NH2+]CC2 to have a higher QED value.,COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)[NH2+]CC2,0.9456787491907427
64327,Modify the molecule N#C[C@@H](C(=O)CCCOc1cccc(Cl)c1Cl)c1ccccn1 to decrease its QED value.,N#C[C@@H](C(=O)CCCOc1cccc(Cl)c1Cl)c1ccccn1,0.6942084838278094
37275,Modify the molecule CC(C)[C@H](C)NC(=O)c1cc2c(s1)-c1ccccc1OC2 to have a lower QED value.,CC(C)[C@H](C)NC(=O)c1cc2c(s1)-c1ccccc1OC2,0.9273027907947127
162214,Modify the molecule Cc1noc(-c2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)n1 to have a higher QED value.,Cc1noc(-c2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)n1,0.8737884952461451
237437,Modify the molecule C[C@@H]1CC([NH+]2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn34)C2)C[C@@H](C)O1 to have a lower QED value.,C[C@@H]1CC([NH+]2CCC[C@H](c3nnc4ccc(C(F)(F)F)cn34)C2)C[C@@H](C)O1,0.8666014206883716
136070,Please optimize the molecule CC(C)n1ncc2cc(CN3CC[NH+](C)CC3(C)C)c(Cl)nc21 to have a lower QED value.,CC(C)n1ncc2cc(CN3CC[NH+](C)CC3(C)C)c(Cl)nc21,0.8682453238121762
20813,Please modify the molecule O=C(NCc1ccnc(OCC2CC2)c1)[C@H]1CCCC[C@@H]1C(F)(F)F to decrease its QED value.,O=C(NCc1ccnc(OCC2CC2)c1)[C@H]1CCCC[C@@H]1C(F)(F)F,0.842162510752772
161385,Please modify the molecule CN(Cc1cnccn1)C(=O)c1c(Cl)cccc1Cl to decrease its QED value.,CN(Cc1cnccn1)C(=O)c1c(Cl)cccc1Cl,0.8741860894967262
129690,Please modify the molecule CCn1cc(C(=O)NCc2ccc(C(=O)OC)cc2)c2ccccc21 to decrease its QED value.,CCn1cc(C(=O)NCc2ccc(C(=O)OC)cc2)c2ccccc21,0.7267451727572946
32427,Optimize the molecule CCc1nc(CN(c2cccc(C#N)c2)S(C)(=O)=O)no1 to have a lower QED value.,CCc1nc(CN(c2cccc(C#N)c2)S(C)(=O)=O)no1,0.8288734168908024
141966,Modify the molecule CC[C@H](NC(=O)N[C@H](C)c1cccc(-n2ccnc2)c1)c1nc(C)cs1 to have a lower QED value.,CC[C@H](NC(=O)N[C@H](C)c1cccc(-n2ccnc2)c1)c1nc(C)cs1,0.685547377996255
148100,Modify the molecule [NH3+][C@@]1(CO)CCC[C@H]1CCn1cc(C(F)(F)F)cn1 to have a higher QED value.,[NH3+][C@@]1(CO)CCC[C@H]1CCn1cc(C(F)(F)F)cn1,0.8647655058398389
78246,Optimize the molecule CCc1nn(C)cc1/C=C(/C#N)C(=O)c1cc(C)cc(C)c1 to have a lower QED value.,CCc1nn(C)cc1/C=C(/C#N)C(=O)c1cc(C)cc(C)c1,0.493001175140639
275,Please optimize the molecule CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1C[C@H](C)S[C@H](C)C1 to have a higher QED value.,CC[NH2+][C@@H](C)c1cc(F)c(C)cc1N1C[C@H](C)S[C@H](C)C1,0.9216449465481172
38214,Please optimize the molecule COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccco3)n[nH]2)cc1 to have a lower QED value.,COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccco3)n[nH]2)cc1,0.5573526160407367
150394,Please optimize the molecule Cc1cc([C@H](C)NC(=O)c2scnc2C2CC2)c(C)o1 to have a lower QED value.,Cc1cc([C@H](C)NC(=O)c2scnc2C2CC2)c(C)o1,0.9332851077228089
124,Modify the molecule O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1 to increase its QED value.,O=C(Cn1nnn(-c2cccs2)c1=O)OC1CCCCC1,0.7970064310373419
48229,Modify the molecule O=C(NC[C@@H](O)c1cccs1)Nc1ccc(F)cc1 to decrease its QED value.,O=C(NC[C@@H](O)c1cccs1)Nc1ccc(F)cc1,0.8061237813932257
150668,Modify the molecule CCCCC[NH+](C[C@@H]1CSc2ccccc21)C(C)C to have a lower QED value.,CCCCC[NH+](C[C@@H]1CSc2ccccc21)C(C)C,0.7494311848625587
110495,Modify the molecule CC(=O)NCCc1ccccc1 to have a higher QED value.,CC(=O)NCCc1ccccc1,0.7159421298545312
154610,Please optimize the molecule O=C(OCc1ccccc1F)[C@H]1CCCN1S(=O)(=O)c1ccccc1 to have a higher QED value.,O=C(OCc1ccccc1F)[C@H]1CCCN1S(=O)(=O)c1ccccc1,0.7665145308443874
51749,Modify the molecule Cc1cc(C(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)ccc1F to have a lower QED value.,Cc1cc(C(=O)N[C@H]2C=C[C@H](C(=O)[O-])C2)ccc1F,0.8090840711763422
62712,Optimize the molecule COc1ccc(NC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1OC to have a lower QED value.,COc1ccc(NC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1OC,0.8593884006646814
176476,Modify the molecule O=C(NCc1ccccc1Cl)c1ccc(Cn2cnc3ccccc32)o1 to have a higher QED value.,O=C(NCc1ccccc1Cl)c1ccc(Cn2cnc3ccccc32)o1,0.5744709476512495
148205,Modify the molecule CS(=O)(=O)[C@H]1CCC[C@@]12CC[NH2+]C[C@@H]2Cc1ccccc1 to have a lower QED value.,CS(=O)(=O)[C@H]1CCC[C@@]12CC[NH2+]C[C@@H]2Cc1ccccc1,0.9173894680767257
92641,Modify the molecule CCc1ccc(N/C(=N/c2cccc(OC)c2)[n+]2sc(C)cc2N)cc1 to have a lower QED value.,CCc1ccc(N/C(=N/c2cccc(OC)c2)[n+]2sc(C)cc2N)cc1,0.4136746849708457
243523,Please modify the molecule CCCC[C@@H](Cc1cccc(F)c1F)[NH2+]C(C)C to increase its QED value.,CCCC[C@@H](Cc1cccc(F)c1F)[NH2+]C(C)C,0.7719826724884711
4856,Please optimize the molecule Cc1cc(F)ccc1CCNC(=O)CCNS(C)(=O)=O to have a higher QED value.,Cc1cc(F)ccc1CCNC(=O)CCNS(C)(=O)=O,0.7795813266492448
76155,Modify the molecule C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NC(C)(C)CC(=O)[O-])CC2 to have a lower QED value.,C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)NC(C)(C)CC(=O)[O-])CC2,0.6525076533265735
26476,Optimize the molecule CCC(CC)NC(=O)[C@@H](C)N1CCO[C@H](C(N)=S)C1 to have a lower QED value.,CCC(CC)NC(=O)[C@@H](C)N1CCO[C@H](C(N)=S)C1,0.7028056833388092
87600,Optimize the molecule N#Cc1cc(COc2ccc(CC[NH3+])nc2)ccn1 to have a higher QED value.,N#Cc1cc(COc2ccc(CC[NH3+])nc2)ccn1,0.8521242911541699
181414,Please modify the molecule CC(=O)N[C@@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Oc1ccc([N+](=O)[O-])cc1 to decrease its QED value.,CC(=O)N[C@@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@H]2O[C@@H]1Oc1ccc([N+](=O)[O-])cc1,0.5754403207563857
244923,Modify the molecule Cc1cccc2nc(CS(=O)(=O)Cc3ccc(F)cc3)cc(=O)n12 to have a lower QED value.,Cc1cccc2nc(CS(=O)(=O)Cc3ccc(F)cc3)cc(=O)n12,0.726593667052651
133397,Modify the molecule [NH3+]C1(CCN2CCO[C@H]3CCCC[C@@H]32)CCC1 to decrease its QED value.,[NH3+]C1(CCN2CCO[C@H]3CCCC[C@@H]32)CCC1,0.8032995508808021
90179,Optimize the molecule O=C(Nc1ccc(Br)cn1)C1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1 to have a higher QED value.,O=C(Nc1ccc(Br)cn1)C1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)CC1,0.5697717593010997
7713,Please modify the molecule C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)n1cnc2ccccc2c1=O to increase its QED value.,C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)n1cnc2ccccc2c1=O,0.755425373945483
202954,Please optimize the molecule COc1cccc(S[C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1 to have a higher QED value.,COc1cccc(S[C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1,0.8372587955781254
193329,Modify the molecule C[C@@H](CCc1cccn1C)NC(=O)N1CCN(C(=O)c2ccncc2)CC1 to have a lower QED value.,C[C@@H](CCc1cccn1C)NC(=O)N1CCN(C(=O)c2ccncc2)CC1,0.8751929647612646
201717,Modify the molecule COc1ccccc1N1CCN(C(=O)Cn2c(C)cc(=O)n3nc(-c4ccccc4)nc23)CC1 to increase its QED value.,COc1ccccc1N1CCN(C(=O)Cn2c(C)cc(=O)n3nc(-c4ccccc4)nc23)CC1,0.456048527758717
213983,Please modify the molecule C[NH2+]CCC(=O)N1CCCCCC1 to increase its QED value.,C[NH2+]CCC(=O)N1CCCCCC1,0.658578550502513
137010,Please optimize the molecule COc1ccnc(NC(=O)[C@H]2COc3ccccc32)c1 to have a higher QED value.,COc1ccnc(NC(=O)[C@H]2COc3ccccc32)c1,0.9284997431349853
190610,Optimize the molecule CC1(C)Cc2sc3c(=O)n(Cc4ccccc4)cnc3c2CO1 to have a lower QED value.,CC1(C)Cc2sc3c(=O)n(Cc4ccccc4)cnc3c2CO1,0.7251881411409081
230704,Please optimize the molecule CCc1ccc([C@@H](C)Nc2ncc([N+](=O)[O-])cc2Br)cc1 to have a lower QED value.,CCc1ccc([C@@H](C)Nc2ncc([N+](=O)[O-])cc2Br)cc1,0.6373412521345503
143441,Modify the molecule Cc1nnc(C[NH+](C)Cc2cccc(C(F)(F)F)c2)o1 to decrease its QED value.,Cc1nnc(C[NH+](C)Cc2cccc(C(F)(F)F)c2)o1,0.9283919909455453
199268,Optimize the molecule CN(C)c1cccc(C(=O)N2CCC([NH+]3CCc4ccccc4[C@H]3CC(=O)N3CCOCC3)CC2)c1 to have a higher QED value.,CN(C)c1cccc(C(=O)N2CCC([NH+]3CCc4ccccc4[C@H]3CC(=O)N3CCOCC3)CC2)c1,0.6931216955849301
33497,Modify the molecule NC(=O)c1cc(Cl)ccc1O[C@H]1CCC[C@H]([NH3+])C1 to decrease its QED value.,NC(=O)c1cc(Cl)ccc1O[C@H]1CCC[C@H]([NH3+])C1,0.8690926645025985
173300,Please modify the molecule CCn1nccc1C(=O)N[C@@H](C)c1ccc(OC)cc1 to increase its QED value.,CCn1nccc1C(=O)N[C@@H](C)c1ccc(OC)cc1,0.9097633182169472
190701,Modify the molecule O=C(c1cc2c(cc1O)OCO2)N1CC[C@H]2CCCC[C@H]21 to decrease its QED value.,O=C(c1cc2c(cc1O)OCO2)N1CC[C@H]2CCCC[C@H]21,0.8627784684876748
151609,Please modify the molecule Cn1ccnc1[C@@H](Nc1ncnc2c1cnn2C)c1cccc(F)c1 to decrease its QED value.,Cn1ccnc1[C@@H](Nc1ncnc2c1cnn2C)c1cccc(F)c1,0.619074367287986
189380,Modify the molecule CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)c1cc(C2CC2)[nH]n1 to have a lower QED value.,CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=O)c1cc(C2CC2)[nH]n1,0.8912636524296341
244750,Optimize the molecule Cc1nn(C)c(Cn2ccc([C@@H](O)C3CC3)c2)c1Cl to have a lower QED value.,Cc1nn(C)c(Cn2ccc([C@@H](O)C3CC3)c2)c1Cl,0.9349908731940162
247106,Please optimize the molecule O=C([O-])[C@@H](Cc1ccccc1)[P@@](=O)([O-])C[NH+]1CCOCC1 to have a higher QED value.,O=C([O-])[C@@H](Cc1ccccc1)[P@@](=O)([O-])C[NH+]1CCOCC1,0.6050561351197343
46800,Optimize the molecule COc1cccc2c1OC[C@@H](C(=O)NCCCn1nc(C)nc1C)C2 to have a higher QED value.,COc1cccc2c1OC[C@@H](C(=O)NCCCn1nc(C)nc1C)C2,0.806554308724372
28857,Please modify the molecule COCC[NH+](C)Cc1ccnc(N)c1 to decrease its QED value.,COCC[NH+](C)Cc1ccnc(N)c1,0.6561753090813165
25712,Please modify the molecule COc1ccc([C@@H](N[C@H]2CC[NH+]3CCC[C@@H]3C2)c2ccccc2Cl)cc1 to increase its QED value.,COc1ccc([C@@H](N[C@H]2CC[NH+]3CCC[C@@H]3C2)c2ccccc2Cl)cc1,0.8433370011132638
218851,Please modify the molecule O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1cc(F)ccc1F to decrease its QED value.,O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1cc(F)ccc1F,0.5655464868909701
236364,Please optimize the molecule CC(C)c1nc2cc(NC(=O)CSc3nncs3)ccc2o1 to have a lower QED value.,CC(C)c1nc2cc(NC(=O)CSc3nncs3)ccc2o1,0.7189059612414934
41286,Optimize the molecule Cc1cccc(OC[C@@H](C)[NH2+][C@H](C)c2cccnc2)c1 to have a lower QED value.,Cc1cccc(OC[C@@H](C)[NH2+][C@H](C)c2cccnc2)c1,0.876358063126511
238833,Please modify the molecule CC[C@H](Cn1nnn(-c2ccccc2)c1=O)NC(=O)c1cnsc1 to decrease its QED value.,CC[C@H](Cn1nnn(-c2ccccc2)c1=O)NC(=O)c1cnsc1,0.722290122685692
179999,Modify the molecule Cc1ccc(-n2nnnc2SCC(=O)NCCc2ccccc2)cc1C to decrease its QED value.,Cc1ccc(-n2nnnc2SCC(=O)NCCc2ccccc2)cc1C,0.6502175654572607
38674,Please optimize the molecule C[C@@H]([NH2+][C@@H]1CC[C@H]([NH+](C)C)C1)[C@H](C)c1ccccc1 to have a lower QED value.,C[C@@H]([NH2+][C@@H]1CC[C@H]([NH+](C)C)C1)[C@H](C)c1ccccc1,0.783517639178574
21108,Optimize the molecule C/[NH+]=C(/NCc1ccnn1C)NCC1([NH+]2CCCCC2)CCCCC1 to have a higher QED value.,C/[NH+]=C(/NCc1ccnn1C)NCC1([NH+]2CCCCC2)CCCCC1,0.40519126845437486
80033,Optimize the molecule Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CC1CC[NH+](C(C)C)CC1 to have a lower QED value.,Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CC1CC[NH+](C(C)C)CC1,0.7744214672774257
80877,Please modify the molecule CN(CC[NH+]1CCCC1)Cc1ccc(C[NH3+])cn1 to decrease its QED value.,CN(CC[NH+]1CCCC1)Cc1ccc(C[NH3+])cn1,0.675645207671082
69758,Please optimize the molecule CC(=O)Oc1ccc(C(C)c2ccc(OC(C)=O)cc2)cc1 to have a lower QED value.,CC(=O)Oc1ccc(C(C)c2ccc(OC(C)=O)cc2)cc1,0.6378558444139806
127097,Please modify the molecule COc1ccc(/C=N/Nc2nnc(SCC(C)C)[nH]2)cc1 to decrease its QED value.,COc1ccc(/C=N/Nc2nnc(SCC(C)C)[nH]2)cc1,0.4670695656629821
228109,Please optimize the molecule CCc1ccc(C[C@H](O)C(C)C)nc1 to have a lower QED value.,CCc1ccc(C[C@H](O)C(C)C)nc1,0.7948976054262594
1510,Modify the molecule CCc1nc(CN2CC[NH+](Cc3cc(Cl)c(OC)c(OC)c3)CC2)no1 to have a higher QED value.,CCc1nc(CN2CC[NH+](Cc3cc(Cl)c(OC)c(OC)c3)CC2)no1,0.777203797991611
63570,Modify the molecule O=C(Nc1c(-c2ccc(Cl)cc2)nc2ncccn12)c1cccs1 to have a lower QED value.,O=C(Nc1c(-c2ccc(Cl)cc2)nc2ncccn12)c1cccs1,0.5941821535470739
68647,Optimize the molecule C=C(C)C[NH+](CC)CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 to have a lower QED value.,C=C(C)C[NH+](CC)CC(=O)N1CCN([C@@H](C#N)C(C)C)CC1,0.6818288683156333
12703,Please modify the molecule Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)Nc1ccnn1C(C)C to increase its QED value.,Cc1nc(C(C)(C)c2ccccc2)sc1C(=O)Nc1ccnn1C(C)C,0.7030743486024968
67685,Please modify the molecule Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1C to increase its QED value.,Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2[C@@H]3C[C@@H]4OC(=O)[C@@H]2[C@@H]4C3)c1C,0.7552318976009128
182586,Modify the molecule CNC(=O)COc1ccc(NC(=O)/C=C/C(C)(C)C)cc1 to have a higher QED value.,CNC(=O)COc1ccc(NC(=O)/C=C/C(C)(C)C)cc1,0.8179949968649023
201491,Please modify the molecule COc1cccc(C(=O)/N=c2/sc3c(C)ccc(OC)c3n2C)c1 to decrease its QED value.,COc1cccc(C(=O)/N=c2/sc3c(C)ccc(OC)c3n2C)c1,0.7336982785030475
139106,Modify the molecule Cc1noc(NC(=O)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-] to have a higher QED value.,Cc1noc(NC(=O)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-],0.69263538335016
79325,Please modify the molecule CCC[C@H](/C([O-])=N/S(=O)(=O)c1ccc(OC)cc1)c1ccccc1 to increase its QED value.,CCC[C@H](/C([O-])=N/S(=O)(=O)c1ccc(OC)cc1)c1ccccc1,0.570266698420657
162483,Modify the molecule COc1ccc([C@H]2NCC[NH+]=C2NC(C)(C)C)cc1 to have a higher QED value.,COc1ccc([C@H]2NCC[NH+]=C2NC(C)(C)C)cc1,0.7137889417161836
83498,Modify the molecule O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1COc2ccccc2O1 to have a higher QED value.,O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1COc2ccccc2O1,0.7940071196969322
153097,Please modify the molecule C[C@@H]1CCC[C@@H](NC(=O)NCCCCn2cnnc2)[C@@H]1C to increase its QED value.,C[C@@H]1CCC[C@@H](NC(=O)NCCCCn2cnnc2)[C@@H]1C,0.7896892570325724
76650,Optimize the molecule CC(C)N(Cc1cccs1)[C@]1(C[NH3+])CS[C@@H](C)C1 to have a lower QED value.,CC(C)N(Cc1cccs1)[C@]1(C[NH3+])CS[C@@H](C)C1,0.9007863051322198
243312,Please optimize the molecule Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+]1CCCC1)C2 to have a lower QED value.,Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+]1CCCC1)C2,0.8775454485401734
159260,Optimize the molecule CCCCNC(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1 to have a lower QED value.,CCCCNC(=O)N1CCN(CCNC(=O)c2ccccc2F)CC1,0.7356673381412213
45090,Please optimize the molecule O=C(NCCc1cccs1)NC[C@H]1CCC[C@@H](O)C1 to have a lower QED value.,O=C(NCCc1cccs1)NC[C@H]1CCC[C@@H](O)C1,0.7746268030854241
56953,Please modify the molecule CC[C@@H](C)Nc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc2c(c1)OCCO2 to decrease its QED value.,CC[C@@H](C)Nc1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccc2c(c1)OCCO2,0.6211253856257428
97285,Modify the molecule CC[C@@H](CCO)Nc1cc(Br)cc(F)c1C(N)=O to have a higher QED value.,CC[C@@H](CCO)Nc1cc(Br)cc(F)c1C(N)=O,0.7527335893877716
86934,Modify the molecule Cc1ccc(O)c([C@@H](CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1 to have a higher QED value.,Cc1ccc(O)c([C@@H](CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)c1,0.6427343398170329
160479,Modify the molecule CC(C)c1nc2cc(NC(=O)C(=O)NC[C@H]3CCC[C@H](C)C3)ccc2o1 to increase its QED value.,CC(C)c1nc2cc(NC(=O)C(=O)NC[C@H]3CCC[C@H](C)C3)ccc2o1,0.814565979770001
121470,Modify the molecule CCN(C)C(=O)N1C[C@@H](C)[NH2+]C[C@H]1C to have a lower QED value.,CCN(C)C(=O)N1C[C@@H](C)[NH2+]C[C@H]1C,0.6208576890542935
189088,Please modify the molecule Nc1ccc2nc(NC[C@H]3CCCC[C@@H]3O)oc2c1 to decrease its QED value.,Nc1ccc2nc(NC[C@H]3CCCC[C@@H]3O)oc2c1,0.7386154944021759
127523,Modify the molecule CCCc1ncc(C(=O)Nc2cnc(Cl)c(C)c2)s1 to decrease its QED value.,CCCc1ncc(C(=O)Nc2cnc(Cl)c(C)c2)s1,0.8749972273212459
155526,Modify the molecule Cc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)c(F)c1 to decrease its QED value.,Cc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)c(F)c1,0.5874431133771435
74582,Please optimize the molecule CCOc1ccc(C(=O)N[C@H]2CC[NH+](CCN3CCOCC3)C2)cc1 to have a lower QED value.,CCOc1ccc(C(=O)N[C@H]2CC[NH+](CCN3CCOCC3)C2)cc1,0.7169328674343322
241041,Optimize the molecule CC[C@H](NC(=O)c1cc2c(cc1Cl)OCCO2)c1ccccc1 to have a higher QED value.,CC[C@H](NC(=O)c1cc2c(cc1Cl)OCCO2)c1ccccc1,0.9210319567961353
40132,Modify the molecule CC(=O)Nc1ccc(OC(=O)[C@H](C)Oc2ccc(Cl)c(Cl)c2)cc1 to have a higher QED value.,CC(=O)Nc1ccc(OC(=O)[C@H](C)Oc2ccc(Cl)c(Cl)c2)cc1,0.6305199995457438
8316,Please optimize the molecule C[C@@H]1CCCN(c2ncnc3c2[nH]c2ccc(F)cc23)C1 to have a higher QED value.,C[C@@H]1CCCN(c2ncnc3c2[nH]c2ccc(F)cc23)C1,0.7437093394421714
236157,Modify the molecule Cc1cccc(NC(=S)N(Cc2ccco2)C[C@H]2CCCO2)c1Cl to have a higher QED value.,Cc1cccc(NC(=S)N(Cc2ccco2)C[C@H]2CCCO2)c1Cl,0.7834101012243578
73654,Modify the molecule Cc1ccsc1CN(C)C(=O)NC[C@H](C)C(=O)OC(C)C to increase its QED value.,Cc1ccsc1CN(C)C(=O)NC[C@H](C)C(=O)OC(C)C,0.8217717109604802
205216,Please optimize the molecule Cc1cc(NC(=O)C(=O)NCC[NH3+])n(C)n1 to have a lower QED value.,Cc1cc(NC(=O)C(=O)NCC[NH3+])n(C)n1,0.5204139436804113
174295,Optimize the molecule O=C(CCCCl)Nc1nnc(-c2ccc(Cl)cc2Cl)s1 to have a lower QED value.,O=C(CCCCl)Nc1nnc(-c2ccc(Cl)cc2Cl)s1,0.8094417398475493
65696,Modify the molecule O=C(Nc1cccc(CCc2ccncc2)c1)c1ccco1 to have a higher QED value.,O=C(Nc1cccc(CCc2ccncc2)c1)c1ccco1,0.7795595930240057
95114,Optimize the molecule CCOc1cccc(CC(=O)NCCc2ccc[nH]2)c1 to have a lower QED value.,CCOc1cccc(CC(=O)NCCc2ccc[nH]2)c1,0.8123993347664467
83853,Please modify the molecule COc1ccccc1-n1cnnc1SCC(=O)c1ccc(C(C)C)cc1 to increase its QED value.,COc1ccccc1-n1cnnc1SCC(=O)c1ccc(C(C)C)cc1,0.45824785471334545
235871,Please modify the molecule O=C(NCc1ccc(Cl)cc1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 to increase its QED value.,O=C(NCc1ccc(Cl)cc1)c1ccc(Oc2nccnc2N2CCOCC2)cc1,0.6499720695655042
55385,Please modify the molecule CCCCOC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O to decrease its QED value.,CCCCOC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O,0.5699820241238005
78553,Modify the molecule CSc1nc2nnc(C(=O)[O-])c([O-])n2n1 to have a higher QED value.,CSc1nc2nnc(C(=O)[O-])c([O-])n2n1,0.5221355954209507
132538,Please modify the molecule Cc1ccc(OCC(=O)N[C@H](C)C(C)C)cc1 to decrease its QED value.,Cc1ccc(OCC(=O)N[C@H](C)C(C)C)cc1,0.8513581586056751
16199,Modify the molecule COc1cc(NC(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)cc(OC)c1 to have a higher QED value.,COc1cc(NC(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)cc(OC)c1,0.537575899363506
245028,Optimize the molecule CCc1ccc(CN(C)C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1 to have a higher QED value.,CCc1ccc(CN(C)C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1,0.8522149349572277
235251,Modify the molecule CCC(C)(C)NC(=O)c1ccc(Cn2cccn2)o1 to increase its QED value.,CCC(C)(C)NC(=O)c1ccc(Cn2cccn2)o1,0.8989018560152724
198769,Modify the molecule CC[C@@H](NC(=O)N(C)Cc1ccc(OC)c(O)c1)c1ccc(C)c(F)c1 to have a lower QED value.,CC[C@@H](NC(=O)N(C)Cc1ccc(OC)c(O)c1)c1ccc(C)c(F)c1,0.8137603517346629
1545,Modify the molecule Nc1ccc2c(c1)CC[C@H]2Nc1ccc(I)cc1 to have a lower QED value.,Nc1ccc2c(c1)CC[C@H]2Nc1ccc(I)cc1,0.6353670359161351
101868,Please modify the molecule O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1 to increase its QED value.,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1,0.9429679988654853
123142,Please modify the molecule O=C(/C=C/c1ccco1)Oc1ccc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1 to increase its QED value.,O=C(/C=C/c1ccco1)Oc1ccc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1,0.36351629361947546
247165,Please optimize the molecule C[NH+](C)CCNS(=O)(=O)C1=CN=C([C@H]2NN[C@H](c3ccc(F)cc3)O2)C1 to have a higher QED value.,C[NH+](C)CCNS(=O)(=O)C1=CN=C([C@H]2NN[C@H](c3ccc(F)cc3)O2)C1,0.48497820595596763
14089,Please modify the molecule O=C([O-])[C@@H]1CC2(CCN(C(=O)CCCn3cc[nH+]c3)CC2)C[NH2+]1 to decrease its QED value.,O=C([O-])[C@@H]1CC2(CCN(C(=O)CCCn3cc[nH+]c3)CC2)C[NH2+]1,0.6650468426365017
236928,Please modify the molecule CO[C@@H](C)C(=O)Nc1ccc(F)c(NC(C)=O)c1 to increase its QED value.,CO[C@@H](C)C(=O)Nc1ccc(F)c(NC(C)=O)c1,0.8598703276702816
234378,Please modify the molecule Cc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)[C@H]3CCCCN3S(C)(=O)=O)nc12 to increase its QED value.,Cc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)[C@H]3CCCCN3S(C)(=O)=O)nc12,0.6972533720379894
79455,Please optimize the molecule CCNC(=O)c1cc(Cl)ccc1NC(=O)c1scnc1C1CC1 to have a higher QED value.,CCNC(=O)c1cc(Cl)ccc1NC(=O)c1scnc1C1CC1,0.8645878118952801
112498,Modify the molecule CCn1cc([C@@H]2Nc3ccccc3C(=O)N2CCc2ccccc2)cn1 to increase its QED value.,CCn1cc([C@@H]2Nc3ccccc3C(=O)N2CCc2ccccc2)cn1,0.7660573405183625
202483,Modify the molecule O=C(c1cccnc1)N1CCN(S(=O)(=O)CC2CCC2)CC1 to decrease its QED value.,O=C(c1cccnc1)N1CCN(S(=O)(=O)CC2CCC2)CC1,0.8276691374692182
92612,Please optimize the molecule N#CN(Cc1ccc(Cl)cc1)c1nccc(-c2ccccc2)n1 to have a lower QED value.,N#CN(Cc1ccc(Cl)cc1)c1nccc(-c2ccccc2)n1,0.5314416324372618
136934,Optimize the molecule CCc1cc2c(C)cc(=O)oc2c(C[NH+](C)Cc2ccc3c(c2)OCCO3)c1O to have a lower QED value.,CCc1cc2c(C)cc(=O)oc2c(C[NH+](C)Cc2ccc3c(c2)OCCO3)c1O,0.6480123784220326
244230,Modify the molecule COC(=O)[C@H](CO)Nc1nc(Br)cs1 to increase its QED value.,COC(=O)[C@H](CO)Nc1nc(Br)cs1,0.8005874184932585
107451,Optimize the molecule COc1ccc(C[S@](=O)[C@@H](C)C(=O)N(C)c2ccccc2)c(Cl)c1 to have a higher QED value.,COc1ccc(C[S@](=O)[C@@H](C)C(=O)N(C)c2ccccc2)c(Cl)c1,0.7845685987530289
99501,Please optimize the molecule CCc1nc(-c2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c(C)s2)no1 to have a higher QED value.,CCc1nc(-c2cc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c(C)s2)no1,0.6781108678033387
14540,Please modify the molecule CCCNC(=S)NC(=O)CCc1ccccc1Cl to decrease its QED value.,CCCNC(=S)NC(=O)CCc1ccccc1Cl,0.8170378561327417
83486,Optimize the molecule COc1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc3ccn(C)c3c2)cc1 to have a higher QED value.,COc1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccc3ccn(C)c3c2)cc1,0.6013790784582299
227152,Modify the molecule CCC[C@H](C)N(C)C(=O)N[C@H](C)c1nncn1C to decrease its QED value.,CCC[C@H](C)N(C)C(=O)N[C@H](C)c1nncn1C,0.8684844303124215
159189,Optimize the molecule N#C[C@@H]1C(=N)C(C#N)(C#N)[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)[C@H]2CCCC=C12 to have a lower QED value.,N#C[C@@H]1C(=N)C(C#N)(C#N)[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)[C@H]2CCCC=C12,0.6237405758967074
226145,Optimize the molecule C=CCNc1ccc(C(=O)Nc2ccccc2)nn1 to have a lower QED value.,C=CCNc1ccc(C(=O)Nc2ccccc2)nn1,0.8035252620953307
90626,Please modify the molecule Cc1ccc2cc(COC(=O)CNC(=O)C3CCCCC3)c(Cl)nc2c1C to increase its QED value.,Cc1ccc2cc(COC(=O)CNC(=O)C3CCCCC3)c(Cl)nc2c1C,0.6138782026484284
112250,Modify the molecule O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1N1CCCCC1 to have a higher QED value.,O=[N+]([O-])c1cc(S(=O)(=O)c2ccccc2)ccc1N1CCCCC1,0.6257925524502859
182374,Please optimize the molecule O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1cccc(O)c1 to have a lower QED value.,O=C([O-])[C@@H]1CCCC[C@H]1C(=O)Nc1cccc(O)c1,0.8460438099671865
49247,Modify the molecule CCc1cccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21 to have a higher QED value.,CCc1cccc2c1NC(=O)[C@]21N[C@@H]([C@@H](C)O)[C@H]2C(=O)N(CCOC)C(=O)[C@H]21,0.6139509474788171
221964,Please optimize the molecule O=C(NCCCO)N[C@H](c1ccccc1)C1CCCCC1 to have a higher QED value.,O=C(NCCCO)N[C@H](c1ccccc1)C1CCCCC1,0.7053243665398372
35576,Modify the molecule CC[C@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1cncc(C)c1 to increase its QED value.,CC[C@H]1CCCCN1C(=O)[C@@H](C)OC(=O)c1cncc(C)c1,0.8025309530767244
182352,Modify the molecule Cc1cccc(C)c1O[C@@H](C)C(=O)Nc1cccc(C(N)=O)c1 to have a lower QED value.,Cc1cccc(C)c1O[C@@H](C)C(=O)Nc1cccc(C(N)=O)c1,0.8904243963485131
64326,Please modify the molecule COc1ccc(N2CCN(C(=O)c3ccnnc3C)CC2)cc1 to increase its QED value.,COc1ccc(N2CCN(C(=O)c3ccnnc3C)CC2)cc1,0.8641023721669473
237960,Please modify the molecule Cc1ccc(N2CCN(C(=O)Cn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)C[C@H]2C)cc1 to decrease its QED value.,Cc1ccc(N2CCN(C(=O)Cn3c(=O)oc4cc(S(=O)(=O)N5CCCC5)ccc43)C[C@H]2C)cc1,0.5362086068332785
145037,Please optimize the molecule COc1ccc2sc(OC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc2c1 to have a higher QED value.,COc1ccc2sc(OC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc2c1,0.5279957328169966
228330,Optimize the molecule CN(C)C(=O)c1ccccc1NC(=O)c1ccc(Cl)o1 to have a higher QED value.,CN(C)C(=O)c1ccccc1NC(=O)c1ccc(Cl)o1,0.9459203961142136
106323,Modify the molecule C[NH+](C)C[C@H]1COc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C to decrease its QED value.,C[NH+](C)C[C@H]1COc2ccccc2CN1C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C,0.7216905598349919
96187,Optimize the molecule Cc1cc(C)c2c(C(=O)N3CCc4nnc(CNC(=O)c5cccc(F)c5)n4CC3)cc(C)nc2c1 to have a higher QED value.,Cc1cc(C)c2c(C(=O)N3CCc4nnc(CNC(=O)c5cccc(F)c5)n4CC3)cc(C)nc2c1,0.47655371247302053
229183,Please optimize the molecule Cc1n[nH]c(C)c1CCOC(=O)[C@H](C)c1c(C)noc1C to have a higher QED value.,Cc1n[nH]c(C)c1CCOC(=O)[C@H](C)c1c(C)noc1C,0.8560212861895227
141952,Modify the molecule CNc1cccc(COc2cncc(Cl)c2)[nH+]1 to decrease its QED value.,CNc1cccc(COc2cncc(Cl)c2)[nH+]1,0.9048234530265975
146073,Optimize the molecule CCCC[C@H](NC(=O)N1CCC(C)(C)C1)C(=O)[O-] to have a lower QED value.,CCCC[C@H](NC(=O)N1CCC(C)(C)C1)C(=O)[O-],0.787076796100148
28233,Optimize the molecule CCC[NH2+]CC(C)(C)COc1cccc(C)c1C to have a higher QED value.,CCC[NH2+]CC(C)(C)COc1cccc(C)c1C,0.7397781724571242
165506,Modify the molecule CN1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)Cc2ccccc21 to have a higher QED value.,CN1CCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)Cc2ccccc21,0.6758416549836831
9996,Please optimize the molecule C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC1 to have a higher QED value.,C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC1,0.8574278873481932
199243,Please optimize the molecule N#Cc1nc(-c2ccccc2)c(-c2ccccc2)nc1Cl to have a higher QED value.,N#Cc1nc(-c2ccccc2)c(-c2ccccc2)nc1Cl,0.7056354655663525
32639,Modify the molecule [NH3+]Cc1cccc(NC(=O)Cc2c(F)cccc2F)c1 to have a higher QED value.,[NH3+]Cc1cccc(NC(=O)Cc2c(F)cccc2F)c1,0.8806237108937173
200324,Modify the molecule C=CCN1C(=O)/C(=C\c2ccco2)C(=O)NC1=S to have a lower QED value.,C=CCN1C(=O)/C(=C\c2ccco2)C(=O)NC1=S,0.38322599330211754
7676,Modify the molecule Cn1nc([C@H]2CCCN(C(=O)CSc3ncccn3)C2)n(-c2ccccc2)c1=O to have a lower QED value.,Cn1nc([C@H]2CCCN(C(=O)CSc3ncccn3)C2)n(-c2ccccc2)c1=O,0.47143878718706866
173602,Modify the molecule Cc1ccc([C@@H](C)NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1F to increase its QED value.,Cc1ccc([C@@H](C)NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1F,0.8580275039952481
239236,Please optimize the molecule Cc1csc(NC(=O)CCSc2ccccn2)n1 to have a lower QED value.,Cc1csc(NC(=O)CCSc2ccccn2)n1,0.8549242320217121
133993,Modify the molecule CCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C#N)cc1 to have a higher QED value.,CCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C#N)cc1,0.8513692387929973
2224,Optimize the molecule C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3ccoc3)CC2)C1 to have a lower QED value.,C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3ccoc3)CC2)C1,0.9122744034143828
143555,Please modify the molecule CCc1c(C(=O)N[C@@H](C(N)=O)[C@@H](C)CC)[nH]c(C)c1C(C)=O to decrease its QED value.,CCc1c(C(=O)N[C@@H](C(N)=O)[C@@H](C)CC)[nH]c(C)c1C(C)=O,0.6677476848901608
228198,Please modify the molecule CCn1nc(C)c(CN2CCO[C@H](CC(=O)OC)C2)c1C to decrease its QED value.,CCn1nc(C)c(CN2CCO[C@H](CC(=O)OC)C2)c1C,0.7660753299515712
12147,Optimize the molecule O=S(=O)(/C=C/c1ccccc1)Nc1cccc(-c2cn3ccsc3n2)c1 to have a lower QED value.,O=S(=O)(/C=C/c1ccccc1)Nc1cccc(-c2cn3ccsc3n2)c1,0.5544792846292407
51818,Optimize the molecule Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)c1 to have a higher QED value.,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccco2)CC3)c1,0.7253284100401207
11996,Please modify the molecule O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Cl)c(Cl)c1 to decrease its QED value.,O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1ccc(Cl)c(Cl)c1,0.6231924933884854
41406,Optimize the molecule COC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OC)c(OC)c1 to have a lower QED value.,COC(=O)[C@H]1Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OC)c(OC)c1,0.506658918962683
144045,Modify the molecule CCc1ccc(OCc2nc(C)c(C(=O)Nc3nnc(C4CC4)s3)s2)cc1 to have a higher QED value.,CCc1ccc(OCc2nc(C)c(C(=O)Nc3nnc(C4CC4)s3)s2)cc1,0.628341904058121
136505,Please modify the molecule Cc1nn(C)c(C)c1NC(=O)Cn1c(=O)n(C)c2ncccc21 to increase its QED value.,Cc1nn(C)c(C)c1NC(=O)Cn1c(=O)n(C)c2ncccc21,0.7716874200242266
123173,Modify the molecule O=C([O-])c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])c1 to increase its QED value.,O=C([O-])c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)[O-])c1,0.6626755312855079
114627,Please optimize the molecule CN(Cc1ccc(F)cc1)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1 to have a lower QED value.,CN(Cc1ccc(F)cc1)C(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1,0.6476542135881715
26962,Optimize the molecule COc1ncccc1C(=O)N1CCN(C[C@H](O)c2cccs2)CC1 to have a higher QED value.,COc1ncccc1C(=O)N1CCN(C[C@H](O)c2cccs2)CC1,0.8907381215133215
161362,Optimize the molecule COc1cccc(-c2n[nH]c(C)c2NC(=O)Nc2ccc(F)cc2)c1 to have a lower QED value.,COc1cccc(-c2n[nH]c(C)c2NC(=O)Nc2ccc(F)cc2)c1,0.6665673225259703
178040,Modify the molecule C[C@@H]1C[NH+](C[C@@H]2CCCO2)CC[C@@H]1[NH2+]C[C@](C)(O)c1ccc(F)cc1 to have a higher QED value.,C[C@@H]1C[NH+](C[C@@H]2CCCO2)CC[C@@H]1[NH2+]C[C@](C)(O)c1ccc(F)cc1,0.6786505860547627
235595,Optimize the molecule CCOC(=O)C[C@H](C)Sc1snc(Cl)c1C#N to have a higher QED value.,CCOC(=O)C[C@H](C)Sc1snc(Cl)c1C#N,0.6157494014456458
209584,Please optimize the molecule CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1cccc2ncccc12 to have a higher QED value.,CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\Nc1cccc2ncccc12,0.5925673993807412
127888,Please optimize the molecule CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1 to have a lower QED value.,CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cscn3)cc2)C1,0.9023539710767785
122186,Modify the molecule O=C(CCc1ccccc1)NCc1cc(Cl)c2c(c1)OCCO2 to have a higher QED value.,O=C(CCc1ccccc1)NCc1cc(Cl)c2c(c1)OCCO2,0.9135352582729255
74614,Modify the molecule COCCn1/c(=N\C(=O)COc2cccc(C)c2)sc2cc(S(C)(=O)=O)ccc21 to have a lower QED value.,COCCn1/c(=N\C(=O)COc2cccc(C)c2)sc2cc(S(C)(=O)=O)ccc21,0.5704177037650429
68985,Please modify the molecule COc1ccccc1NC(=O)c1cnc([C@H]2CCN(C(=O)c3cc[nH]n3)C2)nc1C to increase its QED value.,COc1ccccc1NC(=O)c1cnc([C@H]2CCN(C(=O)c3cc[nH]n3)C2)nc1C,0.6726990899250547
227743,Optimize the molecule CC(C)(C)C[C@@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(F)cc1 to have a higher QED value.,CC(C)(C)C[C@@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(F)cc1,0.8734091942713258
156247,Modify the molecule CC1(C)[C@@H](NC2CCC(O)CC2)CCC[NH+]1Cc1ccccc1 to have a lower QED value.,CC1(C)[C@@H](NC2CCC(O)CC2)CCC[NH+]1Cc1ccccc1,0.7933146588847753
203773,Modify the molecule Cc1ncccc1NC(=O)c1csc([N+](=O)[O-])c1 to decrease its QED value.,Cc1ncccc1NC(=O)c1csc([N+](=O)[O-])c1,0.6809203370421856
174224,Modify the molecule C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1 to decrease its QED value.,C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)cc1,0.6598456159897114
154761,Please modify the molecule Cn1ccnc1Sc1ccc([N-]S(=O)(=O)C[C@H]2CCCCO2)cc1 to decrease its QED value.,Cn1ccnc1Sc1ccc([N-]S(=O)(=O)C[C@H]2CCCCO2)cc1,0.7822876710532713
237533,Please optimize the molecule C/C(=N/NC(=O)c1ccccc1)c1ccc(/N=C/c2ccccc2O)cc1 to have a lower QED value.,C/C(=N/NC(=O)c1ccccc1)c1ccc(/N=C/c2ccccc2O)cc1,0.5277350065077647
9329,Modify the molecule Cc1cc([C@H]2CCCN2C(=O)c2cc3c(s2)CCC3)on1 to increase its QED value.,Cc1cc([C@H]2CCCN2C(=O)c2cc3c(s2)CCC3)on1,0.852546942905732
193764,Modify the molecule C[NH+](CCS(C)(=O)=O)C[C@@H]1C[C@@H](C(C)(C)C)CCC1=O to decrease its QED value.,C[NH+](CCS(C)(=O)=O)C[C@@H]1C[C@@H](C(C)(C)C)CCC1=O,0.8081114975563798
84896,Modify the molecule O=C([O-])CC1CC[NH+](CC[NH+]2CCCCC2)CC1 to increase its QED value.,O=C([O-])CC1CC[NH+](CC[NH+]2CCCCC2)CC1,0.5700836332228479
155705,Optimize the molecule Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2)c1 to have a higher QED value.,Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2)c1,0.43618270270086545
61467,Optimize the molecule C[C@H]1CN(Cc2cccc(SC(=O)N(C)C)c2)[C@H](C)CO1 to have a higher QED value.,C[C@H]1CN(Cc2cccc(SC(=O)N(C)C)c2)[C@H](C)CO1,0.8035226038032522
106930,Optimize the molecule FC(F)(F)COCCCNc1ccc(Cl)c(Br)c1 to have a lower QED value.,FC(F)(F)COCCCNc1ccc(Cl)c(Br)c1,0.7667282635422317
113228,Please optimize the molecule CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)N1CCOCC1)CCCC2 to have a lower QED value.,CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)N1CCOCC1)CCCC2,0.8949337718040243
143532,Please modify the molecule COc1cccc(-n2cnc3cc(C(=O)Nc4ccccc4F)ccc3c2=O)c1 to increase its QED value.,COc1cccc(-n2cnc3cc(C(=O)Nc4ccccc4F)ccc3c2=O)c1,0.5764584302702965
126114,Please optimize the molecule Cc1ccc2oc([C@@H](Br)[C@H](C)c3ccncc3)cc2c1 to have a higher QED value.,Cc1ccc2oc([C@@H](Br)[C@H](C)c3ccncc3)cc2c1,0.6030143263420344
212695,Modify the molecule COC(=O)C1CCN(C(=O)c2nc(-c3ccco3)sc2C)CC1 to have a higher QED value.,COC(=O)C1CCN(C(=O)c2nc(-c3ccco3)sc2C)CC1,0.8071101099595293
190187,Modify the molecule Cc1cc(S[C@@H]2C[NH2+]C[C@H]2O)ccc1N to decrease its QED value.,Cc1cc(S[C@@H]2C[NH2+]C[C@H]2O)ccc1N,0.619712330406061
229068,Please modify the molecule CCCCc1nc2ccccc2n1CCC(N)=O to increase its QED value.,CCCCc1nc2ccccc2n1CCC(N)=O,0.8481170927001704
67334,Optimize the molecule CCCc1cc(=O)oc2cc(OS(=O)(=O)c3cccnc3)ccc12 to have a lower QED value.,CCCc1cc(=O)oc2cc(OS(=O)(=O)c3cccnc3)ccc12,0.5218894776372069
72046,Modify the molecule O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc2c(s1)CCOC2 to have a higher QED value.,O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc2c(s1)CCOC2,0.6578687351187035
37384,Please optimize the molecule Cc1cc(N2CC[NH+]3CCC[C@@H]3C2)nc(N)n1 to have a lower QED value.,Cc1cc(N2CC[NH+]3CCC[C@@H]3C2)nc(N)n1,0.6700919995124438
92560,Modify the molecule CC(C)[C@H](C#N)OC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1 to have a higher QED value.,CC(C)[C@H](C#N)OC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1,0.7996348928591183
164407,Modify the molecule CSCC[C@@H](C)N(C)C(=O)c1cnc([C@H]2CCCO2)s1 to have a lower QED value.,CSCC[C@@H](C)N(C)C(=O)c1cnc([C@H]2CCCO2)s1,0.8084294868259713
35370,Modify the molecule O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccccc2)o1 to have a lower QED value.,O=C(Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccccc2)o1,0.7610413304065925
243683,Please optimize the molecule CO[C@@H](C)C(=O)Nc1cccc(NS(=O)(=O)c2cc(C)ccc2F)c1 to have a higher QED value.,CO[C@@H](C)C(=O)Nc1cccc(NS(=O)(=O)c2cc(C)ccc2F)c1,0.8232487426658447
92239,Modify the molecule Cc1ccccc1-n1nc([N+](=O)[O-])c(NCCc2ccc(Cl)cc2)[n+]1[O-] to have a higher QED value.,Cc1ccccc1-n1nc([N+](=O)[O-])c(NCCc2ccc(Cl)cc2)[n+]1[O-],0.309605505205646
44152,Please optimize the molecule CCNC(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)CCCN3C)c(C)c1 to have a lower QED value.,CCNC(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)CCCN3C)c(C)c1,0.7797957713652166
44535,Please modify the molecule COC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O to increase its QED value.,COC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O,0.648972703449351
63671,Please optimize the molecule O=C(Cn1c(C(=O)c2cccc(F)c2)nc2ccccc21)NCc1ccc(Cl)cc1 to have a higher QED value.,O=C(Cn1c(C(=O)c2cccc(F)c2)nc2ccccc21)NCc1ccc(Cl)cc1,0.46988440551846794
49016,Modify the molecule CCOCc1ccc(NC(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)cc1 to increase its QED value.,CCOCc1ccc(NC(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)cc1,0.5970370759242902
57151,Optimize the molecule Cc1cc(F)ccc1-n1cc([O-])c(C(=O)NCc2ccccc2)n1 to have a lower QED value.,Cc1cc(F)ccc1-n1cc([O-])c(C(=O)NCc2ccccc2)n1,0.8005367044917039
125129,Modify the molecule O=C([C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1)N1CCCC1 to have a higher QED value.,O=C([C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1)N1CCCC1,0.5911381252965966
30876,Optimize the molecule Cc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O to have a higher QED value.,Cc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O,0.9307715431228071
223130,Modify the molecule Cc1cc(C(=O)N(C)c2ccc(C(C)(C)C)cc2)cc(S(N)(=O)=O)c1C to decrease its QED value.,Cc1cc(C(=O)N(C)c2ccc(C(C)(C)C)cc2)cc(S(N)(=O)=O)c1C,0.8923400370443911
205334,Please modify the molecule CC(=O)Nc1ccc(NC(=O)C(=O)NCC2(c3ccccc3)CCC2)cc1 to decrease its QED value.,CC(=O)Nc1ccc(NC(=O)C(=O)NCC2(c3ccccc3)CCC2)cc1,0.7122067062318519
174745,Modify the molecule O=C1CN(Cc2cccc3cccnc23)C[C@H](OCc2ccccn2)CN1C1CCCCC1 to have a higher QED value.,O=C1CN(Cc2cccc3cccnc23)C[C@H](OCc2ccccn2)CN1C1CCCCC1,0.5705687945142759
43036,Modify the molecule O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCC[NH+]1Cc1ccc(F)cc1 to increase its QED value.,O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCC[NH+]1Cc1ccc(F)cc1,0.6796995351119683
132327,Modify the molecule Cc1nc2n(n1)C[C@H](Nc1ncnc3ccccc13)CC2 to have a higher QED value.,Cc1nc2n(n1)C[C@H](Nc1ncnc3ccccc13)CC2,0.7768182106755116
80150,Please optimize the molecule Cc1cc(C)n(-c2nc3nonc3nc2Nc2ccccc2F)n1 to have a lower QED value.,Cc1cc(C)n(-c2nc3nonc3nc2Nc2ccccc2F)n1,0.6185132026093482
162470,Modify the molecule CC(C)C[C@@H](C[NH+](C)C)NC(=O)N1CCS[C@@H](C(C)C)C1 to have a lower QED value.,CC(C)C[C@@H](C[NH+](C)C)NC(=O)N1CCS[C@@H](C(C)C)C1,0.7755621089459104
157359,Please modify the molecule CCC(=O)N(C[C@@H]1C=c2cccc(C)c2=[NH+]C1=O)c1ccc(OC)cc1 to increase its QED value.,CCC(=O)N(C[C@@H]1C=c2cccc(C)c2=[NH+]C1=O)c1ccc(OC)cc1,0.830251893849631
20943,Please modify the molecule Cc1cc(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)c(C)o1 to increase its QED value.,Cc1cc(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)c(C)o1,0.8986806688647067
150241,Optimize the molecule CC(=O)Nc1cc(C(=O)NC[C@](C)(O)c2ccc(F)cc2)ccc1C to have a higher QED value.,CC(=O)Nc1cc(C(=O)NC[C@](C)(O)c2ccc(F)cc2)ccc1C,0.7803051436992778
242082,Optimize the molecule CC(C)Oc1cc(Br)ccc1C(=O)Nc1ccc(-n2cncn2)c(F)c1 to have a lower QED value.,CC(C)Oc1cc(Br)ccc1C(=O)Nc1ccc(-n2cncn2)c(F)c1,0.673042711405754
14497,Optimize the molecule COC(C)(C)[C@@H](O)CCS(C)(=O)=O to have a higher QED value.,COC(C)(C)[C@@H](O)CCS(C)(=O)=O,0.7041492924583389
13194,Optimize the molecule Cc1nc(COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cs1 to have a lower QED value.,Cc1nc(COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cs1,0.6363225929448963
105236,Modify the molecule Fc1cccc([C@@H]2CN(c3cccc(F)n3)CCO2)c1 to have a lower QED value.,Fc1cccc([C@@H]2CN(c3cccc(F)n3)CCO2)c1,0.7885572421679723
158565,Please optimize the molecule COc1cc(/C=N/NC(=O)C[N+](C)(C)C)cc(OC)c1OC to have a lower QED value.,COc1cc(/C=N/NC(=O)C[N+](C)(C)C)cc(OC)c1OC,0.46081148417923085
117064,Modify the molecule CCc1ccccc1NC(=O)CN[C@H](C(=O)NC(N)=O)c1ccccc1 to decrease its QED value.,CCc1ccccc1NC(=O)CN[C@H](C(=O)NC(N)=O)c1ccccc1,0.6060281333388767
147838,Please modify the molecule Cc1cccc(O[C@H](C)CNC(=O)N(C)Cc2ccncc2)c1 to decrease its QED value.,Cc1cccc(O[C@H](C)CNC(=O)N(C)Cc2ccncc2)c1,0.8917227352676923
241853,Optimize the molecule O=C(NCc1cccc(F)c1)c1cc(-n2cnnn2)ccc1Br to have a lower QED value.,O=C(NCc1cccc(F)c1)c1cc(-n2cnnn2)ccc1Br,0.759632731921674
76539,Please modify the molecule CC(C)CC1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1 to decrease its QED value.,CC(C)CC1CCN(C(=O)C(=O)Nc2nn(C(C)(C)C)cc2C#N)CC1,0.840172647632209
131322,Please modify the molecule CC(=O)c1cccc(OCC(=O)NCC(C)C)c1 to increase its QED value.,CC(=O)c1cccc(OCC(=O)NCC(C)C)c1,0.7848618227970581
94390,Please modify the molecule CCCOc1cc(C)ccc1NC(=O)C(=O)NCc1ccc(C)s1 to increase its QED value.,CCCOc1cc(C)ccc1NC(=O)C(=O)NCc1ccc(C)s1,0.7878183333925742
104913,Modify the molecule O=c1[nH]c(SCc2ccccn2)nc2c1cnn2Cc1ccccc1 to have a lower QED value.,O=c1[nH]c(SCc2ccccn2)nc2c1cnn2Cc1ccccc1,0.44279364638077884
225724,Modify the molecule Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/c1cccnc1 to increase its QED value.,Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/c1cccnc1,0.6617825821842639
215273,Please modify the molecule CCN(C(=O)/C=C/c1ccc(F)cc1)[C@H](C)c1cccc(OC)c1 to decrease its QED value.,CCN(C(=O)/C=C/c1ccc(F)cc1)[C@H](C)c1cccc(OC)c1,0.7333239043053984
130034,Optimize the molecule Cc1sc2nc(CN3CCOCC3)nc(NCc3cccnc3)c2c1C to have a lower QED value.,Cc1sc2nc(CN3CCOCC3)nc(NCc3cccnc3)c2c1C,0.7453873246572951
224226,Please modify the molecule O=C(COc1ccccc1)N1CCc2cc(F)ccc2C1 to decrease its QED value.,O=C(COc1ccccc1)N1CCc2cc(F)ccc2C1,0.8675904649023527
161609,Please optimize the molecule CNC(=O)c1ccc(NC(=O)c2n[nH]c(C3CC3)n2)cc1 to have a lower QED value.,CNC(=O)c1ccc(NC(=O)c2n[nH]c(C3CC3)n2)cc1,0.787784354419402
100889,Modify the molecule Cc1ccc(C2=NN=C(C(=O)N/N=C/c3ccccc3Cl)C2)s1 to increase its QED value.,Cc1ccc(C2=NN=C(C(=O)N/N=C/c3ccccc3Cl)C2)s1,0.6699758594170596
205294,Modify the molecule Cc1cc(NC(=O)N[C@@H](C)CCc2ccc(O)cc2)ccc1-n1cnnn1 to have a lower QED value.,Cc1cc(NC(=O)N[C@@H](C)CCc2ccc(O)cc2)ccc1-n1cnnn1,0.6220866813061655
116049,Modify the molecule Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cncc2ccccc12 to increase its QED value.,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cncc2ccccc12,0.794228771807621
62064,Please optimize the molecule CC[NH+]1CCN([C@H](C)CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)CC1 to have a higher QED value.,CC[NH+]1CCN([C@H](C)CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)CC1,0.8034710175211088
99820,Please modify the molecule O=S(=O)(c1ccc(F)cc1F)N1CCCCCC1 to decrease its QED value.,O=S(=O)(c1ccc(F)cc1F)N1CCCCCC1,0.8314338100346333
152164,Please modify the molecule CCc1ccc([C@@H](C)NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1 to decrease its QED value.,CCc1ccc([C@@H](C)NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,0.893912767791912
204658,Please modify the molecule COc1cc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)cc(OC)c1 to increase its QED value.,COc1cc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)cc(OC)c1,0.7954242187080329
154511,Modify the molecule Cc1noc(C)c1CC(=O)N1CCc2nc(NC(=O)c3ccccn3)sc2C1 to have a lower QED value.,Cc1noc(C)c1CC(=O)N1CCc2nc(NC(=O)c3ccccn3)sc2C1,0.7259093517489863
243509,Please modify the molecule O=C(Cc1c(F)cccc1F)N[C@@H]1CCc2ccccc21 to decrease its QED value.,O=C(Cc1c(F)cccc1F)N[C@@H]1CCc2ccccc21,0.9216486476004104
110108,Optimize the molecule CN1c2ccccc2-c2nc3ccccc3n2[C@@H]1c1cccs1 to have a higher QED value.,CN1c2ccccc2-c2nc3ccccc3n2[C@@H]1c1cccs1,0.5044493457697173
216457,Optimize the molecule CC(C)N(C[C@H]1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1)C(=O)OC(C)(C)C to have a higher QED value.,CC(C)N(C[C@H]1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1)C(=O)OC(C)(C)C,0.561877126505214
193219,Please optimize the molecule Cc1ccc(C(=O)CCC(=O)NCc2nc3ccccc3[nH]2)cc1 to have a lower QED value.,Cc1ccc(C(=O)CCC(=O)NCc2nc3ccccc3[nH]2)cc1,0.6848850904666356
184544,Please modify the molecule CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N=C2[O-])cc1 to decrease its QED value.,CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)N=C2[O-])cc1,0.44452711984898213
107028,Optimize the molecule C[C@@H](CO)NC(=O)NCc1nccn1Cc1ccccc1 to have a lower QED value.,C[C@@H](CO)NC(=O)NCc1nccn1Cc1ccccc1,0.7447958837902198
197920,Modify the molecule Cc1cc(C)n(CCN2CCN(C(=O)c3ccc(Br)cc3)CC2)n1 to increase its QED value.,Cc1cc(C)n(CCN2CCN(C(=O)c3ccc(Br)cc3)CC2)n1,0.8050745115189332
146006,Please modify the molecule CC(C)N(C[C@H](C)O)C(=O)Nc1cnn(-c2cccc(C(F)(F)F)c2)c1 to increase its QED value.,CC(C)N(C[C@H](C)O)C(=O)Nc1cnn(-c2cccc(C(F)(F)F)c2)c1,0.8461386901887896
234597,Modify the molecule Cc1ccc(C)n1-c1sccc1C(=O)NCCc1ccccn1 to have a lower QED value.,Cc1ccc(C)n1-c1sccc1C(=O)NCCc1ccccn1,0.7799682563540847
93541,Optimize the molecule CCN1C(=O)C[C@@H](n2nc(-c3cccc(F)c3)n(-c3ccc(Cl)cc3)c2=S)C1=O to have a lower QED value.,CCN1C(=O)C[C@@H](n2nc(-c3cccc(F)c3)n(-c3ccc(Cl)cc3)c2=S)C1=O,0.4598611592797329
192036,Modify the molecule CC[NH+](CC)c1ccc(NC(=O)c2ccc(C(N)=O)cn2)cc1 to increase its QED value.,CC[NH+](CC)c1ccc(NC(=O)c2ccc(C(N)=O)cn2)cc1,0.7427034317571033
243508,Please modify the molecule COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2cc(OC(=O)c3ccco3)ccc21 to decrease its QED value.,COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2cc(OC(=O)c3ccco3)ccc21,0.4451397429045224
99040,Optimize the molecule CN(Cc1ccsc1)C(=O)Cn1cnc([N+](=O)[O-])n1 to have a lower QED value.,CN(Cc1ccsc1)C(=O)Cn1cnc([N+](=O)[O-])n1,0.5993324719135176
25113,Please optimize the molecule Cc1ccc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)[O-])C2)[nH+]c1 to have a higher QED value.,Cc1ccc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)[O-])C2)[nH+]c1,0.7504834081477044
170294,Optimize the molecule C[C@@H]1CN(CC2CC[NH+](Cc3cc(C#N)cs3)CC2)C[C@@H](C)O1 to have a lower QED value.,C[C@@H]1CN(CC2CC[NH+](Cc3cc(C#N)cs3)CC2)C[C@@H](C)O1,0.9076593600940419
173038,Optimize the molecule Cc1cccn2cc(C(=O)Nc3ccc([C@H](O)Cn4cncn4)cc3)nc12 to have a higher QED value.,Cc1cccn2cc(C(=O)Nc3ccc([C@H](O)Cn4cncn4)cc3)nc12,0.5673073269516506
69391,Please modify the molecule CCN1CCN(C(=O)c2cc(C(C)C)n[nH]2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O to decrease its QED value.,CCN1CCN(C(=O)c2cc(C(C)C)n[nH]2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O,0.6263745265570816
189137,Modify the molecule C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(N)=O to decrease its QED value.,C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(N)=O,0.8124321512757292
233391,Optimize the molecule C[C@@H]1CCCC[C@H]1OC/C([O-])=N/S(=O)(=O)Cc1ccccc1C#N to have a lower QED value.,C[C@@H]1CCCC[C@H]1OC/C([O-])=N/S(=O)(=O)Cc1ccccc1C#N,0.5747596578358652
86106,Modify the molecule C[C@@H]1CC(C(=O)Nc2ccc3c(c2)C[NH+](C)C3)C[C@@H](C)O1 to have a lower QED value.,C[C@@H]1CC(C(=O)Nc2ccc3c(c2)C[NH+](C)C3)C[C@@H](C)O1,0.8630783816396509
19235,Please optimize the molecule CCN(C(=O)C[NH2+][C@](C)(CO)C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 to have a higher QED value.,CCN(C(=O)C[NH2+][C@](C)(CO)C1CCCCC1)[C@@H]1CCS(=O)(=O)C1,0.6633057849977988
219005,Please modify the molecule O=C(CSc1ccccc1)Nc1c(Br)cc(Br)cc1[N+](=O)[O-] to decrease its QED value.,O=C(CSc1ccccc1)Nc1c(Br)cc(Br)cc1[N+](=O)[O-],0.4052045323688699
239849,Optimize the molecule Cc1nc(C2CC[NH+](Cc3cc[nH]c3)CC2)n[nH]1 to have a lower QED value.,Cc1nc(C2CC[NH+](Cc3cc[nH]c3)CC2)n[nH]1,0.7340766423915118
239630,Modify the molecule C[C@@]1(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1(Cl)Cl to have a higher QED value.,C[C@@]1(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)CC1(Cl)Cl,0.6591155879465023
199073,Please optimize the molecule CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O to have a higher QED value.,CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(C)C)N[C@]3(C(=O)Nc4c(C)cccc43)[C@@H]2C1=O,0.8006841013094569
148799,Modify the molecule O=C(C[C@@H](O)c1cccc(F)c1)NCCc1cccc([N+](=O)[O-])c1 to decrease its QED value.,O=C(C[C@@H](O)c1cccc(F)c1)NCCc1cccc([N+](=O)[O-])c1,0.6017565809721512
1974,Modify the molecule O=C(COc1ccc(I)cc1)NC[C@@H]1COc2ccccc2O1 to have a higher QED value.,O=C(COc1ccc(I)cc1)NC[C@@H]1COc2ccccc2O1,0.7491122582827207
6140,Please optimize the molecule Fc1cc(F)c(N[C@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)cc1F to have a higher QED value.,Fc1cc(F)c(N[C@H]2CCC[C@@H]2[C@@H]2CCCC[NH2+]2)cc1F,0.8256426918227426
68120,Please modify the molecule Cc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)N[C@@H](C)c1ccccc1 to increase its QED value.,Cc1nc(SCc2cccc(Cl)c2)[nH]c(=O)c1CC(=O)N[C@@H](C)c1ccccc1,0.4313414297054566
223427,Modify the molecule S=C(Nc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 to have a lower QED value.,S=C(Nc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,0.6904643789796506
21605,Modify the molecule COc1c(Br)cc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1 to increase its QED value.,COc1c(Br)cc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1,0.6504048351952154
181052,Please optimize the molecule C[C@H](c1nc(N)nc(N(C)C)n1)N(C)C[C@@H]1CCN(Cc2ccccc2)C1 to have a higher QED value.,C[C@H](c1nc(N)nc(N(C)C)n1)N(C)C[C@@H]1CCN(Cc2ccccc2)C1,0.800285957183212
199390,Modify the molecule [NH3+][C@H](c1ccc(Br)o1)c1cc2ccccc2s1 to decrease its QED value.,[NH3+][C@H](c1ccc(Br)o1)c1cc2ccccc2s1,0.7719886689694309
64807,Please optimize the molecule Cn1cc(C[NH2+]Cc2ccccc2C[NH+]2CCCCC2)c(C(C)(C)C)n1 to have a lower QED value.,Cn1cc(C[NH2+]Cc2ccccc2C[NH+]2CCCCC2)c(C(C)(C)C)n1,0.8098586581677342
31017,Modify the molecule COC(=O)c1ccc2nc(Cl)cc(Cl)c2c1 to increase its QED value.,COC(=O)c1ccc2nc(Cl)cc(Cl)c2c1,0.5798831944332078
127493,Please modify the molecule O=C(Cn1ccc(=O)c2cccc(F)c21)Nc1ccccc1F to decrease its QED value.,O=C(Cn1ccc(=O)c2cccc(F)c21)Nc1ccccc1F,0.8079454005045634
112454,Please optimize the molecule CC(C)c1cc(NC(=O)c2ccccc2SC[C@H]2CCCO2)[nH]n1 to have a higher QED value.,CC(C)c1cc(NC(=O)c2ccccc2SC[C@H]2CCCO2)[nH]n1,0.7750103715931196
162908,Modify the molecule O=C1N(CCc2ccccc2)C[C@H]2C[C@@H](c3cnc(-c4ccccc4)s3)[NH+]3CCC[C@]123 to increase its QED value.,O=C1N(CCc2ccccc2)C[C@H]2C[C@@H](c3cnc(-c4ccccc4)s3)[NH+]3CCC[C@]123,0.6739747032305728
201063,Optimize the molecule O=C(c1ncn(-c2ccccc2)n1)N(CCO)Cc1ccc(Cl)c(Cl)c1 to have a lower QED value.,O=C(c1ncn(-c2ccccc2)n1)N(CCO)Cc1ccc(Cl)c(Cl)c1,0.7006947625233326
139888,Please optimize the molecule Cc1cc(C)cc(O[C@H]2CC[C@]([NH2+]C3CC3)(C(N)=O)C2)c1 to have a higher QED value.,Cc1cc(C)cc(O[C@H]2CC[C@]([NH2+]C3CC3)(C(N)=O)C2)c1,0.8545176289878625
141307,Modify the molecule Cc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(C)c(C)s3)c2=O)cc1C to have a higher QED value.,Cc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(C)c(C)s3)c2=O)cc1C,0.7390609186724684
247085,Modify the molecule CC(C)c1ocnc1CSCC(=O)Nc1ccc(F)cc1F to decrease its QED value.,CC(C)c1ocnc1CSCC(=O)Nc1ccc(F)cc1F,0.8731616287023797
134271,Optimize the molecule CCOc1ccc([C@@H]2C(C#N)=C(N)S[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1 to have a higher QED value.,CCOc1ccc([C@@H]2C(C#N)=C(N)S[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1,0.7271790923044619
73193,Optimize the molecule CC(C)N1CC[NH+](CCC(C)(C)C)CC1 to have a higher QED value.,CC(C)N1CC[NH+](CCC(C)(C)C)CC1,0.7357169693246496
188691,Modify the molecule CNC(=O)CC1CCN(C(=O)NCCOc2ccc(C)cc2)CC1 to decrease its QED value.,CNC(=O)CC1CCN(C(=O)NCCOc2ccc(C)cc2)CC1,0.7816467269587117
114166,Please optimize the molecule Cc1cccc(C)c1NC(=O)C[S@](=O)Cc1ccccc1Cl to have a lower QED value.,Cc1cccc(C)c1NC(=O)C[S@](=O)Cc1ccccc1Cl,0.9018332726118308
77768,Modify the molecule O=[N+]([O-])c1ccc(OCc2cc(Cl)ccn2)cc1F to decrease its QED value.,O=[N+]([O-])c1ccc(OCc2cc(Cl)ccn2)cc1F,0.6369016528921754
43103,Optimize the molecule COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C to have a lower QED value.,COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,0.8817959369416929
87697,Modify the molecule CN1CCCc2cc([C@@H](CNC(=O)COc3ccccc3)N3CCOCC3)ccc21 to decrease its QED value.,CN1CCCc2cc([C@@H](CNC(=O)COc3ccccc3)N3CCOCC3)ccc21,0.762026091124487
27197,Modify the molecule CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C to decrease its QED value.,CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C,0.7224207015753511
113572,Modify the molecule Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 to increase its QED value.,Cc1ccccc1NC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccccc1,0.6903802522413499
24293,Please modify the molecule O=C(Nc1ccccc1)c1cc(Br)cn(Cc2cccc(C(F)(F)F)c2)c1=O to decrease its QED value.,O=C(Nc1ccccc1)c1cc(Br)cn(Cc2cccc(C(F)(F)F)c2)c1=O,0.6119563742344101
49185,Optimize the molecule Cc1c(Cl)cccc1NC(=O)c1ncccc1OCC(F)(F)F to have a higher QED value.,Cc1c(Cl)cccc1NC(=O)c1ncccc1OCC(F)(F)F,0.9023209730863262
239192,Please optimize the molecule COCCOc1ccc(NC(=O)c2c[nH]nc2-c2ccccc2F)cn1 to have a lower QED value.,COCCOc1ccc(NC(=O)c2c[nH]nc2-c2ccccc2F)cn1,0.6355827621811757
176597,Modify the molecule Cn1cc(CCC(=O)Nc2cc(Br)cc(Cl)c2O)cn1 to increase its QED value.,Cn1cc(CCC(=O)Nc2cc(Br)cc(Cl)c2O)cn1,0.825310256261724
180570,Optimize the molecule Cc1[nH]c2ccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc2c1C to have a higher QED value.,Cc1[nH]c2ccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc2c1C,0.5675022070767949
183092,Please modify the molecule C#CCCN1CCN(S(=O)(=O)c2ccc(F)cc2Br)CC1 to decrease its QED value.,C#CCCN1CCN(S(=O)(=O)c2ccc(F)cc2Br)CC1,0.7554992446438118
155388,Modify the molecule Cc1ccc(N2C(=O)N=C([O-])/C(=C\c3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)cc1 to decrease its QED value.,Cc1ccc(N2C(=O)N=C([O-])/C(=C\c3ccc(N(C)C)c([N+](=O)[O-])c3)C2=O)cc1,0.44650606272339133
245218,Please modify the molecule COc1ccc(-c2noc(C3CCC3)n2)c(OC)c1OC to decrease its QED value.,COc1ccc(-c2noc(C3CCC3)n2)c(OC)c1OC,0.8428745782040497
133886,Optimize the molecule CC(C)c1nn(C)c(Cl)c1[C@@H](O)c1occc1Br to have a higher QED value.,CC(C)c1nn(C)c(Cl)c1[C@@H](O)c1occc1Br,0.9328186875963508
56840,Please modify the molecule N#Cc1c[nH]c(=O)c(Cl)c1 to increase its QED value.,N#Cc1c[nH]c(=O)c(Cl)c1,0.6037609668124916
199609,Please optimize the molecule O=C1[C@@H]([NH+]2CCCSCC2)CCN1c1ccccc1F to have a higher QED value.,O=C1[C@@H]([NH+]2CCCSCC2)CCN1c1ccccc1F,0.8786631767237043
62456,Please optimize the molecule CCCN(CC(=O)OC)C(=O)c1ccc(I)cc1 to have a higher QED value.,CCCN(CC(=O)OC)C(=O)c1ccc(I)cc1,0.5974880115600102
31852,Modify the molecule COc1ccc(NC(=O)Cc2nc(Cc3ccccc3)n[nH]2)cc1Cl to have a higher QED value.,COc1ccc(NC(=O)Cc2nc(Cc3ccccc3)n[nH]2)cc1Cl,0.7101907643369686
208590,Optimize the molecule Cc1ccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3cccc(F)c3)c3cc(F)ccc32)cc1 to have a lower QED value.,Cc1ccc(CN2C(=O)[C@@]3(SCCN3C(=O)c3cccc(F)c3)c3cc(F)ccc32)cc1,0.5722154948295683
22521,Please modify the molecule Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccccc3N3CCCC3=O)c2n1 to decrease its QED value.,Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccccc3N3CCCC3=O)c2n1,0.6018191846805321
54881,Modify the molecule COc1ccccc1[C@@H](O)[C@H]1CCOC2(CCOCC2)C1 to decrease its QED value.,COc1ccccc1[C@@H](O)[C@H]1CCOC2(CCOCC2)C1,0.9302911604047989
206486,Please modify the molecule C[NH+](Cc1nc(-c2cccs2)no1)Cc1n[nH]c2c1CCCCC2 to decrease its QED value.,C[NH+](Cc1nc(-c2cccs2)no1)Cc1n[nH]c2c1CCCCC2,0.6946448380404303
36762,Modify the molecule Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C1)OCC(=O)N2 to decrease its QED value.,Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc3ccc4c(c3)OCO4)C1)OCC(=O)N2,0.6589135790538282
205485,Please modify the molecule CC[NH2+]Cc1cc(CN2CC[NH+]3CCC[C@@H]3C2)c(C)o1 to increase its QED value.,CC[NH2+]Cc1cc(CN2CC[NH+]3CCC[C@@H]3C2)c(C)o1,0.7649298585925081
84720,Please modify the molecule CC(C)Cc1noc(Cn2cncc(Br)c2=O)n1 to increase its QED value.,CC(C)Cc1noc(Cn2cncc(Br)c2=O)n1,0.8576136839574406
81836,Optimize the molecule Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)cc1 to have a lower QED value.,Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)cc1,0.8371534132978042
182154,Please optimize the molecule CCOC(=O)N1CCN([C@H](c2ccc(CC)cc2)c2sc3nc(CC)nn3c2O)CC1 to have a lower QED value.,CCOC(=O)N1CCN([C@H](c2ccc(CC)cc2)c2sc3nc(CC)nn3c2O)CC1,0.6280106981537389
131914,Optimize the molecule C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)[C@H](C)CO1 to have a higher QED value.,C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)[C@H](C)CO1,0.774162880530919
15982,Modify the molecule CCn1c(COc2cccc3cccnc23)nnc1SCC(N)=O to have a higher QED value.,CCn1c(COc2cccc3cccnc23)nnc1SCC(N)=O,0.6592743196438594
43417,Please modify the molecule C[C@@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccc(Cl)s1 to increase its QED value.,C[C@@H]([NH2+][C@H](CO)c1ccc(Cl)cc1)c1ccc(Cl)s1,0.8710260685416513
157027,Modify the molecule Cc1cc(OC[C@@H]2CN(C(=O)Cc3c(F)ccc(C)c3F)CCO2)ccc1Cl to increase its QED value.,Cc1cc(OC[C@@H]2CN(C(=O)Cc3c(F)ccc(C)c3F)CCO2)ccc1Cl,0.7464167764019585
14682,Please optimize the molecule CCCO[C@@H]1CCC[NH+](Cc2c(C)nn(Cc3ccccc3)c2C)CC1 to have a higher QED value.,CCCO[C@@H]1CCC[NH+](Cc2c(C)nn(Cc3ccccc3)c2C)CC1,0.8270622296325606
193350,Modify the molecule COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2ccc(F)cc2)cc1 to decrease its QED value.,COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2ccc(F)cc2)cc1,0.6630319416773428
172307,Modify the molecule CCCCc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2O)cc1 to have a lower QED value.,CCCCc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2O)cc1,0.42926727495413786
95887,Please optimize the molecule CCC1(CC)[C@@H](NS(C)(=O)=O)[C@@H](C)[C@@H]1OC to have a higher QED value.,CCC1(CC)[C@@H](NS(C)(=O)=O)[C@@H](C)[C@@H]1OC,0.8005073156603426
242237,Please modify the molecule O=C1CCC(=O)N1CC(=O)N(CC(F)(F)F)C1CCOCC1 to increase its QED value.,O=C1CCC(=O)N1CC(=O)N(CC(F)(F)F)C1CCOCC1,0.7149619378999705
160990,Please modify the molecule CCN(Cc1ccccc1)C1(C[NH3+])CCCC1 to increase its QED value.,CCN(Cc1ccccc1)C1(C[NH3+])CCCC1,0.8289825901060541
22193,Modify the molecule CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CC[NH+](CCC(N)=O)C2 to increase its QED value.,CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CC[NH+](CCC(N)=O)C2,0.6385698184106294
194182,Modify the molecule Cc1nn(C)c(C)c1[C@H]1CCC[NH+]1Cc1nc2ccccc2n1C to increase its QED value.,Cc1nn(C)c(C)c1[C@H]1CCC[NH+]1Cc1nc2ccccc2n1C,0.798549397493896
245003,Modify the molecule COc1cccc(-c2cc(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)no2)c1 to have a lower QED value.,COc1cccc(-c2cc(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)no2)c1,0.5363896799340003
160694,Please optimize the molecule O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccc(F)cc2)cs1 to have a higher QED value.,O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccc(F)cc2)cs1,0.7760810347446965
89770,Optimize the molecule Clc1nccc(N2CC[C@H](N3CCOCC3)C2)n1 to have a lower QED value.,Clc1nccc(N2CC[C@H](N3CCOCC3)C2)n1,0.7500345957005973
181234,Modify the molecule C[C@@H]1CC[C@@H]([NH+]2CCN(C3CCCCC3)CC2)C1 to have a lower QED value.,C[C@@H]1CC[C@@H]([NH+]2CCN(C3CCCCC3)CC2)C1,0.7849328368830653
62596,Please optimize the molecule CC[C@H](C)NC(=O)c1cccc(CNC(=O)C(=O)Nc2ccc(F)cc2)c1 to have a higher QED value.,CC[C@H](C)NC(=O)c1cccc(CNC(=O)C(=O)Nc2ccc(F)cc2)c1,0.6823442201790166
46339,Please modify the molecule CC(C)(CNC(=O)Nc1cnn(-c2ccccc2F)c1)N1CCOCC1 to increase its QED value.,CC(C)(CNC(=O)Nc1cnn(-c2ccccc2F)c1)N1CCOCC1,0.8568595082203737
35120,Please optimize the molecule O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S to have a higher QED value.,O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S,0.3137223761387012
73509,Modify the molecule O=C([O-])c1cc(OCc2ccc(F)cc2)cs1 to decrease its QED value.,O=C([O-])c1cc(OCc2ccc(F)cc2)cs1,0.8325440603001916
79183,Optimize the molecule CN(C)c1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2-c2ccccc2)cc1 to have a lower QED value.,CN(C)c1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2-c2ccccc2)cc1,0.6079092378173133
74039,Please modify the molecule O=C(Nc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1 to increase its QED value.,O=C(Nc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1,0.6662652079879113
149044,Please modify the molecule COc1ccc(-n2nnnc2SC[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)cc1 to decrease its QED value.,COc1ccc(-n2nnnc2SC[C@H]2C=c3ccc(C)cc3=[NH+]C2=O)cc1,0.5959123411793485
54823,Please modify the molecule Cc1nonc1C[C@@]1(C(=O)[O-])CCOc2ccccc21 to increase its QED value.,Cc1nonc1C[C@@]1(C(=O)[O-])CCOc2ccccc21,0.8034767476964599
42920,Please optimize the molecule O=C(CCCc1ccccc1)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1 to have a higher QED value.,O=C(CCCc1ccccc1)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1,0.6664438640860912
36448,Optimize the molecule O=C(C1=C([O-])C(=O)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1 to have a higher QED value.,O=C(C1=C([O-])C(=O)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccco1,0.3548763525581033
28348,Please modify the molecule C[NH2+][C@H](CSC[C@@H](O)CO)C12CC3CC(CC(C3)C1)C2 to decrease its QED value.,C[NH2+][C@H](CSC[C@@H](O)CO)C12CC3CC(CC(C3)C1)C2,0.653268810413205
204068,Modify the molecule COc1ccc([C@@H](O)[C@@H](C)NC(=O)CCn2ccccc2=O)cc1 to have a higher QED value.,COc1ccc([C@@H](O)[C@@H](C)NC(=O)CCn2ccccc2=O)cc1,0.8058111403685431
28150,Please modify the molecule C[C@@](O)(CNC(=O)NCc1ccc(-n2cncn2)cc1)c1ccsc1 to increase its QED value.,C[C@@](O)(CNC(=O)NCc1ccc(-n2cncn2)cc1)c1ccsc1,0.6294004491789696
13292,Modify the molecule COCC[NH2+]Cc1cn(C)nc1-c1ccc(C)c(F)c1 to have a lower QED value.,COCC[NH2+]Cc1cn(C)nc1-c1ccc(C)c(F)c1,0.8081160450274776
183419,Please optimize the molecule COc1ccc(-n2ccnc2C[NH+]2Cc3[nH]cnc3C[C@H]2C(=O)[O-])cc1 to have a lower QED value.,COc1ccc(-n2ccnc2C[NH+]2Cc3[nH]cnc3C[C@H]2C(=O)[O-])cc1,0.6042045974222146
203145,Modify the molecule CCC[NH+]1CCC(NC(=O)N[C@H]2CCCC[C@@H]2O)CC1 to have a lower QED value.,CCC[NH+]1CCC(NC(=O)N[C@H]2CCCC[C@@H]2O)CC1,0.5891417919707842
236888,Modify the molecule O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O to have a lower QED value.,O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O,0.8438435153663986
51582,Please optimize the molecule CC[NH+](CC)CCNc1cc(OC)cc2nccnc12 to have a lower QED value.,CC[NH+](CC)CCNc1cc(OC)cc2nccnc12,0.790595240604928
124162,Please modify the molecule CCN(Cc1ccccn1)C(=O)c1cc(C)nc2ccc(OC)cc12 to increase its QED value.,CCN(Cc1ccccn1)C(=O)c1cc(C)nc2ccc(OC)cc12,0.7146120677836679
107147,Modify the molecule C=CCNC(=O)CN1CCN(Cc2cccc(Cl)c2Cl)CC1 to have a higher QED value.,C=CCNC(=O)CN1CCN(Cc2cccc(Cl)c2Cl)CC1,0.8068189910351034
247504,Optimize the molecule N#Cc1nc(-c2ccco2)oc1N1CC[NH+](CCOc2c(Cl)cccc2Cl)CC1 to have a higher QED value.,N#Cc1nc(-c2ccco2)oc1N1CC[NH+](CCOc2c(Cl)cccc2Cl)CC1,0.6430055580079526
5330,Please modify the molecule C[n+]1noc([O-])c1SCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F to decrease its QED value.,C[n+]1noc([O-])c1SCC(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F,0.3636917395990198
143497,Please modify the molecule CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)NC1=S to increase its QED value.,CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)NC1=S,0.5388209797222382
3746,Modify the molecule O=C(NCc1ccccc1)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)[C@@H]1C=C(c2ccccc2O)N=N1 to decrease its QED value.,O=C(NCc1ccccc1)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)[C@@H]1C=C(c2ccccc2O)N=N1,0.580345778274602
116766,Modify the molecule O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@@H]1CCCc2ccccc21 to have a higher QED value.,O=C(COc1ccc(N2CCN(c3cccc[nH+]3)CC2)nn1)N[C@@H]1CCCc2ccccc21,0.6262262947038003
72902,Modify the molecule CC(=O)N(Cc1ccccc1)[C@H](C(N)=O)C(C)C to have a higher QED value.,CC(=O)N(Cc1ccccc1)[C@H](C(N)=O)C(C)C,0.858812303245326
115685,Please optimize the molecule CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1 to have a higher QED value.,CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)cc1,0.8139437217788521
2588,Please modify the molecule Cc1ccccc1C[NH+](C)CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 to decrease its QED value.,Cc1ccccc1C[NH+](C)CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1,0.6319590662361204
13158,Modify the molecule CCC[NH2+][C@@H]1CCC[C@H]([NH+](C)CC(C)(C)C)C1 to have a lower QED value.,CCC[NH2+][C@@H]1CCC[C@H]([NH+](C)CC(C)(C)C)C1,0.7126532572798626
69454,Optimize the molecule COc1ccc(Br)c(C[NH+]2CC[C@@]3(CCOC3)C2)c1 to have a higher QED value.,COc1ccc(Br)c(C[NH+]2CC[C@@]3(CCOC3)C2)c1,0.9124020481331002
199760,Modify the molecule CN(CCOc1ccccc1)C(=O)Nc1cccnc1-n1cncn1 to decrease its QED value.,CN(CCOc1ccccc1)C(=O)Nc1cccnc1-n1cncn1,0.7446442171399728
126319,Please modify the molecule O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)Nc2nccs2)cc1 to decrease its QED value.,O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)Nc2nccs2)cc1,0.5200087803550015
9732,Optimize the molecule O=Cc1cc(F)c(OCC(=O)N2CCCCCC2)c(F)c1 to have a lower QED value.,O=Cc1cc(F)c(OCC(=O)N2CCCCCC2)c(F)c1,0.8024389159127792
85701,Please optimize the molecule C[C@H]1CCN(C)C(=O)C1(C)C to have a higher QED value.,C[C@H]1CCN(C)C(=O)C1(C)C,0.5189988769533573
12824,Please optimize the molecule CCCn1nc(C(=O)NCC2CCCCC2)c2ccccc2c1=O to have a lower QED value.,CCCn1nc(C(=O)NCC2CCCCC2)c2ccccc2c1=O,0.9174899695431316
156504,Modify the molecule Cc1oc(C(=O)NCC2(O)CCCCCC2)cc1S(=O)(=O)N(C)C to decrease its QED value.,Cc1oc(C(=O)NCC2(O)CCCCCC2)cc1S(=O)(=O)N(C)C,0.7798170439328034
195387,Please modify the molecule Cc1cc2cc(C(=O)NC[C@@H](c3ccc(F)cc3)[NH+](C)C)ccc2o1 to decrease its QED value.,Cc1cc2cc(C(=O)NC[C@@H](c3ccc(F)cc3)[NH+](C)C)ccc2o1,0.7489966974638872
203953,Please optimize the molecule C[C@@H]1CN(C(=O)c2ccccc2)c2ccccc2N(CC(=O)N2CCOCC2)C1=O to have a lower QED value.,C[C@@H]1CN(C(=O)c2ccccc2)c2ccccc2N(CC(=O)N2CCOCC2)C1=O,0.7820672673400573
10407,Modify the molecule Cc1ccc(C(N)=O)cc1NC(=O)NC1[C@@H](C)CCC[C@@H]1C to decrease its QED value.,Cc1ccc(C(N)=O)cc1NC(=O)NC1[C@@H](C)CCC[C@@H]1C,0.8015281758947757
175542,Modify the molecule Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cccc(C)n3)c2)c1 to decrease its QED value.,Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cccc(C)n3)c2)c1,0.6234817025552611
9212,Optimize the molecule O=C(Oc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN1C(=O)c1ccco1 to have a higher QED value.,O=C(Oc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN1C(=O)c1ccco1,0.6215107257934673
2613,Modify the molecule O=S(=O)(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 to have a higher QED value.,O=S(=O)(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(F)cc1,0.6333217153732207
141704,Modify the molecule O=c1[nH]c([O-])nc(C=Cc2c[nH]c3ccccc23)c1[N+](=O)[O-] to decrease its QED value.,O=c1[nH]c([O-])nc(C=Cc2c[nH]c3ccccc23)c1[N+](=O)[O-],0.5575365771465243
130940,Optimize the molecule C[C@H]1CCN(C(=O)Nc2ncnn2C)CC[NH+]1Cc1ccccc1 to have a higher QED value.,C[C@H]1CCN(C(=O)Nc2ncnn2C)CC[NH+]1Cc1ccccc1,0.862974193368369
111401,Please modify the molecule COc1ccc(OC)c(C[NH+]2CCN(Cc3noc(C4CC4)n3)CC2)c1 to decrease its QED value.,COc1ccc(OC)c(C[NH+]2CCN(Cc3noc(C4CC4)n3)CC2)c1,0.7912745479589764
168706,Optimize the molecule Cc1c([C@H](C)[NH2+][C@@H](C)C(=O)N2CCOCC2)oc2ccccc12 to have a lower QED value.,Cc1c([C@H](C)[NH2+][C@@H](C)C(=O)N2CCOCC2)oc2ccccc12,0.931913955290703
134233,Please modify the molecule CC[C@@](C)([NH3+])CN(C)Cc1ccoc1 to increase its QED value.,CC[C@@](C)([NH3+])CN(C)Cc1ccoc1,0.768497214913442
28096,Please modify the molecule C[C@H](NC(=O)C[C@H]1C=CCC1)c1c(F)cccc1Cl to increase its QED value.,C[C@H](NC(=O)C[C@H]1C=CCC1)c1c(F)cccc1Cl,0.8301929460611323
234385,Modify the molecule COc1ccc(-c2noc(Cn3nc(C)c4ccccc4c3=O)n2)cc1OC to have a higher QED value.,COc1ccc(-c2noc(Cn3nc(C)c4ccccc4c3=O)n2)cc1OC,0.5271209716033358
94405,Optimize the molecule CC(C)C[C@@H](OC(=O)c1cnns1)c1ccccn1 to have a higher QED value.,CC(C)C[C@@H](OC(=O)c1cnns1)c1ccccn1,0.7861675189393934
120818,Optimize the molecule C[NH+](C)C1CCN(C(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)CC1 to have a lower QED value.,C[NH+](C)C1CCN(C(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)CC1,0.7818320809820541
93941,Please optimize the molecule S=C(Nc1cccc(Cl)c1)N(Cc1ccc(Cl)cc1)Cc1ccco1 to have a higher QED value.,S=C(Nc1cccc(Cl)c1)N(Cc1ccc(Cl)cc1)Cc1ccco1,0.5414193529831958
100977,Please modify the molecule CCCn1c(C)nnc1S[C@H](C)C(=O)N[C@H](C)c1ccc(F)cc1 to decrease its QED value.,CCCn1c(C)nnc1S[C@H](C)C(=O)N[C@H](C)c1ccc(F)cc1,0.77667129049856
78667,Modify the molecule Cc1cccc(NC(=O)C(=O)NCCC[NH+]2CCCCC2)c1Cl to decrease its QED value.,Cc1cccc(NC(=O)C(=O)NCCC[NH+]2CCCCC2)c1Cl,0.5571170565641527
37530,Modify the molecule COc1cccc(/N=C(\Nc2cccc(OC)c2)C2=C([O-])c3ccccc3C(=O)C2=O)c1 to decrease its QED value.,COc1cccc(/N=C(\Nc2cccc(OC)c2)C2=C([O-])c3ccccc3C(=O)C2=O)c1,0.3806724970744663
212801,Please modify the molecule O=Cc1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1 to decrease its QED value.,O=Cc1ccc(C(=O)OCC(=O)Nc2cc(F)cc(F)c2)cc1,0.6789447870018012
104052,Please modify the molecule O=C(NCC1CCN(c2nsc3ccccc23)CC1)c1cc([N+](=O)[O-])ccc1Cl to decrease its QED value.,O=C(NCC1CCN(c2nsc3ccccc23)CC1)c1cc([N+](=O)[O-])ccc1Cl,0.47504855388262285
2570,Optimize the molecule CCc1cccc2c(/C=N/n3c(C)nnc3C)c[nH]c12 to have a higher QED value.,CCc1cccc2c(/C=N/n3c(C)nnc3C)c[nH]c12,0.7417267529214505
226900,Modify the molecule C[C@@H](NC(=O)CC1=c2ccccc2=[NH+]C1)C(=O)NCc1ccccc1 to decrease its QED value.,C[C@@H](NC(=O)CC1=c2ccccc2=[NH+]C1)C(=O)NCc1ccccc1,0.6176466612301119
141693,Please modify the molecule CCc1cccc(NC(=O)[C@H](C)n2c3ccccc3c3nc(=O)cc(C)n32)c1 to increase its QED value.,CCc1cccc(NC(=O)[C@H](C)n2c3ccccc3c3nc(=O)cc(C)n32)c1,0.5918927061804319
199770,Modify the molecule CCc1ccc(C2=CCN(C(=O)C3CCN(C(=O)C(C)(C)C)CC3)CC2)cc1 to have a higher QED value.,CCc1ccc(C2=CCN(C(=O)C3CCN(C(=O)C(C)(C)C)CC3)CC2)cc1,0.7878947367077035
123542,Please modify the molecule CC[C@H]1CCC[C@H](O[C@@H]2CC[C@]([NH2+]C(C)C)(C(=O)[O-])C2)C1 to increase its QED value.,CC[C@H]1CCC[C@H](O[C@@H]2CC[C@]([NH2+]C(C)C)(C(=O)[O-])C2)C1,0.7947168019105314
173320,Please optimize the molecule C[C@H]1COC2(CC[NH+](Cc3c[nH]nc3-c3cccc(Cl)c3)CC2)O1 to have a lower QED value.,C[C@H]1COC2(CC[NH+](Cc3c[nH]nc3-c3cccc(Cl)c3)CC2)O1,0.8921642992428243
219758,Modify the molecule O=C(c1cc(C2CC[NH+](Cc3ccc(Cl)cc3)CC2)no1)N1CCC[C@H](O)C1 to increase its QED value.,O=C(c1cc(C2CC[NH+](Cc3ccc(Cl)cc3)CC2)no1)N1CCC[C@H](O)C1,0.815918492533836
141296,Optimize the molecule O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCSCC1 to have a lower QED value.,O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCSCC1,0.8579375735535623
230212,Please optimize the molecule CN[C@]1(C(=O)OC)CCC[C@H]1CC[NH+]1CCCCCCC1 to have a lower QED value.,CN[C@]1(C(=O)OC)CCC[C@H]1CC[NH+]1CCCCCCC1,0.7484328787013123
233900,Modify the molecule CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)N(C)C)[C@@H]2NC(=S)N1c1ccc(Cl)cc1 to increase its QED value.,CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)N(C)C)[C@@H]2NC(=S)N1c1ccc(Cl)cc1,0.7180679206776847
37501,Please modify the molecule Cc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)c(C)c1 to decrease its QED value.,Cc1ccc(NC(=O)c2ccc(-c3csc(C)n3)cc2)c(C)c1,0.7380360549915234
148495,Please modify the molecule O=C(c1c(F)cccc1F)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1 to increase its QED value.,O=C(c1c(F)cccc1F)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1,0.40740801363989565
122512,Please optimize the molecule CCCCOCCNC(=O)[C@@H]1CCO[C@H]1C to have a higher QED value.,CCCCOCCNC(=O)[C@@H]1CCO[C@H]1C,0.6702205207152616
113475,Modify the molecule CCN(C(=O)CCCn1cc[nH+]c1C)[C@@H](C)c1ccc(C#N)cc1 to have a higher QED value.,CCN(C(=O)CCCn1cc[nH+]c1C)[C@@H](C)c1ccc(C#N)cc1,0.7855411938956278
49349,Modify the molecule CCCc1cc(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)n(C)n1 to decrease its QED value.,CCCc1cc(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)n(C)n1,0.8373351642881253
100694,Modify the molecule S=C(NCc1cccs1)NC1CCC(c2ccccc2)CC1 to have a lower QED value.,S=C(NCc1cccs1)NC1CCC(c2ccccc2)CC1,0.8106015449056135
209187,Modify the molecule CC1CC(NC(=O)CSCc2cccc(Cl)c2)C1 to have a lower QED value.,CC1CC(NC(=O)CSCc2cccc(Cl)c2)C1,0.8962102899318843
224816,Please optimize the molecule Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)cc1 to have a higher QED value.,Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)cc1,0.7092506128648378
102838,Modify the molecule COc1ccc(CC(=O)N[C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc1 to increase its QED value.,COc1ccc(CC(=O)N[C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cc1,0.7102911000243679
102844,Please modify the molecule CN(c1cc(C(N)=O)ccn1)C1CCOCC1 to increase its QED value.,CN(c1cc(C(N)=O)ccn1)C1CCOCC1,0.840870812986239
147642,Modify the molecule CC(C)(C)[C@H]1[C@H]2[NH+]=c3ccccc3=C2CCN1C(=O)c1nc2ncccn2n1 to have a lower QED value.,CC(C)(C)[C@H]1[C@H]2[NH+]=c3ccccc3=C2CCN1C(=O)c1nc2ncccn2n1,0.6113686576351751
147170,Please modify the molecule C=CCNC(=O)C(=O)NC[C@H](c1cccn1C)[NH+]1CCc2ccccc2C1 to decrease its QED value.,C=CCNC(=O)C(=O)NC[C@H](c1cccn1C)[NH+]1CCc2ccccc2C1,0.501756547368148
60652,Please modify the molecule Cn1cc(C[NH2+]CCCN2CC[NH+](C)CC2)c(-c2ccccc2)n1 to increase its QED value.,Cn1cc(C[NH2+]CCCN2CC[NH+](C)CC2)c(-c2ccccc2)n1,0.66451127707465
132206,Optimize the molecule Cc1cc(N)n(Cc2ccccn2)[nH+]1 to have a lower QED value.,Cc1cc(N)n(Cc2ccccn2)[nH+]1,0.7531389548517182
130116,Please modify the molecule C[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCCCC1)C[C@@H](C)O to increase its QED value.,C[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCCCC1)C[C@@H](C)O,0.8218169279379609
113224,Please optimize the molecule CS(=O)(=O)N1CCC([NH2+]Cc2cc(F)c([O-])c(F)c2)CC1 to have a lower QED value.,CS(=O)(=O)N1CCC([NH2+]Cc2cc(F)c([O-])c(F)c2)CC1,0.8143836364877205
205354,Modify the molecule O=C(C[C@H]1COCCN1Cc1ccsc1)N1CCC(F)(F)CC1 to have a higher QED value.,O=C(C[C@H]1COCCN1Cc1ccsc1)N1CCC(F)(F)CC1,0.8416763220170691
219487,Please optimize the molecule O=C(CN(CCO)c1ccccc1)N1CCc2[nH]c3ccccc3c2C1 to have a higher QED value.,O=C(CN(CCO)c1ccccc1)N1CCc2[nH]c3ccccc3c2C1,0.7441969989868724
32622,Please modify the molecule Cc1cc(C(=O)NNC(=O)c2cnn(C(C)C)c2C)c(C)o1 to increase its QED value.,Cc1cc(C(=O)NNC(=O)c2cnn(C(C)C)c2C)c(C)o1,0.8493789998511133
6516,Please modify the molecule Cc1nnc2ccc(C(=O)NC[C@@H]3CC(=O)N(Cc4ccccc4)C3)cn12 to increase its QED value.,Cc1nnc2ccc(C(=O)NC[C@@H]3CC(=O)N(Cc4ccccc4)C3)cn12,0.7498347379426651
79778,Modify the molecule CCO[C@H](CCNC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1)C(C)C to increase its QED value.,CCO[C@H](CCNC(=O)N1CCC[C@H](c2nc3ccccc3o2)C1)C(C)C,0.7909190529789459
4302,Optimize the molecule CCCc1cc(NC(=O)C(=O)NCc2ccccc2Cl)n(C)n1 to have a lower QED value.,CCCc1cc(NC(=O)C(=O)NCc2ccccc2Cl)n(C)n1,0.8235722343004379
85310,Please modify the molecule COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)cc1OC to increase its QED value.,COc1ccc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)cc1OC,0.579012872091542
203056,Modify the molecule C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(CC2=NC(=O)C3=C(c4cccs4)CSC3=N2)CC1 to have a lower QED value.,C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(CC2=NC(=O)C3=C(c4cccs4)CSC3=N2)CC1,0.729283792004517
83982,Please modify the molecule COC(=O)COc1ccc(OC)c(N)c1 to increase its QED value.,COC(=O)COc1ccc(OC)c(N)c1,0.5896166531645337
82326,Modify the molecule Cc1ccc(C(N)=[NH2+])c(N2C[C@@H](C)[C@@H](C)C2)n1 to decrease its QED value.,Cc1ccc(C(N)=[NH2+])c(N2C[C@@H](C)[C@@H](C)C2)n1,0.5555993689570492
101696,Please modify the molecule O=C(Nc1ccc(Cl)cn1)c1sccc1OC(F)F to increase its QED value.,O=C(Nc1ccc(Cl)cn1)c1sccc1OC(F)F,0.9377369567908347
20671,Please modify the molecule Nc1nc(N2CCC[C@H]2[C@@H]2CCC[NH2+]2)ccc1[N+](=O)[O-] to decrease its QED value.,Nc1nc(N2CCC[C@H]2[C@@H]2CCC[NH2+]2)ccc1[N+](=O)[O-],0.6099664201396724
9831,Please optimize the molecule O=C(OCc1nnsc1Cl)c1cccc(N2CCCS2(=O)=O)c1 to have a lower QED value.,O=C(OCc1nnsc1Cl)c1cccc(N2CCCS2(=O)=O)c1,0.7621311205184567
82144,Modify the molecule CC(C)OCC[S@](=O)Cc1ccc(I)cc1 to have a higher QED value.,CC(C)OCC[S@](=O)Cc1ccc(I)cc1,0.7361984412713584
249376,Modify the molecule CC(C)C[NH+](C1CC1)[C@H]1CCC(C)(C)[C@@H]1O to decrease its QED value.,CC(C)C[NH+](C1CC1)[C@H]1CCC(C)(C)[C@@H]1O,0.7405330026642795
138391,Optimize the molecule CC1CCC(OCCCn2cnc3c(N)ncnc32)CC1 to have a lower QED value.,CC1CCC(OCCCn2cnc3c(N)ncnc32)CC1,0.8549732525433493
234789,Please modify the molecule Cc1cc(C(=O)N2C[C@H](C)OCC2(C)C)c(C)n1-c1nccs1 to decrease its QED value.,Cc1cc(C(=O)N2C[C@H](C)OCC2(C)C)c(C)n1-c1nccs1,0.8478243081445197
38343,Please optimize the molecule Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccc(F)cc1 to have a lower QED value.,Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccc(F)cc1,0.7251328410771068
102994,Modify the molecule CCc1ccsc1CNC(=O)NNC(=O)COc1ccc(F)cc1 to have a higher QED value.,CCc1ccsc1CNC(=O)NNC(=O)COc1ccc(F)cc1,0.6991938263403638
211023,Modify the molecule CN1C(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)=N[C@H]2C=CC=C[C@H]21 to have a higher QED value.,CN1C(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)=N[C@H]2C=CC=C[C@H]21,0.5033191408304127
169111,Please optimize the molecule COc1ccc(CCNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1OC to have a lower QED value.,COc1ccc(CCNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1OC,0.4730743858252039
67629,Please modify the molecule CCN(C(=O)/C=C/c1ccc(F)cc1)[C@H](C)Cc1ccc(OC)cc1 to decrease its QED value.,CCN(C(=O)/C=C/c1ccc(F)cc1)[C@H](C)Cc1ccc(OC)cc1,0.7017683959252333
115812,Optimize the molecule COc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cn(C(C)C)cn4)C3)sc2c1 to have a lower QED value.,COc1ccc2nc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cn(C(C)C)cn4)C3)sc2c1,0.6019909806469899
203576,Optimize the molecule CC(=O)N[C@@H](CC(=O)NC[C@@H](O)c1ccc(F)cc1)c1ccccc1 to have a lower QED value.,CC(=O)N[C@@H](CC(=O)NC[C@@H](O)c1ccc(F)cc1)c1ccccc1,0.720748508271204
188553,Modify the molecule CC1(C)C(=O)O[C@H](c2ccc(F)cc2Cl)C2(CCCCC2)C1=O to increase its QED value.,CC1(C)C(=O)O[C@H](c2ccc(F)cc2Cl)C2(CCCCC2)C1=O,0.5538943806312551
36749,Optimize the molecule N#C[C@@H]1CNCCN1CCOc1ccc(F)cc1 to have a lower QED value.,N#C[C@@H]1CNCCN1CCOc1ccc(F)cc1,0.8646084845717752
25743,Please optimize the molecule Cc1ccc2c(c1)-c1c(c(C(=O)Nc3ccc(F)cc3F)nn1C)CS2 to have a lower QED value.,Cc1ccc2c(c1)-c1c(c(C(=O)Nc3ccc(F)cc3F)nn1C)CS2,0.7198471629362526
86205,Please modify the molecule Cc1nn2c(C)nnc2c2nn(-c3cccc(Cl)c3)c(C)c12 to increase its QED value.,Cc1nn2c(C)nnc2c2nn(-c3cccc(Cl)c3)c(C)c12,0.5417917836732372
106480,Please optimize the molecule CCN(Cc1ccccn1)C(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F to have a lower QED value.,CCN(Cc1ccccn1)C(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F,0.8455182845611974
102347,Please optimize the molecule COc1ccc(-n2cc(CN3CCNC(=O)C3)c(-c3cccc(F)c3)n2)cc1 to have a lower QED value.,COc1ccc(-n2cc(CN3CCNC(=O)C3)c(-c3cccc(F)c3)n2)cc1,0.7393249162534675
179156,Modify the molecule O=C([O-])c1ccc(CN2CCCCC2=O)cc1 to decrease its QED value.,O=C([O-])c1ccc(CN2CCCCC2=O)cc1,0.7647819586641202
174637,Please optimize the molecule C#CCNC(=O)N(CC)Cc1cc(Br)ccc1O to have a higher QED value.,C#CCNC(=O)N(CC)Cc1cc(Br)ccc1O,0.8386044022934794
185101,Modify the molecule CNC(=O)c1cccc(CNc2ccccc2Cc2ccccc2)c1 to have a lower QED value.,CNC(=O)c1cccc(CNc2ccccc2Cc2ccccc2)c1,0.7092855638014726
235586,Please modify the molecule C[NH+](C/C=C/c1ccco1)CCC(F)(F)F to increase its QED value.,C[NH+](C/C=C/c1ccco1)CCC(F)(F)F,0.8214136794189328
235004,Optimize the molecule O=C(CCl)Nc1nc(-c2ccc(Cl)cc2)cs1 to have a higher QED value.,O=C(CCl)Nc1nc(-c2ccc(Cl)cc2)cs1,0.8756019759362782
98339,Please optimize the molecule CCN[C@]1(C(=O)OC)CC[C@@H](OC)C1 to have a higher QED value.,CCN[C@]1(C(=O)OC)CC[C@@H](OC)C1,0.6803521149862113
209835,Modify the molecule COC(=O)ON1C(=O)c2ccccc2N[C@H]1c1ccccc1[N+](=O)[O-] to have a higher QED value.,COC(=O)ON1C(=O)c2ccccc2N[C@H]1c1ccccc1[N+](=O)[O-],0.5179605707715023
204428,Please modify the molecule CCOC(=O)[C@H]1CCCN(CN2CCCCC2=O)C1 to decrease its QED value.,CCOC(=O)[C@H]1CCCN(CN2CCCCC2=O)C1,0.7196576693690848
69565,Modify the molecule CCC[C@@H]1CN(C(=O)c2cc(OC)c(OC)cc2C)CCO1 to have a lower QED value.,CCC[C@@H]1CN(C(=O)c2cc(OC)c(OC)cc2C)CCO1,0.8388830169427987
177888,Modify the molecule C[C@H]1CC[C@@H](C)N(C(=O)[C@@H]2CCC(=O)N(C)[C@@H]2c2cnn(C)c2)C1 to have a lower QED value.,C[C@H]1CC[C@@H](C)N(C(=O)[C@@H]2CCC(=O)N(C)[C@@H]2c2cnn(C)c2)C1,0.8319123516991352
179860,Modify the molecule CCc1ccc(C[C@@H](O)c2ccc(OC)c(Br)c2)nc1 to decrease its QED value.,CCc1ccc(C[C@@H](O)c2ccc(OC)c(Br)c2)nc1,0.9054696468511431
91625,Modify the molecule O=C(N[C@@H](c1ccccc1)c1cccc(F)c1)N1CCC2(C1)OCCO2 to have a higher QED value.,O=C(N[C@@H](c1ccccc1)c1cccc(F)c1)N1CCC2(C1)OCCO2,0.9195596927331853
103358,Optimize the molecule Cc1cc2c(cc1C)O[C@H](C(=O)N1CCc3c(sc(N)c3C#N)C1)C2 to have a higher QED value.,Cc1cc2c(cc1C)O[C@H](C(=O)N1CCc3c(sc(N)c3C#N)C1)C2,0.8547793998087561
226299,Please modify the molecule O=C(N1CCc2ccc([N+](=O)[O-])cc21)C1(c2ccc(Cl)cc2)CCOCC1 to increase its QED value.,O=C(N1CCc2ccc([N+](=O)[O-])cc21)C1(c2ccc(Cl)cc2)CCOCC1,0.5922730100861662
198087,Please optimize the molecule CCNC(=O)c1cccc(NC(=S)NC(=O)CC2CCCC2)c1 to have a lower QED value.,CCNC(=O)c1cccc(NC(=S)NC(=O)CC2CCCC2)c1,0.7248138561193062
7716,Please modify the molecule Cc1ccc(C(=O)N(C)CCOc2ccccc2F)cn1 to increase its QED value.,Cc1ccc(C(=O)N(C)CCOc2ccccc2F)cn1,0.8492127825795385
115501,Modify the molecule CC[C@@H]1C(=O)NCCN1S(=O)(=O)C[C@@H](C)CCl to decrease its QED value.,CC[C@@H]1C(=O)NCCN1S(=O)(=O)C[C@@H](C)CCl,0.7425714245113862
22960,Modify the molecule CC(C)C[NH+]1CC[C@H](N2CCOCC2)C[C@H]1C to have a lower QED value.,CC(C)C[NH+]1CC[C@H](N2CCOCC2)C[C@H]1C,0.7707014354555014
87182,Please modify the molecule NC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1 to increase its QED value.,NC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1,0.8663096390818963
97408,Optimize the molecule Cc1sc(C(=O)NCCS(N)(=O)=O)cc1-c1ccc(F)cc1 to have a lower QED value.,Cc1sc(C(=O)NCCS(N)(=O)=O)cc1-c1ccc(F)cc1,0.8692792275975284
24029,Please modify the molecule CC(C)S(=O)(=O)CC(=O)NC[C@@H](C)c1nc(-c2ccccc2)no1 to decrease its QED value.,CC(C)S(=O)(=O)CC(=O)NC[C@@H](C)c1nc(-c2ccccc2)no1,0.8155913310312383
53538,Please optimize the molecule CN1C[C@@H](NC(=O)CCCOc2cccnc2)CC1=O to have a lower QED value.,CN1C[C@@H](NC(=O)CCCOc2cccnc2)CC1=O,0.7724197868712877
64068,Modify the molecule COC(=O)[C@H]1C[NH+](CCCc2ccccc2)C[C@H]1C to have a higher QED value.,COC(=O)[C@H]1C[NH+](CCCc2ccccc2)C[C@H]1C,0.8008129217987623
235037,Optimize the molecule CCCC(=O)N1CSC[C@H]1C(=O)NCCC[NH+]1C[C@@H](C)C[C@@H](C)C1 to have a lower QED value.,CCCC(=O)N1CSC[C@H]1C(=O)NCCC[NH+]1C[C@@H](C)C[C@@H](C)C1,0.6622704818625494
206573,Optimize the molecule CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cc(OC)c(OC)c(OC)c1)N2 to have a lower QED value.,CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cc(OC)c(OC)c(OC)c1)N2,0.5503253657791213
233658,Optimize the molecule Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1cccc2ccccc12 to have a lower QED value.,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1cccc2ccccc12,0.6438148961895996
97026,Optimize the molecule O=C(N/N=C/c1cccc(O)c1)[C@H]1C=C(C23CC4CC(CC(C4)C2)C3)N=N1 to have a higher QED value.,O=C(N/N=C/c1cccc(O)c1)[C@H]1C=C(C23CC4CC(CC(C4)C2)C3)N=N1,0.6291382681223668
14289,Please optimize the molecule CC[C@@H]1CN(C(=O)N[C@@H](C)c2noc(Cc3ccccc3)n2)C[C@H](C)O1 to have a lower QED value.,CC[C@@H]1CN(C(=O)N[C@@H](C)c2noc(Cc3ccccc3)n2)C[C@H](C)O1,0.888740492358178
125044,Optimize the molecule CC(=O)NC(C(=O)OCC(=O)c1ccc(Br)cc1)=C(C)C to have a higher QED value.,CC(=O)NC(C(=O)OCC(=O)c1ccc(Br)cc1)=C(C)C,0.5012590040272322
134062,Optimize the molecule COC(=O)c1ccc(C)c(NC(=O)c2ccc(C[NH+]3CCc4ccccc4C3)cc2)c1 to have a higher QED value.,COC(=O)c1ccc(C)c(NC(=O)c2ccc(C[NH+]3CCc4ccccc4C3)cc2)c1,0.6295700459412162
47992,Please modify the molecule CC/C=C(/C)C(=O)N1CSC[C@H]1C(=O)NCCc1ncc(CC)s1 to decrease its QED value.,CC/C=C(/C)C(=O)N1CSC[C@H]1C(=O)NCCc1ncc(CC)s1,0.7527200335738444
105076,Optimize the molecule C[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCC1)C[C@@H](C)O to have a lower QED value.,C[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCC1)C[C@@H](C)O,0.8469415377845668
17807,Optimize the molecule CNS(=O)(=O)c1cc(C(=O)NCCOc2cccc(C)c2)c(C)o1 to have a higher QED value.,CNS(=O)(=O)c1cc(C(=O)NCCOc2cccc(C)c2)c(C)o1,0.7380145082628883
79555,Please modify the molecule CCCc1ccc(NC(=O)CONC(=O)C2CCCC2)cc1 to decrease its QED value.,CCCc1ccc(NC(=O)CONC(=O)C2CCCC2)cc1,0.7611825157748686
68638,Please optimize the molecule O=C(CCCn1ccnn1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 to have a higher QED value.,O=C(CCCn1ccnn1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1,0.7068141939162117
131033,Please modify the molecule O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)n2c(nc3ccccc32)N1 to decrease its QED value.,O=C1C[C@@H](C(=O)Nc2ccc(Br)cc2)n2c(nc3ccccc32)N1,0.7107853394518125
214569,Please optimize the molecule C[C@H](NC(=O)N1CCC[C@@H](O)C1)c1ccc(OC(F)(F)F)cc1 to have a higher QED value.,C[C@H](NC(=O)N1CCC[C@@H](O)C1)c1ccc(OC(F)(F)F)cc1,0.8946616560497292
155297,Modify the molecule Cc1ccc(F)cc1NC(=O)N[C@H](C)C(C)C to increase its QED value.,Cc1ccc(F)cc1NC(=O)N[C@H](C)C(C)C,0.8330786554854087
32806,Please optimize the molecule Cc1ccc(CNC(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)c(N(C)C)c1 to have a higher QED value.,Cc1ccc(CNC(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)c(N(C)C)c1,0.8363546602588294
169099,Please optimize the molecule CCOC(=O)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 to have a higher QED value.,CCOC(=O)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1,0.5998473946355775
65449,Modify the molecule COc1cccc(CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c1 to decrease its QED value.,COc1cccc(CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)c1,0.807565912483377
116481,Optimize the molecule CN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc[n+]([O-])c1 to have a higher QED value.,CN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc[n+]([O-])c1,0.633889331276547
244706,Please modify the molecule Cc1ccnc(NNC(=O)CCc2nc(-c3ccoc3)no2)c1 to increase its QED value.,Cc1ccnc(NNC(=O)CCc2nc(-c3ccoc3)no2)c1,0.671131191417914
42860,Modify the molecule CCc1c(C)sc(NC(=S)NC(=O)c2ccccc2)c1C(=O)OC to increase its QED value.,CCc1c(C)sc(NC(=S)NC(=O)c2ccccc2)c1C(=O)OC,0.6432503766549509
61113,Optimize the molecule [NH3+]CCCc1ccc(C2CC2)cc1 to have a higher QED value.,[NH3+]CCCc1ccc(C2CC2)cc1,0.723457540597834
136157,Please optimize the molecule CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC to have a higher QED value.,CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC,0.501535108932864
37521,Please modify the molecule N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1 to increase its QED value.,N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1,0.8748681504375545
150947,Please modify the molecule Cn1cnc(CNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1 to decrease its QED value.,Cn1cnc(CNC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)n1,0.676312156117613
71321,Optimize the molecule Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)no1 to have a lower QED value.,Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)no1,0.9342112212853425
236677,Please optimize the molecule CCCC[C@H](Br)C(=O)NC1=c2ccccc2=[NH+][C@@H]1C(=O)OC to have a lower QED value.,CCCC[C@H](Br)C(=O)NC1=c2ccccc2=[NH+][C@@H]1C(=O)OC,0.506340605567934
69999,Please optimize the molecule CC(C)[C@H](C)[C@H](O)Cc1nc2ccccc2s1 to have a higher QED value.,CC(C)[C@H](C)[C@H](O)Cc1nc2ccccc2s1,0.899418214064521
179044,Modify the molecule O=C(N[C@H]1CCCc2ccccc21)C(Cl)(Cl)Cl to have a lower QED value.,O=C(N[C@H]1CCCc2ccccc21)C(Cl)(Cl)Cl,0.7880698672189238
218285,Modify the molecule Cc1cc2c(cc1C)O[C@H](C(=O)Nc1ccccc1N1C(=O)CCC1=O)C2 to have a lower QED value.,Cc1cc2c(cc1C)O[C@H](C(=O)Nc1ccccc1N1C(=O)CCC1=O)C2,0.8499788838555244
47904,Optimize the molecule O=C(CNc1cccc(F)c1)Nc1ccc(SC(F)F)cc1 to have a lower QED value.,O=C(CNc1cccc(F)c1)Nc1ccc(SC(F)F)cc1,0.782164044302277
11083,Optimize the molecule C[C@@H](NC(=O)CN1C(=O)NC(=O)C1(C)C)c1ccc(F)cc1Cl to have a lower QED value.,C[C@@H](NC(=O)CN1C(=O)NC(=O)C1(C)C)c1ccc(F)cc1Cl,0.8219716876420159
142443,Please optimize the molecule NC(=S)c1c(F)cccc1Nc1ccc(S(N)(=O)=O)cc1 to have a higher QED value.,NC(=S)c1c(F)cccc1Nc1ccc(S(N)(=O)=O)cc1,0.7452942063370226
5164,Please optimize the molecule CC1=CN2N=C(C(=O)N3CCC[C@H](c4cc(=O)[nH]cn4)C3)[C@@H](Cl)[C@@H]2N=C1 to have a higher QED value.,CC1=CN2N=C(C(=O)N3CCC[C@H](c4cc(=O)[nH]cn4)C3)[C@@H](Cl)[C@@H]2N=C1,0.7832771094148928
221749,Please modify the molecule C[C@@H]1CC(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)C[C@@H](C)O1 to decrease its QED value.,C[C@@H]1CC(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)C[C@@H](C)O1,0.8699697253740701
17602,Please modify the molecule CN(C)C(=O)[C@@H]1CC[C@H](CNc2ncc(Cl)cn2)O1 to decrease its QED value.,CN(C)C(=O)[C@@H]1CC[C@H](CNc2ncc(Cl)cn2)O1,0.8991263052236573
23138,Modify the molecule COc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C)cc2OCc2ccccc2)c1 to decrease its QED value.,COc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C)cc2OCc2ccccc2)c1,0.4630636336603494
102673,Please optimize the molecule NC(=O)c1cnc(NCc2ccc(N3CCCCC3)[nH+]c2)c(Cl)c1 to have a higher QED value.,NC(=O)c1cnc(NCc2ccc(N3CCCCC3)[nH+]c2)c(Cl)c1,0.8690821054023116
216007,Please optimize the molecule CC(C)(CNC(=O)C(=O)Nc1ccc(C(N)=O)c(F)c1)c1ccncc1 to have a higher QED value.,CC(C)(CNC(=O)C(=O)Nc1ccc(C(N)=O)c(F)c1)c1ccncc1,0.700058472692697
96930,Please modify the molecule C[C@@H](NC(=O)Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1 to decrease its QED value.,C[C@@H](NC(=O)Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1,0.8516592151289288
165108,Modify the molecule Nc1cc[n+](Cc2ccccc2)cc1 to have a higher QED value.,Nc1cc[n+](Cc2ccccc2)cc1,0.7076075503252278
165803,Please modify the molecule COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(CC(=O)NC2CC2)CC1 to decrease its QED value.,COC(=O)[C@@H](c1cccc(C#N)c1)N1CCN(CC(=O)NC2CC2)CC1,0.7542465079080454
111103,Modify the molecule CCOCCN(C)S(=O)(=O)/C=C/c1ccccc1Cl to have a higher QED value.,CCOCCN(C)S(=O)(=O)/C=C/c1ccccc1Cl,0.7274815633457029
128052,Please optimize the molecule CC(=O)N[C@@H](C(=O)NCc1csc(-c2ccccc2)n1)C(C)C to have a higher QED value.,CC(=O)N[C@@H](C(=O)NCc1csc(-c2ccccc2)n1)C(C)C,0.854503541166834
235537,Please modify the molecule N#CCSCCC[NH+]1CCC(NC(=O)c2ccccc2F)CC1 to decrease its QED value.,N#CCSCCC[NH+]1CCC(NC(=O)c2ccccc2F)CC1,0.7370220630168252
222573,Modify the molecule CCC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1c[nH]c3ccccc13)N2 to decrease its QED value.,CCC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1c[nH]c3ccccc13)N2,0.5540095478858039
41928,Optimize the molecule O=C(N[C@H]1CCN(c2c(F)cccc2F)C1=O)N1CCC[C@H](CCO)C1 to have a higher QED value.,O=C(N[C@H]1CCN(c2c(F)cccc2F)C1=O)N1CCC[C@H](CCO)C1,0.8534506643097959
106467,Modify the molecule OCCOc1ccccc1C[NH+]1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1 to increase its QED value.,OCCOc1ccccc1C[NH+]1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1,0.6243527493219748
203582,Modify the molecule CC1CC[NH+](C[C@H](O)COC[C@@H](C)c2ccccc2)CC1 to increase its QED value.,CC1CC[NH+](C[C@H](O)COC[C@@H](C)c2ccccc2)CC1,0.7981219080551466
38922,Please modify the molecule Cc1cc(C)c(C[NH2+]Cc2ccc(NC(=O)c3ccco3)cc2)cc1C to decrease its QED value.,Cc1cc(C)c(C[NH2+]Cc2ccc(NC(=O)c3ccco3)cc2)cc1C,0.7124359955345905
70467,Optimize the molecule C[C@H]1[C@H](c2ccccc2)CC[NH+]1CC(C)(C)S(C)(=O)=O to have a higher QED value.,C[C@H]1[C@H](c2ccccc2)CC[NH+]1CC(C)(C)S(C)(=O)=O,0.9086158652684001
219555,Please modify the molecule CCn1c([S-])nnc1CC[NH+]1CCN(c2cccc(C)c2C)CC1 to increase its QED value.,CCn1c([S-])nnc1CC[NH+]1CCN(c2cccc(C)c2C)CC1,0.8126545801539885
137555,Please modify the molecule Cc1cc(C)n([C@@H]2CCC[C@@](C#N)(NC(C)C)C2)n1 to increase its QED value.,Cc1cc(C)n([C@@H]2CCC[C@@](C#N)(NC(C)C)C2)n1,0.9088479781617009
99218,Modify the molecule CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CC[C@@H]4CC[C@H](C3)[NH+]4C)c12 to have a lower QED value.,CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CC[C@@H]4CC[C@H](C3)[NH+]4C)c12,0.9001247651502677
240329,Please modify the molecule COc1ccc(-c2nc(C)cc(=O)n2CC(=O)Nc2cc(C)ccc2C)cc1 to decrease its QED value.,COc1ccc(-c2nc(C)cc(=O)n2CC(=O)Nc2cc(C)ccc2C)cc1,0.7387512649634778
166166,Modify the molecule CCOc1cccc2sc(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)nc12 to have a higher QED value.,CCOc1cccc2sc(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)nc12,0.7119775670788048
201803,Please optimize the molecule CCOc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1 to have a lower QED value.,CCOc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1,0.6510386786578429
74489,Modify the molecule Cn1c(COc2ccccc2Cl)nn(C[NH+]2CCc3ccccc3C2)c1=S to have a higher QED value.,Cn1c(COc2ccccc2Cl)nn(C[NH+]2CCc3ccccc3C2)c1=S,0.6677360650635871
143885,Modify the molecule O=C(NCCCC1CCCC1)C(=O)Nc1ccc2[nH]ccc2c1 to decrease its QED value.,O=C(NCCCC1CCCC1)C(=O)Nc1ccc2[nH]ccc2c1,0.5856161843387406
48068,Modify the molecule COc1ccc(C[NH+]=[N+]=[N-])cc1[N+](=O)[O-] to increase its QED value.,COc1ccc(C[NH+]=[N+]=[N-])cc1[N+](=O)[O-],0.2564087394302773
106227,Please optimize the molecule CCC[C@H]1C(=O)NCC[NH+]1Cc1cc(Cl)ccc1O to have a lower QED value.,CCC[C@H]1C(=O)NCC[NH+]1Cc1cc(Cl)ccc1O,0.763038299462747
50714,Modify the molecule Cc1cccc(C(C)(C)[NH2+]Cc2ccc(-n3ccnc3)nc2)c1 to decrease its QED value.,Cc1cccc(C(C)(C)[NH2+]Cc2ccc(-n3ccnc3)nc2)c1,0.7873292101928853
240195,Optimize the molecule O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CC2 to have a lower QED value.,O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CC2,0.6452145261718414
74158,Modify the molecule Cc1cc2c(c(=O)n1CCc1ccccc1)[C@H](c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2 to have a lower QED value.,Cc1cc2c(c(=O)n1CCc1ccccc1)[C@H](c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2,0.49616330645353346
149602,Please modify the molecule C#CCN1CCN(C(=O)N[C@H](Cc2ccccc2OC)C(C)C)CC1 to increase its QED value.,C#CCN1CCN(C(=O)N[C@H](Cc2ccccc2OC)C(C)C)CC1,0.8058028354038141
94148,Please modify the molecule COc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3c(Cl)cccc3s2)cc(OC)c1OC to increase its QED value.,COc1cc(C(=O)N(C[C@H]2CCCO2)c2nc3c(Cl)cccc3s2)cc(OC)c1OC,0.5019161825252308
160294,Modify the molecule CC(C)OCCNC(=O)c1cc(N2CCSCC2)nc2ccccc12 to have a higher QED value.,CC(C)OCCNC(=O)c1cc(N2CCSCC2)nc2ccccc12,0.8038987274774141
203194,Modify the molecule O=C(c1cnoc1-c1ccccc1)N1CCN(c2ccccc2)C(=O)C1 to increase its QED value.,O=C(c1cnoc1-c1ccccc1)N1CCN(c2ccccc2)C(=O)C1,0.730640592609051
108,Please optimize the molecule CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl to have a higher QED value.,CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl,0.7729828471817598
239960,Modify the molecule Cc1cc2nc(C(C)C)[nH]c2cc1C to increase its QED value.,Cc1cc2nc(C(C)C)[nH]c2cc1C,0.7304238014971409
146575,Modify the molecule O=C(NC1(c2ccc(Br)cc2)CC1)N1CCOCC1 to decrease its QED value.,O=C(NC1(c2ccc(Br)cc2)CC1)N1CCOCC1,0.9076136567615538
33162,Modify the molecule CN(CCOCC1CC1)C(=O)C(=O)Nc1cccc(F)c1 to decrease its QED value.,CN(CCOCC1CC1)C(=O)C(=O)Nc1cccc(F)c1,0.6408830794956651
226539,Modify the molecule CCc1nc2c(s1)[C@H]([NH2+][C@@H]1CCCCC[C@@H]1CO)CCC2 to decrease its QED value.,CCc1nc2c(s1)[C@H]([NH2+][C@@H]1CCCCC[C@@H]1CO)CCC2,0.8400069840204174
182651,Please modify the molecule O=C(NNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1 to decrease its QED value.,O=C(NNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,0.5592140593772346
58205,Optimize the molecule C=CCCC[C@H](O)[C@](C)(CC)[NH+]1CCCCC1 to have a lower QED value.,C=CCCC[C@H](O)[C@](C)(CC)[NH+]1CCCCC1,0.5157936708775303
193557,Please optimize the molecule Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)Cc2cccnc2)C1 to have a higher QED value.,Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)Cc2cccnc2)C1,0.8696195535578451
72806,Please optimize the molecule Cc1ccc([C@H](C)NS(=O)(=O)CCC2CC2)cc1 to have a higher QED value.,Cc1ccc([C@H](C)NS(=O)(=O)CCC2CC2)cc1,0.8611606034147135
149052,Optimize the molecule Cc1ccccc1OCC(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1 to have a higher QED value.,Cc1ccccc1OCC(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1,0.793773467321086
73028,Modify the molecule Cc1cc(C)c(/C=N/NC(=O)c2ccc(Cl)cc2)c(C)c1 to increase its QED value.,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Cl)cc2)c(C)c1,0.6746410837737721
91613,Optimize the molecule C[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3c2C1 to have a lower QED value.,C[C@@H]1CCc2oc3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3c2C1,0.5328182336138442
124241,Modify the molecule CC(C)[C@H](O)CNS(=O)(=O)CC1CCC1 to decrease its QED value.,CC(C)[C@H](O)CNS(=O)(=O)CC1CCC1,0.7127643518649912
173961,Please optimize the molecule CCN(C[C@H](C)C#N)C(=O)Nc1cccc(C(=O)Nc2ccccc2)c1C to have a lower QED value.,CCN(C[C@H](C)C#N)C(=O)Nc1cccc(C(=O)Nc2ccccc2)c1C,0.8028896842843433
70028,Modify the molecule O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1cccnc1 to have a lower QED value.,O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1cccnc1,0.639439844250115
18295,Modify the molecule O=C(Cc1ccc(F)cc1F)Nc1cccc(OCC(F)(F)F)c1 to increase its QED value.,O=C(Cc1ccc(F)cc1F)Nc1cccc(OCC(F)(F)F)c1,0.8293115674525947
177360,Please modify the molecule CNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 to decrease its QED value.,CNS(=O)(=O)c1cccc(S(=O)(=O)Nc2cc(C)cc(C)c2)c1,0.8589891350288159
153473,Please optimize the molecule COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)c(OC)c1 to have a higher QED value.,COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)c(OC)c1,0.5331110300720475
237730,Please modify the molecule CC(C)c1cccc2sc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)nc12 to increase its QED value.,CC(C)c1cccc2sc(N3CCN(C(=O)[C@@H]4CCCCN4S(C)(=O)=O)CC3)nc12,0.7161420346999634
219387,Please modify the molecule CCOc1cc(/C=C2\SC(=S)N(CCN3CCOCC3)C2=O)ccc1O to increase its QED value.,CCOc1cc(/C=C2\SC(=S)N(CCN3CCOCC3)C2=O)ccc1O,0.5868286235633068
247287,Modify the molecule Cc1cnc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)s1 to have a lower QED value.,Cc1cnc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)s1,0.6142897657051405
33264,Optimize the molecule CSc1ccc(CN(C)C(=O)C(=O)Nc2ccccc2F)cc1 to have a lower QED value.,CSc1ccc(CN(C)C(=O)C(=O)Nc2ccccc2F)cc1,0.6911077014144301
94142,Modify the molecule CCC[NH2+][C@@]1(C(N)=O)CCC[C@@H](Sc2cccc(C)c2)C1 to have a higher QED value.,CCC[NH2+][C@@]1(C(N)=O)CCC[C@@H](Sc2cccc(C)c2)C1,0.8464430704535457
153744,Please optimize the molecule BrC/C=C/c1c[nH]c2ncccc12 to have a higher QED value.,BrC/C=C/c1c[nH]c2ncccc12,0.7988940076670203
138775,Modify the molecule CC(C)(C)OC(=O)N1CC[C@@H](C(=O)Nc2ccc(Oc3ncccn3)cc2)C1 to increase its QED value.,CC(C)(C)OC(=O)N1CC[C@@H](C(=O)Nc2ccc(Oc3ncccn3)cc2)C1,0.86753460641527
209283,Modify the molecule Cc1cccc([C@H](C)Sc2nnc(N(C)C)s2)c1 to have a higher QED value.,Cc1cccc([C@H](C)Sc2nnc(N(C)C)s2)c1,0.7967785363707789
50206,Please modify the molecule Cc1ccc2c(CC(=O)Nc3ccc(C(=O)NC4CCCC4)cc3)coc2c1C to decrease its QED value.,Cc1ccc2c(CC(=O)Nc3ccc(C(=O)NC4CCCC4)cc3)coc2c1C,0.650606984236866
160923,Modify the molecule Cc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C to have a lower QED value.,Cc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C,0.7700592778358106
133024,Please optimize the molecule Cn1cc(I)c(=O)n(CC(=O)NC[C@H]2CCCO2)c1=O to have a higher QED value.,Cn1cc(I)c(=O)n(CC(=O)NC[C@H]2CCCO2)c1=O,0.6963964073078884
170654,Optimize the molecule Cc1c(COC(C)C)cccc1NC(=O)C1C[C@H](C)O[C@@H](C)C1 to have a higher QED value.,Cc1c(COC(C)C)cccc1NC(=O)C1C[C@H](C)O[C@@H](C)C1,0.8899722439295863
152792,Please optimize the molecule O=C(N[C@@H]1CCCOC1)c1ccc(OCc2ccccn2)cc1 to have a lower QED value.,O=C(N[C@@H]1CCCOC1)c1ccc(OCc2ccccn2)cc1,0.9215882193535506
93845,Please optimize the molecule O=C([O-])c1c(S(=O)(=O)N2CCCCC2)sc2c1CC[NH2+]C2 to have a higher QED value.,O=C([O-])c1c(S(=O)(=O)N2CCCCC2)sc2c1CC[NH2+]C2,0.7615324269237201
86102,Please modify the molecule CCCc1ccc(Nc2ccc(C(=O)[O-])cn2)cc1 to increase its QED value.,CCCc1ccc(Nc2ccc(C(=O)[O-])cn2)cc1,0.888579861083905
108568,Modify the molecule Cn1ncc2c1CCC[C@H]2[NH2+][C@H]1CCc2ccccc2C1 to have a lower QED value.,Cn1ncc2c1CCC[C@H]2[NH2+][C@H]1CCc2ccccc2C1,0.8970049855250309
46040,Optimize the molecule CC(C)c1nnnn1CC(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1 to have a higher QED value.,CC(C)c1nnnn1CC(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1,0.8869176302686553
99142,Modify the molecule CN1CCO[C@@H]2C[NH+](Cc3ccc(OC(F)F)c(F)c3)C[C@@H]21 to decrease its QED value.,CN1CCO[C@@H]2C[NH+](Cc3ccc(OC(F)F)c(F)c3)C[C@@H]21,0.877128975952255
18587,Modify the molecule CC(C)[C@@H](NC(=O)CN1CCS(=O)(=O)CC1)c1nc2ccccc2[nH]1 to increase its QED value.,CC(C)[C@@H](NC(=O)CN1CCS(=O)(=O)CC1)c1nc2ccccc2[nH]1,0.8285484695191639
145666,Modify the molecule Fc1cccc(-c2noc(CCc3cnccn3)n2)c1 to have a higher QED value.,Fc1cccc(-c2noc(CCc3cnccn3)n2)c1,0.7282110984692272
214559,Optimize the molecule O=c1c2ccccc2nc2sc3ccc(Cl)cc3n12 to have a higher QED value.,O=c1c2ccccc2nc2sc3ccc(Cl)cc3n12,0.49367997669251706
99016,Modify the molecule CC[NH2+][C@]1(CO)CCC[C@H]([NH+](C)[C@@H]2CCC[C@H](C)C2)C1 to have a lower QED value.,CC[NH2+][C@]1(CO)CCC[C@H]([NH+](C)[C@@H]2CCC[C@H](C)C2)C1,0.6693433762664809
104489,Please modify the molecule C[C@@H]1CC(/C([O-])=N/S(=O)(=O)N2CCCCC2)C[C@@H](C)O1 to increase its QED value.,C[C@@H]1CC(/C([O-])=N/S(=O)(=O)N2CCCCC2)C[C@@H](C)O1,0.5668730221525
89353,Modify the molecule N#C[C@H]1OCCc2cc(F)ccc21 to have a lower QED value.,N#C[C@H]1OCCc2cc(F)ccc21,0.6064870227942536
105240,Modify the molecule O=C(CNc1nc(Cl)nc2[nH]cnc12)Nc1ccc2c(c1)OCCCO2 to decrease its QED value.,O=C(CNc1nc(Cl)nc2[nH]cnc12)Nc1ccc2c(c1)OCCCO2,0.5996689550709319
31287,Please modify the molecule Fc1cccc(OC[C@@H]2CO2)c1 to decrease its QED value.,Fc1cccc(OC[C@@H]2CO2)c1,0.6392773503318188
235192,Please optimize the molecule Cc1n[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)N(c1ccc(Br)cc1)C2=O to have a lower QED value.,Cc1n[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)N(c1ccc(Br)cc1)C2=O,0.516181494507008
29978,Modify the molecule Cc1ccc(Cc2c(C)nc3nc(CNc4cccc(C(F)(F)F)c4)nn3c2[O-])cc1 to decrease its QED value.,Cc1ccc(Cc2c(C)nc3nc(CNc4cccc(C(F)(F)F)c4)nn3c2[O-])cc1,0.5212829254604596
134616,Optimize the molecule COC(=O)c1c[nH]c(C2([NH3+])CCC2)n1 to have a higher QED value.,COC(=O)c1c[nH]c(C2([NH3+])CCC2)n1,0.6433956370190362
32314,Modify the molecule Cc1cc(C(=O)Nc2ccccc2)ccc1-n1cnnn1 to increase its QED value.,Cc1cc(C(=O)Nc2ccccc2)ccc1-n1cnnn1,0.797542975852817
121435,Please modify the molecule Cc1ccc(N([C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C to decrease its QED value.,Cc1ccc(N([C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C,0.8006198804343908
194488,Please optimize the molecule Cc1nc2ccc(NC(=O)NC[C@H]3CCCN(c4ncccn4)C3)cc2o1 to have a lower QED value.,Cc1nc2ccc(NC(=O)NC[C@H]3CCCN(c4ncccn4)C3)cc2o1,0.7368798814658925
129075,Please optimize the molecule C[C@@H](Cc1c(F)cccc1F)NC(=O)NCCc1cnn(C)c1 to have a higher QED value.,C[C@@H](Cc1c(F)cccc1F)NC(=O)NCCc1cnn(C)c1,0.8562037106308038
61157,Modify the molecule CCO[C@@H]1C[C@@H](NC(=O)N[C@H]2c3ccccc3C[C@H]2O)C12CCC2 to increase its QED value.,CCO[C@@H]1C[C@@H](NC(=O)N[C@H]2c3ccccc3C[C@H]2O)C12CCC2,0.7931548510940137
140584,Modify the molecule Cc1n[nH]c(C)c1NC(=O)N[C@@H](C)c1ccc(-c2ccc(F)cc2)cc1 to decrease its QED value.,Cc1n[nH]c(C)c1NC(=O)N[C@@H](C)c1ccc(-c2ccc(F)cc2)cc1,0.6359928056303751
2894,Please modify the molecule O=C(CNC(=O)c1ccc[nH]c1=O)Nc1ccon1 to increase its QED value.,O=C(CNC(=O)c1ccc[nH]c1=O)Nc1ccon1,0.7008205164347577
125341,Modify the molecule O=C(CN1C(=O)C2(CCOCC2)c2ccccc21)NCc1ccc(CC(=O)NC2CC2)cc1 to increase its QED value.,O=C(CN1C(=O)C2(CCOCC2)c2ccccc21)NCc1ccc(CC(=O)NC2CC2)cc1,0.6814411157444819
155663,Please optimize the molecule CC(C)c1cccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1 to have a lower QED value.,CC(C)c1cccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,0.7243518299453346
98027,Modify the molecule COc1ccccc1/C=C/C(=O)OCC(=O)c1ccc2c(c1)OCCO2 to have a lower QED value.,COc1ccccc1/C=C/C(=O)OCC(=O)c1ccc2c(c1)OCCO2,0.4512485257936844
169743,Modify the molecule CCN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1ccc(C#N)cc1 to have a lower QED value.,CCN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1ccc(C#N)cc1,0.9174929721221393
213154,Modify the molecule CCc1onc(C)c1NC(=O)N[C@H]1CCCC[C@H]1CO to have a lower QED value.,CCc1onc(C)c1NC(=O)N[C@H]1CCCC[C@H]1CO,0.7893506076995899
11948,Modify the molecule CCN(C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)[C@H]1CCS(=O)(=O)C1 to decrease its QED value.,CCN(C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)[C@H]1CCS(=O)(=O)C1,0.7481502097936364
186176,Please optimize the molecule CSc1ccc(CNC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc1 to have a lower QED value.,CSc1ccc(CNC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc1,0.7552300140238877
120252,Please optimize the molecule CC1=C2[C@@H](N=N1)OC(N)=C(C#N)[C@@H]2c1ccc(-c2ccccc2)cc1 to have a higher QED value.,CC1=C2[C@@H](N=N1)OC(N)=C(C#N)[C@@H]2c1ccc(-c2ccccc2)cc1,0.8951360815570991
206915,Modify the molecule CCc1ccc(NC(=O)C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1 to have a higher QED value.,CCc1ccc(NC(=O)C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1,0.8231443735172129
191730,Optimize the molecule Cc1ccc(-n2nc(C(=O)Oc3cccc(S(C)(=O)=O)c3)c3c2CCC3)cc1 to have a lower QED value.,Cc1ccc(-n2nc(C(=O)Oc3cccc(S(C)(=O)=O)c3)c3c2CCC3)cc1,0.4994759732322185
202073,Optimize the molecule COCC[NH2+]C/C=C/c1cc(Cl)ccc1Br to have a lower QED value.,COCC[NH2+]C/C=C/c1cc(Cl)ccc1Br,0.8021048176977185
184051,Please modify the molecule O=C([O-])c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1Cl to increase its QED value.,O=C([O-])c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1Cl,0.6209258122647503
171832,Please optimize the molecule COc1ccc([C@H](CNC(=O)N2CCC[C@@H](C)CC2)[NH+](C)C)cc1 to have a lower QED value.,COc1ccc([C@H](CNC(=O)N2CCC[C@@H](C)CC2)[NH+](C)C)cc1,0.8611002414188252
138294,Please modify the molecule O=C(COc1ccc2ccccc2c1)NOCc1ccccc1 to decrease its QED value.,O=C(COc1ccc2ccccc2c1)NOCc1ccccc1,0.7094071752850439
146433,Modify the molecule Cc1ccc(CNC(=O)CSc2ccccc2C)cc1 to decrease its QED value.,Cc1ccc(CNC(=O)CSc2ccccc2C)cc1,0.8484875045885952
181303,Modify the molecule COC(=O)c1c(C2CC2)csc1NC(=O)[C@@H]1CC(=O)N(C(C)C)C1 to decrease its QED value.,COC(=O)c1c(C2CC2)csc1NC(=O)[C@@H]1CC(=O)N(C(C)C)C1,0.8284157084631495
13690,Optimize the molecule Cc1ccc(C(C)(C)CN(C)C(=O)CSc2nc(C)n[nH]2)cc1 to have a higher QED value.,Cc1ccc(C(C)(C)CN(C)C(=O)CSc2nc(C)n[nH]2)cc1,0.8262806538424016
96942,Modify the molecule Cc1ccsc1[C@@H]([NH3+])[C@@H]1CSCCS1 to have a lower QED value.,Cc1ccsc1[C@@H]([NH3+])[C@@H]1CSCCS1,0.8660624535820308
169289,Modify the molecule O=C(CC[NH2+][C@H]1CCC[C@@H](C(F)(F)F)C1)NC1CC1 to decrease its QED value.,O=C(CC[NH2+][C@H]1CCC[C@@H](C(F)(F)F)C1)NC1CC1,0.7835675646028161
102550,Modify the molecule C[C@H](C1CC1)[NH+](C)CC(=O)NCCc1c(F)cccc1F to increase its QED value.,C[C@H](C1CC1)[NH+](C)CC(=O)NCCc1c(F)cccc1F,0.7713957873566767
84224,Modify the molecule CN(Cc1ccccc1)c1ncnc(Sc2ccccc2)c1N to have a lower QED value.,CN(Cc1ccccc1)c1ncnc(Sc2ccccc2)c1N,0.7232055226007593
117970,Modify the molecule Nc1c(N2CCCC2)ncnc1N1CCC(C(=O)[O-])CC1 to have a higher QED value.,Nc1c(N2CCCC2)ncnc1N1CCC(C(=O)[O-])CC1,0.8101894451194733
177546,Please modify the molecule CC[NH+]1CCC[C@H]1CN(C)S(=O)(=O)c1ccc(CO)s1 to increase its QED value.,CC[NH+]1CCC[C@H]1CN(C)S(=O)(=O)c1ccc(CO)s1,0.7714257656007381
174672,Modify the molecule COc1ccc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c(OC)c1 to increase its QED value.,COc1ccc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c(OC)c1,0.8044310752076564
150776,Modify the molecule CN(C)C(=O)CNC(=O)N(CCC(F)(F)F)C1CCCCC1 to increase its QED value.,CN(C)C(=O)CNC(=O)N(CCC(F)(F)F)C1CCCCC1,0.8443719083047821
113744,Modify the molecule COC[C@H](Nc1nc(Cl)c(C(=O)OC)s1)c1ccco1 to have a higher QED value.,COC[C@H](Nc1nc(Cl)c(C(=O)OC)s1)c1ccco1,0.8258821785779051
56689,Optimize the molecule COCCc1noc(-c2sc(Cc3ccccc3)nc2C)n1 to have a higher QED value.,COCCc1noc(-c2sc(Cc3ccccc3)nc2C)n1,0.6983522092596857
107633,Modify the molecule CCN(Cc1ccc(Cl)s1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1 to decrease its QED value.,CCN(Cc1ccc(Cl)s1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1,0.6591592286437871
151864,Optimize the molecule CC(=O)N1CCCC[C@@H]1C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1 to have a higher QED value.,CC(=O)N1CCCC[C@@H]1C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1,0.8869715228023466
180945,Modify the molecule O=C1CSc2ccccc2N1C(=S)Nc1ccc(Oc2ccccc2)cc1 to decrease its QED value.,O=C1CSc2ccccc2N1C(=S)Nc1ccc(Oc2ccccc2)cc1,0.6115676027848652
154045,Please optimize the molecule C[NH+](CCN1CCN(c2ccccc2)CC1)Cc1ccc([S@@](C)=O)cc1 to have a lower QED value.,C[NH+](CCN1CCN(c2ccccc2)CC1)Cc1ccc([S@@](C)=O)cc1,0.7931596451971963
98643,Please optimize the molecule O=C(NC1CC1)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2 to have a lower QED value.,O=C(NC1CC1)[C@@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2,0.7802247021167992
130612,Modify the molecule CN(CC[NH+](C)C)C(=O)C(C)(C)c1ccc(F)cc1 to increase its QED value.,CN(CC[NH+](C)C)C(=O)C(C)(C)c1ccc(F)cc1,0.8346774398807945
52704,Modify the molecule CO[C@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 to increase its QED value.,CO[C@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1,0.9100026191238498
208211,Please optimize the molecule NC(=O)c1ccc2c(c1)Cc1ccccc1-2 to have a higher QED value.,NC(=O)c1ccc2c(c1)Cc1ccccc1-2,0.6564746664151465
26938,Modify the molecule Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2 to have a higher QED value.,Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2,0.36560125084009276
50262,Optimize the molecule NC(N)=[NH+]Cc1ccc2c(c1)OCCO2 to have a lower QED value.,NC(N)=[NH+]Cc1ccc2c(c1)OCCO2,0.3998462103343586
38212,Please optimize the molecule C[C@H]1CCC[NH+]1[C@@H]1CCCC(=O)C1 to have a lower QED value.,C[C@H]1CCC[NH+]1[C@@H]1CCCC(=O)C1,0.6286793246073067
196257,Modify the molecule Cc1ccc(CCC(=O)Nc2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1 to have a higher QED value.,Cc1ccc(CCC(=O)Nc2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1,0.7653067787720629
186274,Modify the molecule CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 to increase its QED value.,CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1,0.2119717692674948
85531,Optimize the molecule NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)c1 to have a higher QED value.,NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)c1,0.6688645275171841
174697,Modify the molecule O=C(/C=C/SCc1ccco1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 to increase its QED value.,O=C(/C=C/SCc1ccco1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1,0.7628452739546185
11892,Optimize the molecule CCCNC(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1 to have a higher QED value.,CCCNC(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1,0.8914011318709513
210703,Modify the molecule C[C@H]([NH2+][C@H](C)C1CCOCC1)c1c(F)cccc1Cl to decrease its QED value.,C[C@H]([NH2+][C@H](C)C1CCOCC1)c1c(F)cccc1Cl,0.9047731052374335
132078,Optimize the molecule Cc1noc(CNC(=O)CCc2ccc(Br)c(C)c2)n1 to have a lower QED value.,Cc1noc(CNC(=O)CCc2ccc(Br)c(C)c2)n1,0.9101859196391809
155453,Please modify the molecule CCCCNC(=O)[C@H](C)Nc1cc(Br)ccc1OC to decrease its QED value.,CCCCNC(=O)[C@H](C)Nc1cc(Br)ccc1OC,0.7556531732545632
206904,Please modify the molecule CCOc1cccc([C@@H](C)NC(=O)N2c3ccccc3C[C@@H]2C)c1 to decrease its QED value.,CCOc1cccc([C@@H](C)NC(=O)N2c3ccccc3C[C@@H]2C)c1,0.9104377918750604
98944,Please modify the molecule Cc1ccc2c(c1)c1c(n2CCc2ccc(C)[n+](C)c2)CC[N+](C)(C)C1 to decrease its QED value.,Cc1ccc2c(c1)c1c(n2CCc2ccc(C)[n+](C)c2)CC[N+](C)(C)C1,0.5057770320519623
191005,Modify the molecule O=C(C[NH+]1CCC[C@H]1C1CCCC1)NC(=O)NCc1ccco1 to decrease its QED value.,O=C(C[NH+]1CCC[C@H]1C1CCCC1)NC(=O)NCc1ccco1,0.7525118268071577
214824,Modify the molecule O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc(I)c1 to increase its QED value.,O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc(I)c1,0.5705103636494271
150535,Please optimize the molecule Nc1ccc2c(c1)N(C[C@@H]1C[C@H]3CC[C@@H]1C3)C(=O)CO2 to have a higher QED value.,Nc1ccc2c(c1)N(C[C@@H]1C[C@H]3CC[C@@H]1C3)C(=O)CO2,0.8412270865949839
213654,Modify the molecule O=C(c1ccc(-n2cccc2)nc1)N1CCCN(CC(F)(F)F)CC1 to increase its QED value.,O=C(c1ccc(-n2cccc2)nc1)N1CCCN(CC(F)(F)F)CC1,0.8526575471128675
36328,Please optimize the molecule COc1ccc(NC(=O)C2CC2)cc1-n1cnnn1 to have a lower QED value.,COc1ccc(NC(=O)C2CC2)cc1-n1cnnn1,0.8860086757742873
144278,Please modify the molecule CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21 to decrease its QED value.,CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,0.7068423771258578
91918,Modify the molecule CC[C@H](C)NC(=O)[C@@H](C)NC(=O)C(=O)Nc1cccnc1C to increase its QED value.,CC[C@H](C)NC(=O)[C@@H](C)NC(=O)C(=O)Nc1cccnc1C,0.6987546139649751
169020,Modify the molecule C[C@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 to have a lower QED value.,C[C@H]1CCCCN1C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1,0.8868918149062658
28917,Modify the molecule O=C(NCC1([O-])CCC1)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F to have a lower QED value.,O=C(NCC1([O-])CCC1)[C@H]1C[C@@H]1c1ccccc1OC(F)(F)F,0.9001989758523062
103430,Please optimize the molecule CCCC(=O)Nc1cccc(CNC(=O)c2cccc(F)c2Cl)c1 to have a lower QED value.,CCCC(=O)Nc1cccc(CNC(=O)c2cccc(F)c2Cl)c1,0.823564527758061
241168,Modify the molecule C[C@@H](CCOc1ccccc1)C(=O)N[C@H](C)[C@@H]1CCCO1 to decrease its QED value.,C[C@@H](CCOc1ccccc1)C(=O)N[C@H](C)[C@@H]1CCCO1,0.8400577108627333
16282,Please optimize the molecule Cc1ccc(O[C@H](C)CNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1 to have a higher QED value.,Cc1ccc(O[C@H](C)CNC(=O)[C@@H](C)Oc2ccc(C#N)cc2)cc1,0.8412788960039776
202564,Modify the molecule COC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 to have a higher QED value.,COC(=O)c1ccc(-c2cc(C#N)ccn2)cc1,0.7534958943285295
107095,Modify the molecule C[NH+]1CCN(Cc2ccc(F)cc2Cl)CC1 to decrease its QED value.,C[NH+]1CCN(Cc2ccc(F)cc2Cl)CC1,0.8080109256961692
144614,Modify the molecule O=C(Nc1ccccc1)N[C@@H]1CCCc2ccccc21 to decrease its QED value.,O=C(Nc1ccccc1)N[C@@H]1CCCc2ccccc21,0.8504245841646759
101573,Modify the molecule CCC[NH+]1CCC[C@](O)(C2(C[NH3+])CCOCC2)CC1 to increase its QED value.,CCC[NH+]1CCC[C@](O)(C2(C[NH3+])CCOCC2)CC1,0.6296106068656625
55711,Please modify the molecule COc1cccc(NC(=O)CSc2nccn2Cc2ccccc2Cl)c1 to decrease its QED value.,COc1cccc(NC(=O)CSc2nccn2Cc2ccccc2Cl)c1,0.61307455884315
152564,Please modify the molecule Cn1cccc1C[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1 to increase its QED value.,Cn1cccc1C[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1,0.8798034392670507
4238,Modify the molecule Cc1ncsc1CNC(=O)[C@H](C)CC1CCCC1 to have a lower QED value.,Cc1ncsc1CNC(=O)[C@H](C)CC1CCCC1,0.8883122413203735
243044,Please modify the molecule CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1 to decrease its QED value.,CC(=O)Nc1ccc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1,0.6120295919199878
21508,Optimize the molecule Cc1cc(C(=O)N(C)C2CCCCC2)c2cnn(-c3ccccc3F)c2n1 to have a higher QED value.,Cc1cc(C(=O)N(C)C2CCCCC2)c2cnn(-c3ccccc3F)c2n1,0.6954045048350879
65750,Modify the molecule O=C(NCCn1cccn1)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 to decrease its QED value.,O=C(NCCn1cccn1)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12,0.5506473634817227
66946,Optimize the molecule O=C(CN1CCOC[C@H]1C1CC1)c1c[nH]c2ccccc12 to have a higher QED value.,O=C(CN1CCOC[C@H]1C1CC1)c1c[nH]c2ccccc12,0.8772583133722491
165022,Optimize the molecule CC(C)n1cnc2nc(COc3ccccc3NC(=O)c3ccccc3Cl)cc(=O)n21 to have a higher QED value.,CC(C)n1cnc2nc(COc3ccccc3NC(=O)c3ccccc3Cl)cc(=O)n21,0.49277365989651983
109776,Modify the molecule O=C(NC1CC1)c1ccc(NC(=O)c2cc3cc(Br)ccc3[nH]2)cc1 to have a higher QED value.,O=C(NC1CC1)c1ccc(NC(=O)c2cc3cc(Br)ccc3[nH]2)cc1,0.6198918224995392
150519,Modify the molecule Nn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1Br to have a higher QED value.,Nn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1Br,0.34699526428330185
163701,Modify the molecule C[C@@H](C1CC1)N(C)C(=O)c1sc2ccccc2c1Cl to have a higher QED value.,C[C@@H](C1CC1)N(C)C(=O)c1sc2ccccc2c1Cl,0.8198630493803506
188974,Optimize the molecule O=C(CCn1cnc2ccccc21)N1CCO[C@H](c2nc(-c3ccncc3)no2)C1 to have a lower QED value.,O=C(CCn1cnc2ccccc21)N1CCO[C@H](c2nc(-c3ccncc3)no2)C1,0.5037404324359174
59233,Optimize the molecule N#CCCN(C(=O)CC1(O)CCCCC1)c1ccc2c(c1)OCCO2 to have a higher QED value.,N#CCCN(C(=O)CC1(O)CCCCC1)c1ccc2c(c1)OCCO2,0.887923905357749
10755,Modify the molecule C[C@@H](NC(=O)CCC(=O)N1CCOCC1(C)C)C(=O)c1ccccc1 to increase its QED value.,C[C@@H](NC(=O)CCC(=O)N1CCOCC1(C)C)C(=O)c1ccccc1,0.7970280792926315
4853,Optimize the molecule Cc1sc2nc(SCC(=O)N3CCc4ccccc43)n(-c3ccccc3)c(=O)c2c1C to have a higher QED value.,Cc1sc2nc(SCC(=O)N3CCc4ccccc43)n(-c3ccccc3)c(=O)c2c1C,0.3347885903759529
147774,Modify the molecule Cc1cc(C(=O)NCC[C@@H](O)c2ccccc2)[nH]n1 to decrease its QED value.,Cc1cc(C(=O)NCC[C@@H](O)c2ccccc2)[nH]n1,0.7623691247086475
245647,Modify the molecule Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)c1 to have a higher QED value.,Cc1ccc(C)c(NC(=S)N[C@H](NC(=O)N2CCOCC2)C(Cl)(Cl)Cl)c1,0.38292574637286986
190780,Modify the molecule Cc1cc(F)c(N)cc1S(=O)(=O)N[C@H](CO)CC(C)C to decrease its QED value.,Cc1cc(F)c(N)cc1S(=O)(=O)N[C@H](CO)CC(C)C,0.6926934885072744
207103,Modify the molecule COc1cccc(C(=O)N2CCc3nc(-c4ccccn4)nc(N4CCCC4)c3C2)c1 to have a higher QED value.,COc1cccc(C(=O)N2CCc3nc(-c4ccccn4)nc(N4CCCC4)c3C2)c1,0.6508592133674903
161903,Optimize the molecule O=C(Cn1cccc1C(=O)[O-])Nc1cccc(Br)c1 to have a lower QED value.,O=C(Cn1cccc1C(=O)[O-])Nc1cccc(Br)c1,0.9206217629829656
32216,Modify the molecule CN(C)c1ccc(CNC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 to increase its QED value.,CN(C)c1ccc(CNC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1,0.6282481023457117
84430,Please optimize the molecule CCN(C(=O)/C=C/c1ccc(OC)c(F)c1)[C@H](C)C(C)C to have a lower QED value.,CCN(C(=O)/C=C/c1ccc(OC)c(F)c1)[C@H](C)C(C)C,0.7477584366654857
2411,Modify the molecule C[C@H]1CCCN(C(=O)C2C(C)(C)C2(C)C)[C@@H]1C[NH3+] to have a higher QED value.,C[C@H]1CCCN(C(=O)C2C(C)(C)C2(C)C)[C@@H]1C[NH3+],0.7970487442702908
121085,Please modify the molecule CCNC(=O)c1cc(Cl)ccc1NC(=O)C[NH+]1CCC[C@H]1C to increase its QED value.,CCNC(=O)c1cc(Cl)ccc1NC(=O)C[NH+]1CCC[C@H]1C,0.7591690394086599
130341,Optimize the molecule CC1(C)[C@@H](c2nc3ccc(F)cc3s2)[C@H]1C(=O)[O-] to have a lower QED value.,CC1(C)[C@@H](c2nc3ccc(F)cc3s2)[C@H]1C(=O)[O-],0.8324044702565285
156372,Modify the molecule CCN(Cc1ccccc1)C(=O)CN1C[C@@H]([NH3+])C[C@@H](C)C1 to have a lower QED value.,CCN(Cc1ccccc1)C(=O)CN1C[C@@H]([NH3+])C[C@@H](C)C1,0.8789507208037873
241666,Modify the molecule Cc1ccc2c(COC(=O)Cn3cnc4c(cnn4C)c3=O)cc(=O)oc2c1 to have a lower QED value.,Cc1ccc2c(COC(=O)Cn3cnc4c(cnn4C)c3=O)cc(=O)oc2c1,0.3875079971135643
58751,Please modify the molecule CCCOc1ccc([C@H]2c3c(nc(N4C[C@@H](C)C[C@@H](C)C4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 to increase its QED value.,CCCOc1ccc([C@H]2c3c(nc(N4C[C@@H](C)C[C@@H](C)C4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1,0.7456863728337035
52145,Optimize the molecule CN(C)C(=O)Cc1nc(CSc2ccncc2N)cs1 to have a lower QED value.,CN(C)C(=O)Cc1nc(CSc2ccncc2N)cs1,0.8558751280795088
67043,Modify the molecule CCC(=O)CC1C[C@@H](C)C[C@H](C)C1 to increase its QED value.,CCC(=O)CC1C[C@@H](C)C[C@H](C)C1,0.653244148446304
223742,Optimize the molecule O=C(NNC(=O)c1sccc1C1CC1)c1cc(Br)c[nH]1 to have a higher QED value.,O=C(NNC(=O)c1sccc1C1CC1)c1cc(Br)c[nH]1,0.7418719446843184
150496,Modify the molecule Cc1nc(C(C)C)sc1[C@@H](C)[NH2+]C[C@@H](O)C1CCOCC1 to have a higher QED value.,Cc1nc(C(C)C)sc1[C@@H](C)[NH2+]C[C@@H](O)C1CCOCC1,0.8441950086508503
119408,Please optimize the molecule CCNC(=O)[C@H](C)NC(=O)c1n[nH]c2ccccc12 to have a higher QED value.,CCNC(=O)[C@H](C)NC(=O)c1n[nH]c2ccccc12,0.7601728211691844
82367,Modify the molecule Cc1cc(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)on1 to decrease its QED value.,Cc1cc(C(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)on1,0.7383624078130473
98950,Please optimize the molecule Cn1cnnc1CC[NH2+][C@H]1CCCCC1(C)C to have a lower QED value.,Cn1cnnc1CC[NH2+][C@H]1CCCCC1(C)C,0.8451831048839088
181687,Modify the molecule CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccc([N+](=O)[O-])cc1 to have a lower QED value.,CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccc([N+](=O)[O-])cc1,0.5311826078705857
6387,Modify the molecule CCC[C@](C)(CO)NC(=O)N[C@H](C)c1cc(C)ccc1OC to decrease its QED value.,CCC[C@](C)(CO)NC(=O)N[C@H](C)c1cc(C)ccc1OC,0.7250967246939192
18029,Please optimize the molecule C[NH2+]C1CCC([NH+](C)C2[C@@H](C)CCC[C@@H]2C)CC1 to have a lower QED value.,C[NH2+]C1CCC([NH+](C)C2[C@@H](C)CCC[C@@H]2C)CC1,0.7444406204671674
43292,Optimize the molecule CCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C(C)C)no1 to have a lower QED value.,CCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C(C)C)no1,0.8707261732320508
73731,Please optimize the molecule CC[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N1C[C@@H](C)COC to have a lower QED value.,CC[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N1C[C@@H](C)COC,0.7628213854066975
248876,Modify the molecule CC[C@H](O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1 to decrease its QED value.,CC[C@H](O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1,0.8172255638456506
203635,Modify the molecule Cn1c(C(=O)Oc2cccc(C(N)=O)c2)c(Cl)c2ccccc21 to have a lower QED value.,Cn1c(C(=O)Oc2cccc(C(N)=O)c2)c(Cl)c2ccccc21,0.5925515859639526
162572,Optimize the molecule NC(=S)c1cc2cc([N+](=O)[O-])ccc2o/c1=[NH+]\c1ccc(F)cc1 to have a higher QED value.,NC(=S)c1cc2cc([N+](=O)[O-])ccc2o/c1=[NH+]\c1ccc(F)cc1,0.4255939052756884
176847,Modify the molecule CCOc1cc(C)ccc1OCC(=O)N1CCC[C@H]1c1n[nH]cc1-c1ccncc1C to have a higher QED value.,CCOc1cc(C)ccc1OCC(=O)N1CCC[C@H]1c1n[nH]cc1-c1ccncc1C,0.6186915655005334
101959,Please optimize the molecule C[C@H](NC(=O)CC1CCCCC1)c1ccc(-n2cncn2)cc1 to have a lower QED value.,C[C@H](NC(=O)CC1CCCCC1)c1ccc(-n2cncn2)cc1,0.9200382197401735
149029,Modify the molecule Cn1c(=O)nc2n(-c3ccc(N4CCOCC4)cc3)c3ccc([N+](=O)[O-])cc3cc-2c1=O to have a lower QED value.,Cn1c(=O)nc2n(-c3ccc(N4CCOCC4)cc3)c3ccc([N+](=O)[O-])cc3cc-2c1=O,0.27562318396716623
148009,Please modify the molecule O=c1ccc(-c2ccco2)nn1CN1CCSCC1 to increase its QED value.,O=c1ccc(-c2ccco2)nn1CN1CCSCC1,0.850923099640983
80781,Optimize the molecule CC[NH2+][C@H]1CCC[C@@H](COC)C1 to have a lower QED value.,CC[NH2+][C@H]1CCC[C@@H](COC)C1,0.6658896480690442
54121,Please optimize the molecule COC(=O)c1cn(CC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(C)n1 to have a lower QED value.,COC(=O)c1cn(CC(=O)c2cc(C)n(-c3cccc(C(F)(F)F)c3)c2C)c(C)n1,0.4572473628920686
104556,Optimize the molecule C[C@H]1C[NH+](C)CC[C@@H]1NCCOc1ccc(Cl)cn1 to have a higher QED value.,C[C@H]1C[NH+](C)CC[C@@H]1NCCOc1ccc(Cl)cn1,0.7791619876266431
35204,Modify the molecule O=C(NNC(=O)c1ccccn1)c1ccc(C(F)(F)F)cc1 to decrease its QED value.,O=C(NNC(=O)c1ccccn1)c1ccc(C(F)(F)F)cc1,0.8353142807719387
60125,Please optimize the molecule Cc1cc(C)n(C[C@H](C)NC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2F)n1 to have a lower QED value.,Cc1cc(C)n(C[C@H](C)NC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2F)n1,0.9139166297739582
243669,Modify the molecule O=C(NC(=S)Nc1ccc(F)cc1)C1CCCC1 to have a higher QED value.,O=C(NC(=S)Nc1ccc(F)cc1)C1CCCC1,0.8087490751206239
238635,Optimize the molecule O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccc(Cl)cc1)n1ncnc1N2 to have a lower QED value.,O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccc(Cl)cc1)n1ncnc1N2,0.695485191776049
176785,Modify the molecule CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)Cc2cccc3ccccc23)o1 to have a lower QED value.,CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)Cc2cccc3ccccc23)o1,0.5434131713124988
138273,Please modify the molecule CC[NH2+][C@@H](Cc1ccccc1C)c1cscc1C to increase its QED value.,CC[NH2+][C@@H](Cc1ccccc1C)c1cscc1C,0.8497887413313938
246470,Please optimize the molecule Cc1c(C(=O)Nc2ccc(Br)nc2)cnn1C(C)C to have a lower QED value.,Cc1c(C(=O)Nc2ccc(Br)nc2)cnn1C(C)C,0.8827009350962839
68936,Modify the molecule CC(C)CCN(C)C(=O)c1cc(N2CCCC2=O)ccc1Cl to decrease its QED value.,CC(C)CCN(C)C(=O)c1cc(N2CCCC2=O)ccc1Cl,0.8309379370359936
183801,Modify the molecule CCCSc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]1 to have a higher QED value.,CCCSc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]1,0.35208892107673817
177739,Modify the molecule Cc1oc(-c2ccccc2)nc1Cn1nnc(C(=O)Nc2ccc(F)cc2)c1N to decrease its QED value.,Cc1oc(-c2ccccc2)nc1Cn1nnc(C(=O)Nc2ccc(F)cc2)c1N,0.5391215666078862
74159,Please optimize the molecule CON(C)S(=O)(=O)c1ccccc1N to have a lower QED value.,CON(C)S(=O)(=O)c1ccccc1N,0.5878626708818763
44049,Modify the molecule C[C@H](NC(=O)C1=Cc2ccccc2OC1)C(N)=O to increase its QED value.,C[C@H](NC(=O)C1=Cc2ccccc2OC1)C(N)=O,0.8121722431304073
168488,Modify the molecule O=C(CSc1nnc(NC[C@H]2CCCO2)s1)c1c[nH]c2ccccc12 to have a lower QED value.,O=C(CSc1nnc(NC[C@H]2CCCO2)s1)c1c[nH]c2ccccc12,0.48595593404282095
63498,Please modify the molecule C[C@@H]1CCCN(C(=O)c2csc(C#CCCO)c2)C1 to increase its QED value.,C[C@@H]1CCCN(C(=O)c2csc(C#CCCO)c2)C1,0.8430640137004447
66757,Modify the molecule CCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 to have a lower QED value.,CCc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1,0.8442130337652018
229509,Please modify the molecule Cc1cccc(C)c1OCC(=O)N/N=C\c1ccc(O)c(Br)c1 to decrease its QED value.,Cc1cccc(C)c1OCC(=O)N/N=C\c1ccc(O)c(Br)c1,0.6205863007114562
103157,Optimize the molecule CCc1c(C(=O)Nc2ccc(F)cc2F)nnn1-c1ccc(OC(F)F)cc1 to have a higher QED value.,CCc1c(C(=O)Nc2ccc(F)cc2F)nnn1-c1ccc(OC(F)F)cc1,0.6428723047499398
2851,Please modify the molecule Cc1ccsc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1 to decrease its QED value.,Cc1ccsc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1,0.8503853066550638
157914,Please optimize the molecule O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(CSCc2ccccc2)s1 to have a higher QED value.,O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nnc(CSCc2ccccc2)s1,0.5828175607858425
246984,Optimize the molecule CCOC(=O)c1[nH]ncc1C[NH+]1CCC(NC(=O)Nc2ccc(F)cc2)CC1 to have a lower QED value.,CCOC(=O)c1[nH]ncc1C[NH+]1CCC(NC(=O)Nc2ccc(F)cc2)CC1,0.5550196966507797
214539,Please modify the molecule C[NH+](C)[C@H](CNc1nc2ccccc2o1)c1ccccc1Cl to increase its QED value.,C[NH+](C)[C@H](CNc1nc2ccccc2o1)c1ccccc1Cl,0.7604053593518976
73639,Optimize the molecule CCOc1ccc(/N=C2/C(=O)N(CN3CCOCC3)c3ccccc32)cc1 to have a lower QED value.,CCOc1ccc(/N=C2/C(=O)N(CN3CCOCC3)c3ccccc32)cc1,0.8176300110886396
206197,Modify the molecule Cc1cccc(OCCSc2nc(C)cc(C)c2C#N)c1 to have a higher QED value.,Cc1cccc(OCCSc2nc(C)cc(C)c2C#N)c1,0.616879679885676
104552,Modify the molecule Cc1cc(CCCC(=O)Nc2ncn(CC(=O)N(C)C)n2)c(C)s1 to increase its QED value.,Cc1cc(CCCC(=O)Nc2ncn(CC(=O)N(C)C)n2)c(C)s1,0.829035918685107
203771,Modify the molecule C[NH+](C)[C@H](CNC(=O)c1n[nH]c2ccccc12)c1cccs1 to decrease its QED value.,C[NH+](C)[C@H](CNC(=O)c1n[nH]c2ccccc12)c1cccs1,0.6632597400866079
192793,Optimize the molecule O=C(Cc1cccc(OCc2cccnc2)c1)N1C[C@H]2CCC[C@H]2C1 to have a lower QED value.,O=C(Cc1cccc(OCc2cccnc2)c1)N1C[C@H]2CCC[C@H]2C1,0.8396018164050749
115652,Optimize the molecule Cc1ccc(F)cc1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O to have a higher QED value.,Cc1ccc(F)cc1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O,0.8560565162850631
23509,Modify the molecule COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1=O to have a higher QED value.,COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)CC1=O,0.6611505282267983
22168,Please modify the molecule N#CCN1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 to increase its QED value.,N#CCN1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1,0.8112700939826709
239985,Modify the molecule CCOC(=O)COc1c(C)cc(Br)cc1[N+](=O)[O-] to have a higher QED value.,CCOC(=O)COc1c(C)cc(Br)cc1[N+](=O)[O-],0.47356974776326966
234759,Optimize the molecule C[C@H]1Cc2c(NC(=O)Cc3ccc(-c4ccccc4)cc3)nn(C)c2NC1=O to have a higher QED value.,C[C@H]1Cc2c(NC(=O)Cc3ccc(-c4ccccc4)cc3)nn(C)c2NC1=O,0.734852493908546
113017,Modify the molecule Cc1nc([C@@]2(C)CCCO2)nc(C)c1C[NH2+]C(C)C to decrease its QED value.,Cc1nc([C@@]2(C)CCCO2)nc(C)c1C[NH2+]C(C)C,0.8982634377481812
91371,Modify the molecule Cc1c(F)cccc1NC(=O)C(=O)NCc1ccccc1F to decrease its QED value.,Cc1c(F)cccc1NC(=O)C(=O)NCc1ccccc1F,0.8561584444450423
179053,Modify the molecule O=C(Cc1ccc(-n2cnnn2)cc1)OC[C@H]1CC=CCC1 to increase its QED value.,O=C(Cc1ccc(-n2cnnn2)cc1)OC[C@H]1CC=CCC1,0.6243074853805765
175528,Optimize the molecule CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CC[C@H](Oc3ccncc3)C2)CC1 to have a lower QED value.,CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CC[C@H](Oc3ccncc3)C2)CC1,0.7493360461978114
240577,Modify the molecule CC(C)N(CC(C)(C)O)C(=O)N[C@H]1CCCC[C@H]1OC1CCCC1 to have a lower QED value.,CC(C)N(CC(C)(C)O)C(=O)N[C@H]1CCCC[C@H]1OC1CCCC1,0.7783567395769821
40748,Optimize the molecule CCCNC(=O)Nc1ccc(-c2noc(-c3sccc3C)n2)cc1 to have a lower QED value.,CCCNC(=O)Nc1ccc(-c2noc(-c3sccc3C)n2)cc1,0.7240573291100855
225466,Modify the molecule COc1ccc(-c2noc([C@@H]3CCCN(C(=O)CC(C)C)C3)n2)cc1 to have a lower QED value.,COc1ccc(-c2noc([C@@H]3CCCN(C(=O)CC(C)C)C3)n2)cc1,0.8309839685694872
166576,Modify the molecule O=C(Nc1nccs1)c1nnn[n-]1 to decrease its QED value.,O=C(Nc1nccs1)c1nnn[n-]1,0.6961027496193033
31519,Please modify the molecule COc1ccc(OC)c(-c2csc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)n2)c1 to decrease its QED value.,COc1ccc(OC)c(-c2csc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)n2)c1,0.5551850861917649
167194,Please modify the molecule Cc1ccc(-c2noc(CCC(=O)N[C@H]3CCOc4ccccc43)n2)cc1 to decrease its QED value.,Cc1ccc(-c2noc(CCC(=O)N[C@H]3CCOc4ccccc43)n2)cc1,0.7491094155931591
44967,Modify the molecule C[C@H]1CCCN1C(=O)CCN1C(=O)N[C@@](C)(c2ccccc2)C1=O to decrease its QED value.,C[C@H]1CCCN1C(=O)CCN1C(=O)N[C@@](C)(c2ccccc2)C1=O,0.857276906920564
133202,Please modify the molecule N#Cc1c(F)cccc1NCCC(=O)Nc1ccc(Br)cc1 to decrease its QED value.,N#Cc1c(F)cccc1NCCC(=O)Nc1ccc(Br)cc1,0.8480106362590549
219670,Please optimize the molecule C[C@H](NC(=O)c1c(Cl)cccc1Cl)c1cccc(Cl)c1 to have a higher QED value.,C[C@H](NC(=O)c1c(Cl)cccc1Cl)c1cccc(Cl)c1,0.8303571490303304
130461,Please optimize the molecule COc1ccc(C(=O)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 to have a lower QED value.,COc1ccc(C(=O)C(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1,0.5579631860930174
41513,Please modify the molecule C[C@H]1CCC[C@H](C(=O)N[C@@H](CO)c2ccco2)C1 to decrease its QED value.,C[C@H]1CCC[C@H](C(=O)N[C@@H](CO)c2ccco2)C1,0.8624170819301051
205783,Modify the molecule CC(C)c1cccc(N(C)C(=O)[C@@H](C)NS(=O)(=O)c2cnn(C)c2)c1 to have a lower QED value.,CC(C)c1cccc(N(C)C(=O)[C@@H](C)NS(=O)(=O)c2cnn(C)c2)c1,0.8480273142658854
127690,Modify the molecule CC(C)[C@H](C(=O)NCc1ccccn1)c1ccc(Cl)cc1 to increase its QED value.,CC(C)[C@H](C(=O)NCc1ccccn1)c1ccc(Cl)cc1,0.9127522388112795
23434,Modify the molecule C[C@H](CCc1ccc(O)cc1)NC(=O)N(C)CCc1ccccn1 to increase its QED value.,C[C@H](CCc1ccc(O)cc1)NC(=O)N(C)CCc1ccccn1,0.821450598155835
195282,Please modify the molecule CC(C)c1cc(NC(=O)CN(C)CC(C)(C)C[NH3+])on1 to increase its QED value.,CC(C)c1cc(NC(=O)CN(C)CC(C)(C)C[NH3+])on1,0.7794036757895281
205594,Please optimize the molecule Cc1cc(OC(F)F)c(C(=O)NCC2CCN(CC#N)CC2)s1 to have a lower QED value.,Cc1cc(OC(F)F)c(C(=O)NCC2CCN(CC#N)CC2)s1,0.8066159095093786
53893,Optimize the molecule COc1ncccc1C(=O)N1CCC(C(=O)NCc2nc(C)no2)CC1 to have a higher QED value.,COc1ncccc1C(=O)N1CCC(C(=O)NCc2nc(C)no2)CC1,0.8459526201320828
119345,Modify the molecule COc1cccc(OC(=O)c2cc3ccccc3oc2=O)c1 to have a lower QED value.,COc1cccc(OC(=O)c2cc3ccccc3oc2=O)c1,0.4220668056067865
61876,Please optimize the molecule CCCN1CCO[C@@H](c2nc(C)c(I)c(=O)[nH]2)C1 to have a higher QED value.,CCCN1CCO[C@@H](c2nc(C)c(I)c(=O)[nH]2)C1,0.8267945298397633
60448,Modify the molecule CCN[C@@H](c1cncnc1)[C@@H]1CSCCS1 to have a lower QED value.,CCN[C@@H](c1cncnc1)[C@@H]1CSCCS1,0.8902569284003181
182640,Modify the molecule CN(CCS(C)(=O)=O)C(=O)N1CCC(C(=O)[O-])CC1 to decrease its QED value.,CN(CCS(C)(=O)=O)C(=O)N1CCC(C(=O)[O-])CC1,0.6305831699297145
60332,Please optimize the molecule C[C@@]1(C[NH2+][C@@H]2CC[C@@H]3CCCC[C@@H]3C2)CCCO1 to have a lower QED value.,C[C@@]1(C[NH2+][C@@H]2CC[C@@H]3CCCC[C@@H]3C2)CCCO1,0.8202236211268087
192769,Modify the molecule C[C@@H]1Cc2ccccc2N1C(=O)Cn1cnc2ccc(Cl)cc2c1=O to decrease its QED value.,C[C@@H]1Cc2ccccc2N1C(=O)Cn1cnc2ccc(Cl)cc2c1=O,0.71124155188675
79075,Modify the molecule COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(N)=O)CC1 to increase its QED value.,COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(N)=O)CC1,0.7447989624968329
153090,Please optimize the molecule CC1(C)Oc2ccc(NC(=O)N3CCc4c([nH]c5ccccc45)C3)cc2O1 to have a higher QED value.,CC1(C)Oc2ccc(NC(=O)N3CCc4c([nH]c5ccccc45)C3)cc2O1,0.6786185139115261
74077,Modify the molecule COc1ccc(CN2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)NC2CCC(C)CC2)cc1 to increase its QED value.,COc1ccc(CN2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)NC2CCC(C)CC2)cc1,0.6282249626620413
2146,Modify the molecule O=C(c1ccc(Cl)cc1)N1CCC(Cn2cnc3ccccc32)CC1 to have a higher QED value.,O=C(c1ccc(Cl)cc1)N1CCC(Cn2cnc3ccccc32)CC1,0.7058868510821229
23821,Please modify the molecule C[C@@H]1C[C@H](Nc2cccc3cccnc23)CS1 to increase its QED value.,C[C@@H]1C[C@H](Nc2cccc3cccnc23)CS1,0.8743165674808224
64711,Please modify the molecule N#Cc1ccc(N(C(=O)c2cc(=O)c3ccccc3o2)C2CC2)cc1 to decrease its QED value.,N#Cc1ccc(N(C(=O)c2cc(=O)c3ccccc3o2)C2CC2)cc1,0.7367360574654227
151410,Please modify the molecule O=[N+]([O-])c1cccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)c1 to decrease its QED value.,O=[N+]([O-])c1cccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)c1,0.5990604312129996
197461,Please modify the molecule COc1cc(C)c(CSc2ccccc2N)cc1OC to decrease its QED value.,COc1cc(C)c(CSc2ccccc2N)cc1OC,0.6697767461955818
217954,Modify the molecule NC(=O)Cc1csc(NC(=O)Cc2cc(F)ccc2F)n1 to have a lower QED value.,NC(=O)Cc1csc(NC(=O)Cc2cc(F)ccc2F)n1,0.879843543523638
90417,Modify the molecule C[C@@H](Cn1cccn1)NC(=O)N[C@@H](C)c1cccnc1 to have a lower QED value.,C[C@@H](Cn1cccn1)NC(=O)N[C@@H](C)c1cccnc1,0.871077470421031
14689,Please modify the molecule Cn1cc[nH+]c1CC[C@@H]1CCCCN1C(=O)CCCS(N)(=O)=O to increase its QED value.,Cn1cc[nH+]c1CC[C@@H]1CCCCN1C(=O)CCCS(N)(=O)=O,0.7663556305592114
44404,Optimize the molecule CCC[C@H]1[C@@H](C)CCCN1C(=O)c1n[nH]c(=O)c2ccccc12 to have a lower QED value.,CCC[C@H]1[C@@H](C)CCCN1C(=O)c1n[nH]c(=O)c2ccccc12,0.9470933829861198
220194,Please optimize the molecule NC(=O)[C@@]1([NH3+])CCC[C@H]1CCSc1ccc(F)cc1 to have a lower QED value.,NC(=O)[C@@]1([NH3+])CCC[C@H]1CCSc1ccc(F)cc1,0.8053237760893988
54769,Modify the molecule COC(=O)c1cccc(COC(=O)c2cccc([N+](=O)[O-])c2)c1 to decrease its QED value.,COC(=O)c1cccc(COC(=O)c2cccc([N+](=O)[O-])c2)c1,0.47800868620277465
190759,Optimize the molecule CN(C)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 to have a lower QED value.,CN(C)C(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1,0.6053625162919364
233185,Modify the molecule NC1=C(Br)[C@H](C(F)(F)F)N=N1 to have a lower QED value.,NC1=C(Br)[C@H](C(F)(F)F)N=N1,0.6782502527948384
52322,Please modify the molecule c1csc([C@@H]([NH2+]CCc2nc3c(s2)CCCC3)C2CC2)c1 to decrease its QED value.,c1csc([C@@H]([NH2+]CCc2nc3c(s2)CCCC3)C2CC2)c1,0.8692287643180002
8160,Optimize the molecule CCCN1C(=O)CCc2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)ccc21 to have a higher QED value.,CCCN1C(=O)CCc2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)ccc21,0.880097417668337
119022,Please optimize the molecule O=c1[nH]c2ccccc2cc1C[NH+]1CCC(OCc2ccc(F)cc2)CC1 to have a lower QED value.,O=c1[nH]c2ccccc2cc1C[NH+]1CCC(OCc2ccc(F)cc2)CC1,0.7276496622846549
40891,Please optimize the molecule Cc1ccc(C(C)(C)C(=O)O[C@H](C)c2ccccn2)cc1 to have a higher QED value.,Cc1ccc(C(C)(C)C(=O)O[C@H](C)c2ccccn2)cc1,0.7968981066409394
64278,Optimize the molecule Cn1nc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1 to have a lower QED value.,Cn1nc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1C[C@@H](O)[C@@H](CO)C1,0.7815063447618245
51300,Modify the molecule CC[C@@H]1CCCC[C@H]1[NH2+][C@@H](C)c1sc(CCOC)nc1C to increase its QED value.,CC[C@@H]1CCCC[C@H]1[NH2+][C@@H](C)c1sc(CCOC)nc1C,0.8394002611089869
110986,Modify the molecule O=C(NNC(=O)C(c1ccccc1)c1ccccc1)C1CCCCC1 to have a higher QED value.,O=C(NNC(=O)C(c1ccccc1)c1ccccc1)C1CCCCC1,0.839072941796835
135750,Modify the molecule Cc1ccsc1CNS(=O)(=O)c1c(Cl)cc(N)cc1Cl to decrease its QED value.,Cc1ccsc1CNS(=O)(=O)c1c(Cl)cc(N)cc1Cl,0.8293127777050877
238341,Modify the molecule CCC(CC)(CC)CNC(=O)Nc1cnccc1C to increase its QED value.,CCC(CC)(CC)CNC(=O)Nc1cnccc1C,0.8213463116699388
170406,Modify the molecule CN1C(=O)C[C@H](NC(=O)CCCc2ccccn2)[C@@H]1c1ccc(Cl)cc1 to increase its QED value.,CN1C(=O)C[C@H](NC(=O)CCCc2ccccn2)[C@@H]1c1ccc(Cl)cc1,0.8480085452232154
169035,Optimize the molecule CC[C@H](NC(=O)CSc1cccc(OC)c1)c1nc(C)n[nH]1 to have a higher QED value.,CC[C@H](NC(=O)CSc1cccc(OC)c1)c1nc(C)n[nH]1,0.7662012458993885
16553,Please optimize the molecule CN(CC(F)(F)F)C(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-] to have a lower QED value.,CN(CC(F)(F)F)C(=O)N[C@@H]1CCCCC[C@@H]1C(=O)[O-],0.7858994372744116
133958,Modify the molecule O=C(c1ccco1)N1CCCSC[C@@H]1CN1CCOCC1 to have a higher QED value.,O=C(c1ccco1)N1CCCSC[C@@H]1CN1CCOCC1,0.8476908222568268
207078,Please optimize the molecule COc1ccc(/C=C/C(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1OC to have a lower QED value.,COc1ccc(/C=C/C(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1OC,0.7069969007568655
195441,Optimize the molecule CCc1nn(C)c(Cl)c1C[NH+]1C[C@H]2CC=CC[C@@H]2C1 to have a lower QED value.,CCc1nn(C)c(Cl)c1C[NH+]1C[C@H]2CC=CC[C@@H]2C1,0.8354374562899137
111380,Please modify the molecule CCS(=O)(=O)N[C@@H](C)c1ccc(OC(F)F)cc1 to increase its QED value.,CCS(=O)(=O)N[C@@H](C)c1ccc(OC(F)F)cc1,0.8688880201913963
117481,Please modify the molecule CC[C@@H]([NH3+])[C@@H](c1cnn(C)c1)n1ccnc1C#N to decrease its QED value.,CC[C@@H]([NH3+])[C@@H](c1cnn(C)c1)n1ccnc1C#N,0.8282222481133696
200018,Optimize the molecule CN(Cc1cnc(N(C)C)nc1)Cc1cc(-c2ccncc2)no1 to have a lower QED value.,CN(Cc1cnc(N(C)C)nc1)Cc1cc(-c2ccncc2)no1,0.6882245461945565
96237,Please optimize the molecule COc1cc(C[NH+]2CCC(n3cccn3)CC2)ccc1OCc1ccncc1 to have a lower QED value.,COc1cc(C[NH+]2CCC(n3cccn3)CC2)ccc1OCc1ccncc1,0.6843875438463649
23321,Optimize the molecule COc1ccc(F)cc1NC(=O)c1cccc(Nc2cnn(C)c2)c1 to have a lower QED value.,COc1ccc(F)cc1NC(=O)c1cccc(Nc2cnn(C)c2)c1,0.7450631385280315
173230,Modify the molecule CC[C@H]([NH2+]CC[C@H](C)[S@](C)=O)c1c(F)cccc1Cl to increase its QED value.,CC[C@H]([NH2+]CC[C@H](C)[S@](C)=O)c1c(F)cccc1Cl,0.8253562128328177
102766,Optimize the molecule CN(Cc1cccc(O)c1)C(=O)c1cccc(-c2noc(C3CC3)n2)c1 to have a lower QED value.,CN(Cc1cccc(O)c1)C(=O)c1cccc(-c2noc(C3CC3)n2)c1,0.7613003148263331
82430,Optimize the molecule C[NH+]1CCC(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1 to have a lower QED value.,C[NH+]1CCC(NC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)CC1,0.48346243084683715
17200,Please optimize the molecule CC(C)c1nc(N2C[C@H](C)OC(C)(C)C2)sc1C(=O)[O-] to have a lower QED value.,CC(C)c1nc(N2C[C@H](C)OC(C)(C)C2)sc1C(=O)[O-],0.8482026429001333
247114,Modify the molecule CC(C)CCOc1cccc(NC(=O)c2cnccn2)c1 to increase its QED value.,CC(C)CCOc1cccc(NC(=O)c2cnccn2)c1,0.8851423821251978
199952,Modify the molecule [NH3+]CC(=O)N1CCCC(=O)C1 to have a higher QED value.,[NH3+]CC(=O)N1CCCC(=O)C1,0.4989567025629264
224920,Please optimize the molecule O=C(Nc1ccccc1)[C@H]1CCc2ccccc2N1C(=O)CCN1CCCC1=O to have a higher QED value.,O=C(Nc1ccccc1)[C@H]1CCc2ccccc2N1C(=O)CCN1CCCC1=O,0.8519085165948808
83043,Modify the molecule C[C@@H](O)C[C@@H](C)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 to increase its QED value.,C[C@@H](O)C[C@@H](C)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1,0.5827563697246579
228799,Please optimize the molecule O=C1c2ccccc2C(=O)N1CCC[NH+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 to have a higher QED value.,O=C1c2ccccc2C(=O)N1CCC[NH+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1,0.7321250395092486
116972,Please optimize the molecule Cn1c([C@@H]2CCCN2C(=O)c2ccc3ncsc3c2)nc2ccccc21 to have a lower QED value.,Cn1c([C@@H]2CCCN2C(=O)c2ccc3ncsc3c2)nc2ccccc21,0.5379317027594169
34391,Modify the molecule COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NC4CCCCC4)CC3)[nH]c2c1 to increase its QED value.,COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NC4CCCCC4)CC3)[nH]c2c1,0.7773929445986234
196104,Optimize the molecule CCCN(C(=O)[C@H](C)[NH+](C)Cc1cc(C)on1)[C@@H]1CCS(=O)(=O)C1 to have a higher QED value.,CCCN(C(=O)[C@H](C)[NH+](C)Cc1cc(C)on1)[C@@H]1CCS(=O)(=O)C1,0.7303836437737561
91933,Please modify the molecule C=CCc1cc(C(=O)Nc2ccccc2-n2ccnc2)cc(OC)c1OC to increase its QED value.,C=CCc1cc(C(=O)Nc2ccccc2-n2ccnc2)cc(OC)c1OC,0.647335109737435
128769,Please modify the molecule CC(C)Nc1ncc(C(=O)N2CCC3=C(C2)[C@H](C2CCC2)N=N3)cn1 to decrease its QED value.,CC(C)Nc1ncc(C(=O)N2CCC3=C(C2)[C@H](C2CCC2)N=N3)cn1,0.9130337651975068
181145,Optimize the molecule O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCCCCC1 to have a higher QED value.,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCCCCC1,0.5882595389467898
99522,Please modify the molecule CCCc1cc(NC(=O)NCc2ccc(OC)c(O)c2)n(C)n1 to decrease its QED value.,CCCc1cc(NC(=O)NCc2ccc(OC)c(O)c2)n(C)n1,0.7629210706424953
49920,Optimize the molecule CN(C)c1ncccc1C(=O)N1CC=C(c2ccccc2Cl)CC1 to have a higher QED value.,CN(C)c1ncccc1C(=O)N1CC=C(c2ccccc2Cl)CC1,0.853112242742698
148474,Please optimize the molecule CCOC(Cn1c(C)nc2ccccc21)OCC to have a lower QED value.,CCOC(Cn1c(C)nc2ccccc21)OCC,0.7374465891016984
148395,Please modify the molecule COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(Cc1cccc(O)c1)CC2 to decrease its QED value.,COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(Cc1cccc(O)c1)CC2,0.6198719765334247
49230,Modify the molecule COc1ccc(NC(=O)c2ccncc2Cl)cc1-n1nnnc1C to decrease its QED value.,COc1ccc(NC(=O)c2ccncc2Cl)cc1-n1nnnc1C,0.7798041882783565
70796,Optimize the molecule O=C(CNc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)Nc1ccc(F)c(Cl)c1 to have a lower QED value.,O=C(CNc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)Nc1ccc(F)c(Cl)c1,0.43488697996770753
20253,Please modify the molecule CC[C@H](C)n1ncc(C(=O)NCc2sccc2C)c1C1CC1 to increase its QED value.,CC[C@H](C)n1ncc(C(=O)NCc2sccc2C)c1C1CC1,0.8740496997720993
229750,Modify the molecule O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(N2CCCC2)cc1 to decrease its QED value.,O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(N2CCCC2)cc1,0.4636291119160058
175340,Optimize the molecule Cc1ccc([C@](C)(O)CNC(=O)NCC2(c3ccc(F)cc3)CCC2)o1 to have a higher QED value.,Cc1ccc([C@](C)(O)CNC(=O)NCC2(c3ccc(F)cc3)CCC2)o1,0.7394579880555784
94841,Optimize the molecule CC(C)N(C[C@H]1C[C@@H]1C)C(=O)NC[C@@H]1COc2ccccc2O1 to have a higher QED value.,CC(C)N(C[C@H]1C[C@@H]1C)C(=O)NC[C@@H]1COc2ccccc2O1,0.9079987757317657
235706,Modify the molecule COc1ccc(C[NH+]2CC[C@H]3[C@H](CCC(=O)N3CC3CCCCC3)C2)c(O)c1 to decrease its QED value.,COc1ccc(C[NH+]2CC[C@H]3[C@H](CCC(=O)N3CC3CCCCC3)C2)c(O)c1,0.8156630152095563
50622,Modify the molecule C[C@H]1[C@H](c2ccccc2)OC[C@@H](C)N1C1CCSCC1 to decrease its QED value.,C[C@H]1[C@H](c2ccccc2)OC[C@@H](C)N1C1CCSCC1,0.823551477380945
1775,Please optimize the molecule O=C(NC[C@H]1CC[C@@H](C(=O)[O-])O1)c1ccc(Br)c(F)c1 to have a higher QED value.,O=C(NC[C@H]1CC[C@@H](C(=O)[O-])O1)c1ccc(Br)c(F)c1,0.8677052948663667
198314,Modify the molecule CN(C)C(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)cc1 to have a lower QED value.,CN(C)C(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)cc1,0.8375833852081561
207299,Please modify the molecule CCOc1ccccc1CNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21 to increase its QED value.,CCOc1ccccc1CNC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21,0.8123996619963156
172351,Optimize the molecule CC(C)(C)NC(=S)N/N=C/c1cccnc1 to have a lower QED value.,CC(C)(C)NC(=S)N/N=C/c1cccnc1,0.465826158460838
187274,Modify the molecule O=C(CN1C(=O)CCC1=O)NC[C@@H](O)c1ccc(C(F)(F)F)cc1 to have a lower QED value.,O=C(CN1C(=O)CCC1=O)NC[C@@H](O)c1ccc(C(F)(F)F)cc1,0.7806168700495756
114483,Modify the molecule CCCCOc1cccc(C(=O)Nc2nnc(-c3cccc(F)c3)o2)c1 to decrease its QED value.,CCCCOc1cccc(C(=O)Nc2nnc(-c3cccc(F)c3)o2)c1,0.6392413949076063
44298,Modify the molecule CN(C)C(=O)CNC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 to decrease its QED value.,CN(C)C(=O)CNC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1,0.8792969693203244
18114,Please optimize the molecule COC(=O)c1ccccc1NC(=O)N1CCC[C@H](C(=O)c2sccc2C)C1 to have a higher QED value.,COC(=O)c1ccccc1NC(=O)N1CCC[C@H](C(=O)c2sccc2C)C1,0.6371962558619811
213094,Please modify the molecule CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)CC1=O to increase its QED value.,CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)CC1=O,0.45717511944000205
67517,Please modify the molecule Cc1cccc(C[NH+]2CCC(c3nnc(Cn4ccnc4)n3C)CC2)c1 to increase its QED value.,Cc1cccc(C[NH+]2CCC(c3nnc(Cn4ccnc4)n3C)CC2)c1,0.7545350864186945
12095,Modify the molecule CCN(C(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O)C1CC1 to have a higher QED value.,CCN(C(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1=O)C1CC1,0.9239744201972009
120984,Modify the molecule Cc1cc(NC(=O)CS(=O)(=O)C2CCCC2)ccc1C(=O)NC(C)C to increase its QED value.,Cc1cc(NC(=O)CS(=O)(=O)C2CCCC2)ccc1C(=O)NC(C)C,0.8086299326933216
35927,Modify the molecule CCOC(=O)C1=NN(c2cc(F)cc(F)c2)[C@@H](C(=O)[O-])C1 to have a lower QED value.,CCOC(=O)C1=NN(c2cc(F)cc(F)c2)[C@@H](C(=O)[O-])C1,0.7421331773312063
38509,Modify the molecule Cc1ccc(C)c(OCCCSc2ncccn2)c1C to increase its QED value.,Cc1ccc(C)c(OCCCSc2ncccn2)c1C,0.45762723652778686
65700,Please modify the molecule O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1Cc2ccccc2S1 to decrease its QED value.,O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1Cc2ccccc2S1,0.8846244996744197
18122,Optimize the molecule CC(C)[NH+](CC(=O)NC[C@H]1CCS(=O)(=O)C1)CC(F)(F)F to have a higher QED value.,CC(C)[NH+](CC(=O)NC[C@H]1CCS(=O)(=O)C1)CC(F)(F)F,0.6825411332324918
230823,Please optimize the molecule CC(C)(CCO)CNc1cc(C#N)c2ccccc2n1 to have a lower QED value.,CC(C)(CCO)CNc1cc(C#N)c2ccccc2n1,0.8752979973328898
25655,Please optimize the molecule Cc1cccc(NC(=O)/C=C/c2cc(F)cc3c2OCOC3)c1 to have a lower QED value.,Cc1cccc(NC(=O)/C=C/c2cc(F)cc3c2OCOC3)c1,0.8799118468476199
24567,Please modify the molecule CCc1c(C(=O)NCC(=O)[O-])nnn1-c1ccc(Cl)cc1Cl to increase its QED value.,CCc1c(C(=O)NCC(=O)[O-])nnn1-c1ccc(Cl)cc1Cl,0.8584598981517423
173115,Optimize the molecule C[C@@H]1CCCN(C(=O)[C@@H]2CSc3ccccc32)[C@H]1C[NH3+] to have a lower QED value.,C[C@@H]1CCCN(C(=O)[C@@H]2CSc3ccccc32)[C@H]1C[NH3+],0.9021379045391001
244408,Modify the molecule CCC[C@@H]([NH2+][C@@H]1COc2ccccc21)C1CC1 to increase its QED value.,CCC[C@@H]([NH2+][C@@H]1COc2ccccc21)C1CC1,0.8276671271251973
87836,Modify the molecule C=CCC[C@H](C)[NH+](C)Cc1ccoc1C to have a higher QED value.,C=CCC[C@H](C)[NH+](C)Cc1ccoc1C,0.7074239602583221
31033,Optimize the molecule O=C(C[C@H]1CCC[NH+]1Cc1cccc2cn[nH]c12)c1cccs1 to have a lower QED value.,O=C(C[C@H]1CCC[NH+]1Cc1cccc2cn[nH]c12)c1cccs1,0.7077070022910233
159310,Please modify the molecule Cc1c(C(=O)NNC(=O)NC[C@H]2CCCO2)sc2ccc(F)cc12 to decrease its QED value.,Cc1c(C(=O)NNC(=O)NC[C@H]2CCCO2)sc2ccc(F)cc12,0.743456301468291
166124,Please optimize the molecule Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(Cl)cc1C)C2 to have a lower QED value.,Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(Cl)cc1C)C2,0.8758385122101218
136623,Modify the molecule Cc1cc(C)cc(-n2c(SCC(=O)Nc3nnc(C(C)C)o3)nc3ccccc3c2=O)c1 to have a lower QED value.,Cc1cc(C)cc(-n2c(SCC(=O)Nc3nnc(C(C)C)o3)nc3ccccc3c2=O)c1,0.34682199726409363
191479,Modify the molecule CCCN(CC1CC[NH2+]CC1)C(=O)c1ccc(O)c(Cl)c1 to decrease its QED value.,CCCN(CC1CC[NH2+]CC1)C(=O)c1ccc(O)c(Cl)c1,0.8719917578669906
147248,Modify the molecule O=C([O-])[C@@H]1CCCN(C(=O)c2cc(Br)c[nH]2)C1 to have a lower QED value.,O=C([O-])[C@@H]1CCCN(C(=O)c2cc(Br)c[nH]2)C1,0.8575795846325157
170974,Modify the molecule Cc1ccncc1NC(=O)N1CCN(C(=O)OCC(C)C)CC1 to decrease its QED value.,Cc1ccncc1NC(=O)N1CCN(C(=O)OCC(C)C)CC1,0.9273145228046383
59566,Modify the molecule C[NH+]1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[NH+](Cc2ccccn2)C3)C1 to have a lower QED value.,C[NH+]1CCC[C@H](COc2cc(-c3cccc(Cl)c3)cc3c2OCC[NH+](Cc2ccccn2)C3)C1,0.5708234639382764
220683,Modify the molecule Cc1cccc(OCC(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)c1 to increase its QED value.,Cc1cccc(OCC(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)c1,0.4368263079112853
297,Please optimize the molecule CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C to have a lower QED value.,CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,0.7950720718672077
234498,Please optimize the molecule COC(=O)c1sc2[nH]c(C[NH+]3CCN(c4ccc(C(C)=O)cc4)CC3)nc(=O)c2c1C to have a lower QED value.,COC(=O)c1sc2[nH]c(C[NH+]3CCN(c4ccc(C(C)=O)cc4)CC3)nc(=O)c2c1C,0.4561079390214348
65664,Optimize the molecule O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)SCC(=O)N2Cc1ccco1 to have a lower QED value.,O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)SCC(=O)N2Cc1ccco1,0.843498954269156
138364,Modify the molecule O=C1c2ccccc2C[C@H]1CC(F)F to have a lower QED value.,O=C1c2ccccc2C[C@H]1CC(F)F,0.7102953463171455
157552,Optimize the molecule CC[NH+](C)C[C@H]1CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1 to have a higher QED value.,CC[NH+](C)C[C@H]1CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1,0.8358953554689035
24297,Modify the molecule C[NH+]1CCN([C@H](CNC(=O)Nc2ccccc2)c2ccsc2)CC1 to have a higher QED value.,C[NH+]1CCN([C@H](CNC(=O)Nc2ccccc2)c2ccsc2)CC1,0.7680327427730566
222484,Modify the molecule N#CCOc1ccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)cc1 to have a lower QED value.,N#CCOc1ccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)cc1,0.8144234447103202
79349,Modify the molecule Cn1nc(C(=O)[O-])cc1C1CC1 to have a lower QED value.,Cn1nc(C(=O)[O-])cc1C1CC1,0.6020503586178068
229490,Modify the molecule Cc1ncccc1Oc1ccc(C[NH3+])cc1 to increase its QED value.,Cc1ncccc1Oc1ccc(C[NH3+])cc1,0.8500146096143641
100134,Optimize the molecule CCCC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2c(C)noc2C)c1 to have a higher QED value.,CCCC(=O)Nc1cccc(NC(=O)N[C@@H](C)c2c(C)noc2C)c1,0.7399250650689038
208251,Please optimize the molecule CCc1cc(CNC(=O)[C@H](C)NS(=O)(=O)c2cnn(C)c2)on1 to have a lower QED value.,CCc1cc(CNC(=O)[C@H](C)NS(=O)(=O)c2cnn(C)c2)on1,0.7288164354735762
198720,Modify the molecule O=C(CO/N=C/c1cccs1)NCc1cccc(Cl)c1 to increase its QED value.,O=C(CO/N=C/c1cccs1)NCc1cccc(Cl)c1,0.6584110390362963
226985,Please modify the molecule CC[C@@H]1CN(C(=O)CN(C)C(=O)c2cccs2)CC[C@H]1c1ccccc1 to increase its QED value.,CC[C@@H]1CN(C(=O)CN(C)C(=O)c2cccs2)CC[C@H]1c1ccccc1,0.8017413903354799
40921,Modify the molecule CC1CC[NH+](C2CCC([NH2+]Cc3cn(C)nc3-c3ccccc3)CC2)CC1 to have a higher QED value.,CC1CC[NH+](C2CCC([NH2+]Cc3cn(C)nc3-c3ccccc3)CC2)CC1,0.8295987033666449
42179,Modify the molecule Cc1ccc(C(=O)NCc2ccc(CN3CCc4ccccc43)cc2)c(=O)[nH]1 to increase its QED value.,Cc1ccc(C(=O)NCc2ccc(CN3CCc4ccccc43)cc2)c(=O)[nH]1,0.7219520303449366
146635,Optimize the molecule Cc1ccc([C@H](C)NC(=O)c2csc(C#CCN)c2)s1 to have a higher QED value.,Cc1ccc([C@H](C)NC(=O)c2csc(C#CCN)c2)s1,0.8567098562516022
205841,Please optimize the molecule CCc1ccc([NH+]2CC[NH2+]C[C@@H]2CC)cc1 to have a lower QED value.,CCc1ccc([NH+]2CC[NH2+]C[C@@H]2CC)cc1,0.7220274222338807
240981,Optimize the molecule COc1cccc(NC(=O)CCN2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=O)c1 to have a higher QED value.,COc1cccc(NC(=O)CCN2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=O)c1,0.6658563324913912
139467,Please modify the molecule Cc1cnn(Cc2ccc(Br)cc2F)c1 to decrease its QED value.,Cc1cnn(Cc2ccc(Br)cc2F)c1,0.8185001439548717
109450,Modify the molecule COc1ccc2oc(C(=O)N[C@@H]3CCCCNC3=O)c(C)c2c1 to decrease its QED value.,COc1ccc2oc(C(=O)N[C@@H]3CCCCNC3=O)c(C)c2c1,0.9089800746673348
21812,Modify the molecule Cc1ccc([C@H]2CCC[NH+]2Cc2cnc3ncccn23)s1 to decrease its QED value.,Cc1ccc([C@H]2CCC[NH+]2Cc2cnc3ncccn23)s1,0.8027843989737133
182906,Modify the molecule CCc1noc(CC)c1CNC(=O)CCc1nc(C)no1 to have a lower QED value.,CCc1noc(CC)c1CNC(=O)CCc1nc(C)no1,0.834984057402852
244058,Optimize the molecule CC/C(=N\NC(=O)Cn1nc(C)cc1C)c1ccccc1 to have a higher QED value.,CC/C(=N\NC(=O)Cn1nc(C)cc1C)c1ccccc1,0.6768895665731445
79321,Modify the molecule Fc1ccc(COc2ccccc2C[NH2+]C2CC2)cc1 to have a lower QED value.,Fc1ccc(COc2ccccc2C[NH2+]C2CC2)cc1,0.8591968459962639
863,Modify the molecule C[C@H](NC(=O)N1CCCC[C@@H]1C1OCCO1)c1cccc(-n2ccnc2)c1 to decrease its QED value.,C[C@H](NC(=O)N1CCCC[C@@H]1C1OCCO1)c1cccc(-n2ccnc2)c1,0.8985604106139357
124797,Modify the molecule COc1cc(Cl)c(C)cc1NC(=O)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1 to decrease its QED value.,COc1cc(Cl)c(C)cc1NC(=O)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1,0.7804032673084665
62889,Optimize the molecule CN(C)C(=O)CCC[NH+](C)C1CCC(=O)CC1 to have a higher QED value.,CN(C)C(=O)CCC[NH+](C)C1CCC(=O)CC1,0.7290605188719941
119864,Optimize the molecule C[C@@H](NC(=O)c1ccc(-n2ccnn2)cc1)c1nc(C(C)(C)C)no1 to have a lower QED value.,C[C@@H](NC(=O)c1ccc(-n2ccnn2)cc1)c1nc(C(C)(C)C)no1,0.7830055683155228
163897,Please modify the molecule Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n1N to decrease its QED value.,Cc1occc1-c1nnc(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)n1N,0.49655357092571195
53234,Optimize the molecule CC1(C)C[C@H](C[NH+]2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)CCO1 to have a higher QED value.,CC1(C)C[C@H](C[NH+]2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)CCO1,0.8618310986617665
28667,Please modify the molecule O=S(=O)([N-]c1cn[nH]c1-c1ccccn1)c1ccc2ccccc2c1 to decrease its QED value.,O=S(=O)([N-]c1cn[nH]c1-c1ccccn1)c1ccc2ccccc2c1,0.6023687039714253
12001,Optimize the molecule COCC(=O)N[C@H]1CCCc2nc(C)ncc21 to have a higher QED value.,COCC(=O)N[C@H]1CCCc2nc(C)ncc21,0.8459672032213399
98367,Optimize the molecule CCOC(=O)C1CCN(S(=O)(=O)[C@@H]2CON(C)[C@@H]2c2ccc(Cl)cc2Cl)CC1 to have a lower QED value.,CCOC(=O)C1CCN(S(=O)(=O)[C@@H]2CON(C)[C@@H]2c2ccc(Cl)cc2Cl)CC1,0.6413371322849011
58962,Modify the molecule CNC(=O)c1cc(NC(=O)C(=O)NCCC[NH+]2CCCC[C@H]2C)ccc1F to have a higher QED value.,CNC(=O)c1cc(NC(=O)C(=O)NCCC[NH+]2CCCC[C@H]2C)ccc1F,0.41697346148892883
193956,Optimize the molecule CCO[C@@H]1C[C@@H](NC(=O)N(C)Cc2nc(CC)no2)C12CCC2 to have a higher QED value.,CCO[C@@H]1C[C@@H](NC(=O)N(C)Cc2nc(CC)no2)C12CCC2,0.8674758739318743
163611,Optimize the molecule CN1C(=O)[C@H](CC(=O)[O-])S/C1=N\N=C\c1ccc(O)cc1O to have a higher QED value.,CN1C(=O)[C@H](CC(=O)[O-])S/C1=N\N=C\c1ccc(O)cc1O,0.5684569675410139
110011,Please optimize the molecule COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)nn3C(C)C)CC2)cc1 to have a lower QED value.,COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)nn3C(C)C)CC2)cc1,0.7755909152086926
47013,Optimize the molecule COc1ccccc1NC(=O)c1ccc(Cn2cnc3ccccc3c2=O)o1 to have a lower QED value.,COc1ccccc1NC(=O)c1ccc(Cn2cnc3ccccc3c2=O)o1,0.5783684334114039
242143,Modify the molecule O=C1CCCN1C[C@H]1CCCCN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12 to have a lower QED value.,O=C1CCCN1C[C@H]1CCCCN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12,0.8591006738720423
15186,Please optimize the molecule C[C@H](O)[C@H]1CCC[NH+](CC(=O)NNC(=O)c2ccccc2)C1 to have a higher QED value.,C[C@H](O)[C@H]1CCC[NH+](CC(=O)NNC(=O)c2ccccc2)C1,0.5455060084014626
65213,Please optimize the molecule C[C@H](Cn1cccn1)[NH2+]Cc1cc(-c2ccccc2Cl)on1 to have a lower QED value.,C[C@H](Cn1cccn1)[NH2+]Cc1cc(-c2ccccc2Cl)on1,0.7588590207877118
45657,Please optimize the molecule C[C@@H]([NH2+]C[C@@H]1CCCO1)c1cc(F)ccc1O to have a higher QED value.,C[C@@H]([NH2+]C[C@@H]1CCCO1)c1cc(F)ccc1O,0.8338254447750124
31652,Optimize the molecule Cc1n[nH]c(C)c1NC(=O)N[C@H](CO)c1ccc(Cl)cc1 to have a lower QED value.,Cc1n[nH]c(C)c1NC(=O)N[C@H](CO)c1ccc(Cl)cc1,0.6993938481858774
221641,Optimize the molecule Cc1cc(I)ccc1NC(=O)[C@]1(C)CC1(Cl)Cl to have a higher QED value.,Cc1cc(I)ccc1NC(=O)[C@]1(C)CC1(Cl)Cl,0.6035353042219993
225397,Please modify the molecule CCCOC(=O)c1ccc(NC(=O)c2snnc2CC)cc1 to increase its QED value.,CCCOC(=O)c1ccc(NC(=O)c2snnc2CC)cc1,0.8279525926866879
78223,Modify the molecule C[C@H]1COCCN1C(=O)NCc1cc2ccccc2o1 to decrease its QED value.,C[C@H]1COCCN1C(=O)NCc1cc2ccccc2o1,0.9143160477704237
132509,Please modify the molecule N#CCNC(=O)C[NH+]1CCC[C@H]1C1CCCCC1 to decrease its QED value.,N#CCNC(=O)C[NH+]1CCC[C@H]1C1CCCCC1,0.7029665766872799
154793,Please modify the molecule CC[C@@H](C)[NH+](CC)Cc1nc2cc(N)ccc2o1 to decrease its QED value.,CC[C@@H](C)[NH+](CC)Cc1nc2cc(N)ccc2o1,0.7904560336601433
17035,Optimize the molecule CC(C)(C)NC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12 to have a lower QED value.,CC(C)(C)NC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccccc12,0.7672840546205785
216800,Modify the molecule O=C(COc1ccc2c(c1)CCC2)NCCNC(=O)c1ccccc1 to decrease its QED value.,O=C(COc1ccc2c(c1)CCC2)NCCNC(=O)c1ccccc1,0.7599269426702853
37846,Optimize the molecule CC(C)(C)[C@@H](CS)CN1CC[NH+](C(C)(C)C)CC1 to have a lower QED value.,CC(C)(C)[C@@H](CS)CN1CC[NH+](C(C)(C)C)CC1,0.7415407897794405
120291,Modify the molecule Cc1ccc(CN2C(=O)/C(=C/c3c(NCc4ccco4)nc4ccccn4c3=O)SC2=S)cc1 to decrease its QED value.,Cc1ccc(CN2C(=O)/C(=C/c3c(NCc4ccco4)nc4ccccn4c3=O)SC2=S)cc1,0.3136134704539669
30544,Optimize the molecule COc1cccc(-c2noc([C@@H](C)NC(=O)NCC3([O-])CCC3)n2)c1 to have a lower QED value.,COc1cccc(-c2noc([C@@H](C)NC(=O)NCC3([O-])CCC3)n2)c1,0.8179509997226212
13056,Optimize the molecule Clc1ccnc(C[NH+]2CCC(C[NH+]3CCCC3)CC2)c1 to have a lower QED value.,Clc1ccnc(C[NH+]2CCC(C[NH+]3CCCC3)CC2)c1,0.8143430230716323
88312,Optimize the molecule CCO[C@H](CC)C(=O)N(C)C1CCN(c2cccc(F)c2)CC1 to have a higher QED value.,CCO[C@H](CC)C(=O)N(C)C1CCN(c2cccc(F)c2)CC1,0.8067898267138142
175674,Modify the molecule COC(=O)Cn1c(=O)oc(=O)c2cc(Cl)ccc21 to increase its QED value.,COC(=O)Cn1c(=O)oc(=O)c2cc(Cl)ccc21,0.7530128262408738
109198,Modify the molecule Cc1c(NCC(=O)N[C@H](C)c2ccccc2)cccc1C(N)=O to have a lower QED value.,Cc1c(NCC(=O)N[C@H](C)c2ccccc2)cccc1C(N)=O,0.7655587764355072
47017,Please optimize the molecule CCOC(=O)N[C@H](C(=O)N1CCN([C@H](C#N)C(C)C)CC1)C(C)C to have a higher QED value.,CCOC(=O)N[C@H](C(=O)N1CCN([C@H](C#N)C(C)C)CC1)C(C)C,0.7920728109926696
137586,Please modify the molecule Cc1ccc(C)c(OCC(=O)N/N=C/c2ccsc2)c1 to increase its QED value.,Cc1ccc(C)c(OCC(=O)N/N=C/c2ccsc2)c1,0.6791312223566626
94436,Modify the molecule Oc1cc(Br)c(O)cc1Br to have a higher QED value.,Oc1cc(Br)c(O)cc1Br,0.7098009115151623
180391,Please optimize the molecule CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@]1(C)CC1(Cl)Cl to have a higher QED value.,CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@]1(C)CC1(Cl)Cl,0.7999978997056271
200737,Modify the molecule COc1cccc([C@@H]2CN(Cc3c(Cl)nc4ccccn34)CCO2)c1 to have a higher QED value.,COc1cccc([C@@H]2CN(Cc3c(Cl)nc4ccccn34)CCO2)c1,0.7152338684793702
225991,Please modify the molecule Cc1ccccc1[C@H]([NH2+][C@H](C)c1nccs1)C(C)C to increase its QED value.,Cc1ccccc1[C@H]([NH2+][C@H](C)c1nccs1)C(C)C,0.8892655853506726
223451,Please modify the molecule CCc1noc(Cn2cnc3c4cc(OC)ccc4n(CC(=O)Nc4cc(C)cc(C)c4)c3c2=O)n1 to decrease its QED value.,CCc1noc(Cn2cnc3c4cc(OC)ccc4n(CC(=O)Nc4cc(C)cc(C)c4)c3c2=O)n1,0.37342736224855627
204164,Modify the molecule O=C(CN1C(=O)c2ccccc2C1=O)OCc1csc(-c2ccccc2)n1 to have a higher QED value.,O=C(CN1C(=O)c2ccccc2C1=O)OCc1csc(-c2ccccc2)n1,0.5035079734607781
71012,Optimize the molecule CC[C@H](Sc1nc2ccccc2[nH]1)C(N)=O to have a higher QED value.,CC[C@H](Sc1nc2ccccc2[nH]1)C(N)=O,0.7951551955642862
6449,Optimize the molecule CC(C)C1C[NH+](C[C@H]([NH3+])[C@H](C)O)C1 to have a lower QED value.,CC(C)C1C[NH+](C[C@H]([NH3+])[C@H](C)O)C1,0.47647857895125817
12197,Modify the molecule COc1ccc([C@H](CC(=O)N(C)[C@H]2CCC[C@H](C)C2)NC(C)=O)cc1 to have a lower QED value.,COc1ccc([C@H](CC(=O)N(C)[C@H]2CCC[C@H](C)C2)NC(C)=O)cc1,0.8596640099408651
242632,Optimize the molecule Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)Nc1nccs1 to have a lower QED value.,Cc1n[nH]c(C)c1[C@@H]1CCCCCN1C(=O)Nc1nccs1,0.8873444545277821
180723,Please modify the molecule CCN(Cc1ccc(Cl)s1)C(=O)CCc1cccs1 to decrease its QED value.,CCN(Cc1ccc(Cl)s1)C(=O)CCc1cccs1,0.7715373863932908
115875,Please modify the molecule Cc1cc(C(=O)N(CC2CC[NH2+]CC2)C2CC2)no1 to decrease its QED value.,Cc1cc(C(=O)N(CC2CC[NH2+]CC2)C2CC2)no1,0.8640896047969444
169539,Modify the molecule C[NH+](CCNC(=O)CCC(F)(F)F)C1CCCCC1 to increase its QED value.,C[NH+](CCNC(=O)CCC(F)(F)F)C1CCCCC1,0.7556410848984451
175223,Modify the molecule COC(=O)[C@H](C)Oc1ccc(C[C@@H](C)[NH3+])nc1 to have a lower QED value.,COC(=O)[C@H](C)Oc1ccc(C[C@@H](C)[NH3+])nc1,0.7443879517850429
99413,Modify the molecule CC[C@@H](NC(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccc(OC)cc1 to increase its QED value.,CC[C@@H](NC(=O)COc1ccc2c(c1)CCC(=O)N2)c1ccc(OC)cc1,0.7866679892617302
229226,Modify the molecule CC1(C)CN(C(=O)c2cc[nH]n2)CCO1 to have a higher QED value.,CC1(C)CN(C(=O)c2cc[nH]n2)CCO1,0.7388399939398974
34552,Please modify the molecule Cc1ccc(NC(=O)[C@@H]2CCC[NH+](Cc3cc[nH]n3)C2)nc1 to decrease its QED value.,Cc1ccc(NC(=O)[C@@H]2CCC[NH+](Cc3cc[nH]n3)C2)nc1,0.7715990880115775
92586,Please optimize the molecule C=CCn1c([S-])nc2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O to have a lower QED value.,C=CCn1c([S-])nc2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2c1=O,0.3919602651836161
25696,Please modify the molecule CC1(C)CCCC[C@H]1NC(=O)[C@H]1Cc2ccccc2CN1 to decrease its QED value.,CC1(C)CCCC[C@H]1NC(=O)[C@H]1Cc2ccccc2CN1,0.8775209749132571
123763,Please optimize the molecule N#Cc1ccc(N(C(=O)c2cnc(C3CC3)s2)C2CC2)cc1 to have a higher QED value.,N#Cc1ccc(N(C(=O)c2cnc(C3CC3)s2)C2CC2)cc1,0.8649428888063039
41397,Optimize the molecule CCC1CCC([NH3+])(c2nnc3ccncn23)CC1 to have a lower QED value.,CCC1CCC([NH3+])(c2nnc3ccncn23)CC1,0.8640706383960083
207785,Please modify the molecule Cc1cc(/C([O-])=C(\C#N)C(=O)c2nccn2C)c(C)cc1Br to decrease its QED value.,Cc1cc(/C([O-])=C(\C#N)C(=O)c2nccn2C)c(C)cc1Br,0.3644098108436779
168642,Please modify the molecule Cn1cccc1C[NH+]1CCC[C@H]1C(=O)Nc1nccs1 to increase its QED value.,Cn1cccc1C[NH+]1CCC[C@H]1C(=O)Nc1nccs1,0.8696828012709491
241209,Modify the molecule O=C(C=C1CCSCC1)NCCC(=O)Nc1ccccc1 to decrease its QED value.,O=C(C=C1CCSCC1)NCCC(=O)Nc1ccccc1,0.8221096524136744
110643,Modify the molecule O=C(Cc1cccc(F)c1F)NCCOCC1CC1 to increase its QED value.,O=C(Cc1cccc(F)c1F)NCCOCC1CC1,0.7693469438299397
16005,Please modify the molecule Cc1cc(N2CCN(c3ccc(F)cc3)CC2)n2ncnc2n1 to increase its QED value.,Cc1cc(N2CCN(c3ccc(F)cc3)CC2)n2ncnc2n1,0.7232023230457919
99651,Modify the molecule Cc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 to have a higher QED value.,Cc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1,0.7998697117183923
191193,Please optimize the molecule CC[C@H]1C[NH2+]CC[C@H]1c1cccc2c1OC(C)(C)C2 to have a higher QED value.,CC[C@H]1C[NH2+]CC[C@H]1c1cccc2c1OC(C)(C)C2,0.8683147306425612
76133,Optimize the molecule CNC(=O)CC1CCN(c2ccc(S(=O)(=O)NC)cn2)CC1 to have a lower QED value.,CNC(=O)CC1CCN(c2ccc(S(=O)(=O)NC)cn2)CC1,0.8141627598545024
61538,Modify the molecule CC(C)c1[nH+]ccn1CCC(=O)Nc1ccc(Cl)c(C[S@](C)=O)c1 to have a higher QED value.,CC(C)c1[nH+]ccn1CCC(=O)Nc1ccc(Cl)c(C[S@](C)=O)c1,0.815966874456569
154330,Please optimize the molecule COc1cc(C[NH2+]C(C)C)cc(I)c1OCC#N to have a lower QED value.,COc1cc(C[NH2+]C(C)C)cc(I)c1OCC#N,0.7847277790323196
6133,Modify the molecule Cc1ccc(=O)n(CC(=O)N2Cc3nc4c(C)c(-c5cccs5)nn4c(O)c3C2)n1 to increase its QED value.,Cc1ccc(=O)n(CC(=O)N2Cc3nc4c(C)c(-c5cccs5)nn4c(O)c3C2)n1,0.5404400516370751
70390,Optimize the molecule CC[C@@H](C)C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 to have a lower QED value.,CC[C@@H](C)C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1,0.8166525347983914
164397,Modify the molecule CCOc1nnc(CSc2cc3c(cc2Cl)OCCO3)s1 to increase its QED value.,CCOc1nnc(CSc2cc3c(cc2Cl)OCCO3)s1,0.7715437378969171
74942,Please modify the molecule O=C1C[C@H](c2cc(=O)[nH]c(NCCc3cnccn3)n2)CN1c1ccc(F)cc1 to increase its QED value.,O=C1C[C@H](c2cc(=O)[nH]c(NCCc3cnccn3)n2)CN1c1ccc(F)cc1,0.6615858650665578
74389,Please modify the molecule COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 to increase its QED value.,COc1ccc(C(=O)OCc2cc(=O)n3ccccc3n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1,0.4942185260342226
180796,Modify the molecule Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1ccc(N(C)C)c(Cl)c1 to have a lower QED value.,Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1ccc(N(C)C)c(Cl)c1,0.8772331549343035
238043,Please optimize the molecule O[C@H](Cc1ccc(F)c(F)c1)c1cccc(C(F)(F)F)c1 to have a lower QED value.,O[C@H](Cc1ccc(F)c(F)c1)c1cccc(C(F)(F)F)c1,0.8399787592458892
199450,Modify the molecule CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(C)cc(C)c2)cn3C2CC2)CC1 to have a lower QED value.,CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(C)cc(C)c2)cn3C2CC2)CC1,0.6115980501099055
141106,Modify the molecule Cc1cc(C(=O)N2CCN(Cc3ccncc3Cl)CC2)c(C)o1 to decrease its QED value.,Cc1cc(C(=O)N2CCN(Cc3ccncc3Cl)CC2)c(C)o1,0.8662733026230809
101621,Optimize the molecule CCOC(=O)c1c(C(=O)c2ccsc2)cnn1C to have a higher QED value.,CCOC(=O)c1c(C(=O)c2ccsc2)cnn1C,0.6246737652081916
176299,Modify the molecule O=C(CSC1=NC(=O)/C(=C\c2ccccc2)S1)Nc1ccccc1Br to have a lower QED value.,O=C(CSC1=NC(=O)/C(=C\c2ccccc2)S1)Nc1ccccc1Br,0.7048172371161338
191211,Optimize the molecule Cc1n[nH]c(C)c1CCC(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1 to have a higher QED value.,Cc1n[nH]c(C)c1CCC(=O)N[C@@H]1C[C@H](C)N(c2ccccc2)C1,0.8879931918147225
239629,Please modify the molecule O=[N+]([O-])c1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1 to increase its QED value.,O=[N+]([O-])c1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1,0.5385496691662801
5536,Please modify the molecule C[C@H]1CN(CC(=O)Nc2nccs2)C[C@@H](C)S1 to increase its QED value.,C[C@H]1CN(CC(=O)Nc2nccs2)C[C@@H](C)S1,0.9119105624235403
216103,Please optimize the molecule CC1=NN(c2ccccc2)C(=O)[C@]12C[C@H]2c1ccccc1 to have a higher QED value.,CC1=NN(c2ccccc2)C(=O)[C@]12C[C@H]2c1ccccc1,0.8247870926105474
13935,Modify the molecule CCn1c(SC)nnc1[C@H]1CCCN(Cc2ccccc2)C1 to have a lower QED value.,CCn1c(SC)nnc1[C@H]1CCCN(Cc2ccccc2)C1,0.791839940735919
101931,Please optimize the molecule Cc1c(C[NH2+]CC2(CC(C)C)CCCC2)cnn1C to have a lower QED value.,Cc1c(C[NH2+]CC2(CC(C)C)CCCC2)cnn1C,0.8409643619405576
28065,Please modify the molecule CCc1nn(C)cc1C[NH2+]C/C=C/c1ccccc1 to decrease its QED value.,CCc1nn(C)cc1C[NH2+]C/C=C/c1ccccc1,0.7852411962730057
97450,Modify the molecule COCCCCS(=O)(=O)Cc1cccc(Br)c1C to have a higher QED value.,COCCCCS(=O)(=O)Cc1cccc(Br)c1C,0.7193797839822592
72353,Modify the molecule Cc1nc([C@@H](NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c2ccccc2)n[nH]1 to have a lower QED value.,Cc1nc([C@@H](NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])c2ccccc2)n[nH]1,0.49312084555457303
67291,Please modify the molecule COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)c(OC)c1 to decrease its QED value.,COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)c(OC)c1,0.5387107067410477
39430,Optimize the molecule Cc1nc(-c2cccs2)sc1C(=O)N1CCN(c2ccc(-c3cccnc3)nn2)CC1 to have a higher QED value.,Cc1nc(-c2cccs2)sc1C(=O)N1CCN(c2ccc(-c3cccnc3)nn2)CC1,0.4698719892560074
213693,Please optimize the molecule CCOC(=O)CCn1c([C@H](C)Cl)nc2cccnc21 to have a lower QED value.,CCOC(=O)CCn1c([C@H](C)Cl)nc2cccnc21,0.6244583425618221
214608,Modify the molecule CC(C)c1cc(N[C@H](C)c2nc(-c3ccccn3)no2)n2nccc2n1 to have a higher QED value.,CC(C)c1cc(N[C@H](C)c2nc(-c3ccccn3)no2)n2nccc2n1,0.5892910807318321
176368,Modify the molecule O=c1c2cc(F)ccc2ncn1C[C@@H]1C[NH2+]CCO1 to have a higher QED value.,O=c1c2cc(F)ccc2ncn1C[C@@H]1C[NH2+]CCO1,0.7950820019218703
158724,Modify the molecule CCC[NH+]1CCN(C(=O)C[NH+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)CC1 to have a lower QED value.,CCC[NH+]1CCN(C(=O)C[NH+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)CC1,0.7021633257653854
13765,Modify the molecule CCCN[C@]1(C#N)CCC[C@H](Sc2ccccc2C)C1 to have a higher QED value.,CCCN[C@]1(C#N)CCC[C@H](Sc2ccccc2C)C1,0.8775667497383829
134963,Please modify the molecule Cc1cc2nc(CSc3nncn3-c3ccccc3)c(=O)[nH]c2cc1C to decrease its QED value.,Cc1cc2nc(CSc3nncn3-c3ccccc3)c(=O)[nH]c2cc1C,0.5623796352467073
98073,Modify the molecule C=CC[C@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1 to increase its QED value.,C=CC[C@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1,0.4797304877598211
211306,Optimize the molecule O=C(CN[C@H](C1CCCC1)C(F)(F)F)N1CCC[C@H](C(F)(F)F)C1 to have a higher QED value.,O=C(CN[C@H](C1CCCC1)C(F)(F)F)N1CCC[C@H](C(F)(F)F)C1,0.778642511136477
48742,Modify the molecule CCOc1ccc2c(c1)[C@@H]([NH2+]CCN1C(=O)CCC1=O)CCO2 to decrease its QED value.,CCOc1ccc2c(c1)[C@@H]([NH2+]CCN1C(=O)CCC1=O)CCO2,0.7804099518051112
28779,Please optimize the molecule CCC(C)(C)NC(=O)[C@@H](C)N1CCN(Cc2nccn2C(F)F)CC1 to have a higher QED value.,CCC(C)(C)NC(=O)[C@@H](C)N1CCN(Cc2nccn2C(F)F)CC1,0.8119025955013593
162616,Modify the molecule CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl to have a higher QED value.,CN(C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl,0.8045286723309976
117177,Optimize the molecule CC(=O)N1CCc2nc([C@H]3CCN(C(=O)c4cc(C(C)(C)C)n[nH]4)C3)ncc2C1 to have a higher QED value.,CC(=O)N1CCc2nc([C@H]3CCN(C(=O)c4cc(C(C)(C)C)n[nH]4)C3)ncc2C1,0.8380696031246492
65870,Optimize the molecule CC(C)[C@@H](NCC(=O)NC1CC1)c1ccccc1 to have a higher QED value.,CC(C)[C@@H](NCC(=O)NC1CC1)c1ccccc1,0.8080502531427217
239016,Please modify the molecule C[C@H]1[C@@H](C)SCCN1C(=O)c1cn(Cc2cccnc2)nn1 to increase its QED value.,C[C@H]1[C@@H](C)SCCN1C(=O)c1cn(Cc2cccnc2)nn1,0.8617605713093528
179243,Optimize the molecule C[C@@H]1C[C@@H](C)CN(c2nnc(SCc3ccccn3)n2Cc2ccco2)C1 to have a higher QED value.,C[C@@H]1C[C@@H](C)CN(c2nnc(SCc3ccccn3)n2Cc2ccco2)C1,0.5976811436855078
27342,Please optimize the molecule Cc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1ccc([C@H]2C[C@@H]2C)o1 to have a lower QED value.,Cc1ccc(S(N)(=O)=O)cc1C(=O)N(C)Cc1ccc([C@H]2C[C@@H]2C)o1,0.8845721358787174
30637,Please modify the molecule O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1F to increase its QED value.,O=C(NN=C(Cc1ccccc1)Cc1ccccc1)c1ccccc1F,0.5216594517461546
194838,Modify the molecule CC(C)[C@@H](CNC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1)C(=O)[O-] to decrease its QED value.,CC(C)[C@@H](CNC(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[NH2+]1)C(=O)[O-],0.7108250141360659
134314,Optimize the molecule CSc1ccccc1C(=O)N1C[C@@H]([NH3+])Cc2ccccc21 to have a lower QED value.,CSc1ccccc1C(=O)N1C[C@@H]([NH3+])Cc2ccccc21,0.8644781606502697
157698,Optimize the molecule O=C(NC[C@@H]1CCC[NH+]2CCCC[C@H]12)C(=O)Nc1ccc(C(F)(F)F)nc1 to have a higher QED value.,O=C(NC[C@@H]1CCC[NH+]2CCCC[C@H]12)C(=O)Nc1ccc(C(F)(F)F)nc1,0.6799650749565799
149911,Modify the molecule Cc1sc(C(=O)[O-])cc1Br to have a lower QED value.,Cc1sc(C(=O)[O-])cc1Br,0.7124469419792506
216714,Modify the molecule CC(=O)Nc1cccc(NC(=O)C(=O)c2cnn(-c3ccccc3)c2)c1 to have a higher QED value.,CC(=O)Nc1cccc(NC(=O)C(=O)c2cnn(-c3ccccc3)c2)c1,0.5474884283618686
74355,Modify the molecule COc1ccc([C@H](C#N)N2CCO[C@H](C)C2)c(OC)c1 to decrease its QED value.,COc1ccc([C@H](C#N)N2CCO[C@H](C)C2)c(OC)c1,0.8414682529615604
28159,Modify the molecule Cc1nc(C2(NC(=O)[C@@H](C)Oc3ccccc3)CCCCCC2)no1 to decrease its QED value.,Cc1nc(C2(NC(=O)[C@@H](C)Oc3ccccc3)CCCCCC2)no1,0.8407193464184034
238695,Optimize the molecule C/C=C(\C)C(=O)N1CCSC[C@@H]1CC(=O)OC to have a lower QED value.,C/C=C(\C)C(=O)N1CCSC[C@@H]1CC(=O)OC,0.5670672530967278
242222,Modify the molecule C[C@H]1C[NH2+]CC[C@@H]1NC(=O)CC(F)(F)F to increase its QED value.,C[C@H]1C[NH2+]CC[C@@H]1NC(=O)CC(F)(F)F,0.6838311914383262
164869,Modify the molecule CC(C)=CCC/C(C)=C/C[NH+]1CCc2nc[nH]c2[C@@H]1C(=O)[O-] to increase its QED value.,CC(C)=CCC/C(C)=C/C[NH+]1CCc2nc[nH]c2[C@@H]1C(=O)[O-],0.7441490703649651
144755,Modify the molecule C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O to decrease its QED value.,C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)C1=O,0.5540097612488323
223378,Please modify the molecule C[C@H](C(=O)N1CCOCC1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2 to decrease its QED value.,C[C@H](C(=O)N1CCOCC1)N1CC[C@@]2(CCC1=O)CC(=O)c1ccccc1O2,0.7725696202672607
184105,Modify the molecule Cc1ccc(CNC(=O)Nc2ccc(N3CCNC(=O)C3)[nH+]c2)cc1 to have a higher QED value.,Cc1ccc(CNC(=O)Nc2ccc(N3CCNC(=O)C3)[nH+]c2)cc1,0.7778349642183715
69940,Please optimize the molecule O=S(=O)(CC1CCC1)N1CCN(S(=O)(=O)CC2CCC2)CC1 to have a lower QED value.,O=S(=O)(CC1CCC1)N1CCN(S(=O)(=O)CC2CCC2)CC1,0.7121079014406468
160116,Optimize the molecule O=C(Nc1cccc(-c2n[nH]c3c2CCC3)c1)c1ccc2ccccc2n1 to have a lower QED value.,O=C(Nc1cccc(-c2n[nH]c3c2CCC3)c1)c1ccc2ccccc2n1,0.5739470618969365
45625,Optimize the molecule C#CCN(CC#C)CCCS(=O)(=O)CC to have a lower QED value.,C#CCN(CC#C)CCCS(=O)(=O)CC,0.5900963186159633
166832,Please optimize the molecule CC[NH+](CC)C[C@H]1CCN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1 to have a lower QED value.,CC[NH+](CC)C[C@H]1CCN(C(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1,0.7575781776406062
95440,Modify the molecule C[C@@H]1CN(C(=O)Cn2cc(SCc3cccc(C(F)(F)F)c3)c3ccccc32)C[C@@H](C)O1 to have a lower QED value.,C[C@@H]1CN(C(=O)Cn2cc(SCc3cccc(C(F)(F)F)c3)c3ccccc32)C[C@@H](C)O1,0.4639421896061516
133660,Please optimize the molecule C[C@H](O)[C@@H]1CCCC[NH+]1Cc1ccc(OC(F)F)c(Cl)c1 to have a higher QED value.,C[C@H](O)[C@@H]1CCCC[NH+]1Cc1ccc(OC(F)F)c(Cl)c1,0.8724065802134832
127292,Modify the molecule Cc1ccc([C@H](C)NC(=O)C2CCN(C(=O)c3cnoc3C)CC2)cc1F to increase its QED value.,Cc1ccc([C@H](C)NC(=O)C2CCN(C(=O)c3cnoc3C)CC2)cc1F,0.8932465644590252
49061,Optimize the molecule COc1cccc([C@H](CO)Nc2ccc(-n3ccc(C)n3)nn2)c1 to have a lower QED value.,COc1cccc([C@H](CO)Nc2ccc(-n3ccc(C)n3)nn2)c1,0.7219976468781149
169105,Please optimize the molecule Cc1cc(OC(C)(C)C)ccc1N to have a lower QED value.,Cc1cc(OC(C)(C)C)ccc1N,0.6726547130779817
2053,Modify the molecule CCOc1cc(CN2CC[NH+]3CCCC[C@@H]3C2)ccc1OC to increase its QED value.,CCOc1cc(CN2CC[NH+]3CCCC[C@@H]3C2)ccc1OC,0.8891960097402511
68580,Please modify the molecule CCc1ccccc1[N-]S(=O)(=O)CC to decrease its QED value.,CCc1ccccc1[N-]S(=O)(=O)CC,0.7698124362216566
157563,Modify the molecule CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c1 to decrease its QED value.,CCc1cccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c1,0.8730337010203054
53249,Please modify the molecule O=C(Nc1ccccc1N1CCOCC1)c1c[nH]c2ccccc2c1=O to increase its QED value.,O=C(Nc1ccccc1N1CCOCC1)c1c[nH]c2ccccc2c1=O,0.762232121936729
97870,Modify the molecule CCC(CC)[S@@](=O)[C@@H](C)CC(=O)OC to decrease its QED value.,CCC(CC)[S@@](=O)[C@@H](C)CC(=O)OC,0.6418388122507634
8999,Please modify the molecule COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1nccs1 to increase its QED value.,COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1nccs1,0.8544882308535531
146419,Optimize the molecule Cc1ccc(-c2nnc([C@H](C)Sc3nnc(N)s3)o2)cc1 to have a lower QED value.,Cc1ccc(-c2nnc([C@H](C)Sc3nnc(N)s3)o2)cc1,0.7373710202436234
243721,Modify the molecule C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)/N=c2/sccn2C)cc1 to have a higher QED value.,C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)/N=c2/sccn2C)cc1,0.8101177967321569
147547,Please optimize the molecule CC[C@H](C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccccc1 to have a lower QED value.,CC[C@H](C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccccc1,0.6259937894959365
85874,Modify the molecule Clc1ccc(N2CCN(c3nc(-c4ccncc4)nc4c3CCC4)CC2)nc1 to have a higher QED value.,Clc1ccc(N2CCN(c3nc(-c4ccncc4)nc4c3CCC4)CC2)nc1,0.680464648647736
223968,Please optimize the molecule O=c1[nH]c(Cn2ncc(Cl)c(Cl)c2=O)nc2c1oc1ccccc12 to have a lower QED value.,O=c1[nH]c(Cn2ncc(Cl)c(Cl)c2=O)nc2c1oc1ccccc12,0.5908679065085435
246178,Please modify the molecule Cn1c(C(=O)N2CCCCC2)cc2c(F)cccc21 to decrease its QED value.,Cn1c(C(=O)N2CCCCC2)cc2c(F)cccc21,0.7735719633936763
231851,Modify the molecule CC(C)C[C@H](CNC(=O)c1cc2c([nH]c1=O)CCCC2)N1CCOCC1 to have a lower QED value.,CC(C)C[C@H](CNC(=O)c1cc2c([nH]c1=O)CCCC2)N1CCOCC1,0.809225066271942
120998,Optimize the molecule O=C(NCc1cccc(Cl)c1)C1=NO[C@H](Cc2noc(-c3cccc(Cl)c3)n2)C1 to have a higher QED value.,O=C(NCc1cccc(Cl)c1)C1=NO[C@H](Cc2noc(-c3cccc(Cl)c3)n2)C1,0.6363303995268343
93168,Modify the molecule COc1ccc(NC(=O)N[C@H](C)Cc2ccco2)c(OC)c1 to have a lower QED value.,COc1ccc(NC(=O)N[C@H](C)Cc2ccco2)c(OC)c1,0.8600438548655474
215747,Optimize the molecule C[C@H]1C[C@@H](C)CCN(C(=O)C(=O)Nc2cccnc2Cl)C1 to have a lower QED value.,C[C@H]1C[C@@H](C)CCN(C(=O)C(=O)Nc2cccnc2Cl)C1,0.640396707345177
131769,Please optimize the molecule COc1ccc(/C=C2\SC(=O)N(CC(N)=O)C2=O)cc1 to have a lower QED value.,COc1ccc(/C=C2\SC(=O)N(CC(N)=O)C2=O)cc1,0.8426004037400442
294,Please optimize the molecule C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1COCCO1 to have a higher QED value.,C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H]1COCCO1,0.6752000116263485
123154,Please optimize the molecule CC(C)OC(=O)COc1ccc(F)cc1F to have a higher QED value.,CC(C)OC(=O)COc1ccc(F)cc1F,0.744315876579318
70124,Modify the molecule O=C(NC1CCCCC1)NC1C[C@@H]2CCC[C@H](C1)[NH2+]2 to increase its QED value.,O=C(NC1CCCCC1)NC1C[C@@H]2CCC[C@H](C1)[NH2+]2,0.6923665072660727
7005,Optimize the molecule N#CCCN(Cc1cc(Cl)ccc1N)c1ccccc1 to have a lower QED value.,N#CCCN(Cc1cc(Cl)ccc1N)c1ccccc1,0.8492547932885903
72990,Please optimize the molecule CC(=O)Nc1cc(N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1 to have a higher QED value.,CC(=O)Nc1cc(N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1,0.38746745453215564
159186,Modify the molecule COC(=O)c1ccc(C(=O)N[C@H]2CC[C@@H]3CCCC[C@@H]3C2)cc1 to increase its QED value.,COC(=O)c1ccc(C(=O)N[C@H]2CC[C@@H]3CCCC[C@@H]3C2)cc1,0.8677264506965814
218553,Optimize the molecule Cc1ccc(NC(=O)C(=O)Nc2ccc(C[NH+]3CCCC[C@@H]3C)cc2)cc1 to have a higher QED value.,Cc1ccc(NC(=O)C(=O)Nc2ccc(C[NH+]3CCCC[C@@H]3C)cc2)cc1,0.7283916489316704
55454,Optimize the molecule O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@H](c2nc3ccccc3s2)C1 to have a lower QED value.,O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@H](c2nc3ccccc3s2)C1,0.3459705594243214
134624,Optimize the molecule CCn1cc(NC(=O)NC[C@@H](C)[NH+]2CCCC2)cn1 to have a lower QED value.,CCn1cc(NC(=O)NC[C@@H](C)[NH+]2CCCC2)cn1,0.7071978633126497
147591,Please optimize the molecule Cc1cccc2cc([C@@H]3NC(=O)[C@H]4CCCCN43)c(Cl)nc12 to have a higher QED value.,Cc1cccc2cc([C@@H]3NC(=O)[C@H]4CCCCN43)c(Cl)nc12,0.8221078333551561
108096,Modify the molecule COc1ccc2oc(C[NH2+][C@H](CC(F)(F)F)c3ccc(F)cc3)cc2c1 to decrease its QED value.,COc1ccc2oc(C[NH2+][C@H](CC(F)(F)F)c3ccc(F)cc3)cc2c1,0.657742997570756
221419,Please modify the molecule CCOc1ccc(C(=O)/N=c2\sc3cccc(F)c3n2C)cc1 to increase its QED value.,CCOc1ccc(C(=O)/N=c2\sc3cccc(F)c3n2C)cc1,0.7373580838071102
37721,Optimize the molecule CC[NH+]1CCC(N(C)CC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)CC1 to have a higher QED value.,CC[NH+]1CCC(N(C)CC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)CC1,0.7924362479077122
198542,Modify the molecule CN(CCc1ccccn1)C(=O)c1ccccc1Br to have a higher QED value.,CN(CCc1ccccn1)C(=O)c1ccccc1Br,0.8671971616792296
31803,Optimize the molecule COc1ccc(Cl)cc1Cn1c(CS(C)(=O)=O)nc2ccccc21 to have a higher QED value.,COc1ccc(Cl)cc1Cn1c(CS(C)(=O)=O)nc2ccccc21,0.6965770779038636
125802,Modify the molecule CCCO[C@H]1CCC[NH+](CC2(CS)CCOCC2)C1 to have a higher QED value.,CCCO[C@H]1CCC[NH+](CC2(CS)CCOCC2)C1,0.7171273722715512
51917,Modify the molecule NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(C(F)(F)F)cn2)CC1 to increase its QED value.,NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(C(F)(F)F)cn2)CC1,0.8482097346639216
97095,Please optimize the molecule O=C(Cc1ccon1)N[C@H]1C[C@@H]1c1cccc(Cl)c1 to have a lower QED value.,O=C(Cc1ccon1)N[C@H]1C[C@@H]1c1cccc(Cl)c1,0.9335908538893777
184612,Modify the molecule Cc1cccc(NCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1 to have a higher QED value.,Cc1cccc(NCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1,0.9048665012334738
246791,Modify the molecule CCc1ccc(NC(=O)[C@H]2CC(=O)NC3=NC(SCc4ccc(F)cc4)=NC(=O)[C@H]32)cc1 to increase its QED value.,CCc1ccc(NC(=O)[C@H]2CC(=O)NC3=NC(SCc4ccc(F)cc4)=NC(=O)[C@H]32)cc1,0.7269931528263445
56277,Please optimize the molecule O=c1c(Cl)c(Cl)cnn1-c1cccc(Cl)c1 to have a lower QED value.,O=c1c(Cl)c(Cl)cnn1-c1cccc(Cl)c1,0.8009119306744096
208503,Optimize the molecule C=CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1OC to have a higher QED value.,C=CCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1OC,0.7989030362676149
200045,Please optimize the molecule CCC[NH+]1CCN(c2ccccc2CN2CCN(CC(F)F)CC2)CC1 to have a higher QED value.,CCC[NH+]1CCN(c2ccccc2CN2CCN(CC(F)F)CC2)CC1,0.7787295937746176
147766,Modify the molecule Cc1cc2ccccc2n1CC(=O)Nc1ccccc1C[NH+](C)C to decrease its QED value.,Cc1cc2ccccc2n1CC(=O)Nc1ccccc1C[NH+](C)C,0.7427432771299565
55224,Modify the molecule Cc1ccsc1CNC(=O)[C@@H]1CCC[NH2+]1 to have a higher QED value.,Cc1ccsc1CNC(=O)[C@@H]1CCC[NH2+]1,0.7682270373175534
84447,Please modify the molecule CC(=O)Nc1ccc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)c2ccco2)c1 to increase its QED value.,CC(=O)Nc1ccc(C)c(S(=O)(=O)N[C@@H](c2ccccc2)c2ccco2)c1,0.6794118502013016
197611,Modify the molecule CC(=O)Nc1c(C)cc(N[C@H](C)C(=O)NCCc2ccccc2C)cc1C to decrease its QED value.,CC(=O)Nc1c(C)cc(N[C@H](C)C(=O)NCCc2ccccc2C)cc1C,0.6982775111302114
73755,Modify the molecule COc1ccc([C@@H](N)c2ncc(Cl)cc2Cl)cc1OC to increase its QED value.,COc1ccc([C@@H](N)c2ncc(Cl)cc2Cl)cc1OC,0.939012963175849
38302,Modify the molecule C[C@H](c1ccccc1Cl)[NH+](CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1 to increase its QED value.,C[C@H](c1ccccc1Cl)[NH+](CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1,0.5774256127872458
239509,Please optimize the molecule COc1ccc(C)cc1[C@@](C)(O)C1(C)CC1 to have a higher QED value.,COc1ccc(C)cc1[C@@](C)(O)C1(C)CC1,0.8481239877348773
245895,Please modify the molecule Nc1ccc(N2CC[NH+]=C2c2ccc(Cl)cc2)cc1 to increase its QED value.,Nc1ccc(N2CC[NH+]=C2c2ccc(Cl)cc2)cc1,0.8089142573218333
35270,Optimize the molecule COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(F)c(Cl)c2)cc1OC to have a lower QED value.,COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(F)c(Cl)c2)cc1OC,0.7145858224532886
245290,Modify the molecule COc1ccc(-c2nc(CNC(=O)COc3ccccc3)n[nH]2)cc1 to increase its QED value.,COc1ccc(-c2nc(CNC(=O)COc3ccccc3)n[nH]2)cc1,0.6891073026861603
248557,Optimize the molecule COc1ccc(C[C@@H](O)c2cnn(C)c2)cn1 to have a higher QED value.,COc1ccc(C[C@@H](O)c2cnn(C)c2)cn1,0.8586770064786793
130286,Modify the molecule COc1ccc(Cl)c(NC(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 to have a lower QED value.,COc1ccc(Cl)c(NC(=O)N2CCN(C(=O)C3CCCC3)CC2)c1,0.8941519207415297
93991,Please modify the molecule Fc1ccccc1[C@@H]1C[NH2+]CC[C@@H]1c1cccc(Br)c1 to increase its QED value.,Fc1ccccc1[C@@H]1C[NH2+]CC[C@@H]1c1cccc(Br)c1,0.8660888802478726
17513,Please modify the molecule CC[C@@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccc(C(C)C)cc3)c(C)cc2NC1=O to decrease its QED value.,CC[C@@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)Nc3ccc(C(C)C)cc3)c(C)cc2NC1=O,0.6595334936737106
145150,Optimize the molecule O=C(Oc1ccc(Br)cc1)c1cc(-c2ccccc2)on1 to have a lower QED value.,O=C(Oc1ccc(Br)cc1)c1cc(-c2ccccc2)on1,0.5244096432400679
105205,Please optimize the molecule CN(C)C(C)(C)[C@H]([NH3+])[C@H]1CCOC2(CCC2)C1 to have a higher QED value.,CN(C)C(C)(C)[C@H]([NH3+])[C@H]1CCOC2(CCC2)C1,0.8085418498207665
144346,Please optimize the molecule CC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1 to have a higher QED value.,CC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1,0.5878641928378066
105447,Please optimize the molecule CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1ccc(Br)cc1F to have a lower QED value.,CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1ccc(Br)cc1F,0.8433972716931123
214967,Modify the molecule COC(=O)[C@@H](C)CN(C)C(=O)c1nccnc1N to increase its QED value.,COC(=O)[C@@H](C)CN(C)C(=O)c1nccnc1N,0.7536357134966734
173232,Modify the molecule CCc1ccc(C[NH+](C)C[C@@H]2CCOC2)o1 to decrease its QED value.,CCc1ccc(C[NH+](C)C[C@@H]2CCOC2)o1,0.8039949371761379
14101,Optimize the molecule O=C(NCc1cccnc1Oc1cccc(F)c1)c1cnn(-c2ccccc2)n1 to have a higher QED value.,O=C(NCc1cccnc1Oc1cccc(F)c1)c1cnn(-c2ccccc2)n1,0.5456226482015776
248292,Optimize the molecule C[C@@H]1[C@@H]([NH3+])CCN(C[C@@H]2CCCC[NH+]2C)[C@@H]1C to have a lower QED value.,C[C@@H]1[C@@H]([NH3+])CCN(C[C@@H]2CCCC[NH+]2C)[C@@H]1C,0.6649509291667891
16723,Modify the molecule C[C@H]1Cc2ccccc2N1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 to increase its QED value.,C[C@H]1Cc2ccccc2N1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,0.6280519564748022
225290,Please modify the molecule Cc1nonc1CSCC(=O)[O-] to increase its QED value.,Cc1nonc1CSCC(=O)[O-],0.6235069618067195
182829,Modify the molecule COc1sc(C[NH+]2CCC2(C)C)cc1Br to decrease its QED value.,COc1sc(C[NH+]2CCC2(C)C)cc1Br,0.9000548942319306
62400,Modify the molecule Cc1nc(C2CC[NH+](Cc3ccnn3C)CC2)nc2c1CCC(=O)N2CC1CCCCC1 to increase its QED value.,Cc1nc(C2CC[NH+](Cc3ccnn3C)CC2)nc2c1CCC(=O)N2CC1CCCCC1,0.779701143871847
158920,Modify the molecule O=c1ccnc(-c2cc(F)cc(Br)c2)[nH]1 to increase its QED value.,O=c1ccnc(-c2cc(F)cc(Br)c2)[nH]1,0.8631570739690851
191265,Modify the molecule CC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1C to increase its QED value.,CC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1C,0.8460303558988516
90244,Please optimize the molecule C[C@H](NC(=O)NCc1cccs1)c1cccc(OC(F)F)c1 to have a lower QED value.,C[C@H](NC(=O)NCc1cccs1)c1cccc(OC(F)F)c1,0.8454256842022002
141312,Please optimize the molecule Cc1ccc(NC(=O)c2sc3ncn(Cc4ccncc4)c(=O)c3c2C)cc1 to have a lower QED value.,Cc1ccc(NC(=O)c2sc3ncn(Cc4ccncc4)c(=O)c3c2C)cc1,0.5754148149206924
53003,Modify the molecule COc1ccc2c(CNc3ccccc3C)cc(=O)oc2c1 to have a higher QED value.,COc1ccc2c(CNc3ccccc3C)cc(=O)oc2c1,0.745254425866318
126906,Optimize the molecule OC[C@]1([NH2+]C2CC2)CCC[C@H](SCC2CCCC2)C1 to have a higher QED value.,OC[C@]1([NH2+]C2CC2)CCC[C@H](SCC2CCCC2)C1,0.7851695513103681
150283,Modify the molecule CN(C)S(=O)(=O)c1ccc(C[S@](=O)CC(=O)NC2CCCCC2)o1 to decrease its QED value.,CN(C)S(=O)(=O)c1ccc(C[S@](=O)CC(=O)NC2CCCCC2)o1,0.7718853507703893
66853,Optimize the molecule O=C(C[C@@H](O)c1ccccc1)N[C@@H]1CCSc2c(F)cccc21 to have a higher QED value.,O=C(C[C@@H](O)c1ccccc1)N[C@@H]1CCSc2c(F)cccc21,0.899807645853758
41588,Optimize the molecule C[C@@H](Nc1nc(-c2ccncc2)nc2ccccc12)[C@H](O)c1ccc(Br)cc1 to have a higher QED value.,C[C@@H](Nc1nc(-c2ccncc2)nc2ccccc12)[C@H](O)c1ccc(Br)cc1,0.4624217720420066
23140,Modify the molecule CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)o1 to increase its QED value.,CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)o1,0.6958228888090541
188290,Please modify the molecule N#C[C@]1([C@@H](O)c2ccccc2Cl)CCc2ccccc21 to decrease its QED value.,N#C[C@]1([C@@H](O)c2ccccc2Cl)CCc2ccccc21,0.91136255247327
138028,Modify the molecule Cc1cc(NC(=O)CN2C(=O)CCOc3ccccc32)n(C)n1 to have a lower QED value.,Cc1cc(NC(=O)CN2C(=O)CCOc3ccccc32)n(C)n1,0.9308557189440232
86018,Please optimize the molecule Cc1cnc(S[C@H]2CC[C@@]([NH2+]C(C)C)(C(=O)[O-])C2)nc1 to have a higher QED value.,Cc1cnc(S[C@H]2CC[C@@]([NH2+]C(C)C)(C(=O)[O-])C2)nc1,0.7665005674795692
34698,Modify the molecule CCOc1cccc([C@@H]2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nnnn32)c1 to have a lower QED value.,CCOc1cccc([C@@H]2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nnnn32)c1,0.6037416543620545
115927,Optimize the molecule CCc1cc(=O)[nH]c(SCC(=O)OC)n1 to have a higher QED value.,CCc1cc(=O)[nH]c(SCC(=O)OC)n1,0.4638605515154413
227412,Optimize the molecule Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2F)n1-c1ccccc1 to have a lower QED value.,Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2F)n1-c1ccccc1,0.43809224375100514
42057,Please optimize the molecule COc1cccc([C@H]2CCCN2C(=O)c2cccc(CCC(C)(C)O)c2)c1 to have a lower QED value.,COc1cccc([C@H]2CCCN2C(=O)c2cccc(CCC(C)(C)O)c2)c1,0.8244032450634791
38425,Please modify the molecule O=C(C[C@@]1(O)C(=O)N(C[NH+]2CCOCC2)c2ccccc21)c1ccc(Cl)s1 to increase its QED value.,O=C(C[C@@]1(O)C(=O)N(C[NH+]2CCOCC2)c2ccccc21)c1ccc(Cl)s1,0.7275632291709857
101014,Optimize the molecule C[C@H]([NH2+][C@@H]1COc2ccccc21)c1ccc(F)cn1 to have a higher QED value.,C[C@H]([NH2+][C@@H]1COc2ccccc21)c1ccc(F)cn1,0.9150401154519789
153296,Modify the molecule CC(C)Cc1nc(CS(=O)(=O)Cc2cccc(Cl)c2)no1 to decrease its QED value.,CC(C)Cc1nc(CS(=O)(=O)Cc2cccc(Cl)c2)no1,0.8144971547565235
184474,Modify the molecule CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(F)c(N3CCS(=O)(=O)CC3)c1)C2=O to have a lower QED value.,CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(F)c(N3CCS(=O)(=O)CC3)c1)C2=O,0.6500462270822943
180784,Optimize the molecule O=C(NCc1cc(F)ccc1F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 to have a lower QED value.,O=C(NCc1cc(F)ccc1F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1,0.6541556680875763
101418,Please modify the molecule CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(C)=O to increase its QED value.,CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(C)=O,0.8343526093729354
109290,Modify the molecule O=C([O-])c1cn2ccccc2n1 to increase its QED value.,O=C([O-])c1cn2ccccc2n1,0.5764406274177885
220371,Modify the molecule CCOP(=O)(Cc1ccccc1Cl)OCC to increase its QED value.,CCOP(=O)(Cc1ccccc1Cl)OCC,0.7240308261160243
12755,Optimize the molecule COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1O to have a higher QED value.,COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1O,0.6829787499557219
99418,Modify the molecule CC(=O)N1CC[C@H](C(=O)NNC(=S)NCCc2cccs2)C1 to increase its QED value.,CC(=O)N1CC[C@H](C(=O)NNC(=S)NCCc2cccs2)C1,0.5545216597263621
100942,Modify the molecule CCOC(=O)CCc1c[nH]c2ccc(C)cc12 to have a lower QED value.,CCOC(=O)CCc1c[nH]c2ccc(C)cc12,0.8218419480641268
240531,Modify the molecule COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)cc(Br)c1O to decrease its QED value.,COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)cc(Br)c1O,0.44897432405472976
188561,Please optimize the molecule Cn1c(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)c(Br)c2ccccc21 to have a lower QED value.,Cn1c(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)c(Br)c2ccccc21,0.6370663770679356
178800,Modify the molecule CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl to decrease its QED value.,CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl,0.8243343507430115
108489,Please optimize the molecule Cc1ccsc1[C@H](C)[NH2+]Cc1cccc(-c2nc[nH]n2)c1 to have a lower QED value.,Cc1ccsc1[C@H](C)[NH2+]Cc1cccc(-c2nc[nH]n2)c1,0.760734164298271
14581,Optimize the molecule CCCCc1ncc(C[NH+]2C[C@@H]3[C@@H](CC[C@]3(O)c3ccc(C)cn3)C2)cn1 to have a higher QED value.,CCCCc1ncc(C[NH+]2C[C@@H]3[C@@H](CC[C@]3(O)c3ccc(C)cn3)C2)cn1,0.8177356274099076
37659,Please modify the molecule Cc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCC(C)CC4)nc32)cc1 to increase its QED value.,Cc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)N4CCC(C)CC4)nc32)cc1,0.3701015334069907
60103,Modify the molecule C[C@@H](CNC(=O)N(C)Cc1ccncc1)N1CCc2ccccc21 to have a higher QED value.,C[C@@H](CNC(=O)N(C)Cc1ccncc1)N1CCc2ccccc21,0.9197441099694414
172064,Modify the molecule COc1ccccc1N[C@@H](C)C(=O)NCC(C)C to increase its QED value.,COc1ccccc1N[C@@H](C)C(=O)NCC(C)C,0.8139870517636539
52542,Please modify the molecule COc1ccc(COCCNC(=O)[C@]2(C)CCCO2)cc1 to increase its QED value.,COc1ccc(COCCNC(=O)[C@]2(C)CCCO2)cc1,0.7801304999107599
125824,Please modify the molecule Cc1cccc(C(=O)[O-])c1NC(=O)N[C@H]1CCCC1(C)C to decrease its QED value.,Cc1cccc(C(=O)[O-])c1NC(=O)N[C@H]1CCCC1(C)C,0.8932950685499506
220756,Modify the molecule O=C([O-])c1cn(-c2ccnc3ccc(Cl)cc23)cn1 to have a lower QED value.,O=C([O-])c1cn(-c2ccnc3ccc(Cl)cc23)cn1,0.7076002965755964
110207,Modify the molecule COc1cccc(C(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)c1OC to have a lower QED value.,COc1cccc(C(=O)N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)c1OC,0.6334890956075412
62971,Modify the molecule O=C(C[NH+]1CCCC[C@H]1C(=O)[O-])NC1CCCCC1 to have a lower QED value.,O=C(C[NH+]1CCCC[C@H]1C(=O)[O-])NC1CCCCC1,0.6600374335178263
112451,Modify the molecule CCn1nccc1[C@@H]([NH2+]C)[C@H]1C[NH+](C)CCN1C to have a higher QED value.,CCn1nccc1[C@@H]([NH2+]C)[C@H]1C[NH+](C)CCN1C,0.6495876827259964
158337,Please optimize the molecule C1CCC([NH2+]CC[C@H]2C[NH2+]CCO2)CC1 to have a higher QED value.,C1CCC([NH2+]CC[C@H]2C[NH2+]CCO2)CC1,0.6342748892772521
98336,Modify the molecule O=C(Nc1cccnc1)N1CCN(Cc2cccc(O)c2)CC1 to have a higher QED value.,O=C(Nc1cccnc1)N1CCN(Cc2cccc(O)c2)CC1,0.9108962722693107
138647,Please modify the molecule CCN1C(=O)[C@]2(SCCN2C(=O)c2ccccc2)c2cc(Cl)ccc21 to increase its QED value.,CCN1C(=O)[C@]2(SCCN2C(=O)c2ccccc2)c2cc(Cl)ccc21,0.805697052051346
74222,Please modify the molecule CC(C)(C(=O)NCCc1c[nH]c2cc(F)ccc12)S(=O)(=O)c1ccc(Br)cc1 to decrease its QED value.,CC(C)(C(=O)NCCc1c[nH]c2cc(F)ccc12)S(=O)(=O)c1ccc(Br)cc1,0.5758877380406371
140709,Modify the molecule COc1cccc(Cl)c1C[NH+]1CCC(C(=O)N(C)C(C)C)CC1 to have a lower QED value.,COc1cccc(Cl)c1C[NH+]1CCC(C(=O)N(C)C(C)C)CC1,0.8900891915259077
50399,Please modify the molecule CNC(=O)[C@@H](C)CN(C)C(=O)c1sc2cccc(F)c2c1C to decrease its QED value.,CNC(=O)[C@@H](C)CN(C)C(=O)c1sc2cccc(F)c2c1C,0.9408306189658913
149303,Please modify the molecule COc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccco3)C[C@H]21 to increase its QED value.,COc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccco3)C[C@H]21,0.6274249664074237
26586,Modify the molecule CC(C)(C)c1ccc(=O)n(C[C@H](O)COc2cccc([N+](=O)[O-])c2)n1 to decrease its QED value.,CC(C)(C)c1ccc(=O)n(C[C@H](O)COc2cccc([N+](=O)[O-])c2)n1,0.6314057729130566
60898,Modify the molecule CC[NH+]1CCC[C@@H]1CNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12 to have a higher QED value.,CC[NH+]1CCC[C@@H]1CNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12,0.6899497623564006
237983,Please optimize the molecule O=c1[nH]c(N2CCN(c3ncnc4ccsc34)CC2)nc2ccccc12 to have a higher QED value.,O=c1[nH]c(N2CCN(c3ncnc4ccsc34)CC2)nc2ccccc12,0.5878054287428892
145627,Please modify the molecule CC[C@H]1CCC[C@H](OCc2ccc(C(=O)OC)cn2)C1 to increase its QED value.,CC[C@H]1CCC[C@H](OCc2ccc(C(=O)OC)cn2)C1,0.7743370619532881
105471,Optimize the molecule CCSC[C@@H](C)N(C)C(=O)NC[C@H](C)N1CCOC[C@@H]1C to have a lower QED value.,CCSC[C@@H](C)N(C)C(=O)NC[C@H](C)N1CCOC[C@@H]1C,0.7785789899110878
150670,Modify the molecule Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccn2)cc1 to decrease its QED value.,Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2ccccn2)cc1,0.38365969875723455
207937,Modify the molecule Nc1c(Cl)cc(Cl)cc1C(F)(F)F to increase its QED value.,Nc1c(Cl)cc(Cl)cc1C(F)(F)F,0.6767030712156906
120602,Please modify the molecule CCCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2 to increase its QED value.,CCCC(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCO2,0.6652971590841614
225093,Optimize the molecule C[NH2+][C@H](c1ccc(OC)c(Br)c1)c1cscc1C to have a lower QED value.,C[NH2+][C@H](c1ccc(OC)c(Br)c1)c1cscc1C,0.9173666306576341
177432,Modify the molecule C[C@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)CCSc2ccccn2)C1 to have a lower QED value.,C[C@H]1C[C@@H](C)C[NH+](C[C@@H](C)NC(=O)CCSc2ccccn2)C1,0.7441598314699687
184821,Modify the molecule O=C(NNc1ccccc1[N+](=O)[O-])c1cccc2c1OCO2 to increase its QED value.,O=C(NNc1ccccc1[N+](=O)[O-])c1cccc2c1OCO2,0.6617549850317711
79760,Please modify the molecule Cc1ccc(-c2n[nH]cc2CN2CCN([C@H](C)C(F)(F)F)CC2)o1 to decrease its QED value.,Cc1ccc(-c2n[nH]cc2CN2CCN([C@H](C)C(F)(F)F)CC2)o1,0.9277878406337728
141173,Please optimize the molecule O=C(NC[C@@H](O)c1ccccc1F)Nc1nccs1 to have a higher QED value.,O=C(NC[C@@H](O)c1ccccc1F)Nc1nccs1,0.8034599698481529
25284,Please optimize the molecule C[C@H]1CCCC[NH+]1CC(=O)N(C)c1nc2ccccc2s1 to have a lower QED value.,C[C@H]1CCCC[NH+]1CC(=O)N(C)c1nc2ccccc2s1,0.937355058418307
222054,Please optimize the molecule COCCOC[C@@H]1CCN(C(=O)N[C@H](C)c2ccc(Cl)s2)C1 to have a lower QED value.,COCCOC[C@@H]1CCN(C(=O)N[C@H](C)c2ccc(Cl)s2)C1,0.7714581222227903
119051,Optimize the molecule Cc1c(C)c(C)c(S(=O)(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)c(C)c1C to have a higher QED value.,Cc1c(C)c(C)c(S(=O)(=O)N(Cc2ccc(C(N)=O)cc2)C2CC2)c(C)c1C,0.8030615213094162
3392,Modify the molecule CC[C@@H](Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1 to decrease its QED value.,CC[C@@H](Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1,0.8198573901234083
124321,Modify the molecule CCC[C@@H](C(=O)NNC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1 to have a lower QED value.,CCC[C@@H](C(=O)NNC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1,0.8093135359331898
120513,Modify the molecule CSCC[C@H](NC(N)=O)C(=O)Nc1cc(C(F)(F)F)ccc1C to decrease its QED value.,CSCC[C@H](NC(N)=O)C(=O)Nc1cc(C(F)(F)F)ccc1C,0.7382511010699137
223723,Please optimize the molecule CC[NH2+][C@@H](Cc1ccsc1)C1(C)CCCC1 to have a lower QED value.,CC[NH2+][C@@H](Cc1ccsc1)C1(C)CCCC1,0.8121814285843828
73137,Please modify the molecule CN1C(=O)[C@H]2[C@H](OC(=O)C[C@H]2[C@@H]2C=NN=C2c2cccc(O)c2)c2ccccc21 to decrease its QED value.,CN1C(=O)[C@H]2[C@H](OC(=O)C[C@H]2[C@@H]2C=NN=C2c2cccc(O)c2)c2ccccc21,0.7997003836119417
244407,Optimize the molecule O=C(NCCCSc1ccccc1)N[C@@H]1CCCC[C@H]1CO to have a higher QED value.,O=C(NCCCSc1ccccc1)N[C@@H]1CCCC[C@H]1CO,0.5340361450126156
31208,Optimize the molecule CC[C@@H](C)C(=O)N(C)[C@@H]1CC[NH+](CC)C[C@@H]1C to have a lower QED value.,CC[C@@H](C)C(=O)N(C)[C@@H]1CC[NH+](CC)C[C@@H]1C,0.7737157720800282
197527,Modify the molecule COc1ccc(NC(=O)COc2cc(C)nc(N3CCCCCC3)n2)cc1Cl to increase its QED value.,COc1ccc(NC(=O)COc2cc(C)nc(N3CCCCCC3)n2)cc1Cl,0.7876522447082525
150867,Please optimize the molecule c1ccc(-c2ccc(C[NH+]3CCC[C@@H](N4CCCC4)C3)cc2)cc1 to have a higher QED value.,c1ccc(-c2ccc(C[NH+]3CCC[C@@H](N4CCCC4)C3)cc2)cc1,0.9095168817980441
84758,Modify the molecule CCn1c(N/N=C/c2ccc(N(C)C)cc2)nc2ccccc21 to have a lower QED value.,CCn1c(N/N=C/c2ccc(N(C)C)cc2)nc2ccccc21,0.5787936201204681
104042,Modify the molecule Cc1ccccc1[C@@H]1SCC(=O)N1CCN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 to increase its QED value.,Cc1ccccc1[C@@H]1SCC(=O)N1CCN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,0.7344861204223638
141270,Please optimize the molecule COc1cc(C(=O)N(C)Cc2nc3ccccc3s2)cc(OC)c1Br to have a higher QED value.,COc1cc(C(=O)N(C)Cc2nc3ccccc3s2)cc(OC)c1Br,0.6149583822694814
92208,Modify the molecule C=CCN(CC(=O)[O-])C(=O)C1C[NH2+]C1 to have a higher QED value.,C=CCN(CC(=O)[O-])C(=O)C1C[NH2+]C1,0.47655349147328974
245252,Please modify the molecule COc1ccc(C2(CNC(=O)c3ccc(Br)o3)CCOCC2)cc1 to increase its QED value.,COc1ccc(C2(CNC(=O)c3ccc(Br)o3)CCOCC2)cc1,0.8431834057683758
241177,Please optimize the molecule O=C(C[NH2+]CC1CCCC1)N1CCCCCC1 to have a higher QED value.,O=C(C[NH2+]CC1CCCC1)N1CCCCCC1,0.7846700154031688
182886,Please optimize the molecule CCO[C@H](C)c1nc(C[NH+]2CCC(c3nc(C)cs3)CC2)cs1 to have a higher QED value.,CCO[C@H](C)c1nc(C[NH+]2CCC(c3nc(C)cs3)CC2)cs1,0.8686929894827069
166165,Modify the molecule Cc1ccc(F)cc1NC(=O)[C@@H]1CCC[NH+]1Cc1ccc(F)cc1 to decrease its QED value.,Cc1ccc(F)cc1NC(=O)[C@@H]1CCC[NH+]1Cc1ccc(F)cc1,0.8865385393033118
54391,Please modify the molecule COc1ccccc1OCC[C@H](CO)c1ccccc1F to decrease its QED value.,COc1ccccc1OCC[C@H](CO)c1ccccc1F,0.8493171860108001
191575,Modify the molecule CC1CCN(C(=O)N2CCN(C[C@@H](C)C[NH3+])CC2)CC1 to have a higher QED value.,CC1CCN(C(=O)N2CCN(C[C@@H](C)C[NH3+])CC2)CC1,0.8115974288081508
216642,Please modify the molecule COc1ccccc1/C=C/C(=O)NNC(=S)Nc1ccc(F)cc1F to decrease its QED value.,COc1ccccc1/C=C/C(=O)NNC(=S)Nc1ccc(F)cc1F,0.44285724694025785
192408,Modify the molecule O=C(Cc1cccc2ccccc12)N1CC(c2nc(-c3ncccn3)no2)C1 to decrease its QED value.,O=C(Cc1cccc2ccccc12)N1CC(c2nc(-c3ncccn3)no2)C1,0.5483571215598655
44158,Modify the molecule O=C([C@H]1CCCS1)N1CCCc2cc(F)cc(F)c21 to decrease its QED value.,O=C([C@H]1CCCS1)N1CCCc2cc(F)cc(F)c21,0.7889207247399878
138503,Modify the molecule Cn1cnnc1CSCc1noc(-c2ccccc2Cl)n1 to decrease its QED value.,Cn1cnnc1CSCc1noc(-c2ccccc2Cl)n1,0.7192852988576742
61998,Modify the molecule Cc1ccc(NC(=O)[C@H]2CC(=O)N(C3CCOCC3)C2)cc1 to increase its QED value.,Cc1ccc(NC(=O)[C@H]2CC(=O)N(C3CCOCC3)C2)cc1,0.9283351802127842
27782,Please modify the molecule Cc1cc(OCc2ccc(Cl)nc2)cc(C)c1Cl to decrease its QED value.,Cc1cc(OCc2ccc(Cl)nc2)cc(C)c1Cl,0.7683494936155717
9967,Please modify the molecule CCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)c2)cc1 to decrease its QED value.,CCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)c2)cc1,0.649767607332566
138999,Modify the molecule Cc1cc(I)ccc1NC(=S)NC(=O)c1cccnc1 to have a lower QED value.,Cc1cc(I)ccc1NC(=S)NC(=O)c1cccnc1,0.6042609658093663
151860,Optimize the molecule O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cn3cccn3)cc2)s1 to have a higher QED value.,O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(Cn3cccn3)cc2)s1,0.49287488910067406
145407,Modify the molecule CC1(C)CCC[NH+]([C@H](C[NH3+])CC(=O)N2CCCCC2)CC1 to have a higher QED value.,CC1(C)CCC[NH+]([C@H](C[NH3+])CC(=O)N2CCCCC2)CC1,0.759378304322207
10788,Modify the molecule CCS(=O)(=O)CCN(C)C(=O)Cc1csc(-c2ccc(C)o2)n1 to increase its QED value.,CCS(=O)(=O)CCN(C)C(=O)Cc1csc(-c2ccc(C)o2)n1,0.759210052469654
149566,Modify the molecule N#C/C(=C\[C@H]1C(=O)N2C=CC=CC2=N[C@@H]1N1CCOCC1)C1[NH+]=c2ccccc2=[NH+]1 to have a higher QED value.,N#C/C(=C\[C@H]1C(=O)N2C=CC=CC2=N[C@@H]1N1CCOCC1)C1[NH+]=c2ccccc2=[NH+]1,0.5125116062041307
214769,Modify the molecule CC[NH2+]CCOc1ccc(Cl)cc1 to increase its QED value.,CC[NH2+]CCOc1ccc(Cl)cc1,0.7129750218045519
132161,Please modify the molecule Cc1ccc2c(c1)=C(CCNC(=S)Nc1ccccc1Cl)[C@H](C)[NH+]=2 to decrease its QED value.,Cc1ccc2c(c1)=C(CCNC(=S)Nc1ccccc1Cl)[C@H](C)[NH+]=2,0.7207917434755289
8878,Please modify the molecule C[C@H](C(=O)NC[C@H]1CCCO1)n1cc(Br)cn1 to increase its QED value.,C[C@H](C(=O)NC[C@H]1CCCO1)n1cc(Br)cn1,0.9168422193912918
189897,Optimize the molecule Cn1c(CS(=O)(=O)CCc2cccs2)nnc1C1CC1 to have a higher QED value.,Cn1c(CS(=O)(=O)CCc2cccs2)nnc1C1CC1,0.8172343782472874
34449,Please modify the molecule CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C1=S to decrease its QED value.,CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)N(Cc2ccccc2)C1=S,0.77637845620776
81586,Please optimize the molecule COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1 to have a lower QED value.,COc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1,0.6034646212378417
18200,Modify the molecule O=C(COC(=O)c1cccc(Br)c1)c1ccc2c(c1)OCCCO2 to decrease its QED value.,O=C(COC(=O)c1cccc(Br)c1)c1ccc2c(c1)OCCCO2,0.5883411733134968
210893,Modify the molecule C=CCOc1ccc(OC(=O)c2ncccc2C(F)(F)F)cc1 to have a lower QED value.,C=CCOc1ccc(OC(=O)c2ncccc2C(F)(F)F)cc1,0.4758081192525255
92760,Modify the molecule C[NH+]1CCC[C@@H](Cc2cccc(Br)n2)CC1 to increase its QED value.,C[NH+]1CCC[C@@H](Cc2cccc(Br)n2)CC1,0.8182310864710786
26113,Modify the molecule NC(=O)c1ccsc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1 to have a higher QED value.,NC(=O)c1ccsc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1,0.7996727382827509
84325,Modify the molecule Cc1cc(C)n(-c2ccc(NC(=O)N[C@@H]3C[C@H]3C)cn2)n1 to decrease its QED value.,Cc1cc(C)n(-c2ccc(NC(=O)N[C@@H]3C[C@H]3C)cn2)n1,0.9093432620342581
61464,Please modify the molecule COc1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1Cl to increase its QED value.,COc1ccc(NC(=S)NC(=O)c2ccc(C)cc2C)cc1Cl,0.8200922905497341
107191,Please optimize the molecule C/C(=C\c1ccc2ncccc2c1)C[NH3+] to have a higher QED value.,C/C(=C\c1ccc2ncccc2c1)C[NH3+],0.7878495028373594
35163,Please modify the molecule Cc1noc(C)c1CCCNC(=O)Cc1c(F)cccc1Cl to increase its QED value.,Cc1noc(C)c1CCCNC(=O)Cc1c(F)cccc1Cl,0.8287649788306596
88866,Modify the molecule CC[C@H](C)N(CCOC)c1nc(Cl)ncc1F to increase its QED value.,CC[C@H](C)N(CCOC)c1nc(Cl)ncc1F,0.7378529256852204
35884,Modify the molecule C[NH+](C)[C@@H]1CCCN(Cc2cc(C(N)=O)cs2)C1 to decrease its QED value.,C[NH+](C)[C@@H]1CCCN(Cc2cc(C(N)=O)cs2)C1,0.8047045754170912
84208,Modify the molecule C[C@@H](OC(=O)c1cnn2cc(Br)cnc12)c1cccnc1 to increase its QED value.,C[C@@H](OC(=O)c1cnn2cc(Br)cnc12)c1cccnc1,0.6817207049318353
69551,Optimize the molecule Oc1ccc(-c2n[nH]cc2Oc2ccccc2)c(O)c1O to have a lower QED value.,Oc1ccc(-c2n[nH]cc2Oc2ccccc2)c(O)c1O,0.5541131817630056
131919,Modify the molecule C[C@H](c1nc2ccccc2s1)N1CC[NH+](Cn2ncn(C)c2=S)CC1 to have a lower QED value.,C[C@H](c1nc2ccccc2s1)N1CC[NH+](Cn2ncn(C)c2=S)CC1,0.7017915802535161
19569,Modify the molecule NC(=O)c1ccccc1NC(=O)C[NH+](CCO)C1CC1 to have a lower QED value.,NC(=O)c1ccccc1NC(=O)C[NH+](CCO)C1CC1,0.5022861568018552
54579,Please optimize the molecule C[C@H]1CCC[C@H](CCNC(=O)C(=O)Nc2cccn(C)c2=O)C1 to have a higher QED value.,C[C@H]1CCC[C@H](CCNC(=O)C(=O)Nc2cccn(C)c2=O)C1,0.8282943124689297
201358,Modify the molecule Cc1ccc(CCNC(=O)c2cccc(Cl)c2)cn1 to have a higher QED value.,Cc1ccc(CCNC(=O)c2cccc(Cl)c2)cn1,0.9311632744594787
48196,Optimize the molecule Cc1cc(C(F)(F)F)n2nc([C@H]3CCC[NH+]3Cc3cn[nH]c3C(C)(C)C)cc2n1 to have a higher QED value.,Cc1cc(C(F)(F)F)n2nc([C@H]3CCC[NH+]3Cc3cn[nH]c3C(C)(C)C)cc2n1,0.7017333032412189
115705,Modify the molecule COc1ccc(OC)c(CN2CC[NH+]([C@@H](C)c3ccccc3)CC2)c1 to increase its QED value.,COc1ccc(OC)c(CN2CC[NH+]([C@@H](C)c3ccccc3)CC2)c1,0.8720793660394008
8388,Please optimize the molecule Cc1csc(/C(C#N)=C\c2cc(Br)cs2)n1 to have a higher QED value.,Cc1csc(/C(C#N)=C\c2cc(Br)cs2)n1,0.7736196539439802
202993,Optimize the molecule O=C(NCc1ccc(-c2ccn[nH]2)cc1)N1CCC[C@H]1C1CCCCC1 to have a higher QED value.,O=C(NCc1ccc(-c2ccn[nH]2)cc1)N1CCC[C@H]1C1CCCCC1,0.8601391756666388
11024,Please optimize the molecule Cn1c(CNC(=O)c2ccccc2C(=O)c2ccc(F)cc2)nc2ccccc21 to have a higher QED value.,Cn1c(CNC(=O)c2ccccc2C(=O)c2ccc(F)cc2)nc2ccccc21,0.528878434087606
244726,Optimize the molecule C[C@H]1OCC[C@@H]1C(=O)NNC(=O)c1cccc(C#N)c1 to have a higher QED value.,C[C@H]1OCC[C@@H]1C(=O)NNC(=O)c1cccc(C#N)c1,0.777579317921029
24880,Optimize the molecule Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)cc4F)c(=O)c23)s1 to have a lower QED value.,Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)cc4F)c(=O)c23)s1,0.5349474659503596
57313,Please optimize the molecule CC(C)n1ncc2cc(NC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)cnc21 to have a lower QED value.,CC(C)n1ncc2cc(NC(=O)N3CCN(C(=O)[C@@H]4CCCO4)CC3)cnc21,0.869303651766866
220613,Please modify the molecule C[C@](O)(CNC(=O)CCc1ccsc1)c1cccs1 to decrease its QED value.,C[C@](O)(CNC(=O)CCc1ccsc1)c1cccs1,0.8606955082115263
111036,Please modify the molecule Cc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c1C to decrease its QED value.,Cc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c1C,0.44914093286655865
119250,Modify the molecule O=[S@](C[C@H]1CCCC[NH2+]1)c1ccccn1 to have a higher QED value.,O=[S@](C[C@H]1CCCC[NH2+]1)c1ccccn1,0.8042964153807493
128580,Optimize the molecule O=C(CCCCCN1C(=O)N=C2C=CC=C[C@H]2C1=O)NC1=CC2=CC=N[C@H]2C=C1 to have a higher QED value.,O=C(CCCCCN1C(=O)N=C2C=CC=C[C@H]2C1=O)NC1=CC2=CC=N[C@H]2C=C1,0.677643386940089
72662,Please optimize the molecule C[C@H]([NH3+])Cc1ccc(OCCc2ccncc2)cn1 to have a lower QED value.,C[C@H]([NH3+])Cc1ccc(OCCc2ccncc2)cn1,0.8484316399151082
193268,Optimize the molecule C[S@@](=O)c1ccc(C[NH+]2CCCCC[C@@H]2C[C@H](O)c2ccccc2)cc1 to have a higher QED value.,C[S@@](=O)c1ccc(C[NH+]2CCCCC[C@@H]2C[C@H](O)c2ccccc2)cc1,0.818702378752406
13740,Modify the molecule Brc1cnc(C2CCCCC2)s1 to have a higher QED value.,Brc1cnc(C2CCCCC2)s1,0.7305632053256059
138372,Modify the molecule C[C@H](CCOc1ccccc1)C(=O)N1CCCN(CC(F)(F)F)CC1 to increase its QED value.,C[C@H](CCOc1ccccc1)C(=O)N1CCCN(CC(F)(F)F)CC1,0.7829968456891961
128632,Please optimize the molecule CCNC(=O)[C@H]1[C@@H](c2cccc(NC(=O)c3ccc(F)cc3)c2)OC(=O)N1Cc1cccc(Cl)c1 to have a higher QED value.,CCNC(=O)[C@H]1[C@@H](c2cccc(NC(=O)c3ccc(F)cc3)c2)OC(=O)N1Cc1cccc(Cl)c1,0.4862714389801675
87491,Please optimize the molecule Cc1ccccc1-c1cnc(NC(=O)CSCC(F)(F)F)s1 to have a lower QED value.,Cc1ccccc1-c1cnc(NC(=O)CSCC(F)(F)F)s1,0.8749441156150441
178243,Modify the molecule Cc1[nH]c2ccccc2c1C1=CCN(C(=O)Nc2cccc([N+](=O)[O-])c2C)CC1 to decrease its QED value.,Cc1[nH]c2ccccc2c1C1=CCN(C(=O)Nc2cccc([N+](=O)[O-])c2C)CC1,0.4861184063875236
51546,Modify the molecule CSc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1 to have a higher QED value.,CSc1ccc(CN2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)cc1,0.5967103354783501
146785,Please modify the molecule CC(C)N[C@]1(C#N)CCC[C@@H](O[C@@H]2CC[C@@H](C)[C@@H](C)C2)C1 to decrease its QED value.,CC(C)N[C@]1(C#N)CCC[C@@H](O[C@@H]2CC[C@@H](C)[C@@H](C)C2)C1,0.8505350518623561
208364,Modify the molecule Cc1cc(C(=O)CCC(=O)N2CCN(c3cnccn3)CC2)c(C)s1 to increase its QED value.,Cc1cc(C(=O)CCC(=O)N2CCN(c3cnccn3)CC2)c(C)s1,0.7683467512418888
99433,Modify the molecule CS[C@@H]1CCC[C@H](NC(=O)NCCc2cccc(C(=O)N(C)C)c2)C1 to have a higher QED value.,CS[C@@H]1CCC[C@H](NC(=O)NCCc2cccc(C(=O)N(C)C)c2)C1,0.8168737351320968
210210,Modify the molecule C=CCn1c(CC)nnc1SCC(=O)Nc1ccc(Cl)cn1 to have a lower QED value.,C=CCn1c(CC)nnc1SCC(=O)Nc1ccc(Cl)cn1,0.6209592748587935
230106,Modify the molecule C[C@H]1CCCN(C(=O)NCC(N)=[NH2+])C1 to increase its QED value.,C[C@H]1CCCN(C(=O)NCC(N)=[NH2+])C1,0.37513353139748384
145200,Optimize the molecule COc1ccc2c(CC(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)coc2c1 to have a lower QED value.,COc1ccc2c(CC(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)coc2c1,0.44681052139247174
15093,Optimize the molecule O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S to have a lower QED value.,O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S,0.4459704169109425
12643,Please modify the molecule COc1cc(F)cc(CNC(=O)CCc2nc[nH]n2)c1 to decrease its QED value.,COc1cc(F)cc(CNC(=O)CCc2nc[nH]n2)c1,0.8317926713659656
114476,Please optimize the molecule Cc1ccc(F)c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1 to have a lower QED value.,Cc1ccc(F)c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1,0.9193189931069956
218204,Please optimize the molecule [O-]C1(c2cccc(Cl)c2)CCC1 to have a higher QED value.,[O-]C1(c2cccc(Cl)c2)CCC1,0.65078737067475
239428,Optimize the molecule CCOc1cccc(NCc2ccc(Cl)cc2Cl)c1 to have a lower QED value.,CCOc1cccc(NCc2ccc(Cl)cc2Cl)c1,0.8375759794173143
23152,Modify the molecule CCc1ccc(N2C[C@@H](C(=O)Nc3c(F)cc(F)cc3F)CC2=O)cc1 to have a lower QED value.,CCc1ccc(N2C[C@@H](C(=O)Nc3c(F)cc(F)cc3F)CC2=O)cc1,0.9024914698450754
192039,Optimize the molecule C[NH+](C)[C@H]1CC[C@@H](NC(=O)/C=C/c2ccc(Br)s2)C1 to have a higher QED value.,C[NH+](C)[C@H]1CC[C@@H](NC(=O)/C=C/c2ccc(Br)s2)C1,0.8013976890797683
37280,Please optimize the molecule N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 to have a lower QED value.,N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1,0.4476729324103192
149741,Optimize the molecule COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)nc3ccccc23)C[NH+]1Cc1cccc(C(F)(F)F)c1 to have a higher QED value.,COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)nc3ccccc23)C[NH+]1Cc1cccc(C(F)(F)F)c1,0.5605293495661636
67527,Modify the molecule COc1cccc2cc(C(=O)N3CCC[C@H]3C[NH+]3CCCCC3)oc12 to have a higher QED value.,COc1cccc2cc(C(=O)N3CCC[C@H]3C[NH+]3CCCCC3)oc12,0.924949221684561
187776,Modify the molecule O=C(NCc1ccc(-n2cccn2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 to increase its QED value.,O=C(NCc1ccc(-n2cccn2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2,0.7201517259625789
94372,Modify the molecule Cc1cccc(C(=O)NCc2cc(-c3ccccc3F)on2)c1 to have a lower QED value.,Cc1cccc(C(=O)NCc2cc(-c3ccccc3F)on2)c1,0.798799774654281
143628,Modify the molecule C[C@H](CS(C)(=O)=O)C(=O)N[C@@H](C)c1ccc2c(c1)CCC2 to increase its QED value.,C[C@H](CS(C)(=O)=O)C(=O)N[C@@H](C)c1ccc2c(c1)CCC2,0.905006257906787
88305,Please modify the molecule CC[C@H]1CC[C@](C[NH3+])([C@H](O)c2cc(C)sc2C)C1 to increase its QED value.,CC[C@H]1CC[C@](C[NH3+])([C@H](O)c2cc(C)sc2C)C1,0.8664646416936866
235688,Please modify the molecule COCCNC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1 to decrease its QED value.,COCCNC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1,0.6058211182371611
22243,Please optimize the molecule Cc1cc(NC(=O)CSCC(=O)O[C@H]2C[C@@H](C)CC(C)(C)C2)no1 to have a higher QED value.,Cc1cc(NC(=O)CSCC(=O)O[C@H]2C[C@@H](C)CC(C)(C)C2)no1,0.7885086538574395
140338,Please optimize the molecule Cc1cc(C(F)(F)F)c2c(=O)[nH]c(C3CCN(C(=O)[C@H](C)Cn4cc(Cl)cn4)CC3)cc2n1 to have a higher QED value.,Cc1cc(C(F)(F)F)c2c(=O)[nH]c(C3CCN(C(=O)[C@H](C)Cn4cc(Cl)cn4)CC3)cc2n1,0.6066683315508214
167879,Please optimize the molecule C[C@H]1CC(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)C[C@H](C)O1 to have a higher QED value.,C[C@H]1CC(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)C[C@H](C)O1,0.865335836992003
111668,Please modify the molecule CCc1ccc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cc1[N+](=O)[O-] to increase its QED value.,CCc1ccc(C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)cc1[N+](=O)[O-],0.6280275337557065
2737,Please optimize the molecule Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)c(C)s1 to have a higher QED value.,Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CC[NH+](C)CC2)c(C)s1,0.6920287906241385
171050,Optimize the molecule CCc1ccc(OC(=O)CCn2cc([N+](=O)[O-])nc2C)cc1 to have a lower QED value.,CCc1ccc(OC(=O)CCn2cc([N+](=O)[O-])nc2C)cc1,0.3541615151307854
87184,Please optimize the molecule CCN(CC)c1ccc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1 to have a lower QED value.,CCN(CC)c1ccc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc1,0.7353289209175582
92820,Modify the molecule CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccccc3)s2)CC1 to decrease its QED value.,CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccccc3)s2)CC1,0.534252868217439
139388,Optimize the molecule C[C@H]1CC(C(=O)NCc2ccnc(OC3CCCCC3)c2)C[C@H](C)O1 to have a higher QED value.,C[C@H]1CC(C(=O)NCc2ccnc(OC3CCCCC3)c2)C[C@H](C)O1,0.8845849132923956
239311,Optimize the molecule COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2cn(C)nc2C)no1 to have a higher QED value.,COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2cn(C)nc2C)no1,0.6008640159949997
5810,Please optimize the molecule CCOCCN(C)S(=O)(=O)c1cc(Cl)ccc1C#N to have a higher QED value.,CCOCCN(C)S(=O)(=O)c1cc(Cl)ccc1C#N,0.752183030268614
139025,Please modify the molecule O=C(c1scnc1C1CC1)N1CCC[NH+](Cc2ccc(F)cc2)CC1 to decrease its QED value.,O=C(c1scnc1C1CC1)N1CCC[NH+](Cc2ccc(F)cc2)CC1,0.9066627102136802
97291,Modify the molecule CCc1nn(C)cc1C(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1 to decrease its QED value.,CCc1nn(C)cc1C(=O)[C@H](C#N)c1nc(-c2ccc(OC)cc2)cs1,0.6226828266787079
25017,Please modify the molecule CC[C@@H](C)Oc1c(Cl)cc(-c2ncc[nH]2)cc1OC to increase its QED value.,CC[C@@H](C)Oc1c(Cl)cc(-c2ncc[nH]2)cc1OC,0.9029594176139308
119172,Please optimize the molecule CCOc1ccccc1NC(=O)[C@H]1CCCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)C1 to have a lower QED value.,CCOc1ccccc1NC(=O)[C@H]1CCCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)C1,0.425894520289803
162868,Please modify the molecule CC(C)NC(=O)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1 to increase its QED value.,CC(C)NC(=O)c1ccc(Cn2c(SCc3cccc(F)c3)nc3cccnc32)cc1,0.413701118049297
26058,Modify the molecule C[C@H](NC(=O)[C@@H]1CC[NH2+][C@@H]1C)c1ccsc1 to decrease its QED value.,C[C@H](NC(=O)[C@@H]1CC[NH2+][C@@H]1C)c1ccsc1,0.8085179205495543
176200,Please optimize the molecule CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2OC(F)F)NC(=O)N1 to have a lower QED value.,CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2OC(F)F)NC(=O)N1,0.5949850207553495
16257,Modify the molecule CC[C@@H](C)CNC(=O)c1cccc(C(F)(F)F)c1NC to have a higher QED value.,CC[C@@H](C)CNC(=O)c1cccc(C(F)(F)F)c1NC,0.8700368289964189
159322,Modify the molecule CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 to increase its QED value.,CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1,0.7597468532858511
237692,Modify the molecule CC(C)c1csc(NC(=O)[C@@H]2Cc3ccccc3S2)n1 to have a lower QED value.,CC(C)c1csc(NC(=O)[C@@H]2Cc3ccccc3S2)n1,0.9341562812569296
49571,Please optimize the molecule CS(=O)(=O)c1ccc(CN2CCCC[C@H]2c2ccc(F)cc2)cc1 to have a lower QED value.,CS(=O)(=O)c1ccc(CN2CCCC[C@H]2c2ccc(F)cc2)cc1,0.8401230831285538
70566,Modify the molecule CS[C@H](C)CC(=O)N1CCOC[C@@H]1C1CC1 to increase its QED value.,CS[C@H](C)CC(=O)N1CCOC[C@@H]1C1CC1,0.75339444908374
86787,Please modify the molecule CC(C)(C)c1ccc(CS(=O)(=O)CCS(C)(=O)=O)cc1 to decrease its QED value.,CC(C)(C)c1ccc(CS(=O)(=O)CCS(C)(=O)=O)cc1,0.8318517600228749
201696,Please optimize the molecule Cc1cc(NC(=O)N[C@H]2CCCC[C@@H]2CO)ccc1F to have a higher QED value.,Cc1cc(NC(=O)N[C@H]2CCCC[C@@H]2CO)ccc1F,0.7969891956624222
116200,Optimize the molecule O=C(NCCc1cc2ccccc2o1)N[C@H](CO)c1ccc(Cl)cc1 to have a higher QED value.,O=C(NCCc1cc2ccccc2o1)N[C@H](CO)c1ccc(Cl)cc1,0.6291364773777857
150889,Please modify the molecule CCOc1ccccc1NC(=O)/C(=C/c1ccc(F)cc1)n1nnnc1C to increase its QED value.,CCOc1ccccc1NC(=O)/C(=C/c1ccc(F)cc1)n1nnnc1C,0.676982697490281
177420,Please modify the molecule COc1ccsc1CN(Cc1ccccc1)C(=O)/C=C/C(=O)[O-] to decrease its QED value.,COc1ccsc1CN(Cc1ccccc1)C(=O)/C=C/C(=O)[O-],0.7230627238715305
61100,Please optimize the molecule COc1ccc(CN(C)C(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1 to have a higher QED value.,COc1ccc(CN(C)C(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1,0.788424761700288
211966,Modify the molecule CCNC(=O)N1CCC[C@@H](c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C1 to decrease its QED value.,CCNC(=O)N1CCC[C@@H](c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C1,0.8220180750560471
171668,Modify the molecule Cc1cc(C[NH2+]Cc2c(C)nc3sccn23)cc(C)c1F to increase its QED value.,Cc1cc(C[NH2+]Cc2c(C)nc3sccn23)cc(C)c1F,0.789885071528658
74265,Optimize the molecule COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc([N+](=O)[O-])o1 to have a lower QED value.,COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1ccc([N+](=O)[O-])o1,0.29496758036365095
187816,Modify the molecule CN(CCc1cccs1)C(=O)c1cccc2ncccc12 to have a higher QED value.,CN(CCc1cccs1)C(=O)c1cccc2ncccc12,0.7366045385310851
53084,Modify the molecule Cc1ccc([C@H]2OCC[C@@H]2CCl)s1 to have a higher QED value.,Cc1ccc([C@H]2OCC[C@@H]2CCl)s1,0.6892316620265876
147810,Please optimize the molecule C[NH+]1CCN(c2ccc(C[NH2+]Cc3c(F)cccc3Cl)cn2)CC1 to have a lower QED value.,C[NH+]1CCN(c2ccc(C[NH2+]Cc3c(F)cccc3Cl)cn2)CC1,0.8224575741789186
241960,Modify the molecule O=C([O-])[C@@]1([NH2+]C2CC2)CCC[C@@H](n2cncn2)C1 to increase its QED value.,O=C([O-])[C@@]1([NH2+]C2CC2)CCC[C@@H](n2cncn2)C1,0.7122457735814405
242993,Please modify the molecule Cc1cc(C)n(CCN2CCN(C(=O)c3ccc4ccccc4n3)CC2)n1 to decrease its QED value.,Cc1cc(C)n(CCN2CCN(C(=O)c3ccc4ccccc4n3)CC2)n1,0.7147026450768914
20909,Optimize the molecule CS[C@@H](CO)[C@H](C)NC(=O)c1cn(C)nc1-c1ccccc1 to have a lower QED value.,CS[C@@H](CO)[C@H](C)NC(=O)c1cn(C)nc1-c1ccccc1,0.8536242298813302
205574,Please optimize the molecule O=C([O-])c1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1 to have a higher QED value.,O=C([O-])c1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1,0.8269992098583784
132472,Please optimize the molecule CC(C)CC(=O)Nc1cccc(-c2nc3cnccc3o2)c1 to have a lower QED value.,CC(C)CC(=O)Nc1cccc(-c2nc3cnccc3o2)c1,0.7928837196894564
214466,Please modify the molecule CCCCc1nnc(NC(=O)C(=O)NCc2cn3ccsc3n2)s1 to increase its QED value.,CCCCc1nnc(NC(=O)C(=O)NCc2cn3ccsc3n2)s1,0.6500890771321901
199439,Modify the molecule CCOCc1ccccc1NC(=O)c1cc2ccccc2c(Cl)n1 to have a higher QED value.,CCOCc1ccccc1NC(=O)c1cc2ccccc2c(Cl)n1,0.6861261857880617
129557,Modify the molecule CC(=O)N1c2ccccc2C[C@H]1C(=O)NCC1(O)CCC(C(C)(C)C)CC1 to have a lower QED value.,CC(=O)N1c2ccccc2C[C@H]1C(=O)NCC1(O)CCC(C(C)(C)C)CC1,0.856739008640392
203432,Modify the molecule C[S@@](=O)c1ccc(CNC(=O)c2csc(S(N)(=O)=O)c2)cc1 to have a higher QED value.,C[S@@](=O)c1ccc(CNC(=O)c2csc(S(N)(=O)=O)c2)cc1,0.8333167930400737
75356,Modify the molecule O=C(Cn1ccccc1=O)NCC1(Sc2ccccc2)CC1 to have a lower QED value.,O=C(Cn1ccccc1=O)NCC1(Sc2ccccc2)CC1,0.8898561939080727
73285,Please modify the molecule CCCc1cc(NC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)n(C)n1 to increase its QED value.,CCCc1cc(NC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)n(C)n1,0.696602648671966
89562,Optimize the molecule CCc1ccc(C[C@@H]([NH3+])CC(C)(C)C)nc1 to have a lower QED value.,CCc1ccc(C[C@@H]([NH3+])CC(C)(C)C)nc1,0.8319418877278482
228477,Please optimize the molecule CN(CC[C@H]1CCCC[NH+]1C)Cc1cnc2cnccn12 to have a lower QED value.,CN(CC[C@H]1CCCC[NH+]1C)Cc1cnc2cnccn12,0.8763023513421119
204768,Modify the molecule CC1(C)CCCN1C(=O)c1ccc(Cl)cc1Cl to have a lower QED value.,CC1(C)CCCN1C(=O)c1ccc(Cl)cc1Cl,0.7560344611203766
128513,Optimize the molecule COc1cc(-c2cccc(C(N)=O)c2)ccc1C(=O)[O-] to have a lower QED value.,COc1cc(-c2cccc(C(N)=O)c2)ccc1C(=O)[O-],0.8899010446855558
190614,Please modify the molecule COc1cc(C)cc(C(=O)Nc2ccccc2-c2nncn2C(C)C)c1O to increase its QED value.,COc1cc(C)cc(C(=O)Nc2ccccc2-c2nncn2C(C)C)c1O,0.7168067525849365
18077,Please modify the molecule CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(Cl)ccc2Cl)c1 to decrease its QED value.,CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2cc(Cl)ccc2Cl)c1,0.7509458372048419
50212,Please modify the molecule C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)[C@H]2CC(=O)N(C)C2)CC1 to increase its QED value.,C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)[C@H]2CC(=O)N(C)C2)CC1,0.7410600708835738
154535,Optimize the molecule COc1cc(C)ccc1N/C=C1\C(=O)N(c2ccccc2)N=C1C to have a higher QED value.,COc1cc(C)ccc1N/C=C1\C(=O)N(c2ccccc2)N=C1C,0.8732388211222185
34393,Please optimize the molecule Clc1ccc(Cl)c(-c2ocnc2C[NH2+]C2CC2)c1 to have a higher QED value.,Clc1ccc(Cl)c(-c2ocnc2C[NH2+]C2CC2)c1,0.9376832887660564
155138,Modify the molecule CCCSC[C@@H]([NH3+])[C@@H](C)CC to decrease its QED value.,CCCSC[C@@H]([NH3+])[C@@H](C)CC,0.6138942989802708
145557,Please optimize the molecule CCc1cnc(CCNC(=O)Cn2cc(C)c3ccccc32)s1 to have a higher QED value.,CCc1cnc(CCNC(=O)Cn2cc(C)c3ccccc32)s1,0.7547292657308095
117736,Please modify the molecule CCn1c([C@@H](C)[NH2+][C@@H](C)c2ccc(OC)c(F)c2)nc2ccccc21 to increase its QED value.,CCn1c([C@@H](C)[NH2+][C@@H](C)c2ccc(OC)c(F)c2)nc2ccccc21,0.743873356768682
93709,Please modify the molecule CCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1 to decrease its QED value.,CCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1,0.8462258960927246
220704,Please optimize the molecule C=CCOc1ccc(NC(=O)c2ccco2)cc1 to have a lower QED value.,C=CCOc1ccc(NC(=O)c2ccco2)cc1,0.8207884467889811
63117,Please optimize the molecule CC(=O)N1CCC[C@@H](c2cccc(-c3cccnc3)n2)C1 to have a higher QED value.,CC(=O)N1CCC[C@@H](c2cccc(-c3cccnc3)n2)C1,0.8500143204232533
3962,Please optimize the molecule Cc1cc(C)c(NC(=O)CSCCN2CCOCC2)c(C)c1 to have a lower QED value.,Cc1cc(C)c(NC(=O)CSCCN2CCOCC2)c(C)c1,0.8176277681176779
73650,Please optimize the molecule O=C([O-])[C@@H](c1ccc(NC(=O)N2CCCC2)cc1)[NH+]1CCCCCCC1 to have a higher QED value.,O=C([O-])[C@@H](c1ccc(NC(=O)N2CCCC2)cc1)[NH+]1CCCCCCC1,0.8404667199671112
168107,Modify the molecule CC[NH+](CC)[C@@H]1CCN(C(=O)c2cccc(SCC#N)c2)C1 to decrease its QED value.,CC[NH+](CC)[C@@H]1CCN(C(=O)c2cccc(SCC#N)c2)C1,0.8076338144207018
142129,Modify the molecule Cn1nc(C(=O)N[C@@H]2CCCc3ccc(F)cc32)ccc1=O to have a higher QED value.,Cn1nc(C(=O)N[C@@H]2CCCc3ccc(F)cc32)ccc1=O,0.9184714968202737
201886,Modify the molecule COc1ccccc1[C@@H](CNC(=O)N1CCC[C@H](CO)C1)[NH+]1CCCC1 to increase its QED value.,COc1ccccc1[C@@H](CNC(=O)N1CCC[C@H](CO)C1)[NH+]1CCCC1,0.7022713659868856
167380,Please modify the molecule Cc1csc([C@H]2Cc3ccsc3[C@@H]([C@@H]3CCOC3)[NH2+]2)n1 to increase its QED value.,Cc1csc([C@H]2Cc3ccsc3[C@@H]([C@@H]3CCOC3)[NH2+]2)n1,0.9254033056566902
82755,Please modify the molecule C[C@H]1CCC[C@@H](C)C1NC(=O)Nc1ccc(CNS(C)(=O)=O)cc1 to decrease its QED value.,C[C@H]1CCC[C@@H](C)C1NC(=O)Nc1ccc(CNS(C)(=O)=O)cc1,0.7604011881283408
84930,Please modify the molecule Cc1ccc(NC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1S(=O)(=O)N(C)C to increase its QED value.,Cc1ccc(NC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1S(=O)(=O)N(C)C,0.8949537499978711
1366,Modify the molecule O=C(N[C@H]1C[NH+](C(CO)CO)C[C@@H]1C1CC1)c1ccsc1 to decrease its QED value.,O=C(N[C@H]1C[NH+](C(CO)CO)C[C@@H]1C1CC1)c1ccsc1,0.5514580831947876
177412,Optimize the molecule COC[C@H](O)CNc1ncnc(OC)c1N to have a lower QED value.,COC[C@H](O)CNc1ncnc(OC)c1N,0.6019980259006404
124665,Please optimize the molecule CCOc1ccccc1NC(=O)c1nnn(-c2cccc(Cl)c2)c1CC to have a higher QED value.,CCOc1ccccc1NC(=O)c1nnn(-c2cccc(Cl)c2)c1CC,0.707761613153035
150265,Optimize the molecule C[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(Br)cc1 to have a higher QED value.,C[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)Nc1ccc(Br)cc1,0.6510786978347745
125383,Modify the molecule O=C([O-])CN(CC(F)(F)F)c1nc(-c2ccccc2)cs1 to have a higher QED value.,O=C([O-])CN(CC(F)(F)F)c1nc(-c2ccccc2)cs1,0.8458444988390907
677,Modify the molecule Cc1ccc(-n2nc3c(c2NC(=O)C(C)C)C[S@@](=O)C3)cc1 to increase its QED value.,Cc1ccc(-n2nc3c(c2NC(=O)C(C)C)C[S@@](=O)C3)cc1,0.9459319746332078
153910,Please optimize the molecule CCOC(=O)C1CCC([NH+](C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)CC1 to have a higher QED value.,CCOC(=O)C1CCC([NH+](C)[C@H]2CCCC[C@@H]2S(C)(=O)=O)CC1,0.7538671895553908
161408,Please modify the molecule COc1cccc2cc(C[NH+](C)[C@@H](C)c3ccc([S@@](C)=O)cc3)oc12 to increase its QED value.,COc1cccc2cc(C[NH+](C)[C@@H](C)c3ccc([S@@](C)=O)cc3)oc12,0.7367540495828894
29833,Please modify the molecule CC[C@H](C)N/C(NCc1cccc([N+]2=CCCC2)c1)=[NH+]\C to decrease its QED value.,CC[C@H](C)N/C(NCc1cccc([N+]2=CCCC2)c1)=[NH+]\C,0.42487261172624113
223651,Modify the molecule CCN(C(=O)c1ccc(C)c(NS(C)(=O)=O)c1)c1ccccc1 to decrease its QED value.,CCN(C(=O)c1ccc(C)c(NS(C)(=O)=O)c1)c1ccccc1,0.9149907781289331
149499,Please optimize the molecule CS(=O)(=O)N1CC(C(=O)NCCC(c2ccccc2)c2ccccc2)C1 to have a lower QED value.,CS(=O)(=O)N1CC(C(=O)NCCC(c2ccccc2)c2ccccc2)C1,0.8103710640321267
37403,Optimize the molecule COc1ccc(C[C@H]([NH3+])c2cncc(Br)c2)cc1F to have a lower QED value.,COc1ccc(C[C@H]([NH3+])c2cncc(Br)c2)cc1F,0.9385548176516215
126131,Modify the molecule CC[C@H](CC1CC1)[NH2+][C@@H]1CSCC(C)(C)C1 to increase its QED value.,CC[C@H](CC1CC1)[NH2+][C@@H]1CSCC(C)(C)C1,0.7839675432279726
225851,Modify the molecule C[C@H](C/C(N)=N/O)NC(=O)N(C)C to have a lower QED value.,C[C@H](C/C(N)=N/O)NC(=O)N(C)C,0.24738923538629604
113092,Modify the molecule c1ccc(N2CCN(Cc3cccnc3)CC2)cc1 to increase its QED value.,c1ccc(N2CCN(Cc3cccnc3)CC2)cc1,0.8370889725670837
224026,Please modify the molecule C[C@H]1CN(C(=O)c2ccc(Cl)cc2F)C(C)(C)CO1 to decrease its QED value.,C[C@H]1CN(C(=O)c2ccc(Cl)cc2F)C(C)(C)CO1,0.7933364102866355
226729,Optimize the molecule CCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 to have a higher QED value.,CCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3,0.4357282643238377
8376,Modify the molecule Cc1nc(CNc2cc(N3CCCC3=O)ccc2Cl)sc1C to decrease its QED value.,Cc1nc(CNc2cc(N3CCCC3=O)ccc2Cl)sc1C,0.9123897478560613
140061,Modify the molecule Cc1cc(/C=C(/C(=O)c2ccccc2)[N+](=O)[O-])n(C)n1 to increase its QED value.,Cc1cc(/C=C(/C(=O)c2ccccc2)[N+](=O)[O-])n(C)n1,0.36951308267373395
149621,Modify the molecule CCc1ccc(O)c(NC(=O)[C@H](C)NC(=O)c2ccoc2)c1 to have a lower QED value.,CCc1ccc(O)c(NC(=O)[C@H](C)NC(=O)c2ccoc2)c1,0.7390282839610482
3338,Modify the molecule C[C@@H](c1ccco1)N(C)C(=O)c1cn(CC2CCCCC2)nn1 to have a lower QED value.,C[C@@H](c1ccco1)N(C)C(=O)c1cn(CC2CCCCC2)nn1,0.8488581006460791
31915,Please optimize the molecule Cc1cccc(Oc2ccc(N[C@H](C)C(=O)N(C)CCC#N)cc2)c1 to have a higher QED value.,Cc1cccc(Oc2ccc(N[C@H](C)C(=O)N(C)CCC#N)cc2)c1,0.8303494118220628
70423,Modify the molecule CCC[C@H]1C[C@@]1(O)c1ccc(OC)c(Br)c1 to decrease its QED value.,CCC[C@H]1C[C@@]1(O)c1ccc(OC)c(Br)c1,0.9175616951985637
58476,Optimize the molecule C[C@@H](Oc1ccccc1F)C(=O)Nc1c(F)cccc1F to have a higher QED value.,C[C@@H](Oc1ccccc1F)C(=O)Nc1c(F)cccc1F,0.9370594148332425
190986,Please modify the molecule CCCCN(C)C(=O)C(=O)Nc1ccc(C)cc1F to increase its QED value.,CCCCN(C)C(=O)C(=O)Nc1ccc(C)cc1F,0.8502719656719736
120194,Modify the molecule Cc1nc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)o2)cs1 to have a higher QED value.,Cc1nc(-c2nnc(NC(=O)CSc3ccc(Cl)cc3)o2)cs1,0.689819387972326
155965,Modify the molecule CN[C@H](c1cc(Br)ccc1F)[C@]1([NH+](C)C)CCC[C@@H](C)C1 to have a higher QED value.,CN[C@H](c1cc(Br)ccc1F)[C@]1([NH+](C)C)CCC[C@@H](C)C1,0.8462093441891722
30726,Please optimize the molecule O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)[C@H]1C[C@H]1c1ccccc1 to have a lower QED value.,O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)[C@H]1C[C@H]1c1ccccc1,0.8415173775609972
230195,Modify the molecule CC[NH+](CC)C[C@@H]1CCN(S(=O)(=O)c2cc(C)c(C)s2)C1 to decrease its QED value.,CC[NH+](CC)C[C@@H]1CCN(S(=O)(=O)c2cc(C)c(C)s2)C1,0.8536608105637918
4258,Please optimize the molecule CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H](O)[C@@]3(C)CC[C@]12C3 to have a lower QED value.,CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H](O)[C@@]3(C)CC[C@]12C3,0.6522521645976305
100274,Please optimize the molecule Cc1cc(=O)n(CC(=O)N2CCCC[C@H]([NH+](C)C)C2)nc1C to have a lower QED value.,Cc1cc(=O)n(CC(=O)N2CCCC[C@H]([NH+](C)C)C2)nc1C,0.8100515361612618
108722,Optimize the molecule O=C(Nc1ccc(OC(F)(F)F)cc1)C1(c2ccccc2)CCC1 to have a lower QED value.,O=C(Nc1ccc(OC(F)(F)F)cc1)C1(c2ccccc2)CCC1,0.8834215508461605
220672,Modify the molecule C[NH+]1[C@H]2CC[C@@H]1CN(c1[nH+]c3c(cc1C(=O)[O-])CCC3)CC2 to have a higher QED value.,C[NH+]1[C@H]2CC[C@@H]1CN(c1[nH+]c3c(cc1C(=O)[O-])CCC3)CC2,0.731526425769458
198167,Please modify the molecule CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccccc2)C1=O to increase its QED value.,CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccccc2)C1=O,0.6722156295672277
222797,Modify the molecule COc1ccc(C2(NC(=O)CCC(C)C)CCCC2)cc1 to increase its QED value.,COc1ccc(C2(NC(=O)CCC(C)C)CCCC2)cc1,0.8587606337812738
63788,Please modify the molecule Cc1cc(NC(=O)CCN(C)[C@H](c2ccccc2)c2ccc(F)cc2)no1 to increase its QED value.,Cc1cc(NC(=O)CCN(C)[C@H](c2ccccc2)c2ccc(F)cc2)no1,0.6808140409892188
161879,Optimize the molecule Cn1cnc(CNC(=O)Nc2cc3c(cc2Cl)OCCCO3)n1 to have a higher QED value.,Cn1cnc(CNC(=O)Nc2cc3c(cc2Cl)OCCCO3)n1,0.8930403227035703
84037,Modify the molecule O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc2ccccc2c1 to have a lower QED value.,O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc2ccccc2c1,0.8452929498520528
241636,Modify the molecule Cc1occc1C(=O)Nc1ccnc2ccc(F)cc12 to increase its QED value.,Cc1occc1C(=O)Nc1ccnc2ccc(F)cc12,0.7746383430973866
219355,Optimize the molecule CN(C)C(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cccc3cccnc23)C1 to have a higher QED value.,CN(C)C(=O)c1sc2ccccc2c1[C@H]1CCN(Cc2cccc3cccnc23)C1,0.4629820636065599
150034,Modify the molecule CCOC(=O)CN(CC)C(=O)Cc1cccc(O)c1 to increase its QED value.,CCOC(=O)CN(CC)C(=O)Cc1cccc(O)c1,0.7883101317252879
53981,Optimize the molecule C/C(=C\c1cccc(Br)c1)C[NH2+]C(C)C to have a higher QED value.,C/C(=C\c1cccc(Br)c1)C[NH2+]C(C)C,0.8652339972629366
84791,Optimize the molecule Cc1ccc(C(=O)Nc2cccc(NC(=O)[C@H](C)[NH3+])c2)cc1 to have a lower QED value.,Cc1ccc(C(=O)Nc2cccc(NC(=O)[C@H](C)[NH3+])c2)cc1,0.8038697798608722
86347,Optimize the molecule C[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccco1 to have a lower QED value.,C[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccco1,0.673405668109616
92718,Please optimize the molecule COC[C@H](Nc1cc(C)[nH+]c(C)n1)c1ccc(C)o1 to have a lower QED value.,COC[C@H](Nc1cc(C)[nH+]c(C)n1)c1ccc(C)o1,0.8970939827322455
36958,Modify the molecule C[NH2+][C@H](C)c1c(C)nn(C[C@H]2C[C@H]3CC[C@@H]2C3)c1C to decrease its QED value.,C[NH2+][C@H](C)c1c(C)nn(C[C@H]2C[C@H]3CC[C@@H]2C3)c1C,0.8866001926565806
162692,Modify the molecule O=C(NCCn1cc[nH+]c1)c1nn2ccccc2c1Cl to increase its QED value.,O=C(NCCn1cc[nH+]c1)c1nn2ccccc2c1Cl,0.7799101450323473
103795,Please modify the molecule CCCCc1noc([C@H](C)N2CCN(C(=O)COC)CC2)n1 to decrease its QED value.,CCCCc1noc([C@H](C)N2CCN(C(=O)COC)CC2)n1,0.754921809941622
105695,Please optimize the molecule CN(Cc1ccccc1)C[C@H](O)C[NH+]1CCCN(c2nccs2)CC1 to have a lower QED value.,CN(Cc1ccccc1)C[C@H](O)C[NH+]1CCCN(c2nccs2)CC1,0.7632340590166503
133973,Please modify the molecule CC(C)(C)c1ccccc1NC(=O)CCNc1ccccc1[N+](=O)[O-] to increase its QED value.,CC(C)(C)c1ccccc1NC(=O)CCNc1ccccc1[N+](=O)[O-],0.6047206958134161
45050,Optimize the molecule C#CCN1CC[NH+]2CCCC[C@@H]2C1 to have a lower QED value.,C#CCN1CC[NH+]2CCCC[C@@H]2C1,0.5268355574373068
161004,Modify the molecule NC(=O)c1cc(NC(=O)NC[C@@H](CCO)c2ccccc2)ccc1F to have a higher QED value.,NC(=O)c1cc(NC(=O)NC[C@@H](CCO)c2ccccc2)ccc1F,0.6182178690371368
192767,Optimize the molecule Cc1ccncc1C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1 to have a lower QED value.,Cc1ccncc1C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CC1,0.8656770258175911
179003,Modify the molecule O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2nccnc2c1 to have a higher QED value.,O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2nccnc2c1,0.4356509828884044
210931,Modify the molecule Clc1csc(CNc2ccc3cn[nH]c3c2)c1 to increase its QED value.,Clc1csc(CNc2ccc3cn[nH]c3c2)c1,0.7526560741858199
77387,Modify the molecule Cc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)C2=O)c(NC(=O)C2CC2)c1 to increase its QED value.,Cc1ccc(N2CCCN(Cc3ccc(C(F)(F)F)cc3)C2=O)c(NC(=O)C2CC2)c1,0.7080498268121797
7732,Optimize the molecule Cc1ccccc1OCCCC(=O)N[C@@H]1CCS(=O)(=O)C1 to have a higher QED value.,Cc1ccccc1OCCCC(=O)N[C@@H]1CCS(=O)(=O)C1,0.8073217354769827
234574,Modify the molecule COc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@@H]4C=C[C@H]3C4)cc2)c1 to have a higher QED value.,COc1cccc(C(=O)Nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)[O-])[C@@H]4C=C[C@H]3C4)cc2)c1,0.7157083490080134
177154,Modify the molecule CC1=C(C(N)=O)[C@H](c2cccnc2)N2NC(c3ccncc3)=NC2=[NH+]1 to have a lower QED value.,CC1=C(C(N)=O)[C@H](c2cccnc2)N2NC(c3ccncc3)=NC2=[NH+]1,0.6663916479760541
132385,Please optimize the molecule O=C1NC[C@]2(CCCN(Cc3cc(=O)c4cccc(F)c4[nH]3)C2)O1 to have a higher QED value.,O=C1NC[C@]2(CCCN(Cc3cc(=O)c4cccc(F)c4[nH]3)C2)O1,0.8790167076467059
3593,Please modify the molecule O=C([O-])C12C[C@@H]3C[C@H](C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2 to increase its QED value.,O=C([O-])C12C[C@@H]3C[C@H](C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2,0.6060282283128797
71162,Please optimize the molecule CCc1ccc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1[N+](=O)[O-] to have a lower QED value.,CCc1ccc(C(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1[N+](=O)[O-],0.6202774596386125
104025,Optimize the molecule COC[C@H]1CCN(C(=O)c2cn(C3CCCCC3)nn2)C1 to have a higher QED value.,COC[C@H]1CCN(C(=O)c2cn(C3CCCCC3)nn2)C1,0.8500371550838297
34812,Modify the molecule C[C@H](C=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C to increase its QED value.,C[C@H](C=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C,0.6707042783097629
56543,Please modify the molecule C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccc(Cl)c1 to increase its QED value.,C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1cccc(Cl)c1,0.6863346383430479
114920,Please optimize the molecule Cc1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)c(C)o1 to have a lower QED value.,Cc1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)c(C)o1,0.8133214613195034
163120,Modify the molecule COc1cc(OC)c(OC)cc1/C=N\NC(=O)c1ccncc1 to decrease its QED value.,COc1cc(OC)c(OC)cc1/C=N\NC(=O)c1ccncc1,0.6498566614048605
42993,Please modify the molecule Cc1nc2ncnn2c(N2CCC[C@H](C)C2)c1Cc1ccccc1 to decrease its QED value.,Cc1nc2ncnn2c(N2CCC[C@H](C)C2)c1Cc1ccccc1,0.7426836053240011
197228,Please optimize the molecule CC(=O)Nc1ccc(C)c(NC(=O)N(C2CC2)[C@@H](C)C2CC2)c1 to have a higher QED value.,CC(=O)Nc1ccc(C)c(NC(=O)N(C2CC2)[C@@H](C)C2CC2)c1,0.8690557026699542
239130,Modify the molecule CCCCCC[C@@H](C)NC(=O)c1c(F)ccc(N)c1F to have a higher QED value.,CCCCCC[C@@H](C)NC(=O)c1c(F)ccc(N)c1F,0.5930667192699643
241739,Modify the molecule O=C(NC[C@H]1CCCO1)c1ccc(OCc2cn3ccccc3n2)cc1 to have a higher QED value.,O=C(NC[C@H]1CCCO1)c1ccc(OCc2cn3ccccc3n2)cc1,0.7416431370054334
216822,Optimize the molecule NC(=O)C1CCN(C(=O)[C@H]2C[NH+]3CC[C@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1 to have a higher QED value.,NC(=O)C1CCN(C(=O)[C@H]2C[NH+]3CC[C@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1,0.6075732916149011
246254,Please optimize the molecule COc1ccc2c(C)c(CCC(=O)Nc3nc(C)cs3)c(=O)oc2c1 to have a higher QED value.,COc1ccc2c(C)c(CCC(=O)Nc3nc(C)cs3)c(=O)oc2c1,0.7066403704185125
117161,Modify the molecule C[C@@H](c1ccco1)N(C)C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1 to decrease its QED value.,C[C@@H](c1ccco1)N(C)C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1,0.7794974945002386
217051,Optimize the molecule N/C(=N/OCc1ccc(F)cc1Cl)c1cccs1 to have a lower QED value.,N/C(=N/OCc1ccc(F)cc1Cl)c1cccs1,0.5314428897600766
202581,Please modify the molecule C[C@H](CNC(=O)NCc1cc(C#N)ccc1F)Oc1ccc(Cl)cc1 to decrease its QED value.,C[C@H](CNC(=O)NCc1cc(C#N)ccc1F)Oc1ccc(Cl)cc1,0.824833321164744
46557,Please modify the molecule CC(C)C[C@](C)(O)C[NH2+][C@H]1CCOC2(CCCC2)C1 to decrease its QED value.,CC(C)C[C@](C)(O)C[NH2+][C@H]1CCOC2(CCCC2)C1,0.8005407968179881
216012,Please modify the molecule Cc1nc(S[C@@H](C)c2ccccc2)[nH]c(=O)c1CC(=O)N1CCN(S(C)(=O)=O)CC1 to increase its QED value.,Cc1nc(S[C@@H](C)c2ccccc2)[nH]c(=O)c1CC(=O)N1CCN(S(C)(=O)=O)CC1,0.5294024812349475
36573,Modify the molecule CCS(=O)(=O)[C@H](C)C(=O)Nc1ccccc1Cl to increase its QED value.,CCS(=O)(=O)[C@H](C)C(=O)Nc1ccccc1Cl,0.9152343106482174
8298,Optimize the molecule CCOC(=O)C1(C)CCN(C(=O)NCc2cccc([N+]3=CCCC3)c2)CC1 to have a lower QED value.,CCOC(=O)C1(C)CCN(C(=O)NCc2cccc([N+]3=CCCC3)c2)CC1,0.6382238501752517
172898,Modify the molecule O=C1CN(CC(=O)Nc2nc3ccccc3s2)CCN1 to increase its QED value.,O=C1CN(CC(=O)Nc2nc3ccccc3s2)CCN1,0.8709618971573073
16925,Optimize the molecule CCc1ccc(Nc2ncccc2N)cc1 to have a higher QED value.,CCc1ccc(Nc2ncccc2N)cc1,0.8237012716175455
101333,Modify the molecule COCc1nc(C)cc(NCc2cccc(CN3CCO[C@H](C)C3)c2)n1 to increase its QED value.,COCc1nc(C)cc(NCc2cccc(CN3CCO[C@H](C)C3)c2)n1,0.8231676844696204
3004,Please optimize the molecule Cc1cccc2ncnc(-n3cc([N+](=O)[O-])cn3)c12 to have a higher QED value.,Cc1cccc2ncnc(-n3cc([N+](=O)[O-])cn3)c12,0.5161595368477724
166065,Please optimize the molecule COC(=O)C(=C/C(Br)=C/N(C)C)C(=O)OC to have a higher QED value.,COC(=O)C(=C/C(Br)=C/N(C)C)C(=O)OC,0.2548421882803754
49249,Please modify the molecule C[C@@H](NC(=O)N[C@@H]1CCOC1)c1nc2ccccc2[nH]1 to increase its QED value.,C[C@@H](NC(=O)N[C@@H]1CCOC1)c1nc2ccccc2[nH]1,0.7969162450043852
191319,Optimize the molecule Cc1cccc(CN2CC[C@H](c3nnc(-c4cnc(C)cn4)o3)C2)c1 to have a higher QED value.,Cc1cccc(CN2CC[C@H](c3nnc(-c4cnc(C)cn4)o3)C2)c1,0.7295239892654884
113773,Please modify the molecule CC1(C)C[C@H](NC(=O)Cc2ccccc2)C[C@](C)(CNC(=O)Cc2ccccc2)C1 to increase its QED value.,CC1(C)C[C@H](NC(=O)Cc2ccccc2)C[C@](C)(CNC(=O)Cc2ccccc2)C1,0.7206409966246611
165849,Modify the molecule O=C([O-])C1(n2cnc3ccccc32)CC[NH+](Cc2cccc3nonc23)CC1 to decrease its QED value.,O=C([O-])C1(n2cnc3ccccc32)CC[NH+](Cc2cccc3nonc23)CC1,0.5328421540839757
173417,Please optimize the molecule C[C@H](SCc1ccccc1)C(=O)N[C@H](C)Cn1cccn1 to have a lower QED value.,C[C@H](SCc1ccccc1)C(=O)N[C@H](C)Cn1cccn1,0.855274205452264
97981,Modify the molecule Cc1nc([C@H]2CCCN2C(=O)COc2ccccc2F)ncc1C(=O)NCc1ccccc1 to increase its QED value.,Cc1nc([C@H]2CCCN2C(=O)COc2ccccc2F)ncc1C(=O)NCc1ccccc1,0.5971617563989667
235716,Modify the molecule Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cncc(Br)c2)CC1 to have a lower QED value.,Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cncc(Br)c2)CC1,0.8089568790144696
70695,Modify the molecule O=C(c1csc(C#CCO)c1)N1CC[C@@H]2CCCC[C@@H]2C1 to have a lower QED value.,O=C(c1csc(C#CCO)c1)N1CC[C@@H]2CCCC[C@@H]2C1,0.8104962980626955
136225,Modify the molecule CC(C)(C)OC(=O)Nc1ccc2ccccc2c1 to have a higher QED value.,CC(C)(C)OC(=O)Nc1ccc2ccccc2c1,0.8152472860278794
170784,Modify the molecule Cc1cc(Cl)cc(C)c1Oc1cccc([C@H](C)[NH3+])c1 to increase its QED value.,Cc1cc(Cl)cc(C)c1Oc1cccc([C@H](C)[NH3+])c1,0.9019989858668507
83313,Please optimize the molecule CCN(c1cc[nH+]c(C(=O)[O-])c1)S(=O)(=O)c1ccccc1 to have a higher QED value.,CCN(c1cc[nH+]c(C(=O)[O-])c1)S(=O)(=O)c1ccccc1,0.7818055417830034
19134,Modify the molecule COCCCC(=O)N[C@H](C(N)=S)C1CCCCC1 to increase its QED value.,COCCCC(=O)N[C@H](C(N)=S)C1CCCCC1,0.5474113405968603
98964,Please modify the molecule CN(C)c1ccc([C@@H]2Nc3ccc(C(=O)NC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@@H]32)cc1 to increase its QED value.,CN(C)c1ccc([C@@H]2Nc3ccc(C(=O)NC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@@H]32)cc1,0.7042156282343114
5831,Optimize the molecule CC(C)Cc1ccc([C@H](O)[C@@H]([NH3+])c2ccccc2)cc1 to have a lower QED value.,CC(C)Cc1ccc([C@H](O)[C@@H]([NH3+])c2ccccc2)cc1,0.8619897622756578
75683,Optimize the molecule COc1ccc([C@H](C)[NH+]2CC[C@H](C(=O)[O-])[C@@H]2C)cc1 to have a higher QED value.,COc1ccc([C@H](C)[NH+]2CC[C@H](C(=O)[O-])[C@@H]2C)cc1,0.818289137637813
15435,Modify the molecule CCC[NH+]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)OC)C1 to increase its QED value.,CCC[NH+]1CCc2c(sc(NC(=O)c3ccnn3C)c2C(=O)OC)C1,0.7731107611551816
71163,Please optimize the molecule CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1 to have a lower QED value.,CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1,0.7525722028894013
37593,Modify the molecule COc1cc(C)c(C(=O)N2C[C@@H](C)OC[C@H]2c2ccccc2)cc1OC to increase its QED value.,COc1cc(C)c(C(=O)N2C[C@@H](C)OC[C@H]2c2ccccc2)cc1OC,0.8405121349970465
122155,Please optimize the molecule O=C(CCc1ccccc1)N1CCN(c2ccccc2)CC1 to have a higher QED value.,O=C(CCc1ccccc1)N1CCN(c2ccccc2)CC1,0.8653026171114585
48244,Optimize the molecule Cc1ocnc1CNC(=O)N1C[C@H](C)O[C@@H](c2ccc(F)cc2)C1 to have a lower QED value.,Cc1ocnc1CNC(=O)N1C[C@H](C)O[C@@H](c2ccc(F)cc2)C1,0.9377565238965576
43112,Please optimize the molecule CCc1c(C(=O)N(C)CCc2cccs2)cnn1-c1ccccc1 to have a higher QED value.,CCc1c(C(=O)N(C)CCc2cccs2)cnn1-c1ccccc1,0.6847737317662986
245292,Optimize the molecule COc1ccc(Cl)cc1N(C)C(=O)[C@@H]1CCS(=O)(=O)C1 to have a higher QED value.,COc1ccc(Cl)cc1N(C)C(=O)[C@@H]1CCS(=O)(=O)C1,0.8516748421027992
15903,Modify the molecule C[C@H]1CO[C@@H](c2ccccc2)[C@H](C)N1Cc1ccn(C)c1 to have a lower QED value.,C[C@H]1CO[C@@H](c2ccccc2)[C@H](C)N1Cc1ccn(C)c1,0.8594858595543812
174378,Modify the molecule Cc1cc(C)c(C#N)c(SCC#N)n1 to decrease its QED value.,Cc1cc(C)c(C#N)c(SCC#N)n1,0.6910825002583656
224181,Modify the molecule CN(C)C(=O)C[NH+](C)Cc1nc(-c2cccs2)no1 to decrease its QED value.,CN(C)C(=O)C[NH+](C)Cc1nc(-c2cccs2)no1,0.8311866841306322
39516,Optimize the molecule CC(C)(C)C(=O)N1CCC[C@H](C(=O)N[C@H]2CC[NH+](CC3CC3)C2)C1 to have a lower QED value.,CC(C)(C)C(=O)N1CCC[C@H](C(=O)N[C@H]2CC[NH+](CC3CC3)C2)C1,0.7834037414105572
14803,Please optimize the molecule C[C@H]1CCN(C(=O)c2cc(=O)[nH]c3c(Br)cccc23)C[C@@H]1O to have a higher QED value.,C[C@H]1CCN(C(=O)c2cc(=O)[nH]c3c(Br)cccc23)C[C@@H]1O,0.8133649536884623
71449,Modify the molecule NC(=O)c1ccc(/C=C/C(=O)NNc2cccc(Cl)c2)cc1 to decrease its QED value.,NC(=O)c1ccc(/C=C/C(=O)NNc2cccc(Cl)c2)cc1,0.5854670774163785
27850,Modify the molecule CCN(Cc1ccccn1)C(=O)c1ccc(NC(=O)c2ccco2)s1 to decrease its QED value.,CCN(Cc1ccccn1)C(=O)c1ccc(NC(=O)c2ccco2)s1,0.7322034531588895
139361,Optimize the molecule C[C@@H](O)C[C@H]1CCCCCN1C(=O)CC1CCCC1 to have a higher QED value.,C[C@@H](O)C[C@H]1CCCCCN1C(=O)CC1CCCC1,0.8499530820226997
238313,Please optimize the molecule C[NH+](C)C1(C(=O)Cc2cccc(F)c2)CCCCC1 to have a lower QED value.,C[NH+](C)C1(C(=O)Cc2cccc(F)c2)CCCCC1,0.8793907410419438
16077,Please modify the molecule Cc1cc(Br)cc(C)c1NC(=O)c1ccc2cc[nH]c2c1 to increase its QED value.,Cc1cc(Br)cc(C)c1NC(=O)c1ccc2cc[nH]c2c1,0.6897577846049329
139585,Optimize the molecule Cc1cccc(NC(=O)[C@H]2CCC[NH+](Cc3c(C)nc4sccn34)C2)n1 to have a higher QED value.,Cc1cccc(NC(=O)[C@H]2CCC[NH+](Cc3c(C)nc4sccn34)C2)n1,0.7366226372137542
102256,Modify the molecule C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1cc(Cl)ccc1Cl to have a higher QED value.,C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1cc(Cl)ccc1Cl,0.6398928021519416
76720,Modify the molecule O=C(NCCN1CCCCC1=O)c1cc(COc2ccc3ncccc3c2)on1 to have a higher QED value.,O=C(NCCN1CCCCC1=O)c1cc(COc2ccc3ncccc3c2)on1,0.6613808819009863
85584,Optimize the molecule CS[C@H]1CC[C@@H](NC(=O)CCCc2ccc(C)cc2)C1 to have a lower QED value.,CS[C@H]1CC[C@@H](NC(=O)CCCc2ccc(C)cc2)C1,0.8652597986191232
104578,Optimize the molecule Cc1nc(N2CCOCC2)ncc1C(=O)Nc1ccc(O)cc1 to have a higher QED value.,Cc1nc(N2CCOCC2)ncc1C(=O)Nc1ccc(O)cc1,0.8364443886707397
216061,Please optimize the molecule CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1N1CCCCC1 to have a higher QED value.,CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1N1CCCCC1,0.8185438581812944
196846,Modify the molecule Cc1cnc([C@H](C)NC(=O)NCCc2nc3ccccc3s2)s1 to have a lower QED value.,Cc1cnc([C@H](C)NC(=O)NCCc2nc3ccccc3s2)s1,0.7406714166058397
249304,Modify the molecule COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCc1ccc(Cl)cc1 to have a lower QED value.,COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCc1ccc(Cl)cc1,0.43406730160180496
39846,Modify the molecule O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1Cc1ccccc1 to have a lower QED value.,O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1Cc1ccccc1,0.41383098874151325
178138,Please modify the molecule CC1(C)[C@H]([N+](=O)[O-])C[NH+](Cc2ccccc2)C[C@@H]1[N+](=O)[O-] to increase its QED value.,CC1(C)[C@H]([N+](=O)[O-])C[NH+](Cc2ccccc2)C[C@@H]1[N+](=O)[O-],0.6426494705954284
106905,Modify the molecule CC(C)c1nnc([N-]S(=O)(=O)c2cccnc2)s1 to have a higher QED value.,CC(C)c1nnc([N-]S(=O)(=O)c2cccnc2)s1,0.859692046177781
92690,Optimize the molecule O=S(=O)(NC[C@H](c1c[nH]c2ccccc12)[C@@H]1CC=CS1)c1ccc2c(c1)OCCCO2 to have a lower QED value.,O=S(=O)(NC[C@H](c1c[nH]c2ccccc12)[C@@H]1CC=CS1)c1ccc2c(c1)OCCCO2,0.574324521913926
204342,Modify the molecule CC(=O)c1cc(C(=O)NC[C@H]2CC[C@H](C(=O)[O-])O2)n(C)c1 to decrease its QED value.,CC(=O)c1cc(C(=O)NC[C@H]2CC[C@H](C(=O)[O-])O2)n(C)c1,0.7202730477469599
65433,Please modify the molecule CCCC/[NH+]=C(\[S-])Nc1ccc(Cl)cc1 to decrease its QED value.,CCCC/[NH+]=C(\[S-])Nc1ccc(Cl)cc1,0.362631724343983
75203,Optimize the molecule COc1ccc(SCC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1 to have a lower QED value.,COc1ccc(SCC(=O)NC[C@H]2CCN(c3ccccc3)C2)cc1,0.7719675634140029
217017,Please optimize the molecule Cc1nnc(CN(C(=O)c2nc(C3CC3)n3ccccc23)C(C)(C)C)o1 to have a higher QED value.,Cc1nnc(CN(C(=O)c2nc(C3CC3)n3ccccc23)C(C)(C)C)o1,0.7188049917272564
171735,Modify the molecule CC[NH2+][C@H](c1ccc(Cl)cc1F)[C@@H]1CCCO1 to increase its QED value.,CC[NH2+][C@H](c1ccc(Cl)cc1F)[C@@H]1CCCO1,0.8810789456831014
138076,Modify the molecule O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2c(s1)CCc1ccccc1-2 to have a higher QED value.,O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2c(s1)CCc1ccccc1-2,0.6981991582892725
199411,Modify the molecule CCCCOc1ccc(-c2cc(C(=O)NN)c3ccccc3n2)cc1 to decrease its QED value.,CCCCOc1ccc(-c2cc(C(=O)NN)c3ccccc3n2)cc1,0.31167349735139094
196017,Optimize the molecule COC(=O)CC(=O)Nc1ccccc1C(=O)N1CCCC1 to have a higher QED value.,COC(=O)CC(=O)Nc1ccccc1C(=O)N1CCCC1,0.6719751270613771
94730,Modify the molecule CC(C)(C#N)c1ccccc1CO/N=C(/N)Cc1cccnc1 to decrease its QED value.,CC(C)(C#N)c1ccccc1CO/N=C(/N)Cc1cccnc1,0.5049598000861619
27554,Please modify the molecule COc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1OC to increase its QED value.,COc1ccc(CNC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)cc1OC,0.7107722266132975
154253,Please modify the molecule Cc1ccc(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1F to decrease its QED value.,Cc1ccc(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1F,0.9446129311715513
209083,Please modify the molecule c1sc(CCN[C@H]2CC[NH+](C3CC3)C2)nc1C1CCCCC1 to increase its QED value.,c1sc(CCN[C@H]2CC[NH+](C3CC3)C2)nc1C1CCCCC1,0.8408700741251945
162188,Please modify the molecule O=c1c2cc3c(=O)n(-c4ccccc4Cl)ccc3nc2ccn1Cc1ccccn1 to decrease its QED value.,O=c1c2cc3c(=O)n(-c4ccccc4Cl)ccc3nc2ccn1Cc1ccccn1,0.42097295431431664
215853,Please optimize the molecule CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 to have a higher QED value.,CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1,0.7878405736083545
11310,Modify the molecule C[NH+]1CCC(CCNC(=O)NC2(c3cccc(Cl)c3)CC2)CC1 to decrease its QED value.,C[NH+]1CCC(CCNC(=O)NC2(c3cccc(Cl)c3)CC2)CC1,0.7557974189560359
73909,Please optimize the molecule CC(C)(Cc1cccc(Cl)c1)C(=O)OCc1cccnc1 to have a lower QED value.,CC(C)(Cc1cccc(Cl)c1)C(=O)OCc1cccnc1,0.782344350010339
212066,Optimize the molecule CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)C2 to have a lower QED value.,CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)C2,0.7128233308379484
177350,Please modify the molecule CC[NH2+][C@@H](Cc1cc(Br)ccc1F)c1ccc(F)cn1 to decrease its QED value.,CC[NH2+][C@@H](Cc1cc(Br)ccc1F)c1ccc(F)cn1,0.8895111138850471
86029,Optimize the molecule COC(=O)COc1nc2n(c(=O)c1Cc1ccc(Cl)cc1)CCS2 to have a lower QED value.,COC(=O)COc1nc2n(c(=O)c1Cc1ccc(Cl)cc1)CCS2,0.5961703347689884
225209,Please optimize the molecule COC[C@@](C)(C#N)NC(=O)CC1CCC(C)(C)CC1 to have a lower QED value.,COC[C@@](C)(C#N)NC(=O)CC1CCC(C)(C)CC1,0.8317416146934897
208925,Modify the molecule O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1 to have a lower QED value.,O=C(NC[C@@H](c1cccs1)N1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1,0.7552916948550135
134158,Please modify the molecule CC(C)CC[NH2+]C1CCN(C(=O)C(C)(C)C)CC1 to decrease its QED value.,CC(C)CC[NH2+]C1CCN(C(=O)C(C)(C)C)CC1,0.8143555605796874
112524,Please optimize the molecule CN(CC(C)(C)O)C(=O)c1nn(-c2ccccc2)c2c1CCCCC2 to have a lower QED value.,CN(CC(C)(C)O)C(=O)c1nn(-c2ccccc2)c2c1CCCCC2,0.8699387551120027
14309,Modify the molecule CC(C)c1cccc(OCC(=O)N(C)Cc2ccccc2O)c1 to decrease its QED value.,CC(C)c1cccc(OCC(=O)N(C)Cc2ccccc2O)c1,0.8869775343289726
46047,Modify the molecule CCOc1ccc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1Cl to have a higher QED value.,CCOc1ccc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1Cl,0.48460847170043847
82062,Optimize the molecule CC[C@H](O)C[NH+]1CCC(NC(=O)c2cn(Cc3cccs3)nn2)CC1 to have a higher QED value.,CC[C@H](O)C[NH+]1CCC(NC(=O)c2cn(Cc3cccs3)nn2)CC1,0.6424657841221902
148607,Please optimize the molecule NC(=O)NCc1ccc(NC(=O)[C@H](Oc2ccccc2)c2ccccc2)cc1 to have a higher QED value.,NC(=O)NCc1ccc(NC(=O)[C@H](Oc2ccccc2)c2ccccc2)cc1,0.5887574760084611
144924,Please optimize the molecule CCC([NH3+])(CC)C(=O)NCC12CC3CC(CC(C3)C1)C2 to have a lower QED value.,CCC([NH3+])(CC)C(=O)NCC12CC3CC(CC(C3)C1)C2,0.7955206010310497
53846,Modify the molecule CN(Cc1nccs1)C(=O)Cn1c(C2CCCCC2)nc2ccccc21 to have a lower QED value.,CN(Cc1nccs1)C(=O)Cn1c(C2CCCCC2)nc2ccccc21,0.6781086484587661
63998,Please modify the molecule O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(Cl)c1Cl)N2)N1CCOCC1 to increase its QED value.,O=C(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccc(Cl)c1Cl)N2)N1CCOCC1,0.6598447697723083
246809,Please optimize the molecule CC(C)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F to have a higher QED value.,CC(C)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F,0.8936796108455819
48712,Modify the molecule COCCN1C[C@H](C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)CC1=O to have a higher QED value.,COCCN1C[C@H](C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)CC1=O,0.8005031430374866
69251,Please optimize the molecule Brc1ccc(-c2ccc(CN[C@@H]3C[NH+]4CCC3CC4)o2)c(Br)c1 to have a higher QED value.,Brc1ccc(-c2ccc(CN[C@@H]3C[NH+]4CCC3CC4)o2)c(Br)c1,0.7636892667797603
15267,Optimize the molecule CCN(c1cc(C(N)=S)ccn1)C(C)C to have a lower QED value.,CCN(c1cc(C(N)=S)ccn1)C(C)C,0.7922515969355681
27820,Please modify the molecule CC[C@@H]1NN=C(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)S1 to decrease its QED value.,CC[C@@H]1NN=C(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)S1,0.7320640539475702
130689,Please optimize the molecule CC(C)(CNC(=O)C1CC=CC1)[NH+]1CCc2ccccc2C1 to have a lower QED value.,CC(C)(CNC(=O)C1CC=CC1)[NH+]1CCc2ccccc2C1,0.8115935169538393
79199,Modify the molecule C#CCCN1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1 to have a lower QED value.,C#CCCN1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1,0.7899112698629192
232211,Please modify the molecule Cc1nc2ccccc2n1[C@H]1CCN(C)C1=O to increase its QED value.,Cc1nc2ccccc2n1[C@H]1CCN(C)C1=O,0.7468179617612025
179902,Optimize the molecule C=CCNC(=O)C(=O)NCCC[NH+](C)C to have a higher QED value.,C=CCNC(=O)C(=O)NCCC[NH+](C)C,0.27039109430965635
167176,Modify the molecule CCOC(=O)N1CCN(S(=O)(=O)c2cc(OC)c(Br)cc2C)CC1 to increase its QED value.,CCOC(=O)N1CCN(S(=O)(=O)c2cc(OC)c(Br)cc2C)CC1,0.7455569587952117
120620,Please modify the molecule C/C(=N\NC(=O)COc1ccccc1C)c1ccco1 to increase its QED value.,C/C(=N\NC(=O)COc1ccccc1C)c1ccco1,0.6715731101106206
101442,Please modify the molecule O=C(NCc1ccccc1)C1CCN(C(=O)C2CCOCC2)CC1 to increase its QED value.,O=C(NCc1ccccc1)C1CCN(C(=O)C2CCOCC2)CC1,0.9181059613318373
207294,Modify the molecule C[C@H]1C[C@@H]([NH2+][C@@H]2CCOC2)c2ccccc2S1 to have a higher QED value.,C[C@H]1C[C@@H]([NH2+][C@@H]2CCOC2)c2ccccc2S1,0.8681193263621348
149449,Please modify the molecule Cn1cnnc1C1CC[NH+](Cc2ccnn2C)CC1 to decrease its QED value.,Cn1cnnc1C1CC[NH+](Cc2ccnn2C)CC1,0.8111169708710458
140428,Please optimize the molecule CSCC[NH+](C)[C@@H](C)C(=O)Nc1c(C)cccc1C to have a higher QED value.,CSCC[NH+](C)[C@@H](C)C(=O)Nc1c(C)cccc1C,0.8285440901530053
82521,Please modify the molecule Cc1ccc(NC(=O)CN(C)Cc2cncs2)nc1 to increase its QED value.,Cc1ccc(NC(=O)CN(C)Cc2cncs2)nc1,0.9061169205512604
54162,Modify the molecule NC(=O)[C@H](NNC(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1 to have a lower QED value.,NC(=O)[C@H](NNC(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1,0.7203466017920669
181627,Modify the molecule COc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1 to decrease its QED value.,COc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)n2)c1,0.6352675539830536
13964,Please optimize the molecule Cc1ccc(-n2c(C)nnc2SCc2cc(F)cc3c2OCOC3)cc1 to have a lower QED value.,Cc1ccc(-n2c(C)nnc2SCc2cc(F)cc3c2OCOC3)cc1,0.6440609417439973
127900,Optimize the molecule CCc1nn(C)cc1/C=C/C(=O)c1ccc(F)c(Cl)c1 to have a higher QED value.,CCc1nn(C)cc1/C=C/C(=O)c1ccc(F)c(Cl)c1,0.6364159638794421
184093,Optimize the molecule CCC[NH2+][C@@H]1CCC[C@H](COC(C)C)C1 to have a higher QED value.,CCC[NH2+][C@@H]1CCC[C@H](COC(C)C)C1,0.71826109110305
224976,Please modify the molecule COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2F)c1 to increase its QED value.,COC(=O)c1ccc(Cl)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2F)c1,0.8501590845407679
213167,Modify the molecule CC[NH2+][C@@H](C)c1csc(NC(=O)[C@@]2(C)CCCO2)n1 to have a lower QED value.,CC[NH2+][C@@H](C)c1csc(NC(=O)[C@@]2(C)CCCO2)n1,0.8560342804713348
180513,Please optimize the molecule Cc1cccc(CN[C@@H]2CCCN(Cc3ccccc3)C2=O)c1 to have a lower QED value.,Cc1cccc(CN[C@@H]2CCCN(Cc3ccccc3)C2=O)c1,0.919170937497418
153030,Please optimize the molecule CC[C@@H](C)C[C@@H](C)NC(=O)C(=O)Nc1cccc(C(=O)N2CCCC2)c1 to have a lower QED value.,CC[C@@H](C)C[C@@H](C)NC(=O)C(=O)Nc1cccc(C(=O)N2CCCC2)c1,0.7667798173361338
112226,Modify the molecule O=C([O-])C=CC(=O)NNC(=O)CSc1ccc2ccccc2n1 to have a lower QED value.,O=C([O-])C=CC(=O)NNC(=O)CSc1ccc2ccccc2n1,0.4453461275193857
234162,Please optimize the molecule CCC(CC)NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 to have a higher QED value.,CCC(CC)NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1,0.8966697297050037
47236,Please optimize the molecule CC(C)(C)[C@H](NCc1cccc(Cl)c1)C(N)=O to have a lower QED value.,CC(C)(C)[C@H](NCc1cccc(Cl)c1)C(N)=O,0.8665829171617071
65441,Modify the molecule Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccco3)CC2)c(C)c1 to have a lower QED value.,Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccco3)CC2)c(C)c1,0.9063931158567121
30075,Modify the molecule O=S(=O)(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)c1ccc2c(c1)OCCO2 to have a lower QED value.,O=S(=O)(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)c1ccc2c(c1)OCCO2,0.6318919767660315
153741,Optimize the molecule C[C@@H](NC(=O)CCn1cc(Cl)cn1)C12CC3CC(CC(C3)C1)C2 to have a higher QED value.,C[C@@H](NC(=O)CCn1cc(Cl)cn1)C12CC3CC(CC(C3)C1)C2,0.8924240672312872
214753,Modify the molecule Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c12 to have a lower QED value.,Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c12,0.6287511418879086
45913,Please modify the molecule CCOC(=O)CSc1nc(C2CC2)ns1 to increase its QED value.,CCOC(=O)CSc1nc(C2CC2)ns1,0.5860015964899631
205173,Optimize the molecule O=C(CNc1ccccc1OC[C@@H]1CCCCO1)N1CCCCCCC1 to have a lower QED value.,O=C(CNc1ccccc1OC[C@@H]1CCCCO1)N1CCCCCCC1,0.837368722041808
162966,Please modify the molecule Cc1c(OCc2nnn[n-]2)ccc2c3c(c(=O)oc12)CCC3 to decrease its QED value.,Cc1c(OCc2nnn[n-]2)ccc2c3c(c(=O)oc12)CCC3,0.672818198639711
39170,Modify the molecule CC(=O)Nc1ccc(C[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)cc1 to have a higher QED value.,CC(=O)Nc1ccc(C[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)cc1,0.8338385843678426
23143,Optimize the molecule Cc1ccnc(Nc2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)cs2)c1 to have a higher QED value.,Cc1ccnc(Nc2nc(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)cs2)c1,0.5401812713760037
16,Optimize the molecule Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 to have a lower QED value.,Cc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1,0.6010761706348721
6879,Please optimize the molecule CN(C)S(=O)(=O)c1ccc(N=[N+]=[N-])c([N+](=O)[O-])c1 to have a higher QED value.,CN(C)S(=O)(=O)c1ccc(N=[N+]=[N-])c([N+](=O)[O-])c1,0.27139194272442035
82520,Modify the molecule [NH3+][C@@H](Cc1ccncc1)Cc1nccs1 to increase its QED value.,[NH3+][C@@H](Cc1ccncc1)Cc1nccs1,0.8331979182333393
114545,Please optimize the molecule O=C(CCSc1ccccc1)Nc1nc2c(F)cccc2s1 to have a higher QED value.,O=C(CCSc1ccccc1)Nc1nc2c(F)cccc2s1,0.6966886352003338
150503,Please modify the molecule CC(C)C[C@H]1C[NH2+]CC[C@@H]1c1cccc2c1OC(C)(C)C2 to increase its QED value.,CC(C)C[C@H]1C[NH2+]CC[C@@H]1c1cccc2c1OC(C)(C)C2,0.9083838744337994
240534,Modify the molecule CCc1nnc([O-])c(C(=O)NC[C@](C)(O)c2ccc(F)cc2)c1CC to have a lower QED value.,CCc1nnc([O-])c(C(=O)NC[C@](C)(O)c2ccc(F)cc2)c1CC,0.8248901993068185
153312,Please modify the molecule O=C(Cc1c(F)cccc1Cl)N(Cc1cccs1)c1ccc2c(c1)OCCO2 to increase its QED value.,O=C(Cc1c(F)cccc1Cl)N(Cc1cccs1)c1ccc2c(c1)OCCO2,0.5801929855114695
238968,Please optimize the molecule O=C(CSc1nc2cc(Cl)ccc2s1)N[C@@H]1CCCc2ccccc21 to have a higher QED value.,O=C(CSc1nc2cc(Cl)ccc2s1)N[C@@H]1CCCc2ccccc21,0.6215340642006597
86634,Please modify the molecule c1ccc2c(c1)nnn2C[NH2+]C1CCCCC1 to decrease its QED value.,c1ccc2c(c1)nnn2C[NH2+]C1CCCCC1,0.8648277413456006
81510,Optimize the molecule Cc1ccc(C)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)c1 to have a lower QED value.,Cc1ccc(C)c(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@H]32)c1,0.7556355903247989
142767,Please optimize the molecule COc1ccc(NC(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)cn1 to have a higher QED value.,COc1ccc(NC(=O)NC2CCN(C(=O)c3ccc(C)cc3)CC2)cn1,0.8692083300955431
71060,Please optimize the molecule Cc1cc(Br)c(C)c([C@@H]2N[C@H](C(=O)[O-])CS2)c1O to have a lower QED value.,Cc1cc(Br)c(C)c([C@@H]2N[C@H](C(=O)[O-])CS2)c1O,0.8527254155776792
43343,Modify the molecule Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)NC(=O)CCC2=O to have a lower QED value.,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)NC(=O)CCC2=O,0.8188373423447184
23648,Please modify the molecule CCOc1cccc(/C=N/c2ccc3c(c2)CCC3)c1O to increase its QED value.,CCOc1cccc(/C=N/c2ccc3c(c2)CCC3)c1O,0.8596197425875944
76113,Optimize the molecule O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)[C@H]1COc2ccccc2O1 to have a higher QED value.,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)[C@H]1COc2ccccc2O1,0.4716826736051338
53298,Please optimize the molecule CN(C)S(=O)(=O)c1cc(C(=O)N2CCC(C)(C)C2)ccc1Cl to have a lower QED value.,CN(C)S(=O)(=O)c1cc(C(=O)N2CCC(C)(C)C2)ccc1Cl,0.8459341129499888
79014,Optimize the molecule CCCn1cc[nH+]c1CN1C[C@@H](C[NH+]2CCCCC2)[C@@H](CO)C1 to have a higher QED value.,CCCn1cc[nH+]c1CN1C[C@@H](C[NH+]2CCCCC2)[C@@H](CO)C1,0.7316629735180991
122429,Please optimize the molecule O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1 to have a lower QED value.,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1,0.7430113384530289
156877,Please optimize the molecule COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccccc12 to have a higher QED value.,COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccccc12,0.5171537254189766
9907,Please optimize the molecule COC(=O)C1(OC)CCOCC1 to have a higher QED value.,COC(=O)C1(OC)CCOCC1,0.5667013621694041
116404,Optimize the molecule COc1cccc(NC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)c1 to have a higher QED value.,COc1cccc(NC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)c1,0.827976390521948
208315,Modify the molecule O=S(=O)(Nc1ccc(Br)cc1Cl)c1ccc(F)cc1 to have a lower QED value.,O=S(=O)(Nc1ccc(Br)cc1Cl)c1ccc(F)cc1,0.8931258626225127
220464,Optimize the molecule Cc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2C#N)c1 to have a higher QED value.,Cc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2C#N)c1,0.6811190691697064
8,Modify the molecule Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N to increase its QED value.,Cc1c(/C=N/c2cc(Br)ccn2)c(O)n2c(nc3ccccc32)c1C#N,0.5036973395225374
227579,Please modify the molecule CC1CCC(N2C[C@H](C(=O)NCCCn3nc4ccccn4c3=O)CC2=O)CC1 to decrease its QED value.,CC1CCC(N2C[C@H](C(=O)NCCCn3nc4ccccn4c3=O)CC2=O)CC1,0.7445105157004197
246089,Please optimize the molecule CCOC(=O)c1cccc(NC(=O)Cn2ccc3c(=O)n(C)ccc32)c1 to have a lower QED value.,CCOC(=O)c1cccc(NC(=O)Cn2ccc3c(=O)n(C)ccc32)c1,0.7127500119033454
84876,Modify the molecule COc1ccc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C(=O)[O-])cc1 to increase its QED value.,COc1ccc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C(=O)[O-])cc1,0.7074202621945458
68799,Please optimize the molecule CN(C)c1ccc(NC(=O)c2ccoc2)cn1 to have a lower QED value.,CN(C)c1ccc(NC(=O)c2ccoc2)cn1,0.8772127099669966
220668,Modify the molecule Fc1ccc2c(c1)[C@H](Nc1ncccn1)CCS2 to decrease its QED value.,Fc1ccc2c(c1)[C@H](Nc1ncccn1)CCS2,0.9000600461764211
108342,Modify the molecule N#Cc1ccccc1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O to have a lower QED value.,N#Cc1ccccc1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O,0.8240420986489739
226071,Modify the molecule CCCn1cnc2ccc(Br)cc2c1=O to increase its QED value.,CCCn1cnc2ccc(Br)cc2c1=O,0.8377200881117627
159415,Please optimize the molecule CC[C@H](NC(=O)[C@@H](CC)Oc1cccc(C)c1)c1ccccc1 to have a lower QED value.,CC[C@H](NC(=O)[C@@H](CC)Oc1cccc(C)c1)c1ccccc1,0.8217316861672014
236665,Modify the molecule C[C@]1(C(=O)[O-])[C@H]2CC[C@H](C2)[C@H]1C(=O)[O-] to have a higher QED value.,C[C@]1(C(=O)[O-])[C@H]2CC[C@H](C2)[C@H]1C(=O)[O-],0.5401752818264837
55002,Please optimize the molecule O=[N+]([O-])c1cc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)ccc1Cl to have a lower QED value.,O=[N+]([O-])c1cc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)ccc1Cl,0.38371383648334345
127256,Optimize the molecule CCC[C@@H](C)[C@@H](CC)[NH2+][C@@H]1CCO[C@]2(CCSC2)C1 to have a higher QED value.,CCC[C@@H](C)[C@@H](CC)[NH2+][C@@H]1CCO[C@]2(CCSC2)C1,0.8123119611825635
172947,Optimize the molecule CNS(=O)(=O)CC(=O)NCCc1ccc(-n2cccn2)cc1 to have a higher QED value.,CNS(=O)(=O)CC(=O)NCCc1ccc(-n2cccn2)cc1,0.7548500595700623
143664,Modify the molecule C[C@@H]([NH2+][C@H]1CCCS(=O)(=O)C1)c1cc(F)ccc1O to decrease its QED value.,C[C@@H]([NH2+][C@H]1CCCS(=O)(=O)C1)c1cc(F)ccc1O,0.8612749708355838
14454,Optimize the molecule CC[C@](C)([C@@H](O)C1CCCC1)[NH+]1CCCC1 to have a lower QED value.,CC[C@](C)([C@@H](O)C1CCCC1)[NH+]1CCCC1,0.743700525527206
82982,Please optimize the molecule CCc1ccc(CCNC(=O)N[C@@H]2CCC[C@@]2(C)CO)cc1 to have a lower QED value.,CCc1ccc(CCNC(=O)N[C@@H]2CCC[C@@]2(C)CO)cc1,0.7564026009608351
114478,Optimize the molecule CCS(=O)(=O)CCn1cc(NC(=O)c2ccc(C)c(F)c2)cn1 to have a higher QED value.,CCS(=O)(=O)CCn1cc(NC(=O)c2ccc(C)c(F)c2)cn1,0.8728757723956918
248470,Please modify the molecule COc1ccc(NC(=O)N(C)Cc2ccc(C#N)cc2)cc1 to decrease its QED value.,COc1ccc(NC(=O)N(C)Cc2ccc(C#N)cc2)cc1,0.9413855459233904
31058,Modify the molecule C[C@H]1CCCC[C@@H]1Oc1nc(C(F)(F)F)ccc1C(N)=[NH2+] to have a lower QED value.,C[C@H]1CCCC[C@@H]1Oc1nc(C(F)(F)F)ccc1C(N)=[NH2+],0.6565731961167839
228422,Please optimize the molecule CC(C)[NH+]1CC(=O)N(/N=C/c2ccccc2)[C@H]1c1ccccc1 to have a lower QED value.,CC(C)[NH+]1CC(=O)N(/N=C/c2ccccc2)[C@H]1c1ccccc1,0.8601450780187515
120839,Please modify the molecule C[NH+](C)[C@H]1CCN(c2cc(-c3ccc(F)cc3)nc3ccnn23)C[C@@H]1O to increase its QED value.,C[NH+](C)[C@H]1CCN(c2cc(-c3ccc(F)cc3)nc3ccnn23)C[C@@H]1O,0.7224428039316172
142798,Modify the molecule Cc1ccc(COc2ccc(CBr)nc2)cc1 to have a lower QED value.,Cc1ccc(COc2ccc(CBr)nc2)cc1,0.7981799314490878
92943,Optimize the molecule O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCN1CCOCC1 to have a higher QED value.,O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCN1CCOCC1,0.4478747951348011
131976,Modify the molecule Cn1ncnc1NC(=O)N1CCCN(c2nccs2)CC1 to decrease its QED value.,Cn1ncnc1NC(=O)N1CCCN(c2nccs2)CC1,0.8957429195576498
40087,Modify the molecule C[C@@H](C(=O)N1CCCc2ccccc21)S(=O)(=O)c1nc2ccccc2[n-]1 to have a higher QED value.,C[C@@H](C(=O)N1CCCc2ccccc21)S(=O)(=O)c1nc2ccccc2[n-]1,0.7086698830791012
242946,Modify the molecule COc1cc(N)c(C)c(Br)c1 to have a higher QED value.,COc1cc(N)c(C)c(Br)c1,0.7309468838299761
53681,Optimize the molecule O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCCCC1 to have a higher QED value.,O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCCCC1,0.7992186639360437
239193,Optimize the molecule O=C(Cn1ccc2occc2c1=O)C1CCOCC1 to have a higher QED value.,O=C(Cn1ccc2occc2c1=O)C1CCOCC1,0.8414038267599723
100872,Please optimize the molecule CCn1cc(S(=O)(=O)[N-]c2cc(F)cc(F)c2)cn1 to have a higher QED value.,CCn1cc(S(=O)(=O)[N-]c2cc(F)cc(F)c2)cn1,0.8672109482788815
27522,Modify the molecule COc1ccc(C[NH2+]C[C@@H](C(C)C)N(C)C)cc1F to have a lower QED value.,COc1ccc(C[NH2+]C[C@@H](C(C)C)N(C)C)cc1F,0.8122562897213572
59595,Modify the molecule CC[NH+]1CC[C@H]([NH2+]C2CCC(C[NH+](C)C)CC2)[C@H](C)C1 to decrease its QED value.,CC[NH+]1CC[C@H]([NH2+]C2CCC(C[NH+](C)C)CC2)[C@H](C)C1,0.5517071173031897
7634,Modify the molecule Cn1cc([C@H](O)CNC(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)cn1 to have a lower QED value.,Cn1cc([C@H](O)CNC(=O)N[C@H]2C[C@@H]3CCCc4cccc2c43)cn1,0.7990517276084285
137598,Please optimize the molecule C[C@H](C#N)Oc1ccc([C@H]2NC(=O)c3ccc(Cl)cc3N2)cc1 to have a higher QED value.,C[C@H](C#N)Oc1ccc([C@H]2NC(=O)c3ccc(Cl)cc3N2)cc1,0.9046672392113211
226435,Optimize the molecule CCC[C@@H](C)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 to have a higher QED value.,CCC[C@@H](C)C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1,0.8119663548979446
129767,Modify the molecule O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 to have a lower QED value.,O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,0.7515006084181396
126510,Please optimize the molecule OCC[C@@H](O)c1ccc2c(c1)OCO2 to have a lower QED value.,OCC[C@@H](O)c1ccc2c(c1)OCO2,0.7513875568022302
224948,Modify the molecule O=C(Nc1nnc(C2CC2)s1)C1(n2cnnn2)CCCCC1 to have a lower QED value.,O=C(Nc1nnc(C2CC2)s1)C1(n2cnnn2)CCCCC1,0.9206635548942498
56516,Please modify the molecule CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 to increase its QED value.,CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1,0.7945063061782768
36192,Modify the molecule Cc1cccnc1[C@@H](NC(=O)NC[C@@H](C)CCO)C(C)C to have a lower QED value.,Cc1cccnc1[C@@H](NC(=O)NC[C@@H](C)CCO)C(C)C,0.7224531755679547
2368,Modify the molecule CCn1c(=O)n(-c2cc(Cl)ccc2C)c(=O)c2c3c(sc21)CN(C(C)=O)CC3 to increase its QED value.,CCn1c(=O)n(-c2cc(Cl)ccc2C)c(=O)c2c3c(sc21)CN(C(C)=O)CC3,0.6431778897066436
43099,Optimize the molecule O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)NCCN1CCOCC1 to have a lower QED value.,O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)NCCN1CCOCC1,0.6235040094115288
7521,Optimize the molecule CCOC(=O)c1cccc(N[C@H]2CS[C@@H](C)C2)c1 to have a higher QED value.,CCOC(=O)c1cccc(N[C@H]2CS[C@@H](C)C2)c1,0.8486562491524798
139968,Please optimize the molecule O=C(Cc1c(Cl)cccc1Cl)Nc1nc(C[NH+]2CCCCC2)cs1 to have a lower QED value.,O=C(Cc1c(Cl)cccc1Cl)Nc1nc(C[NH+]2CCCCC2)cs1,0.8305681408151719
175312,Modify the molecule COc1ccc(N2C[C@H](C(=O)Nc3cccc(-n4c(C)c[nH]c4=O)c3)CC2=O)cc1 to increase its QED value.,COc1ccc(N2C[C@H](C(=O)Nc3cccc(-n4c(C)c[nH]c4=O)c3)CC2=O)cc1,0.6803595097667575
2668,Please modify the molecule Cc1cnc(C(C)(C)NC(=O)N[C@H]2C[C@H]2C2CCCCC2)s1 to increase its QED value.,Cc1cnc(C(C)(C)NC(=O)N[C@H]2C[C@H]2C2CCCCC2)s1,0.8818464163667887
130650,Please optimize the molecule CCc1n[nH]c(SCc2ccc(NC(C)=O)cc2)n1 to have a lower QED value.,CCc1n[nH]c(SCc2ccc(NC(C)=O)cc2)n1,0.8235195918015092
4291,Please optimize the molecule COc1cc(/C=C/C(=O)Nc2nnc(Cc3ccccc3)s2)cc2c1OCCO2 to have a lower QED value.,COc1cc(/C=C/C(=O)Nc2nnc(Cc3ccccc3)s2)cc2c1OCCO2,0.6270904345709152
115430,Optimize the molecule Fc1cccc(F)c1N[C@@H]1CCOC2(CCCC2)C1 to have a higher QED value.,Fc1cccc(F)c1N[C@@H]1CCOC2(CCCC2)C1,0.8779473761125811
187380,Modify the molecule C[C@@H]([C@H](C)S(C)(=O)=O)N(C)C(=O)CCCc1c[nH]c2ccccc12 to increase its QED value.,C[C@@H]([C@H](C)S(C)(=O)=O)N(C)C(=O)CCCc1c[nH]c2ccccc12,0.8345775276603986
120768,Please optimize the molecule CC(C)(C)Oc1cc(C(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)ccn1 to have a lower QED value.,CC(C)(C)Oc1cc(C(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)ccn1,0.8175429037114891
154006,Optimize the molecule C=C(OC)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C to have a lower QED value.,C=C(OC)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C,0.600032623927907
142189,Please optimize the molecule C#Cc1cc(F)c(NC(=O)NCC2(CC)CC2)c(F)c1 to have a higher QED value.,C#Cc1cc(F)c(NC(=O)NCC2(CC)CC2)c(F)c1,0.815473516934982
6167,Modify the molecule CSc1ccc(N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)[nH+]n1 to have a higher QED value.,CSc1ccc(N[C@@H]2C[C@@H](C)N(c3ccccc3)C2)[nH+]n1,0.8818046757079148
231381,Please modify the molecule CC(C)[NH+]1CCCN(C(=O)CCNC(=O)/C=C/c2ccco2)CC1 to increase its QED value.,CC(C)[NH+]1CCCN(C(=O)CCNC(=O)/C=C/c2ccco2)CC1,0.7367492040770092
197211,Please modify the molecule C=C(C)c1cccc(C(C)(C)NC(=O)N/N=C/c2ccc(N(C)C)cc2)c1 to increase its QED value.,C=C(C)c1cccc(C(C)(C)NC(=O)N/N=C/c2ccc(N(C)C)cc2)c1,0.591168492949494
244619,Modify the molecule O=C([O-])c1cn(-c2ccccc2)c2c1N=C(O)C[C@@H]2c1cccs1 to increase its QED value.,O=C([O-])c1cn(-c2ccccc2)c2c1N=C(O)C[C@@H]2c1cccs1,0.7978096823143348
124351,Please optimize the molecule O=C(NCCNc1cnc2ccccc2n1)c1c(F)cccc1F to have a lower QED value.,O=C(NCCNc1cnc2ccccc2n1)c1c(F)cccc1F,0.7069058151207045
239523,Modify the molecule CC(C)CCNC(=O)Nc1ccccc1OC(C)C to have a higher QED value.,CC(C)CCNC(=O)Nc1ccccc1OC(C)C,0.8237776304227092
233378,Modify the molecule Cc1cccc([C@H]2CCCN2C(=O)C(=O)Nc2cccnc2N2CCOCC2)c1 to increase its QED value.,Cc1cccc([C@H]2CCCN2C(=O)C(=O)Nc2cccnc2N2CCOCC2)c1,0.8100734024369766
182044,Please optimize the molecule CCC(=O)Nc1c(C)cc(N)cc1C to have a higher QED value.,CCC(=O)Nc1c(C)cc(N)cc1C,0.705868285546622
227489,Please optimize the molecule COc1ccc2sc(OC3CCN(C(=O)c4cc(-c5ccco5)n[nH]4)CC3)nc2c1 to have a higher QED value.,COc1ccc2sc(OC3CCN(C(=O)c4cc(-c5ccco5)n[nH]4)CC3)nc2c1,0.52101855623471
118772,Modify the molecule Cc1cc(C)cc(CN2C(=O)N[C@](C)(c3cccc(C(N)=O)c3)C2=O)c1 to decrease its QED value.,Cc1cc(C)cc(CN2C(=O)N[C@](C)(c3cccc(C(N)=O)c3)C2=O)c1,0.8283966261431374
182198,Optimize the molecule O=c1c2ccccc2nnn1Cc1nc(CCc2ccccc2)no1 to have a lower QED value.,O=c1c2ccccc2nnn1Cc1nc(CCc2ccccc2)no1,0.5551140877395655
73512,Modify the molecule CC(=O)N1CCC(C(=O)Nc2ccc(C)c(Cl)c2)(c2ccccc2)CC1 to decrease its QED value.,CC(=O)N1CCC(C(=O)Nc2ccc(C)c(Cl)c2)(c2ccccc2)CC1,0.8811255660244843
35347,Optimize the molecule O=C(c1ccsc1)N1CCC[C@H]1c1nnc2ccccn12 to have a higher QED value.,O=C(c1ccsc1)N1CCC[C@H]1c1nnc2ccccn12,0.7307345779201425
157544,Modify the molecule COC(C)(C)C[C@H](C)NC(=O)N1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1 to decrease its QED value.,COC(C)(C)C[C@H](C)NC(=O)N1CCC[C@@H](C(=O)Nc2cccc(C)n2)C1,0.7994799551312388
134041,Optimize the molecule CC(C)C[NH+](CC(N)=O)[C@@H]1CCC[C@H](C2CC2)C1 to have a lower QED value.,CC(C)C[NH+](CC(N)=O)[C@@H]1CCC[C@H](C2CC2)C1,0.7282272249801413
19534,Modify the molecule C[C@@H]1CN([C@@H](C[NH3+])c2ccccc2C2CC2)CCO1 to decrease its QED value.,C[C@@H]1CN([C@@H](C[NH3+])c2ccccc2C2CC2)CCO1,0.8934373007528538
198612,Please optimize the molecule CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCC(c3nnc4ccccn34)CC2)C1 to have a lower QED value.,CC(C)(C)OC(=O)N1CC[C@H]([NH+]2CCC(c3nnc4ccccn34)CC2)C1,0.8677996806335802
151926,Please modify the molecule CO[C@@]1(C)C[C@H](Nc2cc(C(F)(F)F)nc3ncnn23)C1(C)C to decrease its QED value.,CO[C@@]1(C)C[C@H](Nc2cc(C(F)(F)F)nc3ncnn23)C1(C)C,0.9379377221952069
229318,Modify the molecule O=C1N/C(=N\N=C\c2cccc(Cl)c2)S[C@H]1Cc1ccccc1 to decrease its QED value.,O=C1N/C(=N\N=C\c2cccc(Cl)c2)S[C@H]1Cc1ccccc1,0.6819677418109609
198452,Modify the molecule CC1(C)CN(C(=O)[C@@H]2Cc3ccccc3O2)CCO1 to increase its QED value.,CC1(C)CN(C(=O)[C@@H]2Cc3ccccc3O2)CCO1,0.7709577449019007
227553,Optimize the molecule O=C(C1CC1)N1CCC[C@@H](CNc2ccnc(C(F)(F)F)n2)C1 to have a lower QED value.,O=C(C1CC1)N1CCC[C@@H](CNc2ccnc(C(F)(F)F)n2)C1,0.9227668564657774
137861,Modify the molecule COc1ccc2c(c1)OC[C@@H](CNC(=O)N1CCOCC1)C2 to have a lower QED value.,COc1ccc2c(c1)OC[C@@H](CNC(=O)N1CCOCC1)C2,0.9139519824426251
59869,Please modify the molecule CCn1c(=O)oc2cc(NS(=O)(=O)c3ccc(CC(C)C)cc3)ccc21 to increase its QED value.,CCn1c(=O)oc2cc(NS(=O)(=O)c3ccc(CC(C)C)cc3)ccc21,0.7144912708933463
52110,Optimize the molecule COc1ccc(-c2noc(Cn3c(=O)n(Cc4ccco4)c(=O)c4ccccc43)n2)c(OC)c1 to have a higher QED value.,COc1ccc(-c2noc(Cn3c(=O)n(Cc4ccco4)c(=O)c4ccccc43)n2)c(OC)c1,0.3642024739305319
207030,Optimize the molecule CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)nnc12 to have a lower QED value.,CCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)nnc12,0.40446959895777995
158700,Modify the molecule COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[C@H](O)c2ccccc2)c1 to increase its QED value.,COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[C@H](O)c2ccccc2)c1,0.8616658927766137
170997,Please optimize the molecule COc1ccc2nc(CC(=O)C(F)(F)F)sc2c1 to have a higher QED value.,COc1ccc2nc(CC(=O)C(F)(F)F)sc2c1,0.8640847079655736
68359,Modify the molecule Cc1ccc2cccc(Oc3ncnc(NNC(=O)c4ccc(Cl)cc4)c3[N+](=O)[O-])c2n1 to have a higher QED value.,Cc1ccc2cccc(Oc3ncnc(NNC(=O)c4ccc(Cl)cc4)c3[N+](=O)[O-])c2n1,0.3250743529952788
75390,Please optimize the molecule CCn1c(C)nc2cc(C(=O)N3CCC(c4cc5nccnc5[nH]4)CC3)ccc21 to have a higher QED value.,CCn1c(C)nc2cc(C(=O)N3CCC(c4cc5nccnc5[nH]4)CC3)ccc21,0.5808615572513548
165086,Please optimize the molecule Cn1cc(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccccc21 to have a lower QED value.,Cn1cc(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)c2ccccc21,0.7024938313473928
167812,Modify the molecule O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ccc2c(c1)OCCO2 to have a higher QED value.,O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1ccc2c(c1)OCCO2,0.6399504795958707
60238,Modify the molecule C[C@H]1CC(C(=O)NCCc2n[nH]c(=S)n2C2CC2)C[C@@H](C)O1 to increase its QED value.,C[C@H]1CC(C(=O)NCCc2n[nH]c(=S)n2C2CC2)C[C@@H](C)O1,0.8141033867127346
113096,Modify the molecule COc1ccc(OC)c2sc(NC(=O)c3ccccc3Br)nc12 to increase its QED value.,COc1ccc(OC)c2sc(NC(=O)c3ccccc3Br)nc12,0.7170614362829065
48619,Please optimize the molecule Cc1noc(-c2ccccc2C(=O)NC[C@](C)(O)c2ccc(F)cc2)n1 to have a lower QED value.,Cc1noc(-c2ccccc2C(=O)NC[C@](C)(O)c2ccc(F)cc2)n1,0.7346852317242584
84234,Optimize the molecule OCC[C@@H](O)C1CC[NH+](Cc2ccccc2)CC1 to have a higher QED value.,OCC[C@@H](O)C1CC[NH+](Cc2ccccc2)CC1,0.7001055612711888
34933,Modify the molecule CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(Br)cc2)Oc2ccccc21 to decrease its QED value.,CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(Br)cc2)Oc2ccccc21,0.820707007171761
48874,Optimize the molecule O=C(NCc1ccccc1CN1CCCC1=O)N[C@@H]1CCCC[C@H]1CO to have a higher QED value.,O=C(NCc1ccccc1CN1CCCC1=O)N[C@@H]1CCCC[C@H]1CO,0.7279283182878241
38803,Modify the molecule C[NH+](C)[C@H]1CC[C@@H]([NH2+][C@@H]2CCc3ccccc32)C1 to increase its QED value.,C[NH+](C)[C@H]1CC[C@@H]([NH2+][C@@H]2CCc3ccccc32)C1,0.7656000142554701
158445,Please modify the molecule O=C(CCn1cc([N+](=O)[O-])ccc1=O)N[C@@H]1CCCc2ccccc21 to decrease its QED value.,O=C(CCn1cc([N+](=O)[O-])ccc1=O)N[C@@H]1CCCc2ccccc21,0.6669479219668865
153058,Modify the molecule Cc1cc(C)c(C[NH3+])c(N2C[C@H]3CCC[NH+]3C[C@@H]2C)[nH+]1 to increase its QED value.,Cc1cc(C)c(C[NH3+])c(N2C[C@H]3CCC[NH+]3C[C@@H]2C)[nH+]1,0.7242783982962083
881,Please optimize the molecule COc1c(C)cnc(CNC(=O)Nc2ccc(N(C)C)cc2)c1C to have a lower QED value.,COc1c(C)cnc(CNC(=O)Nc2ccc(N(C)C)cc2)c1C,0.8849714367147047
194642,Modify the molecule COc1ccc(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)cc1Cl to have a lower QED value.,COc1ccc(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)cc1Cl,0.7946824664412879
142667,Modify the molecule O=C(NCc1cccc(OCC(F)F)n1)[C@@H]1COCCO1 to have a lower QED value.,O=C(NCc1cccc(OCC(F)F)n1)[C@@H]1COCCO1,0.8398394844684883
6693,Optimize the molecule C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1cccnc1 to have a lower QED value.,C(=C(c1nc2ccccc2s1)c1nc2ccccc2s1)c1cccnc1,0.3968110918408876
223445,Please optimize the molecule CC(C)CN1C(=O)N[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C1=O to have a higher QED value.,CC(C)CN1C(=O)N[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C1=O,0.6362476425973451
7004,Modify the molecule CN(CCOCC1CC1)C(=O)c1cnn2c(-c3ccccc3)ccnc12 to decrease its QED value.,CN(CCOCC1CC1)C(=O)c1cnn2c(-c3ccccc3)ccnc12,0.6149112812770889
55625,Optimize the molecule CC(C)Oc1cccc([C@@H]2CCC[C@H]2O)c1 to have a higher QED value.,CC(C)Oc1cccc([C@@H]2CCC[C@H]2O)c1,0.8477838737234314
5288,Modify the molecule COCCn1cc(NC(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)cn1 to have a lower QED value.,COCCn1cc(NC(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)cn1,0.775328403523069
185189,Modify the molecule Cc1ccc2c(Cn3ccnc3S(C)(=O)=O)cc(=O)oc2c1C to decrease its QED value.,Cc1ccc2c(Cn3ccnc3S(C)(=O)=O)cc(=O)oc2c1C,0.6857119234693027
64541,Optimize the molecule CCc1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1 to have a higher QED value.,CCc1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1,0.5996123171729171
60964,Please optimize the molecule CCC[NH+](CC(C)(C)C[NH3+])[C@H]1CCCOC1 to have a higher QED value.,CCC[NH+](CC(C)(C)C[NH3+])[C@H]1CCCOC1,0.6478396865224153
46170,Modify the molecule O=C(CCCOc1cccnc1)N1CCC[C@H](CN2CCOCC2)C1 to increase its QED value.,O=C(CCCOc1cccnc1)N1CCC[C@H](CN2CCOCC2)C1,0.7043336073838228
75403,Please optimize the molecule CC1CCN(C(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)CC1 to have a lower QED value.,CC1CCN(C(=O)N[C@@H]2C=C[C@H](C(=O)[O-])C2)CC1,0.7085936177185013
182823,Please modify the molecule COc1cc(F)cc(CNC(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c1 to increase its QED value.,COc1cc(F)cc(CNC(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c1,0.7669259098792124
15118,Please modify the molecule CC[C@H]1CCCC[C@@H]1Oc1ccc(S(C)(=O)=O)cc1N to increase its QED value.,CC[C@H]1CCCC[C@@H]1Oc1ccc(S(C)(=O)=O)cc1N,0.8672954288311494
163688,Modify the molecule C[NH+](CCCN1C(=O)NC(C)(C)C1=O)[C@@H]1CCCN(c2ccccc2)C1 to decrease its QED value.,C[NH+](CCCN1C(=O)NC(C)(C)C1=O)[C@@H]1CCCN(c2ccccc2)C1,0.7420026146891353
104088,Please modify the molecule C[C@H]1Cc2ccccc2N1CC(=O)NCc1ccco1 to decrease its QED value.,C[C@H]1Cc2ccccc2N1CC(=O)NCc1ccco1,0.9272429452926239
109559,Please modify the molecule Cc1cscc1C(=O)Nc1cc2c(cc1N)OCO2 to decrease its QED value.,Cc1cscc1C(=O)Nc1cc2c(cc1N)OCO2,0.8268748274592186
166236,Modify the molecule O=C(CSc1nnc2n1CCCCC2)NCc1cccc(C(=O)NC2CC2)c1 to have a higher QED value.,O=C(CSc1nnc2n1CCCCC2)NCc1cccc(C(=O)NC2CC2)c1,0.6976765839261093
54897,Modify the molecule Cc1nn(C)cc1C[NH+]1CCN(c2c(N)cccc2Cl)CC1 to have a higher QED value.,Cc1nn(C)cc1C[NH+]1CCN(c2c(N)cccc2Cl)CC1,0.8251959687087791
13299,Modify the molecule CC(C)(C)N1C[C@@H]([NH2+]Cc2c(F)cccc2F)CC1=O to have a higher QED value.,CC(C)(C)N1C[C@@H]([NH2+]Cc2c(F)cccc2F)CC1=O,0.8949277704589333
167662,Please modify the molecule O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3F)cnc2c1 to increase its QED value.,O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3F)cnc2c1,0.6045584668402881
103409,Modify the molecule [NH3+]C[C@H]1CCCC[C@H]1N1C(=O)CCCC1=O to increase its QED value.,[NH3+]C[C@H]1CCCC[C@H]1N1C(=O)CCCC1=O,0.6880677861889687
44628,Please optimize the molecule CCC[NH+]1CC[C@@H](CNC(=O)CSc2nnnn2C)C1 to have a higher QED value.,CCC[NH+]1CC[C@@H](CNC(=O)CSc2nnnn2C)C1,0.6142644798410448
216279,Modify the molecule CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21 to decrease its QED value.,CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21,0.6633102254877857
78733,Modify the molecule CC(C)C[NH+]1CCC(NC(=O)Nc2cccc(CC[NH+]3CCCC3)c2)CC1 to have a lower QED value.,CC(C)C[NH+]1CCC(NC(=O)Nc2cccc(CC[NH+]3CCCC3)c2)CC1,0.5589183210751816
37992,Please modify the molecule Cc1nc(C(C)C)sc1[C@H](C)[NH2+]CCCC(=O)N1Cc2ccccc2C1 to decrease its QED value.,Cc1nc(C(C)C)sc1[C@H](C)[NH2+]CCCC(=O)N1Cc2ccccc2C1,0.7561508998961934
211048,Optimize the molecule CC(C)[C@@H](C(=O)NC1CCN(C(=O)c2ccco2)CC1)c1ccccc1 to have a lower QED value.,CC(C)[C@@H](C(=O)NC1CCN(C(=O)c2ccco2)CC1)c1ccccc1,0.8945525055068831
212191,Optimize the molecule CC(C)(CNC(=O)N(Cc1ccccc1)Cc1ccco1)c1ccncc1 to have a higher QED value.,CC(C)(CNC(=O)N(Cc1ccccc1)Cc1ccco1)c1ccncc1,0.6782451851770483
232603,Please optimize the molecule C[C@H]1CCCC[C@@H]1NC(=O)C[NH+](C)Cc1ccc(F)c(F)c1 to have a higher QED value.,C[C@H]1CCCC[C@@H]1NC(=O)C[NH+](C)Cc1ccc(F)c(F)c1,0.852106053372333
81660,Please optimize the molecule O=C(Cn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O)N1CCCc2ccccc21 to have a lower QED value.,O=C(Cn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O)N1CCCc2ccccc21,0.5082178244575385
116337,Please optimize the molecule COC(=O)c1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)c1 to have a higher QED value.,COC(=O)c1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)c1,0.7139702033100309
83867,Modify the molecule C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2OC)n(C)c1=O to decrease its QED value.,C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2OC)n(C)c1=O,0.6466763141842863
50323,Modify the molecule COc1ccc2c(c1)[C@@]1(CC2)NC(=O)N(Cc2ncoc2C(C)C)C1=O to increase its QED value.,COc1ccc2c(c1)[C@@]1(CC2)NC(=O)N(Cc2ncoc2C(C)C)C1=O,0.8525970162609241
143275,Modify the molecule O[C@@H](CN[C@H]1CC[NH+](Cc2ccccc2)C1)Cc1ccccc1 to have a higher QED value.,O[C@@H](CN[C@H]1CC[NH+](Cc2ccccc2)C1)Cc1ccccc1,0.7145034959031648
175765,Modify the molecule O=C(Cn1ccc(=O)c2ccccc21)N[C@@H]1c2ccccc2C[C@@H]1O to have a lower QED value.,O=C(Cn1ccc(=O)c2ccccc21)N[C@@H]1c2ccccc2C[C@@H]1O,0.7668492048663416
63581,Optimize the molecule NC(=O)C[C@@H](NC(=O)Cn1cnc2ccccc21)C(=O)[O-] to have a lower QED value.,NC(=O)C[C@@H](NC(=O)Cn1cnc2ccccc21)C(=O)[O-],0.6441044405170878
131118,Please modify the molecule COC[C@@H](C)NC(=O)C[C@@H](O)c1ccccc1 to increase its QED value.,COC[C@@H](C)NC(=O)C[C@@H](O)c1ccccc1,0.7828094331547516
87455,Modify the molecule Cn1c(C[C@@](C)(O)c2cccc(Cl)c2)nc2ccccc21 to increase its QED value.,Cn1c(C[C@@](C)(O)c2cccc(Cl)c2)nc2ccccc21,0.8011161818731403
159972,Please optimize the molecule C=C[C@@H](C)[NH+]1CCCC[C@@H]1[C@@H]1CCCCC1=O to have a higher QED value.,C=C[C@@H](C)[NH+]1CCCC[C@@H]1[C@@H]1CCCCC1=O,0.7408941161406452
167263,Please modify the molecule Cc1nc(C)c(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1 to increase its QED value.,Cc1nc(C)c(C#N)c(SCc2nnc(-c3ccc(Cl)cc3)o2)n1,0.5152972162114796
220389,Optimize the molecule COc1cc(C[NH2+]Cc2c[nH]nc2C)cc(OC)c1O to have a higher QED value.,COc1cc(C[NH2+]Cc2c[nH]nc2C)cc(OC)c1O,0.7261801771538045
53211,Modify the molecule COCc1nc(C)cc(Oc2ccc(OCc3nc(C)no3)cc2)n1 to have a higher QED value.,COCc1nc(C)cc(Oc2ccc(OCc3nc(C)no3)cc2)n1,0.6468127476778758
144738,Modify the molecule Cc1ccc(-n2c(SCc3nc(N)nc(N)n3)nnc2-c2ccccc2)cc1C to increase its QED value.,Cc1ccc(-n2c(SCc3nc(N)nc(N)n3)nnc2-c2ccccc2)cc1C,0.4864219325500177
102607,Optimize the molecule CCC[C@H]([NH3+])c1ccn(CCO)c1 to have a lower QED value.,CCC[C@H]([NH3+])c1ccn(CCO)c1,0.6884163566388302
66244,Modify the molecule CCOCCn1cc([N+](=O)[O-])cn1 to increase its QED value.,CCOCCn1cc([N+](=O)[O-])cn1,0.3866841238166334
117818,Modify the molecule CCC[C@H](C)NC(=O)[C@@H](C)Sc1nc(-c2cccs2)n[nH]1 to have a higher QED value.,CCC[C@H](C)NC(=O)[C@@H](C)Sc1nc(-c2cccs2)n[nH]1,0.7665440247230386
105651,Modify the molecule COc1cc2ncn(Cc3cnn(-c4ccccc4OC)c3)c(=O)c2cc1OC to decrease its QED value.,COc1cc2ncn(Cc3cnn(-c4ccccc4OC)c3)c(=O)c2cc1OC,0.5018911296889801
118344,Optimize the molecule COC(=O)N[C@@H](C)C1=N[C@H](c2ccccc2)c2ccccc2NC1=O to have a lower QED value.,COC(=O)N[C@@H](C)C1=N[C@H](c2ccccc2)c2ccccc2NC1=O,0.9035910288121871
209817,Optimize the molecule C=CCN(CC=C)C(=O)c1ccccc1C(=O)c1ccccc1 to have a lower QED value.,C=CCN(CC=C)C(=O)c1ccccc1C(=O)c1ccccc1,0.5771518471736481
129628,Modify the molecule CC(C)c1nc(COc2c(F)cc(C(=O)[O-])cc2F)no1 to have a higher QED value.,CC(C)c1nc(COc2c(F)cc(C(=O)[O-])cc2F)no1,0.8288210284800807
83819,Modify the molecule C[NH+]1CCC(C[NH+](C)CCOc2cccc(Br)c2)CC1 to increase its QED value.,C[NH+]1CCC(C[NH+](C)CCOc2cccc(Br)c2)CC1,0.7588663106385329
127296,Please modify the molecule Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl to decrease its QED value.,Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl,0.9073935234208491
99069,Modify the molecule Cc1nccn1-c1cc(NCCNC(=O)Nc2ccc3ccccc3c2)ncn1 to decrease its QED value.,Cc1nccn1-c1cc(NCCNC(=O)Nc2ccc3ccccc3c2)ncn1,0.4409532640021305
44627,Optimize the molecule COc1ccccc1NC(=O)/C(C#N)=C/c1sccc1C to have a higher QED value.,COc1ccccc1NC(=O)/C(C#N)=C/c1sccc1C,0.6925192096249791
7671,Please optimize the molecule COc1cc([C@H](C)CC(C)=O)ccc1Cl to have a lower QED value.,COc1cc([C@H](C)CC(C)=O)ccc1Cl,0.7864253874787831
177948,Modify the molecule CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1 to decrease its QED value.,CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1,0.7754246592552038
183828,Please optimize the molecule C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc[n+]1Cc1ccccc1 to have a lower QED value.,C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc[n+]1Cc1ccccc1,0.880532475475023
117080,Optimize the molecule CCN1C(=O)c2cc(NC(=O)c3cccc(OC)c3OC)ccc2Oc2ccccc21 to have a higher QED value.,CCN1C(=O)c2cc(NC(=O)c3cccc(OC)c3OC)ccc2Oc2ccccc21,0.6483097901282479
96271,Optimize the molecule CS(=O)(=O)[N-]c1ccc(OCC/[NH+]=C/c2ccccc2O)cc1 to have a lower QED value.,CS(=O)(=O)[N-]c1ccc(OCC/[NH+]=C/c2ccccc2O)cc1,0.5820829442341019
73893,Please optimize the molecule CNC(=O)CCc1ccc(NC(=O)COc2ccc(C)cc2C)cc1 to have a higher QED value.,CNC(=O)CCc1ccc(NC(=O)COc2ccc(C)cc2C)cc1,0.8140888444415074
84239,Modify the molecule CCCNc1cccc(Cn2cc[nH+]c2C(C)C)n1 to have a higher QED value.,CCCNc1cccc(Cn2cc[nH+]c2C(C)C)n1,0.8665018645949364
187843,Optimize the molecule Cc1cccc(CCNC(=O)c2cn(C)nc2C(C)(C)C)c1 to have a lower QED value.,Cc1cccc(CCNC(=O)c2cn(C)nc2C(C)(C)C)c1,0.943117142265408
141341,Optimize the molecule CCC1(CC)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O to have a lower QED value.,CCC1(CC)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O,0.6474741440663719
135384,Modify the molecule CC[NH2+]CCSCc1cc(C)cc(C)c1 to have a higher QED value.,CC[NH2+]CCSCc1cc(C)cc(C)c1,0.7323285076807444
241489,Please modify the molecule C[C@H]1C[C@H](C)CN(C(=O)NCc2nccn2Cc2ccccc2)C1 to increase its QED value.,C[C@H]1C[C@H](C)CN(C(=O)NCc2nccn2Cc2ccccc2)C1,0.938322862079328
48172,Modify the molecule Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 to have a higher QED value.,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,0.492144822169939
95799,Modify the molecule O=C(NC[C@@H]1CC[NH+](Cc2nc3ccccc3[nH]2)C1)c1ccncn1 to have a lower QED value.,O=C(NC[C@@H]1CC[NH+](Cc2nc3ccccc3[nH]2)C1)c1ccncn1,0.6200526473452644
88654,Please optimize the molecule O=C(NC1CC[NH+](Cc2ccccn2)CC1)c1cn(Cc2ccccc2)nc1-c1cccs1 to have a higher QED value.,O=C(NC1CC[NH+](Cc2ccccn2)CC1)c1cn(Cc2ccccc2)nc1-c1cccs1,0.4475203053921738
169335,Optimize the molecule O=C(CCc1nc(-c2cccnc2)no1)N1CCCCc2ccccc21 to have a higher QED value.,O=C(CCc1nc(-c2cccnc2)no1)N1CCCCc2ccccc21,0.7221272576263726
216726,Modify the molecule C[C@H](CO)N(C)C(=O)NC[C@H]1CCCN(c2ncccn2)C1 to increase its QED value.,C[C@H](CO)N(C)C(=O)NC[C@H]1CCCN(c2ncccn2)C1,0.8373273920905502
143710,Modify the molecule Cn1ncnc1/N=C(\[O-])N(CCO)Cc1ccsc1 to increase its QED value.,Cn1ncnc1/N=C(\[O-])N(CCO)Cc1ccsc1,0.6007083025619828
132622,Please optimize the molecule O=C(CC[NH+]1CCC(C[NH+]2CCCC2)CC1)NC1CCCCC1 to have a lower QED value.,O=C(CC[NH+]1CCC(C[NH+]2CCCC2)CC1)NC1CCCCC1,0.6222295387865743
169014,Please modify the molecule Cc1cnc(CCNC(=O)N2c3ccccc3C[C@@H]2C)s1 to decrease its QED value.,Cc1cnc(CCNC(=O)N2c3ccccc3C[C@@H]2C)s1,0.9462535153222613
228991,Modify the molecule CCN(CC)C(=O)Oc1cccc(Br)c1 to decrease its QED value.,CCN(CC)C(=O)Oc1cccc(Br)c1,0.8445502786329475
88229,Modify the molecule O=C(CNC(=O)c1cnc2nccn2c1[O-])Nc1ccc2c(c1)CCC2 to have a lower QED value.,O=C(CNC(=O)c1cnc2nccn2c1[O-])Nc1ccc2c(c1)CCC2,0.7179016297766699
196779,Please modify the molecule COc1cccc(S(=O)(=O)NC[C@@](C)(O)c2ccc3c(c2)OCO3)c1 to increase its QED value.,COc1cccc(S(=O)(=O)NC[C@@](C)(O)c2ccc3c(c2)OCO3)c1,0.8077415223307939
248104,Please modify the molecule CC(C)C[C@@H](C[NH3+])C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12 to decrease its QED value.,CC(C)C[C@@H](C[NH3+])C(=O)N[C@@H]1CC[NH+]2CCCC[C@H]12,0.6021708039379629
248594,Please optimize the molecule CN(Cc1ccccc1F)C(=O)C[NH+]1CCCN(CC(F)F)CC1 to have a higher QED value.,CN(Cc1ccccc1F)C(=O)C[NH+]1CCCN(CC(F)F)CC1,0.8203658239790045
185865,Modify the molecule CC(C)(C)c1cc(NC(=O)NCc2cccnc2)n(C(C)(C)C)n1 to decrease its QED value.,CC(C)(C)c1cc(NC(=O)NCc2cccnc2)n(C(C)(C)C)n1,0.9025731635145677
24944,Please modify the molecule CN1CC(=O)N2CCN(Cc3nc4ccc(F)cc4[nH]3)C[C@H]2C1=O to decrease its QED value.,CN1CC(=O)N2CCN(Cc3nc4ccc(F)cc4[nH]3)C[C@H]2C1=O,0.8524791873839243
215024,Modify the molecule C[C@@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)Nc1ccccc1C(N)=O to decrease its QED value.,C[C@@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)Nc1ccccc1C(N)=O,0.6096959904005278
67643,Please modify the molecule O=C([O-])[C@@H]1[NH2+]CCc2[nH]c(-c3ccc(N4CC[NH2+]CC4)cc3)nc21 to decrease its QED value.,O=C([O-])[C@@H]1[NH2+]CCc2[nH]c(-c3ccc(N4CC[NH2+]CC4)cc3)nc21,0.5731431690008608
43658,Optimize the molecule Cc1ccc([C@@H]2CSCCN2Cc2nc(-c3ccsc3)no2)o1 to have a lower QED value.,Cc1ccc([C@@H]2CSCCN2Cc2nc(-c3ccsc3)no2)o1,0.7111705576058499
199168,Modify the molecule O=C(C[C@@H]1CCCO1)N1CCC[C@@H](n2cncn2)C1 to have a lower QED value.,O=C(C[C@@H]1CCCO1)N1CCC[C@@H](n2cncn2)C1,0.8172261551302001
29741,Please modify the molecule CC[C@H](C)C(=O)Nc1cccc(CNC(=O)c2cc(C#N)cn2C)c1 to increase its QED value.,CC[C@H](C)C(=O)Nc1cccc(CNC(=O)c2cc(C#N)cn2C)c1,0.8488618761438509
167407,Optimize the molecule CC(=O)c1cc2cc(C(=O)Nc3ccc4c(c3)OCCO4)cnc2[nH]1 to have a lower QED value.,CC(=O)c1cc2cc(C(=O)Nc3ccc4c(c3)OCCO4)cnc2[nH]1,0.7169318164763259
82677,Modify the molecule CCOC(=O)c1ccc(C(=O)c2cccnc2Cl)s1 to have a higher QED value.,CCOC(=O)c1ccc(C(=O)c2cccnc2Cl)s1,0.4936221132916452
244955,Modify the molecule CC(C)(O)CC[NH2+]Cc1cccc2c1OCO2 to increase its QED value.,CC(C)(O)CC[NH2+]Cc1cccc2c1OCO2,0.7401649940306853
173654,Modify the molecule Cc1ccccc1CCn1c(CCl)nc2c(C)nn(C)c21 to decrease its QED value.,Cc1ccccc1CCn1c(CCl)nc2c(C)nn(C)c21,0.6927589839098762
61032,Please optimize the molecule CN(CCC#N)C(=O)CC[NH+]1CCC(c2nc(C(F)(F)F)c[nH]2)CC1 to have a higher QED value.,CN(CCC#N)C(=O)CC[NH+]1CCC(c2nc(C(F)(F)F)c[nH]2)CC1,0.7950135201388179
55077,Please modify the molecule CCC[NH2+][C@H](C)c1ccc(O[C@H]2CCC[C@H](C)C2)cc1 to decrease its QED value.,CCC[NH2+][C@H](C)c1ccc(O[C@H]2CCC[C@H](C)C2)cc1,0.8424416885130903
102590,Modify the molecule CCCCN(C)c1ncnc(Oc2cccc3cccnc23)c1N to have a lower QED value.,CCCCN(C)c1ncnc(Oc2cccc3cccnc23)c1N,0.7460929169901307
46419,Please modify the molecule CN(C(=O)c1ccncc1Cl)c1cccc(N)c1 to decrease its QED value.,CN(C(=O)c1ccncc1Cl)c1cccc(N)c1,0.8456055919834338
14860,Modify the molecule C[NH2+][C@H](c1cc(OC)cc(OC)c1)[C@@H](C)c1ccccn1 to have a lower QED value.,C[NH2+][C@H](c1cc(OC)cc(OC)c1)[C@@H](C)c1ccccn1,0.8852247671443118
15561,Modify the molecule c1ccc(C[NH+]2CCN(CCOc3ccc4ccccc4c3)CC2)cc1 to have a lower QED value.,c1ccc(C[NH+]2CCN(CCOc3ccc4ccccc4c3)CC2)cc1,0.7382065146175812
116674,Optimize the molecule C[C@H](CNC(=O)[C@@H]1CCCN1C(=O)c1ccco1)N1CCc2ccccc21 to have a higher QED value.,C[C@H](CNC(=O)[C@@H]1CCCN1C(=O)c1ccco1)N1CCc2ccccc21,0.8816074655775893
236169,Modify the molecule CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)CC1 to increase its QED value.,CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)CC1,0.6928660080433494
47567,Optimize the molecule C[C@H](NC(=O)[C@H](C)[NH+]1CCC[C@H](c2ncc[nH]2)C1)c1ccccc1 to have a lower QED value.,C[C@H](NC(=O)[C@H](C)[NH+]1CCC[C@H](c2ncc[nH]2)C1)c1ccccc1,0.7780477535351571
22567,Optimize the molecule N#Cc1ccc(COC(=O)c2nn(-c3ccccc3F)cc2Br)cc1 to have a higher QED value.,N#Cc1ccc(COC(=O)c2nn(-c3ccccc3F)cc2Br)cc1,0.6212439270695682
245143,Optimize the molecule C[C@@H]1CN(S(=O)(=O)N2CCC(OCc3ccc(F)cc3)CC2)CCO1 to have a higher QED value.,C[C@@H]1CN(S(=O)(=O)N2CCC(OCc3ccc(F)cc3)CC2)CCO1,0.7904955360069422
189384,Please modify the molecule COc1ccc([C@H]2O[C@@H]2C(=O)[O-])cc1Oc1ccccc1 to increase its QED value.,COc1ccc([C@H]2O[C@@H]2C(=O)[O-])cc1Oc1ccccc1,0.781519408001811
48343,Please modify the molecule O=C(N/N=C/[C@@H]1C=NN=C1c1ccccc1)c1ccc2ccccc2c1 to increase its QED value.,O=C(N/N=C/[C@@H]1C=NN=C1c1ccccc1)c1ccc2ccccc2c1,0.5715056382227086
41833,Optimize the molecule C[C@H](NC(=O)N[C@H]1CCC[C@@H]1CO)c1noc(Cc2ccccc2)n1 to have a higher QED value.,C[C@H](NC(=O)N[C@H]1CCC[C@@H]1CO)c1noc(Cc2ccccc2)n1,0.7456344933464268
24987,Please optimize the molecule C[C@H](C(=O)N1CCCC[C@H]1CCc1ccccc1)C1CCOCC1 to have a higher QED value.,C[C@H](C(=O)N1CCCC[C@H]1CCc1ccccc1)C1CCOCC1,0.8150061131630053
228373,Modify the molecule Cn1nc(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c2ccccc2c1=O to decrease its QED value.,Cn1nc(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c2ccccc2c1=O,0.6697820382106375
82511,Modify the molecule O=[S@@](c1cc(Cl)cc(Cl)c1)C1CC[NH2+]CC1 to increase its QED value.,O=[S@@](c1cc(Cl)cc(Cl)c1)C1CC[NH2+]CC1,0.8800540426808959
59629,Modify the molecule COc1cccc(N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)c1 to decrease its QED value.,COc1cccc(N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)c1,0.9219780680044446
95722,Please modify the molecule C[C@@H]1CN(C(=O)c2ccn(-c3ccc(Cl)c(Cl)c3)n2)C[C@@H](c2ccccc2)O1 to increase its QED value.,C[C@@H]1CN(C(=O)c2ccn(-c3ccc(Cl)c(Cl)c3)n2)C[C@@H](c2ccccc2)O1,0.6175235764527974
217482,Optimize the molecule Cc1ccccc1C[C@H]1CN2CCC[C@H]2C[NH2+]1 to have a higher QED value.,Cc1ccccc1C[C@H]1CN2CCC[C@H]2C[NH2+]1,0.8030840346303036
49949,Modify the molecule NC(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1 to have a lower QED value.,NC(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1,0.8450432704194437
16304,Modify the molecule COc1ccc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)cc1 to have a higher QED value.,COc1ccc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)cc1,0.6998443360782679
93620,Please optimize the molecule COC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(N)=O)o2)cc1 to have a lower QED value.,COC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(N)=O)o2)cc1,0.5281040207917037
44315,Modify the molecule CCc1ccc(N2C(=O)C[NH+]([C@@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 to increase its QED value.,CCc1ccc(N2C(=O)C[NH+]([C@@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1,0.8457660016636787
205206,Modify the molecule Cc1nc2cc(NC(=O)C(=O)NCC3(C)CCC3)ccc2o1 to increase its QED value.,Cc1nc2cc(NC(=O)C(=O)NCC3(C)CCC3)ccc2o1,0.852484374480101
139830,Modify the molecule CC[NH+](C)CC(=O)NCc1ccccc1Cn1cccn1 to decrease its QED value.,CC[NH+](C)CC(=O)NCc1ccccc1Cn1cccn1,0.7577632247510325
142326,Please modify the molecule [NH3+][C@@H]1CC[C@@H](Nc2cc(Cl)ccc2-n2cncn2)C1 to decrease its QED value.,[NH3+][C@@H]1CC[C@@H](Nc2cc(Cl)ccc2-n2cncn2)C1,0.8937260558238066
208506,Modify the molecule O=C1C[C@@H](C(=O)N2CCCc3ccccc32)CN1CCc1ccc(F)cc1 to decrease its QED value.,O=C1C[C@@H](C(=O)N2CCCc3ccccc32)CN1CCc1ccc(F)cc1,0.8338001893693856
245831,Please modify the molecule NS(=O)(=O)NC[C@H]1CCCN(c2ccc([N+](=O)[O-])c3cccnc23)C1 to decrease its QED value.,NS(=O)(=O)NC[C@H]1CCCN(c2ccc([N+](=O)[O-])c3cccnc23)C1,0.603408161557942
149834,Please optimize the molecule C[C@H](CCC(C)(C)C)NC(=O)C(=O)Nc1cccc(Cl)c1F to have a lower QED value.,C[C@H](CCC(C)(C)C)NC(=O)C(=O)Nc1cccc(Cl)c1F,0.826949218910787
5610,Modify the molecule Cc1[nH+]ccn1CCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-n2cccn2)cc1 to have a higher QED value.,Cc1[nH+]ccn1CCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-n2cccn2)cc1,0.6930394598885369
202866,Please modify the molecule Cc1cnc(CNC(=O)N2C[C@H]3[C@@H](C2)C3(C)C)s1 to decrease its QED value.,Cc1cnc(CNC(=O)N2C[C@H]3[C@@H](C2)C3(C)C)s1,0.8911278062661805
78562,Optimize the molecule COCc1c(C(=O)N(C)C[C@@H]2CCC[NH+](C)C2)cnn1-c1ncc(C)c(-c2cccs2)n1 to have a lower QED value.,COCc1c(C(=O)N(C)C[C@@H]2CCC[NH+](C)C2)cnn1-c1ncc(C)c(-c2cccs2)n1,0.5883514138803295
184248,Please optimize the molecule CCCCCN1C[C@@H](C(=O)NC2CCCCC2)CC1=O to have a higher QED value.,CCCCCN1C[C@@H](C(=O)NC2CCCCC2)CC1=O,0.7598834877385192
119428,Modify the molecule CCn1c([O-])c2ccc(C(=O)Nc3ccccc3-n3cncn3)cc2nc1=S to have a lower QED value.,CCn1c([O-])c2ccc(C(=O)Nc3ccccc3-n3cncn3)cc2nc1=S,0.5369554417044723
101882,Modify the molecule Cc1ccc(F)c(-c2ccc(C(=O)[O-])cc2C)c1 to have a lower QED value.,Cc1ccc(F)c(-c2ccc(C(=O)[O-])cc2C)c1,0.8125044807876062
174418,Please modify the molecule CC(C)CNC(=O)C1([NH2+]Cc2nnnn2C2CC2)CCCC1 to decrease its QED value.,CC(C)CNC(=O)C1([NH2+]Cc2nnnn2C2CC2)CCCC1,0.7505712957987178
237433,Modify the molecule COc1ccc(OCc2ccccn2)c(/C=C/C(=O)N2CCC([NH+](C)C)CC2)c1 to decrease its QED value.,COc1ccc(OCc2ccccn2)c(/C=C/C(=O)N2CCC([NH+](C)C)CC2)c1,0.7256959236626057
92138,Modify the molecule Cc1ccc(OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c(S(=O)(=O)N(C)C)c1 to increase its QED value.,Cc1ccc(OCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c(S(=O)(=O)N(C)C)c1,0.6811591638761862
141994,Modify the molecule CCC(=O)N1CCCC[C@@H]1C(=O)Nc1cccc(F)c1F to decrease its QED value.,CCC(=O)N1CCCC[C@@H]1C(=O)Nc1cccc(F)c1F,0.9320268737688039
235707,Optimize the molecule CS[C@H]1CC[C@@H](NC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)C1 to have a higher QED value.,CS[C@H]1CC[C@@H](NC(=O)c2c(C)cc(C)c([N+](=O)[O-])c2C)C1,0.6796350881974802
59345,Optimize the molecule COc1ccc2c(c1)[C@@H]([NH3+])[C@@H](Sc1nnc(C)n1C)CC2 to have a higher QED value.,COc1ccc2c(c1)[C@@H]([NH3+])[C@@H](Sc1nnc(C)n1C)CC2,0.933429573877342
111977,Modify the molecule CC[C@H]1CN(C(=O)c2cccc(-c3nnc(C)o3)c2)C[C@H](C)O1 to have a lower QED value.,CC[C@H]1CN(C(=O)c2cccc(-c3nnc(C)o3)c2)C[C@H](C)O1,0.8708024451233559
237233,Modify the molecule O=C(/C=C/c1c(Cl)cccc1Cl)N1CCC[C@H](c2[nH]cc[nH+]2)C1 to have a lower QED value.,O=C(/C=C/c1c(Cl)cccc1Cl)N1CCC[C@H](c2[nH]cc[nH+]2)C1,0.8450246398614755
112486,Modify the molecule CNS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)o1 to have a lower QED value.,CNS(=O)(=O)c1ccc(C(=O)N[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)o1,0.8597016827153782
167366,Modify the molecule NC(=O)[C@@H](NC(=O)NC[C@H]1C[C@@]12CCc1ccccc12)c1ccccc1 to increase its QED value.,NC(=O)[C@@H](NC(=O)NC[C@H]1C[C@@]12CCc1ccccc12)c1ccccc1,0.7743995168869635
44914,Modify the molecule CC(=O)NCC(=O)N1CCC[C@H]1c1cccc(Br)c1 to increase its QED value.,CC(=O)NCC(=O)N1CCC[C@H]1c1cccc(Br)c1,0.9266103788407821
5878,Modify the molecule O=C(NCc1nnc2n1CCCCC2)c1cncn1-c1ccc(F)cc1 to have a lower QED value.,O=C(NCc1nnc2n1CCCCC2)c1cncn1-c1ccc(F)cc1,0.7795532708924011
201616,Modify the molecule CC(C)CC1(C[NH2+]C[C@H]2C[C@H]3CC[C@@H]2C3)CCCC1 to increase its QED value.,CC(C)CC1(C[NH2+]C[C@H]2C[C@H]3CC[C@@H]2C3)CCCC1,0.7548131181670803
137518,Modify the molecule CCOc1cc2c(cc1/C=C/C(=O)NCC(C)(C)[NH+](C)C)O[C@@H](C)C2 to have a higher QED value.,CCOc1cc2c(cc1/C=C/C(=O)NCC(C)(C)[NH+](C)C)O[C@@H](C)C2,0.734509659665106
184134,Please modify the molecule C[C@H](c1ccccn1)N(C)C(=O)N[C@H]1CCCc2ccccc21 to decrease its QED value.,C[C@H](c1ccccn1)N(C)C(=O)N[C@H]1CCCc2ccccc21,0.935406819037508
60591,Please optimize the molecule CC(C)C[NH+]1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 to have a lower QED value.,CC(C)C[NH+]1CCN(C[C@H](O)COc2ccc(F)cc2)CC1,0.7664103900036033
115448,Modify the molecule CC[C@@H](NC(=O)N1CCC[C@@H](CO)C1)c1c(C)nn(C)c1C to decrease its QED value.,CC[C@@H](NC(=O)N1CCC[C@@H](CO)C1)c1c(C)nn(C)c1C,0.8922937675203347
199553,Modify the molecule C/C(=N\NC(=O)CNc1cccc(Br)c1)c1ccc(Br)cc1 to have a higher QED value.,C/C(=N\NC(=O)CNc1cccc(Br)c1)c1ccc(Br)cc1,0.5586987247006667
185312,Modify the molecule O=C(CCOc1ccccc1)N1CCC[C@H](C(=O)N2CCC(O)CC2)C1 to decrease its QED value.,O=C(CCOc1ccccc1)N1CCC[C@H](C(=O)N2CCC(O)CC2)C1,0.8673003592534868
142663,Optimize the molecule N#C/C(=C/c1ccco1)C(=O)OC/C=C/c1ccccc1 to have a lower QED value.,N#C/C(=C/c1ccco1)C(=O)OC/C=C/c1ccccc1,0.4775273539737547
88281,Modify the molecule CN(C)C(=O)c1cccc(NC(=O)N(CCO)Cc2ccsc2)c1 to have a lower QED value.,CN(C)C(=O)c1cccc(NC(=O)N(CCO)Cc2ccsc2)c1,0.8430684257676948
180522,Modify the molecule CC(C)c1ccccc1NC(=O)CSC(=S)N(C)C to have a lower QED value.,CC(C)c1ccccc1NC(=O)CSC(=S)N(C)C,0.8639168423310061
224986,Optimize the molecule CCc1ncc(S(=O)(=O)N2CCCCC[C@H]2CC(C)=O)[nH]1 to have a lower QED value.,CCc1ncc(S(=O)(=O)N2CCCCC[C@H]2CC(C)=O)[nH]1,0.89945014362908
175199,Please optimize the molecule O=C(CCn1ccnc1)NC[C@H]1Cc2ccccc2O1 to have a higher QED value.,O=C(CCn1ccnc1)NC[C@H]1Cc2ccccc2O1,0.893848115802944
36604,Optimize the molecule NC(=S)S/C=C/C(=O)[O-] to have a higher QED value.,NC(=S)S/C=C/C(=O)[O-],0.42626895979539514
185899,Modify the molecule Cc1cccc(CN(C(=O)c2cn(Cc3ccccc3)nn2)C2CC2)c1 to have a higher QED value.,Cc1cccc(CN(C(=O)c2cn(Cc3ccccc3)nn2)C2CC2)c1,0.6869127294477859
236495,Modify the molecule Cc1noc(C)c1C[C@H](C)N[C@H](C)c1nc2ccc(Cl)cc2n1C to decrease its QED value.,Cc1noc(C)c1C[C@H](C)N[C@H](C)c1nc2ccc(Cl)cc2n1C,0.7548254112688969
182040,Optimize the molecule CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C to have a higher QED value.,CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C,0.42938052756717854
148155,Modify the molecule CCOc1cccc(/C=N/NC(=O)C[C@H](C)O)c1O to have a lower QED value.,CCOc1cccc(/C=N/NC(=O)C[C@H](C)O)c1O,0.52914919294789
89966,Modify the molecule CN(c1nc2ccc([N+](=O)[O-])cc2o1)[C@@H]1CC[NH2+]C1 to have a lower QED value.,CN(c1nc2ccc([N+](=O)[O-])cc2o1)[C@@H]1CC[NH2+]C1,0.6433864588317638
213949,Modify the molecule CCC[C@@H]1SCC(=O)N1c1nncs1 to decrease its QED value.,CCC[C@@H]1SCC(=O)N1c1nncs1,0.7918037323240374
93679,Please optimize the molecule Cc1cnn(-c2ccc(C(=O)NCc3ccccc3)o2)c1 to have a higher QED value.,Cc1cnn(-c2ccc(C(=O)NCc3ccccc3)o2)c1,0.7995208294421682
205039,Modify the molecule O=C(Cc1cccs1)Nc1cnoc1 to decrease its QED value.,O=C(Cc1cccs1)Nc1cnoc1,0.8378835994990446
68545,Please optimize the molecule Cc1cc(S(C)(=O)=O)ccc1NC(=O)Cc1c(C)[nH]c2ccccc12 to have a lower QED value.,Cc1cc(S(C)(=O)=O)ccc1NC(=O)Cc1c(C)[nH]c2ccccc12,0.7521213317067416
243432,Please modify the molecule CC(C)C[C@@H](C(=O)Nc1cccc([S@@](C)=O)c1)N1CCCCC1=O to increase its QED value.,CC(C)C[C@@H](C(=O)Nc1cccc([S@@](C)=O)c1)N1CCCCC1=O,0.8577651056790374
134332,Please optimize the molecule CCSc1nc2n(n1)[C@@H](c1ccc(C)cc1)[C@@H]1C(=O)CCCC1=N2 to have a higher QED value.,CCSc1nc2n(n1)[C@@H](c1ccc(C)cc1)[C@@H]1C(=O)CCCC1=N2,0.7986489342454749
140288,Optimize the molecule Cc1ncc2c(n1)[C@]1(CCCN(S(C)(=O)=O)C1)OCC2 to have a lower QED value.,Cc1ncc2c(n1)[C@]1(CCCN(S(C)(=O)=O)C1)OCC2,0.7591462078697149
9161,Modify the molecule CCC[NH2+][C@@H](CC)c1nnc(-c2sccc2CC)o1 to have a higher QED value.,CCC[NH2+][C@@H](CC)c1nnc(-c2sccc2CC)o1,0.8481856772056715
244457,Please optimize the molecule C[C@H]1CC[C@H]([NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)C1 to have a lower QED value.,C[C@H]1CC[C@H]([NH+]2CCC[C@H]([C@H](O)c3nccn3C)C2)C1,0.8638747904153679
14490,Please optimize the molecule CC(=O)NC[C@@H]1CCC[NH+](CN2C(=O)N[C@](C)(c3ccccc3F)C2=O)C1 to have a higher QED value.,CC(=O)NC[C@@H]1CCC[NH+](CN2C(=O)N[C@](C)(c3ccccc3F)C2=O)C1,0.6310635429917044
105859,Please optimize the molecule Cc1cc2c(=O)n(CC(=O)c3ccc(F)cc3F)cnc2s1 to have a lower QED value.,Cc1cc2c(=O)n(CC(=O)c3ccc(F)cc3F)cnc2s1,0.6973135182542761
99555,Modify the molecule C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)c2cn(Cc3cccnc3)nn2)CC1 to have a higher QED value.,C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)c2cn(Cc3cccnc3)nn2)CC1,0.805376605990628
121152,Modify the molecule Cc1ccccc1CC(C)(C)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 to have a higher QED value.,Cc1ccccc1CC(C)(C)NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1,0.6040977151258402
178502,Modify the molecule CC[C@@H](NC(=O)N1CCC([NH+]2CCCC2)CC1)c1ccc2c(c1)OCCO2 to have a higher QED value.,CC[C@@H](NC(=O)N1CCC([NH+]2CCCC2)CC1)c1ccc2c(c1)OCCO2,0.84448706330727
192805,Optimize the molecule Cc1ccc([C@@H](O)c2cc(C)c(F)cc2F)o1 to have a lower QED value.,Cc1ccc([C@@H](O)c2cc(C)c(F)cc2F)o1,0.8707107191680071
238087,Modify the molecule O=C(Cc1cccs1)N1CCC[C@H](OCc2cccnc2)C1 to increase its QED value.,O=C(Cc1cccs1)N1CCC[C@H](OCc2cccnc2)C1,0.8516201820432328
76250,Please modify the molecule CC(=O)NCc1nc(-c2ccc(=O)[nH]c2)no1 to increase its QED value.,CC(=O)NCc1nc(-c2ccc(=O)[nH]c2)no1,0.7816024246072312
168988,Optimize the molecule O=C1N[C@H]2C[C@@](O)(N1)[C@@H]1OC[C@H]2O1 to have a higher QED value.,O=C1N[C@H]2C[C@@](O)(N1)[C@@H]1OC[C@H]2O1,0.4299589337200033
222833,Modify the molecule Cc1cccc(SC[C@H]2COc3ccccc32)c1N to have a higher QED value.,Cc1cccc(SC[C@H]2COc3ccccc32)c1N,0.6801068113828983
47783,Optimize the molecule Cc1ccc([C@@H](C)NC(=O)[C@H]2CCO[C@@H]2C)cc1[N+](=O)[O-] to have a lower QED value.,Cc1ccc([C@@H](C)NC(=O)[C@H]2CCO[C@@H]2C)cc1[N+](=O)[O-],0.6825642186772078
122892,Please optimize the molecule CCOc1ccc([C@@H]2C/C(=C3/C(=O)N(Cc4ccccc4)C(=O)N=C3[O-])NN2C(C)=O)cc1 to have a lower QED value.,CCOc1ccc([C@@H]2C/C(=C3/C(=O)N(Cc4ccccc4)C(=O)N=C3[O-])NN2C(C)=O)cc1,0.702039226499373
10133,Modify the molecule Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 to have a higher QED value.,Cc1ccccc1NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1,0.6560743267969862
37258,Modify the molecule O=C(c1oc2ccccc2c1COc1ccccc1)N1CC[NH+](C[C@H]2CCCO2)CC1 to decrease its QED value.,O=C(c1oc2ccccc2c1COc1ccccc1)N1CC[NH+](C[C@H]2CCCO2)CC1,0.6646982547149706
215299,Modify the molecule COc1ccccc1C(=O)NCCC(=O)NCc1ccc(Cl)cc1 to have a lower QED value.,COc1ccccc1C(=O)NCCC(=O)NCc1ccc(Cl)cc1,0.8097143683535417
222030,Modify the molecule OC1(Cc2nc(-c3ccccc3)cs2)C[C@@H]2CC[C@H](C1)[NH2+]2 to increase its QED value.,OC1(Cc2nc(-c3ccccc3)cs2)C[C@@H]2CC[C@H](C1)[NH2+]2,0.9104842272821168
87424,Please modify the molecule CC(C)N1CCO[C@@H]([C@H]([NH3+])c2cccc(Cl)c2Cl)C1 to increase its QED value.,CC(C)N1CCO[C@@H]([C@H]([NH3+])c2cccc(Cl)c2Cl)C1,0.9311976597600882
113184,Optimize the molecule CC[C@@H]1CCCC[NH+]1CC(CC)(CC)CS to have a lower QED value.,CC[C@@H]1CCCC[NH+]1CC(CC)(CC)CS,0.6620996879249114
90826,Please modify the molecule CCOc1cc(/C=C2/N=C(C)OC2=O)cc(Br)c1OC to increase its QED value.,CCOc1cc(/C=C2/N=C(C)OC2=O)cc(Br)c1OC,0.6240334540069049
81486,Modify the molecule CC[C@@H](NC(=O)[C@H]1CCO[C@@H]1C)c1ccc(OC(F)F)cc1 to decrease its QED value.,CC[C@@H](NC(=O)[C@H]1CCO[C@@H]1C)c1ccc(OC(F)F)cc1,0.8765327733836106
243307,Optimize the molecule CCC[C@@H](C)C(=O)Nc1cccc(C)n1 to have a lower QED value.,CCC[C@@H](C)C(=O)Nc1cccc(C)n1,0.8226398030382517
56705,Please modify the molecule CCc1nc2n(n1)CCC[C@H]2NC(=O)N1CCN(C(=O)N(C)C)CC1 to decrease its QED value.,CCc1nc2n(n1)CCC[C@H]2NC(=O)N1CCN(C(=O)N(C)C)CC1,0.850769128534974
196633,Please optimize the molecule CC[NH2+]CC(=O)Nc1cc(OC)c(OC)c(OC)c1 to have a lower QED value.,CC[NH2+]CC(=O)Nc1cc(OC)c(OC)c(OC)c1,0.7431685141532177
238091,Please optimize the molecule COc1ccc(Cc2ccccc2)cc1C=O to have a higher QED value.,COc1ccc(Cc2ccccc2)cc1C=O,0.748690142584486
132524,Please modify the molecule CC(=O)Nc1cccc([C@H](C)NC(=O)c2nnn[n-]2)c1 to decrease its QED value.,CC(=O)Nc1cccc([C@H](C)NC(=O)c2nnn[n-]2)c1,0.8271916712293564
44176,Optimize the molecule O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCCS1(=O)=O to have a higher QED value.,O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCCS1(=O)=O,0.7781797616762475
150480,Modify the molecule CCC[C@@H]1CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CCO1 to increase its QED value.,CCC[C@@H]1CN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CCO1,0.8420330703287938
211861,Modify the molecule CCN[C@H](Cc1c[nH+]ccc1N)C[NH+](C)C to have a higher QED value.,CCN[C@H](Cc1c[nH+]ccc1N)C[NH+](C)C,0.5653202217204584
156283,Please modify the molecule C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(N)=O to decrease its QED value.,C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(N)=O,0.8161084963059577
106953,Modify the molecule COC(=O)c1ccc(CN2C[C@H](C)OC[C@H]2C)cc1 to decrease its QED value.,COC(=O)c1ccc(CN2C[C@H](C)OC[C@H]2C)cc1,0.782704552880239
246893,Optimize the molecule O=C(NNC(=O)C1(c2ccccc2)CCOCC1)c1ccncc1 to have a higher QED value.,O=C(NNC(=O)C1(c2ccccc2)CCOCC1)c1ccncc1,0.840002345734396
40020,Please modify the molecule Cc1c([C@H](O)C2(C[NH3+])CCC(C(C)(C)C)CC2)cnn1C to decrease its QED value.,Cc1c([C@H](O)C2(C[NH3+])CCC(C(C)(C)C)CC2)cnn1C,0.8975064391097617
207389,Modify the molecule CCc1ccc(NC(=O)N2CCOc3ccccc32)cc1 to have a lower QED value.,CCc1ccc(NC(=O)N2CCOc3ccccc32)cc1,0.9125567804658052
191019,Please optimize the molecule Cc1n[nH]c(C(=O)N2CCN(S(C)(=O)=O)CC2)n1 to have a higher QED value.,Cc1n[nH]c(C(=O)N2CCN(S(C)(=O)=O)CC2)n1,0.7317254222064766
223405,Optimize the molecule CCC[C@H]1C[C@@H]1N/C(=[NH+]/CC)N1CCN(C2CC2)C(=O)C1 to have a higher QED value.,CCC[C@H]1C[C@@H]1N/C(=[NH+]/CC)N1CCN(C2CC2)C(=O)C1,0.5320721663611967
122172,Please modify the molecule Cc1nn(C)c(C)c1CCCNC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 to increase its QED value.,Cc1nn(C)c(C)c1CCCNC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1,0.7910186100750721
168272,Please modify the molecule Cc1cc(CN[C@H](C(=O)N2CCCC2)C(C)C)ccc1Oc1cccnc1 to increase its QED value.,Cc1cc(CN[C@H](C(=O)N2CCCC2)C(C)C)ccc1Oc1cccnc1,0.8058468678695276
175401,Please optimize the molecule Cc1ccc(-n2nnnc2SCC(=O)Nc2ccnn2C2CCCC2)cc1C to have a higher QED value.,Cc1ccc(-n2nnnc2SCC(=O)Nc2ccnn2C2CCCC2)cc1C,0.6418317946766657
28868,Please modify the molecule O=C(Nc1cccc2ncccc12)c1cc(-c2ccco2)n([C@H]2CCS(=O)(=O)C2)n1 to increase its QED value.,O=C(Nc1cccc2ncccc12)c1cc(-c2ccco2)n([C@H]2CCS(=O)(=O)C2)n1,0.5407135785331472
94257,Please optimize the molecule O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1cccnc1 to have a higher QED value.,O=C(C[C@@H]1Oc2ccccc2NC1=O)Nc1cccnc1,0.8999014425397552
42538,Optimize the molecule CCS(=O)(=O)NCc1cc(-c2ccccn2)n(C)n1 to have a lower QED value.,CCS(=O)(=O)NCc1cc(-c2ccccn2)n(C)n1,0.8832857521544946
19958,Please optimize the molecule COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(c2ccc(-c3cccs3)nn2)C1 to have a higher QED value.,COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(c2ccc(-c3cccs3)nn2)C1,0.6362804528303062
227946,Please optimize the molecule Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCSC4)ccc1F to have a lower QED value.,Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCSC4)ccc1F,0.7352384483762896
106293,Please modify the molecule CC(C)CC[C@H](C)NC(=O)[C@@H]1CSCN1C(=O)/C=C/c1ccco1 to increase its QED value.,CC(C)CC[C@H](C)NC(=O)[C@@H]1CSCN1C(=O)/C=C/c1ccco1,0.7675652402543253
189388,Modify the molecule CC[NH+]1CCC(N(C)CC(=O)Nc2ccccc2Br)CC1 to have a higher QED value.,CC[NH+]1CCC(N(C)CC(=O)Nc2ccccc2Br)CC1,0.8376596795951926
3368,Please optimize the molecule C[C@@H]1Oc2ccc(N[C@H](C(=O)NC3CC3)c3ccccc3)cc2NC1=O to have a lower QED value.,C[C@@H]1Oc2ccc(N[C@H](C(=O)NC3CC3)c3ccccc3)cc2NC1=O,0.7738721825542225
181521,Optimize the molecule COCCN(CC(C)C)S(=O)(=O)c1ccc(C)cc1Br to have a lower QED value.,COCCN(CC(C)C)S(=O)(=O)c1ccc(C)cc1Br,0.7472087844637256
194429,Please modify the molecule CNC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)cc(Br)c1O to decrease its QED value.,CNC(=O)[C@@H](CC(C)C)NC(=O)c1cc(C)cc(Br)c1O,0.7570624285722293
75651,Modify the molecule CO[C@@H]1CCCN(C(=O)N[C@@H](C)c2nc(C(C)(C)C)no2)C1 to decrease its QED value.,CO[C@@H]1CCCN(C(=O)N[C@@H](C)c2nc(C(C)(C)C)no2)C1,0.9258328419436439
32276,Modify the molecule CCc1ccc(N)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 to increase its QED value.,CCc1ccc(N)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1,0.8716739999099851
156767,Please optimize the molecule C[C@H]1COCCN1CC(=O)Nc1ccccc1C(=O)NC1CCCC1 to have a higher QED value.,C[C@H]1COCCN1CC(=O)Nc1ccccc1C(=O)NC1CCCC1,0.8564735871560825
112992,Please modify the molecule N#CCCN(CCC(F)(F)F)C(=O)c1cnc2ccccn2c1=O to increase its QED value.,N#CCCN(CCC(F)(F)F)C(=O)c1cnc2ccccn2c1=O,0.8352731819296708
182092,Please optimize the molecule C[C@H]([NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1)c1cccnc1 to have a lower QED value.,C[C@H]([NH2+][C@@H]1CCCN(c2ccc(C#N)cc2F)C1)c1cccnc1,0.9388854865719879
129431,Optimize the molecule CNc1cc[nH+]c(N(C)Cc2ccc(C[NH+](C)C)cc2)n1 to have a lower QED value.,CNc1cc[nH+]c(N(C)Cc2ccc(C[NH+](C)C)cc2)n1,0.7988093327700504
222152,Modify the molecule Cc1ccc(CCCC(=O)N2CC[C@@H]2c2ccc(Cl)cc2)s1 to have a lower QED value.,Cc1ccc(CCCC(=O)N2CC[C@@H]2c2ccc(Cl)cc2)s1,0.7530815308398374
163830,Optimize the molecule Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C)CC2)c(C)s1 to have a lower QED value.,Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C)CC2)c(C)s1,0.5813003400495765
59843,Optimize the molecule O=C(OCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2cc(Br)ccc2o1 to have a higher QED value.,O=C(OCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2cc(Br)ccc2o1,0.2567362922674088
31012,Optimize the molecule Cc1c(C[NH+](C)[C@@H](C)Cc2cccs2)c(=O)n(-c2ccccc2)n1C to have a lower QED value.,Cc1c(C[NH+](C)[C@@H](C)Cc2cccs2)c(=O)n(-c2ccccc2)n1C,0.7212629822687929
141633,Modify the molecule O=C1CCCN1C[C@H](O)C[NH2+][C@@H](c1ccc(F)cc1)C1CCCC1 to have a lower QED value.,O=C1CCCN1C[C@H](O)C[NH2+][C@@H](c1ccc(F)cc1)C1CCCC1,0.7952167976537818
223930,Please modify the molecule CC(C)N1C[C@@H](C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)CC1=O to decrease its QED value.,CC(C)N1C[C@@H](C(=O)NC2CCN(C(=O)Nc3ccccc3)CC2)CC1=O,0.8487370170338019
211688,Please optimize the molecule O[C@@]1([C@H]2CCCc3cccnc32)CCc2ccccc21 to have a lower QED value.,O[C@@]1([C@H]2CCCc3cccnc32)CCc2ccccc21,0.8575791283397526
107,Please optimize the molecule Cc1ccccc1N1C(=O)C[C@H]([NH+](C2CCCCC2)C2CCCCC2)C1=O to have a lower QED value.,Cc1ccccc1N1C(=O)C[C@H]([NH+](C2CCCCC2)C2CCCCC2)C1=O,0.8285065053656439
105806,Optimize the molecule COc1ccc2nc(N3CCC[C@@H](Cn4cncn4)C3)c(C)cc2c1 to have a higher QED value.,COc1ccc2nc(N3CCC[C@@H](Cn4cncn4)C3)c(C)cc2c1,0.7322330835706878
13648,Modify the molecule CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1 to have a higher QED value.,CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N1,0.6395330065169449
195556,Modify the molecule C[C@H](Sc1nnnn1-c1ccccc1)C(=O)N(C)Cc1cccc(F)c1 to increase its QED value.,C[C@H](Sc1nnnn1-c1ccccc1)C(=O)N(C)Cc1cccc(F)c1,0.6235778128249451
164277,Modify the molecule COc1cccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c1OC to have a higher QED value.,COc1cccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)c1OC,0.1790307263379935
71004,Please optimize the molecule CC(=O)[C@@H](NC(=O)CN1CCN(Cc2cn3ccccc3[nH+]2)CC1)C(C)C to have a higher QED value.,CC(=O)[C@@H](NC(=O)CN1CCN(Cc2cn3ccccc3[nH+]2)CC1)C(C)C,0.7727174672122933
161220,Modify the molecule Cc1ccc(-c2ncco2)cc1NC(=O)Cc1c(C)[nH]c2ccccc12 to decrease its QED value.,Cc1ccc(-c2ncco2)cc1NC(=O)Cc1c(C)[nH]c2ccccc12,0.5667523135618758
100002,Please optimize the molecule C=CCNC(=O)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1 to have a higher QED value.,C=CCNC(=O)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1,0.5195751370546545
24492,Optimize the molecule COc1cc(Br)c(OC)c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1 to have a higher QED value.,COc1cc(Br)c(OC)c(C(=O)N2CCC[C@@H]2C(=O)[O-])c1,0.7973945488885972
242455,Modify the molecule CC(C)(C)[S@@](=O)CCNC(=O)C1CCC(c2ccccc2)CC1 to have a lower QED value.,CC(C)(C)[S@@](=O)CCNC(=O)C1CCC(c2ccccc2)CC1,0.8930496127984919
92789,Please modify the molecule O=C1C([O-])=C(O)C(=O)c2ccccc21 to increase its QED value.,O=C1C([O-])=C(O)C(=O)c2ccccc21,0.6317226033085276
54411,Please modify the molecule Cc1c(C(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c([O-])n(CC(C)C)c(=O)c1C#N to increase its QED value.,Cc1c(C(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c([O-])n(CC(C)C)c(=O)c1C#N,0.7128934043999806
97851,Please modify the molecule COc1ccc(Cl)cc1NC(=O)CC[S@](=O)Cc1ccc(C)cc1 to increase its QED value.,COc1ccc(Cl)cc1NC(=O)CC[S@](=O)Cc1ccc(C)cc1,0.808215681418537
248568,Please modify the molecule CC(C)(CN1CCCCCCC1=O)C(=O)NN to increase its QED value.,CC(C)(CN1CCCCCCC1=O)C(=O)NN,0.4356875628780028
225315,Modify the molecule C#CCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2OC)cc1 to have a higher QED value.,C#CCCOc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2OC)cc1,0.3595134368349324
221773,Modify the molecule COc1cc(F)cc(CNC(=O)N2C[C@H](c3ccccc3)O[C@H](C)C2)c1 to decrease its QED value.,COc1cc(F)cc(CNC(=O)N2C[C@H](c3ccccc3)O[C@H](C)C2)c1,0.9100036205594978
213407,Please modify the molecule O=Cc1cc(F)c(O[C@H]2CS(=O)(=O)C[C@H]2O)c(F)c1 to decrease its QED value.,O=Cc1cc(F)c(O[C@H]2CS(=O)(=O)C[C@H]2O)c(F)c1,0.8111956388574453
230830,Please optimize the molecule COC[C@H](C)[NH+]1CCN(Cc2cc(C#N)n(C)c2C)CC1 to have a higher QED value.,COC[C@H](C)[NH+]1CCN(Cc2cc(C#N)n(C)c2C)CC1,0.8266510404376602
175116,Please optimize the molecule C[C@]12C[C@@H](O)[C@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] to have a higher QED value.,C[C@]12C[C@@H](O)[C@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-],0.5550768374603526
36494,Optimize the molecule CCOc1ccc(NC(=O)c2cnn3cc(Br)cnc23)cc1F to have a lower QED value.,CCOc1ccc(NC(=O)c2cnn3cc(Br)cnc23)cc1F,0.7556451832802153
14153,Optimize the molecule CCN(C)c1cccc(NC(=O)C(=O)NC[C@H](C)N2CCOC[C@@H]2C)c1 to have a higher QED value.,CCN(C)c1cccc(NC(=O)C(=O)NC[C@H](C)N2CCOC[C@@H]2C)c1,0.7466257456631329
197645,Optimize the molecule Cc1nsc(N[C@H](C)c2cccc(Br)c2)c1C(=O)[O-] to have a higher QED value.,Cc1nsc(N[C@H](C)c2cccc(Br)c2)c1C(=O)[O-],0.9295271854508816
192873,Modify the molecule C[C@@H](Cn1ccnc1)[NH2+]Cc1cc(Br)c2c(c1)OCO2 to have a lower QED value.,C[C@@H](Cn1ccnc1)[NH2+]Cc1cc(Br)c2c(c1)OCO2,0.8988845968939763
88030,Please optimize the molecule COc1ccccc1N1CCC[C@@H](NC(=O)NC[C@@H]2CCC[C@@H]2O)C1 to have a higher QED value.,COc1ccccc1N1CCC[C@@H](NC(=O)NC[C@@H]2CCC[C@@H]2O)C1,0.7627848267144769
9864,Please modify the molecule CC(C)Sc1ccccc1C(=O)NCc1ccccn1 to increase its QED value.,CC(C)Sc1ccccc1C(=O)NCc1ccccn1,0.8552194780295138
170306,Modify the molecule COC(=O)c1cccc(C(=O)Nc2cccc(OCc3cn4ccccc4n3)c2)c1 to have a higher QED value.,COC(=O)c1cccc(C(=O)Nc2cccc(OCc3cn4ccccc4n3)c2)c1,0.4948623804075145
136147,Modify the molecule Cc1cc(F)cc(N[C@@H](C(N)=O)C2CCC(C)CC2)c1 to have a lower QED value.,Cc1cc(F)cc(N[C@@H](C(N)=O)C2CCC(C)CC2)c1,0.8881075023248183
95543,Modify the molecule COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)c(OC)c1 to have a higher QED value.,COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2nccs2)c(OC)c1,0.5006500946604496
131773,Modify the molecule C[NH+](CC(=O)Nc1nncs1)Cc1cccc2ccccc12 to have a higher QED value.,C[NH+](CC(=O)Nc1nncs1)Cc1cccc2ccccc12,0.747297751073773
216120,Modify the molecule COc1ccc([C@@H](NC(=O)[C@H](C)NC(N)=O)C(C)C)cc1 to decrease its QED value.,COc1ccc([C@@H](NC(=O)[C@H](C)NC(N)=O)C(C)C)cc1,0.7427807133606901
60882,Modify the molecule CCC1(CC)CCN(C(=O)c2ccc(N)nn2)C1 to decrease its QED value.,CCC1(CC)CCN(C(=O)c2ccc(N)nn2)C1,0.8835029692675376
44483,Please optimize the molecule O=C(Cc1cccc(O)c1)N1CCO[C@H](c2ccc(Cl)cc2)C1 to have a lower QED value.,O=C(Cc1cccc(O)c1)N1CCO[C@H](c2ccc(Cl)cc2)C1,0.939357211520185
198787,Optimize the molecule CCN[C@@H]1CC[C@H](C)C[C@@H]1[NH+](C)C1CCC(C)(C)CC1 to have a lower QED value.,CCN[C@@H]1CC[C@H](C)C[C@@H]1[NH+](C)C1CCC(C)(C)CC1,0.8097115981482021
223460,Modify the molecule O=C(OC[C@H]1CCCCO1)c1cc2c(nc3sccn32)s1 to have a higher QED value.,O=C(OC[C@H]1CCCCO1)c1cc2c(nc3sccn32)s1,0.6940909615506655
134604,Please modify the molecule CNS(=O)(=O)[C@H]1CCN(c2cnccc2C#N)C1 to increase its QED value.,CNS(=O)(=O)[C@H]1CCN(c2cnccc2C#N)C1,0.8370636281002805
23157,Optimize the molecule Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1 to have a lower QED value.,Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1,0.7952098461530556
133123,Modify the molecule CC[NH+](CC)[C@H](C)CNc1nc(-c2ccncc2)nc2c1CCC2 to have a higher QED value.,CC[NH+](CC)[C@H](C)CNc1nc(-c2ccncc2)nc2c1CCC2,0.8138906997201898
171836,Please modify the molecule Cc1cccc(OC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C to decrease its QED value.,Cc1cccc(OC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C,0.485847737886146
56125,Modify the molecule Cc1ncsc1CCC(=O)N1CCC2(CC[NH2+]CC2)CC1 to have a lower QED value.,Cc1ncsc1CCC(=O)N1CCC2(CC[NH2+]CC2)CC1,0.916213602453199
168616,Modify the molecule COc1ccccc1[C@H](CNc1ncnc2c1cnn2C)[NH+]1CCCC1 to decrease its QED value.,COc1ccccc1[C@H](CNc1ncnc2c1cnn2C)[NH+]1CCCC1,0.697011738787094
131513,Modify the molecule CCc1ccc(CNC(=O)[C@@H]2c3ccccc3CCN2C(C)=O)cc1 to have a lower QED value.,CCc1ccc(CNC(=O)[C@@H]2c3ccccc3CCN2C(C)=O)cc1,0.932940028121414
72599,Modify the molecule CC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 to increase its QED value.,CC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1,0.9163573809698493
15172,Please optimize the molecule C[NH+]1[C@H]2CC[C@@H]1CN(Cc1c[nH]c[nH+]1)CC2 to have a higher QED value.,C[NH+]1[C@H]2CC[C@@H]1CN(Cc1c[nH]c[nH+]1)CC2,0.6671829506696167
80374,Please modify the molecule CC(=O)Nc1cc(NC(=O)C(=O)NC(C)C)ccc1Cl to decrease its QED value.,CC(=O)Nc1cc(NC(=O)C(=O)NC(C)C)ccc1Cl,0.742976460385968
165047,Please optimize the molecule O=C(CN1C(=O)CSc2sc(S(=O)(=O)N3CCCC3)cc21)NC1CCCCC1 to have a lower QED value.,O=C(CN1C(=O)CSc2sc(S(=O)(=O)N3CCCC3)cc21)NC1CCCCC1,0.7552584551968878
111713,Please modify the molecule Cc1ccsc1C(=O)N[C@@H](C)c1ccc(F)c(F)c1 to decrease its QED value.,Cc1ccsc1C(=O)N[C@@H](C)c1ccc(F)c(F)c1,0.9099573259288238
201,Modify the molecule CCC(CC)C(=O)Nc1cnn(-c2ccccc2F)c1 to have a lower QED value.,CCC(CC)C(=O)Nc1cnn(-c2ccccc2F)c1,0.9088456747094427
26494,Modify the molecule COc1cccc(C(=O)NCC2([O-])CCC2)n1 to have a lower QED value.,COc1cccc(C(=O)NCC2([O-])CCC2)n1,0.8030198001760923
89333,Modify the molecule CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(C#N)c1 to have a higher QED value.,CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(C#N)c1,0.6560978506461784
134539,Modify the molecule COc1ccc(NC(=O)[C@H](C)Sc2c([O-])on[n+]2-c2ccccc2)cc1Cl to have a higher QED value.,COc1ccc(NC(=O)[C@H](C)Sc2c([O-])on[n+]2-c2ccccc2)cc1Cl,0.5005436057647125
76812,Modify the molecule O=C(NCc1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 to increase its QED value.,O=C(NCc1ccccc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,0.661356501190398
104908,Optimize the molecule CC(C)C(=O)Nc1ccc(C(=O)NCc2ncc(-c3ccccc3)o2)cc1 to have a lower QED value.,CC(C)C(=O)Nc1ccc(C(=O)NCc2ncc(-c3ccccc3)o2)cc1,0.6962839357940916
176342,Modify the molecule CNc1cc(C)ccc1C(=O)NCC[NH+]1CCCC1 to increase its QED value.,CNc1cc(C)ccc1C(=O)NCC[NH+]1CCCC1,0.7211342798292524
8362,Please optimize the molecule N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 to have a lower QED value.,N#CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1,0.7351490664364383
15777,Modify the molecule COc1ccc(OCc2ccccn2)c([C@H]2NC(=O)[C@@H]3CCCCN32)c1 to have a higher QED value.,COc1ccc(OCc2ccccn2)c([C@H]2NC(=O)[C@@H]3CCCCN32)c1,0.8952838853804129
64159,Please optimize the molecule CSc1ncc(CN2CC[NH+](CC3CCCCC3)[C@H](CCO)C2)cn1 to have a lower QED value.,CSc1ncc(CN2CC[NH+](CC3CCCCC3)[C@H](CCO)C2)cn1,0.5622779798547396
236461,Modify the molecule CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OCc1ccccc1F to have a higher QED value.,CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OCc1ccccc1F,0.7071218052556038
9968,Modify the molecule [NH3+]C1C[C@@H]2CC[C@H](C1)N2c1ccc2nccnc2n1 to have a higher QED value.,[NH3+]C1C[C@@H]2CC[C@H](C1)N2c1ccc2nccnc2n1,0.8177917898223267
142239,Modify the molecule NC(=O)c1cccc(CNC(=O)c2cc(F)c(Cl)cc2Cl)c1 to have a higher QED value.,NC(=O)c1cccc(CNC(=O)c2cc(F)c(Cl)cc2Cl)c1,0.8387814572917918
235620,Please modify the molecule Cc1nc(-c2cnn(C)c2)sc1C(=O)N[C@H](C)c1cccc(C#N)c1 to increase its QED value.,Cc1nc(-c2cnn(C)c2)sc1C(=O)N[C@H](C)c1cccc(C#N)c1,0.7821181655806692
198334,Optimize the molecule C=C(C)CC(C)(C)[C@@H]1CC[C@H](C)CC1=O to have a higher QED value.,C=C(C)CC(C)(C)[C@@H]1CC[C@H](C)CC1=O,0.6410003764329497
78555,Please modify the molecule COCC[NH2+]C[C@H](C)c1ccccc1Cl to decrease its QED value.,COCC[NH2+]C[C@H](C)c1ccccc1Cl,0.7367091253416935
76746,Please modify the molecule C[C@@H](NC(=O)c1ccc(N2CCCC2)nc1)c1ccc(-n2cccn2)cc1 to increase its QED value.,C[C@@H](NC(=O)c1ccc(N2CCCC2)nc1)c1ccc(-n2cccn2)cc1,0.7568631894507712
136592,Please optimize the molecule Cc1ccccc1-c1nnc(NC(=O)/C=C\c2ccc3c(c2)OCO3)s1 to have a higher QED value.,Cc1ccccc1-c1nnc(NC(=O)/C=C\c2ccc3c(c2)OCO3)s1,0.7101554399264361
109018,Modify the molecule C[C@@H](O)c1cccc(OCC(=O)NC2(c3ccccc3)CCC2)c1 to have a lower QED value.,C[C@@H](O)c1cccc(OCC(=O)NC2(c3ccccc3)CCC2)c1,0.8564480703214721
152561,Modify the molecule O=C([O-])CCN1C(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2C1=O to decrease its QED value.,O=C([O-])CCN1C(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2C1=O,0.6716931522703463
192074,Please optimize the molecule COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccccc3SC)C2)c(C)c1 to have a lower QED value.,COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)c3ccccc3SC)C2)c(C)c1,0.6333997207016011
175593,Optimize the molecule CC[C@@H]1NC(=O)[C@H](C)N(Cc2nc(C)c(C)s2)C1=O to have a higher QED value.,CC[C@@H]1NC(=O)[C@H](C)N(Cc2nc(C)c(C)s2)C1=O,0.9103173657130231
112262,Please optimize the molecule CNC(=O)C1CC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 to have a higher QED value.,CNC(=O)C1CC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)CC1,0.8297301558072906
22288,Optimize the molecule c1ccc(COc2ccnc(NCc3ccco3)n2)cc1 to have a lower QED value.,c1ccc(COc2ccnc(NCc3ccco3)n2)cc1,0.7511277427938786
162457,Modify the molecule C[C@@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCc1ccco1 to have a higher QED value.,C[C@@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCc1ccco1,0.45074419511754
122987,Modify the molecule CCC(CC)CN1CCO[C@H]2CC[C@@H](OC)C[C@@H]21 to have a higher QED value.,CCC(CC)CN1CCO[C@H]2CC[C@@H](OC)C[C@@H]21,0.753711187218569
102906,Modify the molecule Cc1cccc(C)c1NC(=O)c1ccc2c(c1)ncn2-c1ccccc1 to decrease its QED value.,Cc1cccc(C)c1NC(=O)c1ccc2c(c1)ncn2-c1ccccc1,0.5762838798321381
197900,Modify the molecule CC(C)C[C@H]1CN(Cc2nccs2)[C@@H](C)CC[NH2+]1 to decrease its QED value.,CC(C)C[C@H]1CN(Cc2nccs2)[C@@H](C)CC[NH2+]1,0.9016545785910148
77317,Modify the molecule CCn1cc[nH+]c1C[C@@](C)([NH3+])c1ccc(F)cc1 to decrease its QED value.,CCn1cc[nH+]c1C[C@@](C)([NH3+])c1ccc(F)cc1,0.8451410732992699
65843,Please optimize the molecule O=C(NO[C@H]1CCCCO1)c1cc([N+](=O)[O-])ccc1Cl to have a higher QED value.,O=C(NO[C@H]1CCCCO1)c1cc([N+](=O)[O-])ccc1Cl,0.680949294040965
72060,Modify the molecule CC(C)N(C(=O)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C)C1CCCCC1 to have a lower QED value.,CC(C)N(C(=O)CN1C(=O)NC2(C1=O)[C@H](C)CCC[C@H]2C)C1CCCCC1,0.7643659991288703
29852,Modify the molecule CC(C)(C)c1ccc(C[n+]2c(N)n(CC(=O)c3ccco3)c3ccccc32)cc1 to have a lower QED value.,CC(C)(C)c1ccc(C[n+]2c(N)n(CC(=O)c3ccco3)c3ccccc32)cc1,0.40868944404315555
37267,Please modify the molecule CC(C)N1C[C@H](C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)CC1=O to increase its QED value.,CC(C)N1C[C@H](C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)CC1=O,0.6516628806206106
101157,Please optimize the molecule Cc1csc(=O)n1CC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1 to have a lower QED value.,Cc1csc(=O)n1CC(=O)NC[C@H]1CN2CCCC[C@@H]2CO1,0.8798885065285992
237519,Please modify the molecule Cc1cnc([C@H](NC(=O)N2CC[NH+](C)C[C@@H]2C(C)C)C2CC2)s1 to increase its QED value.,Cc1cnc([C@H](NC(=O)N2CC[NH+](C)C[C@@H]2C(C)C)C2CC2)s1,0.8740266009945894
169493,Please modify the molecule O=C(Nc1ccnc(-c2ccccc2)n1)c1cnn(-c2ccccc2)c1 to decrease its QED value.,O=C(Nc1ccnc(-c2ccccc2)n1)c1cnn(-c2ccccc2)c1,0.6156453914394701
53015,Optimize the molecule C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N(C)C to have a lower QED value.,C[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)C(=O)N(C)C,0.7129570603887276
168498,Please optimize the molecule c1ccc(/C(=N\OCc2noc(C3CC3)n2)c2ccco2)cc1 to have a lower QED value.,c1ccc(/C(=N\OCc2noc(C3CC3)n2)c2ccco2)cc1,0.5143565230157312
87896,Please modify the molecule O=S(=O)(CCC1CC1)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 to decrease its QED value.,O=S(=O)(CCC1CC1)N1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1,0.875104239347425
239097,Modify the molecule COC(=O)c1ccc(C)cc1NC(=O)NCc1cc[nH+]c(N2CCSCC2)c1 to have a higher QED value.,COC(=O)c1ccc(C)cc1NC(=O)NCc1cc[nH+]c(N2CCSCC2)c1,0.7521517274874033
246930,Optimize the molecule CCc1n[n-]c([S@@](=O)CC(=O)Nc2cccc(C(F)(F)F)c2)n1 to have a higher QED value.,CCc1n[n-]c([S@@](=O)CC(=O)Nc2cccc(C(F)(F)F)c2)n1,0.892362376990625
20360,Please modify the molecule CC(C)COC1CCN(Cc2cnc(-c3ccsc3)s2)CC1 to decrease its QED value.,CC(C)COC1CCN(Cc2cnc(-c3ccsc3)s2)CC1,0.7759464012960916
52657,Optimize the molecule C[C@@H]1OCC[C@H]1[NH2+]CCOCc1ccc(Cl)cc1 to have a higher QED value.,C[C@@H]1OCC[C@H]1[NH2+]CCOCc1ccc(Cl)cc1,0.7972046911934733
60229,Modify the molecule COCCN(CC(C)C)C(=O)NCc1cnn(C)c1 to have a higher QED value.,COCCN(CC(C)C)C(=O)NCc1cnn(C)c1,0.8089823059341026
154138,Modify the molecule O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1=O to increase its QED value.,O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1=O,0.42216445362011346
68001,Optimize the molecule Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1C[C@@H](C)c2ccccc21 to have a lower QED value.,Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1C[C@@H](C)c2ccccc21,0.7328361919679224
171516,Optimize the molecule COC[C@@H](C)OC(=O)c1nnn(-c2ccc(C)cc2)c1C to have a higher QED value.,COC[C@@H](C)OC(=O)c1nnn(-c2ccc(C)cc2)c1C,0.7883464706151245
175057,Modify the molecule Cc1noc(C)c1CCC(=O)N1CCC[C@@H](c2ncc3c(n2)CC[NH+](C)C3)C1 to have a higher QED value.,Cc1noc(C)c1CCC(=O)N1CCC[C@@H](c2ncc3c(n2)CC[NH+](C)C3)C1,0.8508117085984573
76387,Please modify the molecule CC1CC(NC(=O)Cc2csc(NC(=O)c3cccc(O)c3)n2)C1 to decrease its QED value.,CC1CC(NC(=O)Cc2csc(NC(=O)c3cccc(O)c3)n2)C1,0.7765391333360255
224039,Optimize the molecule CC(C)COC[C@H](O)CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 to have a higher QED value.,CC(C)COC[C@H](O)CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,0.7229366883452323
210797,Please optimize the molecule C[C@@]1(C(=O)Nc2ccc(F)cc2C#CC[NH3+])CCCO1 to have a lower QED value.,C[C@@]1(C(=O)Nc2ccc(F)cc2C#CC[NH3+])CCCO1,0.7896879168862039
130485,Modify the molecule CC[C@H](C)[C@@H](c1nc(C(C)C)no1)N1Cc2ccccc2C1=O to increase its QED value.,CC[C@H](C)[C@@H](c1nc(C(C)C)no1)N1Cc2ccccc2C1=O,0.8387049956172177
88872,Please modify the molecule Cn1nc(NC(=O)Cc2cccc3ccccc23)c2c1NC(=O)C[C@@H]2c1ccccc1 to increase its QED value.,Cn1nc(NC(=O)Cc2cccc3ccccc23)c2c1NC(=O)C[C@@H]2c1ccccc1,0.5286774510222181
86118,Please optimize the molecule CCCC(=O)N1CCCC[C@@H]1C(=O)NCc1n[nH]c(=S)n1C(C)C to have a lower QED value.,CCCC(=O)N1CCCC[C@@H]1C(=O)NCc1n[nH]c(=S)n1C(C)C,0.7689919807512754
6309,Please modify the molecule COc1ccc(NC(=O)Cc2cccc(F)c2)cc1OC1CCCC1 to increase its QED value.,COc1ccc(NC(=O)Cc2cccc(F)c2)cc1OC1CCCC1,0.848774739506035
176634,Modify the molecule CCCCC(=O)N1C[C@@H](C)C[C@H](C)C1 to have a higher QED value.,CCCCC(=O)N1C[C@@H](C)C[C@H](C)C1,0.6809009012799756
116449,Modify the molecule CC(=O)N1CCC[NH+](C2CCC(C(C)(C)C)CC2)CC1 to decrease its QED value.,CC(=O)N1CCC[NH+](C2CCC(C(C)(C)C)CC2)CC1,0.7777210277217727
63308,Please optimize the molecule O=C([O-])Cn1cccc1C(=O)N1CCC2(CCCC2)CC1 to have a lower QED value.,O=C([O-])Cn1cccc1C(=O)N1CCC2(CCCC2)CC1,0.8346514665028865
127744,Please optimize the molecule Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(OC(C)C)c(Cl)c1 to have a lower QED value.,Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(OC(C)C)c(Cl)c1,0.8018431367104082
109114,Modify the molecule COC(=O)Cn1/c(=N/C(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2cc3c(cc21)OCCO3 to have a higher QED value.,COC(=O)Cn1/c(=N/C(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2cc3c(cc21)OCCO3,0.6106335049392312
96915,Modify the molecule Cc1nc(Nc2cccc3ccccc23)c2cc(C)sc2n1 to have a lower QED value.,Cc1nc(Nc2cccc3ccccc23)c2cc(C)sc2n1,0.5525244419451875
16768,Modify the molecule CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(c1cc(C(=O)[O-])cc[nH+]1)CC2 to have a higher QED value.,CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(c1cc(C(=O)[O-])cc[nH+]1)CC2,0.6003188655808728
44591,Optimize the molecule C[C@H]1CCC[C@@H]([NH+]2CCC(NC[C@@H]3CCCS3(=O)=O)CC2)C1 to have a lower QED value.,C[C@H]1CCC[C@@H]([NH+]2CCC(NC[C@@H]3CCCS3(=O)=O)CC2)C1,0.8013202442859315
160704,Modify the molecule CC[C@@H](CSC)[NH+](C)Cc1nc(N)c2c(C)c(C)sc2n1 to increase its QED value.,CC[C@@H](CSC)[NH+](C)Cc1nc(N)c2c(C)c(C)sc2n1,0.8533306955650879
171331,Optimize the molecule Brc1ccc(C[NH2+]CCn2cnnc2C2CC2)cc1 to have a lower QED value.,Brc1ccc(C[NH2+]CCn2cnnc2C2CC2)cc1,0.8228272574225586
183176,Please optimize the molecule Cc1ccc2[nH]c(C)c([C@@H](O)C[NH+]3CCc4ccccc4C3)c2c1 to have a higher QED value.,Cc1ccc2[nH]c(C)c([C@@H](O)C[NH+]3CCc4ccccc4C3)c2c1,0.6813296485771387
248595,Modify the molecule CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)c2nnc3ccccn23)cc1 to have a lower QED value.,CNC(=O)Cc1ccc(NC(=O)N[C@@H](C)c2nnc3ccccn23)cc1,0.652748819332019
38490,Modify the molecule Nc1cc(-c2nc([C@H]3C[NH+]4CCN3CC4)no2)ccc1F to have a lower QED value.,Nc1cc(-c2nc([C@H]3C[NH+]4CCN3CC4)no2)ccc1F,0.7439390215631082
124870,Modify the molecule O=C(NCc1ncc(-c2ccccc2)o1)Nc1cnn(-c2ncccn2)c1 to have a lower QED value.,O=C(NCc1ncc(-c2ccccc2)o1)Nc1cnn(-c2ncccn2)c1,0.5652428465099989
30591,Modify the molecule CCC[NH2+][C@H](C)c1ccc(N2CCO[C@H](C#N)C2)c(F)c1 to increase its QED value.,CCC[NH2+][C@H](C)c1ccc(N2CCO[C@H](C#N)C2)c(F)c1,0.8964150269017859
51870,Optimize the molecule O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)NCc1ccccc1 to have a lower QED value.,O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)NCc1ccccc1,0.39380520785166256
149407,Please modify the molecule CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 to increase its QED value.,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1,0.7857330325843451
103995,Please modify the molecule C[NH+](CC(C)(C)C[NH3+])[C@H]1CCCC[C@@H]1C(C)(C)C to decrease its QED value.,C[NH+](CC(C)(C)C[NH3+])[C@H]1CCCC[C@@H]1C(C)(C)C,0.7615684915282839
166754,Modify the molecule CC(=O)N1CCc2cc(C(=O)O[C@H](c3ccccc3)c3ccncc3)ccc21 to increase its QED value.,CC(=O)N1CCc2cc(C(=O)O[C@H](c3ccccc3)c3ccncc3)ccc21,0.6511407987811827
72221,Modify the molecule CCNC(=O)CN(CC)C(=O)c1cccn1Cc1ccccc1 to decrease its QED value.,CCNC(=O)CN(CC)C(=O)c1cccn1Cc1ccccc1,0.8512189910772302
197599,Please modify the molecule CC(C)CC[C@H]1CCC[C@H]1NC(=O)c1ccc(Cn2ccccc2=O)o1 to decrease its QED value.,CC(C)CC[C@H]1CCC[C@H]1NC(=O)c1ccc(Cn2ccccc2=O)o1,0.8200075922724457
39569,Modify the molecule O=C(c1cn[nH]n1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 to have a higher QED value.,O=C(c1cn[nH]n1)N1CCN(Cc2ccc3c(c2)CCO3)CC1,0.9026274185598975
236314,Modify the molecule Cc1cc(Br)ccc1NC(=O)[C@@H](C)n1nc(-c2ccc3c(c2)OCO3)ccc1=O to decrease its QED value.,Cc1cc(Br)ccc1NC(=O)[C@@H](C)n1nc(-c2ccc3c(c2)OCO3)ccc1=O,0.6440812557069778
197249,Please optimize the molecule C[C@@H](NC(=O)CCCc1ccccc1)c1ccc(N2CCCC2=O)cc1 to have a higher QED value.,C[C@@H](NC(=O)CCCc1ccccc1)c1ccc(N2CCCC2=O)cc1,0.8199961971953069
138487,Optimize the molecule C[C@@H]1CCC[NH+](CCC(=O)N(C)Cc2ccccc2-n2cccn2)C1 to have a higher QED value.,C[C@@H]1CCC[NH+](CCC(=O)N(C)Cc2ccccc2-n2cccn2)C1,0.865946954793944
130852,Optimize the molecule CCc1ccc(CN(C)CCc2nccs2)o1 to have a higher QED value.,CCc1ccc(CN(C)CCc2nccs2)o1,0.7890295888722556
77603,Please modify the molecule O=C(Cn1cnnn1)N[C@H]1CCCN(c2ccccc2F)C1=O to increase its QED value.,O=C(Cn1cnnn1)N[C@H]1CCCN(c2ccccc2F)C1=O,0.864385438767176
82817,Please optimize the molecule COC(=O)[C@@H]1C[C@H](O)C[NH+]1Cc1cc(C)c(OC)c(C)c1 to have a lower QED value.,COC(=O)[C@@H]1C[C@H](O)C[NH+]1Cc1cc(C)c(OC)c(C)c1,0.7677770054757039
133459,Modify the molecule CCc1ccc([C@@H](C)C(=O)Nc2cc(-c3nnco3)ccc2C)cc1 to decrease its QED value.,CCc1ccc([C@@H](C)C(=O)Nc2cc(-c3nnco3)ccc2C)cc1,0.7524692960871594
60078,Modify the molecule CCOC(=O)c1cnc(C(F)(F)C(F)F)nc1-c1ccccc1C to have a lower QED value.,CCOC(=O)c1cnc(C(F)(F)C(F)F)nc1-c1ccccc1C,0.6090471068244396
234001,Optimize the molecule NS(=O)(=O)c1ccc(N/N=C(\c2ccccc2)c2ccncc2)cc1 to have a lower QED value.,NS(=O)(=O)c1ccc(N/N=C(\c2ccccc2)c2ccncc2)cc1,0.5446269008637755
194725,Optimize the molecule CCCC[C@@H](C)NC(=O)c1ccc(C)cc1NN to have a higher QED value.,CCCC[C@@H](C)NC(=O)c1ccc(C)cc1NN,0.5359910720311016
176928,Please optimize the molecule COc1ccc(C)cc1NC(=O)[C@@H]1CCC[NH+]1Cc1cccnc1C to have a lower QED value.,COc1ccc(C)cc1NC(=O)[C@@H]1CCC[NH+]1Cc1cccnc1C,0.8739586551095134
94445,Optimize the molecule Cc1ccc(C(=O)[C@H](C)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)c2)cc1 to have a higher QED value.,Cc1ccc(C(=O)[C@H](C)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3=O)c2)cc1,0.5549617312575901
38309,Modify the molecule Fc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1 to increase its QED value.,Fc1ccc(N2CC[NH+]([C@@H]3CCCN(Cc4cccc5c4OCO5)C3)CC2)cc1,0.8523918549329775
186869,Optimize the molecule C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc[nH]2)[C@@H]1C to have a lower QED value.,C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2ccc[nH]2)[C@@H]1C,0.8286192925525826
45550,Please optimize the molecule N#C[C@]1([C@H](O)c2ccccc2Br)CCOc2ccccc21 to have a lower QED value.,N#C[C@]1([C@H](O)c2ccccc2Br)CCOc2ccccc21,0.9032907758182565
159118,Optimize the molecule COc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1OC to have a higher QED value.,COc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1OC,0.3743896747093721
33719,Please optimize the molecule C[C@@H]([NH2+]C1CCC(Oc2ccc(C#N)cn2)CC1)c1ccccc1[N+](=O)[O-] to have a lower QED value.,C[C@@H]([NH2+]C1CCC(Oc2ccc(C#N)cn2)CC1)c1ccccc1[N+](=O)[O-],0.6240796950192323
44770,Please optimize the molecule CN(Cc1ccc(N(C)C)cc1)C(=O)Cn1cc(Br)c(=O)[nH]c1=O to have a higher QED value.,CN(Cc1ccc(N(C)C)cc1)C(=O)Cn1cc(Br)c(=O)[nH]c1=O,0.820441453106936
125321,Please optimize the molecule CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCCC2)CC1 to have a higher QED value.,CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCCC2)CC1,0.7970211272593474
2401,Optimize the molecule COc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2cc(C)c(C)cc2C)cc1 to have a lower QED value.,COc1ccc(-n2nnnc2S[C@@H](C)C(=O)c2cc(C)c(C)cc2C)cc1,0.47470094790871464
92928,Modify the molecule C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCOCC1 to have a higher QED value.,C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C1CCOCC1,0.9118758935046465
122345,Please modify the molecule COc1ccc(-c2nc(Cc3ccc(OC)c(OC)c3)no2)cc1 to increase its QED value.,COc1ccc(-c2nc(Cc3ccc(OC)c(OC)c3)no2)cc1,0.6918566445509283
182266,Optimize the molecule Cc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccc(N5CCCC5)cc43)CC2)c1 to have a higher QED value.,Cc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccc(N5CCCC5)cc43)CC2)c1,0.6990983917540994
69890,Modify the molecule CC[NH+](CC)CCNC(=O)N[C@H]1CCCC[C@@H]1C to have a lower QED value.,CC[NH+](CC)CCNC(=O)N[C@H]1CCCC[C@@H]1C,0.6462931779582409
55414,Optimize the molecule CC[C@](C)([C@@H](O)Cc1csc(C)n1)[NH+](C)C to have a higher QED value.,CC[C@](C)([C@@H](O)Cc1csc(C)n1)[NH+](C)C,0.7974494005960304
239823,Optimize the molecule Cc1ccc2c(c1)N(C)C(=O)[C@@](C)(C(=O)N1CCc3ccccc3C1)O2 to have a lower QED value.,Cc1ccc2c(c1)N(C)C(=O)[C@@](C)(C(=O)N1CCc3ccccc3C1)O2,0.7432517398391217
228562,Modify the molecule CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)c2ccc(C(N)=O)cc2F)C1 to increase its QED value.,CC1(C)Cc2nc(-c3ccncc3)ncc2[C@H](NC(=O)c2ccc(C(N)=O)cc2F)C1,0.6745460419321748
51421,Optimize the molecule CCCc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)s1 to have a higher QED value.,CCCc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)s1,0.9118655767014837
135634,Modify the molecule CCn1cc[nH+]c1[C@@H](O)[C@]1(C)CCCO1 to have a lower QED value.,CCn1cc[nH+]c1[C@@H](O)[C@]1(C)CCCO1,0.8080324482273604
41491,Modify the molecule O[C@H](c1cc(Cl)ccc1Br)[C@@H]1CCOC2(CCC2)C1 to decrease its QED value.,O[C@H](c1cc(Cl)ccc1Br)[C@@H]1CCOC2(CCC2)C1,0.8557693963486316
74108,Modify the molecule O=C(CCC1CCCC1)N1CCN(S(=O)(=O)CCC2CC2)CC1 to decrease its QED value.,O=C(CCC1CCCC1)N1CCN(S(=O)(=O)CCC2CC2)CC1,0.7127693790156687
92316,Modify the molecule COc1ccccc1CNC(=O)c1ccc(C2CCN(C(=O)[C@@H]3CCCO3)CC2)nc1N to decrease its QED value.,COc1ccccc1CNC(=O)c1ccc(C2CCN(C(=O)[C@@H]3CCCO3)CC2)nc1N,0.7176829322828977
86021,Modify the molecule O=C1CN(C(=O)C[NH+](Cc2ccco2)Cc2ccco2)c2ccccc2N1 to decrease its QED value.,O=C1CN(C(=O)C[NH+](Cc2ccco2)Cc2ccco2)c2ccccc2N1,0.6919280479933625
150957,Optimize the molecule CC(C)Oc1cccc(CNC(=O)CCc2nc3ccccc3s2)c1 to have a lower QED value.,CC(C)Oc1cccc(CNC(=O)CCc2nc3ccccc3s2)c1,0.6868408140219924
175453,Modify the molecule COc1ccc(OC)c(/C=C/C(=O)Nn2cnc3ccccc32)c1 to decrease its QED value.,COc1ccc(OC)c(/C=C/C(=O)Nn2cnc3ccccc32)c1,0.7333627206992617
136865,Please optimize the molecule Cc1noc(CNC(=O)NCC2(C)Cc3ccccc3C2)n1 to have a higher QED value.,Cc1noc(CNC(=O)NCC2(C)Cc3ccccc3C2)n1,0.9045572857503467
65074,Please optimize the molecule COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nc(C)nc2sc3c(c12)CCC3 to have a higher QED value.,COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nc(C)nc2sc3c(c12)CCC3,0.25761396949859655
29170,Please modify the molecule CC(C)Cn1c(C[NH+]2CCC([C@@H](C)N3CCOCC3)CC2)cnc1S(C)(=O)=O to decrease its QED value.,CC(C)Cn1c(C[NH+]2CCC([C@@H](C)N3CCOCC3)CC2)cnc1S(C)(=O)=O,0.7033440483800973
96954,Please modify the molecule CC[C@@H]1CCC[C@@H](NC(=O)/C=C/C2CC2)C1 to increase its QED value.,CC[C@@H]1CCC[C@@H](NC(=O)/C=C/C2CC2)C1,0.7263348169501026
65276,Please optimize the molecule Nn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1cccc2ccccc12 to have a lower QED value.,Nn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1cccc2ccccc12,0.18244249542245566
75280,Please optimize the molecule COc1ccc(C)cc1Nc1ncnc(Nc2cccnc2)c1N to have a higher QED value.,COc1ccc(C)cc1Nc1ncnc(Nc2cccnc2)c1N,0.6628895175800611
142655,Please optimize the molecule CCC[C@@H](C)C[C@H](C)[C@@H](C)[NH2+]C1CC1 to have a lower QED value.,CCC[C@@H](C)C[C@H](C)[C@@H](C)[NH2+]C1CC1,0.6473182630577251
46400,Please modify the molecule c1ccc(-c2cnc(SC3CCCC3)n2Cc2ccco2)cc1 to decrease its QED value.,c1ccc(-c2cnc(SC3CCCC3)n2Cc2ccco2)cc1,0.6439713675944599
211105,Please modify the molecule CC(C)(C)N1C[C@@H](NC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CC1=O to increase its QED value.,CC(C)(C)N1C[C@@H](NC(=O)N[C@@H](CC(F)(F)F)c2ccc(F)cc2)CC1=O,0.7744526800542134
143678,Please optimize the molecule CC(C)n1c(S[C@H]2CCN(C)C2=O)nc2ccccc2c1=O to have a higher QED value.,CC(C)n1c(S[C@H]2CCN(C)C2=O)nc2ccccc2c1=O,0.8152300147253487
184261,Please optimize the molecule Cc1cc(C)n(-c2ccc(CNC(=O)C#Cc3ccccc3)cn2)n1 to have a higher QED value.,Cc1cc(C)n(-c2ccc(CNC(=O)C#Cc3ccccc3)cn2)n1,0.7509431652483183
211541,Please modify the molecule CC[C@H](C)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 to increase its QED value.,CC[C@H](C)NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1,0.9022258116942778
54768,Please modify the molecule O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccccc1Cl to increase its QED value.,O=C(Nc1cccc(Cl)c1N1CCCC1)c1ccccc1Cl,0.8698995200341173
140951,Please optimize the molecule c1ccc(-c2[nH+]cn(CCc3n[nH]c4c3CCCC4)c2[C@@H]2CCOC2)cc1 to have a lower QED value.,c1ccc(-c2[nH+]cn(CCc3n[nH]c4c3CCCC4)c2[C@@H]2CCOC2)cc1,0.7559542381122826
84291,Modify the molecule Cc1ccncc1NC(=O)N1CCC(CN2CCc3ccccc32)CC1 to have a higher QED value.,Cc1ccncc1NC(=O)N1CCC(CN2CCc3ccccc32)CC1,0.9181991637278172
158653,Optimize the molecule COC(=O)[C@H]1C[C@H]1C(=O)N[C@@H](CN1CC[NH+](C)CC1)c1ccccc1 to have a higher QED value.,COC(=O)[C@H]1C[C@H]1C(=O)N[C@@H](CN1CC[NH+](C)CC1)c1ccccc1,0.6809395194021729
176945,Modify the molecule Cc1ccccc1C[NH+](C)CC[C@H]1CCC[C@@H]1[NH3+] to increase its QED value.,Cc1ccccc1C[NH+](C)CC[C@H]1CCC[C@@H]1[NH3+],0.7729259296971449
192517,Modify the molecule CN(C)C1=N/C(=N\c2ccc([N+](=O)[O-])cc2)c2ccccc21 to decrease its QED value.,CN(C)C1=N/C(=N\c2ccc([N+](=O)[O-])cc2)c2ccccc21,0.6311247673349049
181106,Please modify the molecule CC(C)Oc1ccccc1Cn1nc(C(C)(C)C)ccc1=O to decrease its QED value.,CC(C)Oc1ccccc1Cn1nc(C(C)(C)C)ccc1=O,0.8692144299699566
117462,Modify the molecule O=C1CCC2(CC[NH2+]CC2)CN1CCNc1cccnc1 to have a lower QED value.,O=C1CCC2(CC[NH2+]CC2)CN1CCNc1cccnc1,0.8463386904717958
211208,Modify the molecule NC(=O)NCCc1c[nH]c2ccccc12 to have a higher QED value.,NC(=O)NCCc1c[nH]c2ccccc12,0.6924865461437764
180733,Optimize the molecule CC(C)N[C@@]1(C#N)CC[C@H](N2CC[NH+]3CCCC[C@@H]3C2)C1 to have a higher QED value.,CC(C)N[C@@]1(C#N)CC[C@H](N2CC[NH+]3CCCC[C@@H]3C2)C1,0.7981122715357418
110806,Modify the molecule Cc1cc(C)n(CC(=O)N[C@H](c2ccccc2)C2CC2)n1 to increase its QED value.,Cc1cc(C)n(CC(=O)N[C@H](c2ccccc2)C2CC2)n1,0.9168782501030803
101159,Please optimize the molecule CCC1(CNC(=O)C(=O)Nc2cccc3cnccc23)CC1 to have a higher QED value.,CCC1(CNC(=O)C(=O)Nc2cccc3cnccc23)CC1,0.851681657977557
118564,Modify the molecule NC(=O)CCn1c(C2CC2)nnc1[S@](=O)Cc1ccc(F)c(F)c1 to have a higher QED value.,NC(=O)CCn1c(C2CC2)nnc1[S@](=O)Cc1ccc(F)c(F)c1,0.8178546867041951
77822,Modify the molecule O=C(Nc1nc2c(s1)CN(C/C=C/c1ccccc1)CC2)[C@@H]1CCCO1 to have a higher QED value.,O=C(Nc1nc2c(s1)CN(C/C=C/c1ccccc1)CC2)[C@@H]1CCCO1,0.8783204231527123
186844,Optimize the molecule COc1ccc(Cl)cc1NC1=NC(=O)C[C@@H](C(=O)Nc2ccc(C)cc2)S1 to have a lower QED value.,COc1ccc(Cl)cc1NC1=NC(=O)C[C@@H](C(=O)Nc2ccc(C)cc2)S1,0.8030252163329271
143590,Please modify the molecule COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2cc3cc(C)ccc3n2C)CC1 to decrease its QED value.,COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2cc3cc(C)ccc3n2C)CC1,0.6494774461238386
161653,Modify the molecule CN(C(=O)CSc1nncs1)c1ccc(Br)cn1 to have a lower QED value.,CN(C(=O)CSc1nncs1)c1ccc(Br)cn1,0.7969763517979985
156878,Please modify the molecule Cc1nc2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2o1 to decrease its QED value.,Cc1nc2ccc(NC(=O)c3cccc(N4CCCC4=O)c3)cc2o1,0.7944942961141266
53924,Please optimize the molecule Cc1ccc(C(=O)N[C@@H]2[C@H]3CCC[C@H]3[C@H]2c2ccccc2)cn1 to have a lower QED value.,Cc1ccc(C(=O)N[C@@H]2[C@H]3CCC[C@H]3[C@H]2c2ccccc2)cn1,0.939157582505086
183870,Modify the molecule CCc1ccc([C@@H]([NH2+]Cc2noc(C3CC3)n2)C(C)C)cc1 to decrease its QED value.,CCc1ccc([C@@H]([NH2+]Cc2noc(C3CC3)n2)C(C)C)cc1,0.8550082733338792
70769,Optimize the molecule Cc1nn(CC(=O)N2CCCCCCC2)c(=O)c2ccccc12 to have a higher QED value.,Cc1nn(CC(=O)N2CCCCCCC2)c(=O)c2ccccc12,0.8557492889136888
53288,Please optimize the molecule CN(C)[C@H](C[NH2+]Cc1cccn1C)c1ccco1 to have a lower QED value.,CN(C)[C@H](C[NH2+]Cc1cccn1C)c1ccco1,0.8274565135129213
174693,Optimize the molecule C[C@@H](C(=O)N1CC[C@@H](Nc2ccccc2)C1)c1ccc2c(c1)OCCO2 to have a lower QED value.,C[C@@H](C(=O)N1CC[C@@H](Nc2ccccc2)C1)c1ccc2c(c1)OCCO2,0.9174976138889364
238425,Please optimize the molecule C[C@H]1CC(C(=O)Nc2ccccc2N2CCC(C(N)=O)CC2)C[C@@H](C)O1 to have a lower QED value.,C[C@H]1CC(C(=O)Nc2ccccc2N2CCC(C(N)=O)CC2)C[C@@H](C)O1,0.8650732147455689
53318,Please modify the molecule CCc1ccc([C@H](C)NC(=O)NC[C@@H](C)C[C@@H](C)O)cc1 to increase its QED value.,CCc1ccc([C@H](C)NC(=O)NC[C@@H](C)C[C@@H](C)O)cc1,0.7231820368636676
51192,Optimize the molecule Cn1ccnc(N[C@H]2C=C[C@H](C(=O)[O-])C2)c1=O to have a higher QED value.,Cn1ccnc(N[C@H]2C=C[C@H](C(=O)[O-])C2)c1=O,0.66977032854143
115066,Modify the molecule Cc1ccc2c(c1)=[NH+][C@H](SCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])[NH+]=2 to decrease its QED value.,Cc1ccc2c(c1)=[NH+][C@H](SCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])[NH+]=2,0.4410721242170682
60697,Please optimize the molecule COC(=O)/C(=C(/F)SCC(=O)c1ccccc1)C(F)(F)F to have a higher QED value.,COC(=O)/C(=C(/F)SCC(=O)c1ccccc1)C(F)(F)F,0.3600040904736173
174535,Please modify the molecule Cc1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1C)C(=O)CO2 to increase its QED value.,Cc1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1C)C(=O)CO2,0.9287988560785093
247280,Please modify the molecule O=C(c1sccc1-n1cccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 to increase its QED value.,O=C(c1sccc1-n1cccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1,0.4424159625611426
34247,Optimize the molecule Cc1ccc(N)c(SCCOc2ccccc2C(=O)[O-])c1 to have a higher QED value.,Cc1ccc(N)c(SCCOc2ccccc2C(=O)[O-])c1,0.5023215530689082
183843,Please modify the molecule Cc1ccc(C(=O)CCC(=O)N[C@H](CO)c2ccco2)cc1C to increase its QED value.,Cc1ccc(C(=O)CCC(=O)N[C@H](CO)c2ccco2)cc1C,0.7699713734552387
194613,Please optimize the molecule Cc1nc(CNC(=O)N(CC[NH+](C)C)Cc2ccccc2)no1 to have a higher QED value.,Cc1nc(CNC(=O)N(CC[NH+](C)C)Cc2ccccc2)no1,0.7664394176477124
30953,Modify the molecule Cc1noc(C)c1COc1cccc([C@H](C)O)c1 to have a lower QED value.,Cc1noc(C)c1COc1cccc([C@H](C)O)c1,0.9020938131999822
157955,Please modify the molecule CCN(CC)C(=O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(=O)n(C)c1 to decrease its QED value.,CCN(CC)C(=O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])c(=O)n(C)c1,0.6153459398247212
50487,Optimize the molecule CC[C@@](C)(C(=O)[O-])n1nnnc1[C@@H]1[C@H](C)[C@H](C)O[C@@H]1C to have a higher QED value.,CC[C@@](C)(C(=O)[O-])n1nnnc1[C@@H]1[C@H](C)[C@H](C)O[C@@H]1C,0.775341010036854
235054,Modify the molecule CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Cc1n[nH]c2ccccc12 to increase its QED value.,CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)Cc1n[nH]c2ccccc12,0.8814796552709391
168867,Please optimize the molecule CSCc1cccc(NC(=O)C2CCN(C(=O)N(C)C)CC2)c1 to have a lower QED value.,CSCc1cccc(NC(=O)C2CCN(C(=O)N(C)C)CC2)c1,0.9203727751768523
135403,Please optimize the molecule CCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1 to have a higher QED value.,CCC(C)(C)n1nnnc1[C@H](c1ccccc1)[NH+]1CCN(c2ccc(OC)cc2)CC1,0.6345091407336093
94999,Modify the molecule COc1ccc2ccc(OCc3nc(C(=O)N(C)[C@H](C)c4cccnc4)co3)cc2c1 to decrease its QED value.,COc1ccc2ccc(OCc3nc(C(=O)N(C)[C@H](C)c4cccnc4)co3)cc2c1,0.43581013969953314
223910,Modify the molecule COc1ccc(-c2nc(SCC(C)C)nc([O-])c2C#N)cc1 to have a higher QED value.,COc1ccc(-c2nc(SCC(C)C)nc([O-])c2C#N)cc1,0.6232260856558758
178907,Please modify the molecule Cc1sc2nc(S[C@H](C)C(=O)NCc3ccccc3)n(C3CCCC3)c(=O)c2c1C to decrease its QED value.,Cc1sc2nc(S[C@H](C)C(=O)NCc3ccccc3)n(C3CCCC3)c(=O)c2c1C,0.43246713656611735
210015,Modify the molecule Cn1c(=S)n(CCSc2nc3ccccc3n2-c2ccccc2)c2ccccc21 to have a lower QED value.,Cn1c(=S)n(CCSc2nc3ccccc3n2-c2ccccc2)c2ccccc21,0.26603101343317737
230797,Please optimize the molecule CCOc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cn1 to have a higher QED value.,CCOc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cn1,0.7555072313705847
216693,Modify the molecule CC(C)c1ccc(CCC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1 to have a lower QED value.,CC(C)c1ccc(CCC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1,0.7203840649235698
165226,Please optimize the molecule C[C@@H]1N=C(c2ccc(I)cc2)[C@@H]2[C@@H](c3ccc(F)cc3)N12 to have a higher QED value.,C[C@@H]1N=C(c2ccc(I)cc2)[C@@H]2[C@@H](c3ccc(F)cc3)N12,0.557298711414376
33837,Modify the molecule Cc1cc(C(=O)N2CCN(Cc3ccccn3)CC2)c2c(=O)[nH]n(C)c2n1 to increase its QED value.,Cc1cc(C(=O)N2CCN(Cc3ccccn3)CC2)c2c(=O)[nH]n(C)c2n1,0.7449260269638925
156113,Please optimize the molecule CC(C)C[C@@H](O)C1CC[NH+](Cc2cc(F)cc(Cl)c2)CC1 to have a higher QED value.,CC(C)C[C@@H](O)C1CC[NH+](Cc2cc(F)cc(Cl)c2)CC1,0.8579353254517117
139959,Please optimize the molecule Cc1nn(C)c(Cl)c1/C=C/C(=O)N(CCC(F)(F)F)C1CCCC1 to have a higher QED value.,Cc1nn(C)c(Cl)c1/C=C/C(=O)N(CCC(F)(F)F)C1CCCC1,0.7379829597307025
219372,Modify the molecule CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C to increase its QED value.,CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C,0.8029091720557344
188,Modify the molecule CC#CCC(=O)C1([NH+](CC)CC)CCCC1 to decrease its QED value.,CC#CCC(=O)C1([NH+](CC)CC)CCCC1,0.693726463368408
150359,Optimize the molecule CC(C)(C)Oc1cc(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])ccn1 to have a lower QED value.,CC(C)(C)Oc1cc(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])ccn1,0.6561022827648951
44361,Modify the molecule C[C@@H]1C[C@@H](C)CN(C(=O)NCc2cccnc2Oc2cccc(F)c2)C1 to decrease its QED value.,C[C@@H]1C[C@@H](C)CN(C(=O)NCc2cccnc2Oc2cccc(F)c2)C1,0.8921280068033294
198976,Modify the molecule COc1cccc(-c2cc(C(=O)NCC[NH+]3CCC[C@H](C(N)=O)C3)n[nH]2)c1 to increase its QED value.,COc1cccc(-c2cc(C(=O)NCC[NH+]3CCC[C@H](C(N)=O)C3)n[nH]2)c1,0.5291503056396049
207451,Please modify the molecule CC(C)c1nn(C)cc1CN(C)C(=O)c1cnc(Oc2ccccc2)cn1 to decrease its QED value.,CC(C)c1nn(C)cc1CN(C)C(=O)c1cnc(Oc2ccccc2)cn1,0.6693182437679008
225154,Modify the molecule CC(C)C[C@H](C(=O)Nc1nccs1)N1C(=O)c2ccccc2C1=O to have a higher QED value.,CC(C)C[C@H](C(=O)Nc1nccs1)N1C(=O)c2ccccc2C1=O,0.8467832240802171
84691,Optimize the molecule Cc1ncccc1C[NH+]1CCC([C@H](O)C(F)(F)F)CC1 to have a lower QED value.,Cc1ncccc1C[NH+]1CCC([C@H](O)C(F)(F)F)CC1,0.874517306353225
195490,Optimize the molecule C[C@@H](c1nc2ccccc2n1C(F)F)[NH+](C)Cc1nnc(C2CC2)n1C to have a higher QED value.,C[C@@H](c1nc2ccccc2n1C(F)F)[NH+](C)Cc1nnc(C2CC2)n1C,0.7324576407061091
54447,Please modify the molecule CC(C)CNC(=O)[C@@H](C)[NH+]1CCC[C@H](c2nnc3n2CCCCC3)C1 to increase its QED value.,CC(C)CNC(=O)[C@@H](C)[NH+]1CCC[C@H](c2nnc3n2CCCCC3)C1,0.8319298700297233
114867,Please optimize the molecule Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc(Cl)cc4Cl)C3=O)c2C)no1 to have a higher QED value.,Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc(Cl)cc4Cl)C3=O)c2C)no1,0.4373612624729853
156057,Modify the molecule N#Cc1ccc(CSCc2ccc(C(N)=O)cc2)cc1 to have a higher QED value.,N#Cc1ccc(CSCc2ccc(C(N)=O)cc2)cc1,0.9159596747218886
110774,Modify the molecule CCc1nn(C)cc1C(=O)N[C@@H](CC)c1ccccc1O to decrease its QED value.,CCc1nn(C)cc1C(=O)N[C@@H](CC)c1ccccc1O,0.8878381711992542
3794,Modify the molecule COc1ccnc(NNC(=O)NC[C@H](c2ccccc2)[NH+](C)C)n1 to increase its QED value.,COc1ccnc(NNC(=O)NC[C@H](c2ccccc2)[NH+](C)C)n1,0.536025911388671
159106,Please modify the molecule CC(C)[C@@H](C)[NH2+][C@@H](c1nc(-c2nc[nH]n2)no1)C(C)C to decrease its QED value.,CC(C)[C@@H](C)[NH2+][C@@H](c1nc(-c2nc[nH]n2)no1)C(C)C,0.8266471015140343
95285,Modify the molecule O=C(Nc1ccc(Cl)cc1)c1ccc(Cn2cccn2)o1 to have a higher QED value.,O=C(Nc1ccc(Cl)cc1)c1ccc(Cn2cccn2)o1,0.8028557680207652
22932,Modify the molecule C[C@H](c1nc(=O)c2ccccc2[nH]1)[NH+]1CCN(c2ncccn2)CC1 to have a lower QED value.,C[C@H](c1nc(=O)c2ccccc2[nH]1)[NH+]1CCN(c2ncccn2)CC1,0.7127317466517532
167929,Modify the molecule Cc1nn(C)cc1-c1cc(C(=O)[O-])n2nc(C)c(Br)c2n1 to have a lower QED value.,Cc1nn(C)cc1-c1cc(C(=O)[O-])n2nc(C)c(Br)c2n1,0.6851622996470704
108477,Optimize the molecule CC[C@H](Cc1ccc(C)cc1)[NH2+][C@@H]1CCc2nc(COC)nn2C1 to have a higher QED value.,CC[C@H](Cc1ccc(C)cc1)[NH2+][C@@H]1CCc2nc(COC)nn2C1,0.8399220854716198
37309,Modify the molecule C[C@@H](N[C@H]1CCN(C)C1=O)c1ccc(SCC(F)(F)F)cc1 to decrease its QED value.,C[C@@H](N[C@H]1CCN(C)C1=O)c1ccc(SCC(F)(F)F)cc1,0.8404898807637596
150790,Modify the molecule O=C(Nc1ccc(F)c(F)c1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 to increase its QED value.,O=C(Nc1ccc(F)c(F)c1)N1CCC[C@H](c2nnc3n2CCCCC3)C1,0.8706751537150943
217573,Please modify the molecule C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1 to decrease its QED value.,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1,0.8343689189684026
239035,Modify the molecule CC(C)Cn1c(S[C@@H](C)C(=O)N(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3 to have a lower QED value.,CC(C)Cn1c(S[C@@H](C)C(=O)N(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3,0.5586466019647799
47524,Modify the molecule CC(C)(C)n1cc(C(=O)Nc2cnn(-c3ccccc3F)c2)cn1 to increase its QED value.,CC(C)(C)n1cc(C(=O)Nc2cnn(-c3ccccc3F)c2)cn1,0.8031510686747657
73993,Modify the molecule CC[C@@H]1CC[C@H]([C@]2([NH3+])C[C@@H]2C)C1 to have a higher QED value.,CC[C@@H]1CC[C@H]([C@]2([NH3+])C[C@@H]2C)C1,0.6513335695408824
41786,Modify the molecule Cn1ccnc1[C@@H](NC(=O)[C@H]1COc2ccccc2C1)c1ccccc1 to increase its QED value.,Cn1ccnc1[C@@H](NC(=O)[C@H]1COc2ccccc2C1)c1ccccc1,0.78949242833533
205583,Modify the molecule CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl to increase its QED value.,CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl,0.6252920414548505
109772,Optimize the molecule CCS(=O)(=O)c1cccc(NCc2ncc(-c3cccs3)o2)c1 to have a lower QED value.,CCS(=O)(=O)c1cccc(NCc2ncc(-c3cccs3)o2)c1,0.7332317029218114
34129,Please modify the molecule CCc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)s1 to increase its QED value.,CCc1nnc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)s1,0.5691899006598983
64024,Modify the molecule Cc1cc(C)n(CC[C@@H]2CCC[C@@]2(CO)[NH2+]C2CC2)n1 to have a lower QED value.,Cc1cc(C)n(CC[C@@H]2CCC[C@@]2(CO)[NH2+]C2CC2)n1,0.8199000223219146
204109,Please modify the molecule Cc1cccc(OCCCC(=O)Nc2ccccc2F)c1 to increase its QED value.,Cc1cccc(OCCCC(=O)Nc2ccccc2F)c1,0.8174154692492026
184335,Modify the molecule CCn1cc[nH+]c1CC(=O)CCCCl to have a higher QED value.,CCn1cc[nH+]c1CC(=O)CCCCl,0.6621586985458682
127684,Please modify the molecule C[NH2+][C@H](Cc1nc(C)c(C)s1)c1cccc(C)c1 to decrease its QED value.,C[NH2+][C@H](Cc1nc(C)c(C)s1)c1cccc(C)c1,0.9002711342680841
58787,Please modify the molecule Cn1cc(C[C@H]2CCN(C(=O)c3c[nH]c4nccc(Cl)c34)C2)cn1 to increase its QED value.,Cn1cc(C[C@H]2CCN(C(=O)c3c[nH]c4nccc(Cl)c34)C2)cn1,0.7946395102479124
128077,Please optimize the molecule CCCn1nc(C)c(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C to have a lower QED value.,CCCn1nc(C)c(C(=O)N2CCC[C@@H]([C@@H]3Nc4ccccc4S(=O)(=O)N3)C2)c1C,0.7753869583514623
13547,Modify the molecule CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cccc(F)c1 to decrease its QED value.,CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cccc(F)c1,0.888951831957394
154911,Modify the molecule C[NH+]1CCC(N(CC(=O)[O-])C(C)(C)C)CC1 to have a higher QED value.,C[NH+]1CCC(N(CC(=O)[O-])C(C)(C)C)CC1,0.6403779036588358
215456,Optimize the molecule Cc1ccccc1-c1nnn(C[C@H](O)COc2ccc(C#N)cc2)n1 to have a higher QED value.,Cc1ccccc1-c1nnn(C[C@H](O)COc2ccc(C#N)cc2)n1,0.7394547308043666
95248,Please optimize the molecule Cn1ccnc1COC(=O)[C@@]1(C)CCCO1 to have a higher QED value.,Cn1ccnc1COC(=O)[C@@]1(C)CCCO1,0.7195574895932654
121676,Please modify the molecule CCc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc1C to decrease its QED value.,CCc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc1C,0.6834744533160431
78427,Optimize the molecule COc1cc(C#N)cc(Cl)c1OC(=O)CCc1ccsc1 to have a lower QED value.,COc1cc(C#N)cc(Cl)c1OC(=O)CCc1ccsc1,0.6201907345976087
173177,Please modify the molecule CC(C)[NH+]1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccccc2)CC1 to increase its QED value.,CC(C)[NH+]1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccccc2)CC1,0.7530460490369736
99547,Optimize the molecule Cn1cc(C(=O)N2CCC(C[NH+]3CCCC3)CC2)c(C(C)(C)C)n1 to have a lower QED value.,Cn1cc(C(=O)N2CCC(C[NH+]3CCCC3)CC2)c(C(C)(C)C)n1,0.9045491364237868
92243,Please optimize the molecule CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)Cc1ccc2c(c1)CCO2 to have a lower QED value.,CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)Cc1ccc2c(c1)CCO2,0.7873870010146079
2559,Please modify the molecule O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2 to increase its QED value.,O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2,0.7256668815671866
32013,Please optimize the molecule COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Cl)cc3n2)cc1 to have a higher QED value.,COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Cl)cc3n2)cc1,0.5487966969213747
77265,Please optimize the molecule O=C1CC[C@H]2C[NH+](Cc3cc(F)cc(Cl)c3)CC[C@H]2N1CCCO to have a higher QED value.,O=C1CC[C@H]2C[NH+](Cc3cc(F)cc(Cl)c3)CC[C@H]2N1CCCO,0.8348779199919296
105201,Modify the molecule O=C(OCc1csc(Br)c1)c1cccc2c1OCCO2 to increase its QED value.,O=C(OCc1csc(Br)c1)c1cccc2c1OCCO2,0.7889922060584199
15857,Modify the molecule C=Cc1cccc(C[NH+]2CC[C@@](O)(C3CC3)[C@H](C)C2)c1 to increase its QED value.,C=Cc1cccc(C[NH+]2CC[C@@](O)(C3CC3)[C@H](C)C2)c1,0.8595044308238506
137047,Modify the molecule CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC(=O)c1ccncc1)[C@@H]2Br to have a lower QED value.,CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC(=O)c1ccncc1)[C@@H]2Br,0.6239606452503627
171039,Optimize the molecule CC[C@H](NC(=O)NC[C@H]1CN(CC(C)C)CCO1)c1ccncc1 to have a lower QED value.,CC[C@H](NC(=O)NC[C@H]1CN(CC(C)C)CCO1)c1ccncc1,0.8020604121175007
116167,Optimize the molecule CC(C)(C)OC(=O)N[C@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)[O-] to have a higher QED value.,CC(C)(C)OC(=O)N[C@H](Cc1ccc(N=[N+]=[N-])cc1)C(=O)[O-],0.5051122385831481
4613,Modify the molecule Cc1nc(C)c(C[NH2+]C[C@H](C(C)C)N2CCOCC2)s1 to increase its QED value.,Cc1nc(C)c(C[NH2+]C[C@H](C(C)C)N2CCOCC2)s1,0.8573912701944151
197447,Please modify the molecule CC(C)c1ocnc1C[S@@](=O)[C@@H](C)c1ccc(F)c(F)c1 to decrease its QED value.,CC(C)c1ocnc1C[S@@](=O)[C@@H](C)c1ccc(F)c(F)c1,0.8348840717230216
239050,Modify the molecule NC(=O)C[C@H](NS(=O)(=O)c1cccc2nsnc12)C1CCCCC1 to increase its QED value.,NC(=O)C[C@H](NS(=O)(=O)c1cccc2nsnc12)C1CCCCC1,0.8064661405477564
181043,Modify the molecule COC(=O)Nc1ccc(NC(=O)N2CCC[C@H]2c2ccc(C)c(C)c2)cc1 to increase its QED value.,COC(=O)Nc1ccc(NC(=O)N2CCC[C@H]2c2ccc(C)c(C)c2)cc1,0.8144735650797371
15779,Modify the molecule COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)c1 to have a higher QED value.,COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)c1,0.5863147529412839
218704,Please modify the molecule CC[C@@H]1CCCC[C@H]1[C@H](O)C(C)(C)N1CCOCC1 to increase its QED value.,CC[C@@H]1CCCC[C@H]1[C@H](O)C(C)(C)N1CCOCC1,0.8514828769255948
35487,Optimize the molecule C[C@H](CCCO)NC(=O)c1cc(C2CC2)on1 to have a lower QED value.,C[C@H](CCCO)NC(=O)c1cc(C2CC2)on1,0.7860123402864743
224676,Modify the molecule COc1ccc2c(c1)CN(C(=O)c1cccc3cc[nH]c13)CC2 to have a higher QED value.,COc1ccc2c(c1)CN(C(=O)c1cccc3cc[nH]c13)CC2,0.7886959198620436
119970,Modify the molecule CCOC(=O)N[C@@H]1CCCN(Cn2nc(C3CC3)sc2=S)C1 to have a higher QED value.,CCOC(=O)N[C@@H]1CCCN(Cn2nc(C3CC3)sc2=S)C1,0.8339172107314965
57054,Optimize the molecule CS(=O)(=O)CCC(=O)N1CCCc2cc(Cl)cc(F)c21 to have a lower QED value.,CS(=O)(=O)CCC(=O)N1CCCc2cc(Cl)cc(F)c21,0.8578966448762603
9215,Please optimize the molecule C[C@H]1CC(C(=O)NCc2ccc(C(F)(F)F)cc2)C[C@H](C)O1 to have a higher QED value.,C[C@H]1CC(C(=O)NCc2ccc(C(F)(F)F)cc2)C[C@H](C)O1,0.926547971938649
163158,Modify the molecule CCC[C@@H]1CN(C(=O)Nc2cc(OC)ccc2OC)C[C@H]1[NH+](C)C to increase its QED value.,CCC[C@@H]1CN(C(=O)Nc2cc(OC)ccc2OC)C[C@H]1[NH+](C)C,0.8273306935711174
195918,Optimize the molecule COc1ccc(-c2n[nH]cc2C[NH+](C)[C@H](C)c2ccc3c(c2)OCCO3)c(F)c1 to have a higher QED value.,COc1ccc(-c2n[nH]cc2C[NH+](C)[C@H](C)c2ccc3c(c2)OCCO3)c(F)c1,0.6704507051266638
85742,Please optimize the molecule Cc1cc(CN2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)on1 to have a higher QED value.,Cc1cc(CN2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)on1,0.8424159751121095
136116,Modify the molecule O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NC1CCCCC1 to have a higher QED value.,O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NC1CCCCC1,0.8616364368985749
20655,Please optimize the molecule CC[C@H](C[NH3+])C(=O)N[C@@H](C)c1c(C)noc1C to have a lower QED value.,CC[C@H](C[NH3+])C(=O)N[C@@H](C)c1c(C)noc1C,0.7958299072719994
150332,Please optimize the molecule NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S to have a lower QED value.,NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S,0.40582596014357325
153878,Modify the molecule CC(C)[C@H](C)N(C(=O)c1ccc2c(c1)NC(=O)CCS2)C1CC1 to decrease its QED value.,CC(C)[C@H](C)N(C(=O)c1ccc2c(c1)NC(=O)CCS2)C1CC1,0.9128934178707641
32285,Modify the molecule Cc1ccc(Nc2[nH+]c3ccccc3c(=O)s2)cc1 to increase its QED value.,Cc1ccc(Nc2[nH+]c3ccccc3c(=O)s2)cc1,0.7764107764571612
33060,Modify the molecule COc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl to increase its QED value.,COc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,0.8206362036945897
12379,Please optimize the molecule COCCNC(=O)c1cccc([N-]S(=O)(=O)c2cccc3cccnc23)c1 to have a higher QED value.,COCCNC(=O)c1cccc([N-]S(=O)(=O)c2cccc3cccnc23)c1,0.6313853741035863
219540,Please optimize the molecule CO[C@@H](C)c1nc(C)c(Br)c(N)n1 to have a higher QED value.,CO[C@@H](C)c1nc(C)c(Br)c(N)n1,0.8642877283673233
111513,Optimize the molecule Cn1c(CCNC(=O)Cc2ccc3c(c2)OCC3)nc2ccccc21 to have a higher QED value.,Cn1c(CCNC(=O)Cc2ccc3c(c2)OCC3)nc2ccccc21,0.7789263740107447
24294,Optimize the molecule CC(=O)CC(=O)N[C@H](C)CCCO to have a higher QED value.,CC(=O)CC(=O)N[C@H](C)CCCO,0.5853775178662376
107601,Please optimize the molecule Cc1cc(C)c(NC(=O)CN(C)c2cncc(-n3ccnc3C)n2)c(C)c1 to have a lower QED value.,Cc1cc(C)c(NC(=O)CN(C)c2cncc(-n3ccnc3C)n2)c(C)c1,0.7531782460642253
105060,Please optimize the molecule Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(C)cc(C)c2)cc1 to have a lower QED value.,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(C)cc(C)c2)cc1,0.6605214220777343
206119,Optimize the molecule Cc1ccc([O-])c(CN2CCN(Cc3cnn(-c4ccccc4)c3)CC2)[nH+]1 to have a lower QED value.,Cc1ccc([O-])c(CN2CCN(Cc3cnn(-c4ccccc4)c3)CC2)[nH+]1,0.687230359570851
245780,Modify the molecule COc1ccccc1[C@H](CC[NH2+][C@H]1C[C@@H](C)N(C)C[C@H]1C)c1ccco1 to have a lower QED value.,COc1ccccc1[C@H](CC[NH2+][C@H]1C[C@@H](C)N(C)C[C@H]1C)c1ccco1,0.8278873585771702
249169,Modify the molecule CCc1ccc(CC(CO)(CO)c2ccccc2Cl)cc1 to have a higher QED value.,CCc1ccc(CC(CO)(CO)c2ccccc2Cl)cc1,0.8588338139945847
117053,Modify the molecule COc1ccc(C(=O)NC[C@@H](O)c2c(F)cccc2F)nn1 to increase its QED value.,COc1ccc(C(=O)NC[C@@H](O)c2c(F)cccc2F)nn1,0.8675296160144584
220914,Please optimize the molecule CN(CCc1ccccn1)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCC(O)CC1 to have a lower QED value.,CN(CCc1ccccn1)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCC(O)CC1,0.6956374717737858
13931,Please optimize the molecule CC(=O)Nc1cn(-c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cn1 to have a lower QED value.,CC(=O)Nc1cn(-c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cn1,0.7423292420616088
83438,Optimize the molecule COc1ccc(-c2nn(C)c3sc(C(=O)NCCc4cccc(C)c4)cc23)cc1OC to have a higher QED value.,COc1ccc(-c2nn(C)c3sc(C(=O)NCCc4cccc(C)c4)cc23)cc1OC,0.4607752948406338
29896,Modify the molecule C[C@@H](C[C@H]1CCCCC[NH2+]1)Nc1ccccc1N(C)C to increase its QED value.,C[C@@H](C[C@H]1CCCCC[NH2+]1)Nc1ccccc1N(C)C,0.8655444201183551
106816,Modify the molecule CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1 to decrease its QED value.,CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)c1,0.5484290410061717
210193,Modify the molecule CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2ccccc2)cc1Cl to decrease its QED value.,CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(-c2ccccc2)cc1Cl,0.5743286250153468
74948,Optimize the molecule N#Cc1ccc(Cl)cc1NC(=O)c1ccc(Br)s1 to have a lower QED value.,N#Cc1ccc(Cl)cc1NC(=O)c1ccc(Br)s1,0.8856900059226935
163401,Modify the molecule O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1 to have a higher QED value.,O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1,0.4672364091481125
4897,Modify the molecule Cc1cc([C@H](O)Cc2ccc(Br)s2)c2ccccc2n1 to decrease its QED value.,Cc1cc([C@H](O)Cc2ccc(Br)s2)c2ccccc2n1,0.7478168053273831
129715,Optimize the molecule NC(=O)Cn1nc(-n2cncn2)ccc1=O to have a lower QED value.,NC(=O)Cn1nc(-n2cncn2)ccc1=O,0.6633187604343229
163285,Modify the molecule Cc1c(CS(=O)(=O)[C@H](C)c2ccccc2)cccc1[N+](=O)[O-] to decrease its QED value.,Cc1c(CS(=O)(=O)[C@H](C)c2ccccc2)cccc1[N+](=O)[O-],0.6231611850876683
63970,Optimize the molecule CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)C[NH3+] to have a higher QED value.,CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)C[NH3+],0.7312345087800786
82880,Modify the molecule CC[C@](C)(C[NH3+])[C@H](O)CCc1ccccc1 to increase its QED value.,CC[C@](C)(C[NH3+])[C@H](O)CCc1ccccc1,0.7549870074758774
20494,Optimize the molecule NC(=O)c1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 to have a higher QED value.,NC(=O)c1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1,0.6475366633552965
226277,Please optimize the molecule O=c1c2ccccc2ncn1CC(O)Cn1cnc2ccccc2c1=O to have a higher QED value.,O=c1c2ccccc2ncn1CC(O)Cn1cnc2ccccc2c1=O,0.5978126907346071
225682,Optimize the molecule COc1ccc2nc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)OC(C)C)sc2c1 to have a higher QED value.,COc1ccc2nc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)OC(C)C)sc2c1,0.6365444967649857
104497,Modify the molecule C[C@]1(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)Sc2ccccc2NC1=O to increase its QED value.,C[C@]1(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)Sc2ccccc2NC1=O,0.634239123473975
185276,Modify the molecule COc1ccccc1CN(CCO)C(=O)N[C@H](C)c1ccc(C)cc1 to decrease its QED value.,COc1ccccc1CN(CCO)C(=O)N[C@H](C)c1ccc(C)cc1,0.8117026527584069
38254,Modify the molecule C[C@@]([NH3+])(Cc1cccc(O)c1)c1cccc(Cl)c1 to have a lower QED value.,C[C@@]([NH3+])(Cc1cccc(O)c1)c1cccc(Cl)c1,0.8779787996914696
154362,Optimize the molecule Cc1cccc(OCCCC(=O)Nc2ccc([N+](=O)[O-])cc2C)c1 to have a lower QED value.,Cc1cccc(OCCCC(=O)Nc2ccc([N+](=O)[O-])cc2C)c1,0.4728374630217668
80022,Modify the molecule C[C@H]1CCC[C@@H](NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1 to have a lower QED value.,C[C@H]1CCC[C@@H](NC(=O)NCc2ccc(CN3CCCC3=O)cc2)C1,0.8623972789345593
197678,Optimize the molecule CCc1nc2n(n1)CCC[C@@H]2Nc1ccc(Br)cn1 to have a lower QED value.,CCc1nc2n(n1)CCC[C@@H]2Nc1ccc(Br)cn1,0.9438743338053476
35744,Optimize the molecule CNC(=O)c1ccccc1NS(=O)(=O)c1cccc2ccccc12 to have a higher QED value.,CNC(=O)c1ccccc1NS(=O)(=O)c1cccc2ccccc12,0.7665045343104527
59904,Modify the molecule CCc1ccccc1NC(=O)C(=O)N(C)Cc1csc(Br)c1 to have a lower QED value.,CCc1ccccc1NC(=O)C(=O)N(C)Cc1csc(Br)c1,0.8220462477957903
86882,Modify the molecule O=C(Cc1c[nH]c2ccccc12)NCCN1C(=O)CNC1=O to decrease its QED value.,O=C(Cc1c[nH]c2ccccc12)NCCN1C(=O)CNC1=O,0.6966910329975038
87127,Please optimize the molecule CCn1cc(C[NH+]2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)c2ccccc21 to have a lower QED value.,CCn1cc(C[NH+]2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)c2ccccc21,0.6747392649927197
31815,Modify the molecule COc1cc(CC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)ccc1C to have a lower QED value.,COc1cc(CC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)ccc1C,0.9392358394688788
224769,Please optimize the molecule CC(C)c1nc(NC(=O)NCCc2cn3c([nH+]2)CCCC3)n(C)n1 to have a higher QED value.,CC(C)c1nc(NC(=O)NCCc2cn3c([nH+]2)CCCC3)n(C)n1,0.8632361604357371
33756,Optimize the molecule CC(C)C[NH+](C)[C@H](C)C(=O)Nc1ccc(F)cc1N to have a higher QED value.,CC(C)C[NH+](C)[C@H](C)C(=O)Nc1ccc(F)cc1N,0.6951037215608205
118063,Optimize the molecule O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1 to have a lower QED value.,O=C(C1=C([O-])C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1,0.6740950893053886
210304,Optimize the molecule Cc1ccc(Cl)c(O[C@@H](C)C(=O)NC[C@@H]2CCOC2)c1 to have a lower QED value.,Cc1ccc(Cl)c(O[C@@H](C)C(=O)NC[C@@H]2CCOC2)c1,0.9084894934388426
241986,Modify the molecule COc1cccc(F)c1[C@H](C)NC(=O)N(CCO)Cc1ccccc1 to increase its QED value.,COc1cccc(F)c1[C@H](C)NC(=O)N(CCO)Cc1ccccc1,0.8097678088357992
160197,Modify the molecule O=C(NCc1cccc(Cn2ccnc2)c1)N[C@@H]1CCCC[C@H]1CO to decrease its QED value.,O=C(NCc1cccc(Cn2ccnc2)c1)N[C@@H]1CCCC[C@H]1CO,0.7534384814924594
140000,Optimize the molecule CC(C)CCC(=O)NCc1nc2ccccc2s1 to have a lower QED value.,CC(C)CCC(=O)NCc1nc2ccccc2s1,0.8975157775340524
59591,Please optimize the molecule C[C@@H]1CCC[C@H]([NH+]2CCC(=O)C2)C1 to have a higher QED value.,C[C@@H]1CCC[C@H]([NH+]2CCC(=O)C2)C1,0.6234927442333021
169062,Modify the molecule COc1ccc2[nH]cc([C@H](C)[NH2+][C@H](c3cccc(C)c3)c3ccccn3)c2c1 to increase its QED value.,COc1ccc2[nH]cc([C@H](C)[NH2+][C@H](c3cccc(C)c3)c3ccccn3)c2c1,0.5303113107211527
53927,Modify the molecule O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)OCc1nc2ccccc2s1 to have a higher QED value.,O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)OCc1nc2ccccc2s1,0.49099105491182604
39426,Please optimize the molecule CC(C)NC(=O)c1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1 to have a lower QED value.,CC(C)NC(=O)c1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1,0.8388029502354372
68226,Please optimize the molecule CCC(CC)(CNC(=O)N1CCc2ccc(F)cc2[C@H]1C)S(C)(=O)=O to have a higher QED value.,CCC(CC)(CNC(=O)N1CCc2ccc(F)cc2[C@H]1C)S(C)(=O)=O,0.8661952347692875
186251,Please modify the molecule CCC(=O)N1CCc2cc(C(=O)N[C@H](C#N)c3ccccc3C)ccc21 to decrease its QED value.,CCC(=O)N1CCc2cc(C(=O)N[C@H](C#N)c3ccccc3C)ccc21,0.9221974194363401
97855,Modify the molecule COc1ccc(Cc2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc1 to have a lower QED value.,COc1ccc(Cc2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc1,0.5642166744915694
139732,Modify the molecule Cc1ccc(F)cc1C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C to have a lower QED value.,Cc1ccc(F)cc1C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C,0.7572941838926592
179936,Please modify the molecule CC[C@H](O)[C@H](CC)c1ccc(F)cc1 to increase its QED value.,CC[C@H](O)[C@H](CC)c1ccc(F)cc1,0.7841745368185871
243631,Please optimize the molecule CCCCCc1ccc(OS(=O)(=O)c2cn(C)cn2)cc1 to have a lower QED value.,CCCCCc1ccc(OS(=O)(=O)c2cn(C)cn2)cc1,0.5826440235532262
90632,Please modify the molecule CN1Cc2ccccc2C[C@H]1C(=O)N1CCCOCC1 to decrease its QED value.,CN1Cc2ccccc2C[C@H]1C(=O)N1CCCOCC1,0.7734813348645373
31691,Please modify the molecule C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@H](Oc2ccc(F)c(F)c2)c2ccccc2)C1 to decrease its QED value.,C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@H](Oc2ccc(F)c(F)c2)c2ccccc2)C1,0.813517770859613
126885,Modify the molecule O=C(NCCCn1cc[nH+]c1)N1C[C@@H]2CCCC[C@@]21c1ccccc1 to have a lower QED value.,O=C(NCCCn1cc[nH+]c1)N1C[C@@H]2CCCC[C@@]21c1ccccc1,0.8369055938327171
22560,Modify the molecule O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1 to increase its QED value.,O=C(CCc1ccccc1)NNC(=S)NC(=O)c1ccccc1,0.5929511207148546
222999,Modify the molecule COC[C@H](C)NC(=O)c1cn(C)nc1-c1ccc(F)cc1F to decrease its QED value.,COC[C@H](C)NC(=O)c1cn(C)nc1-c1ccc(F)cc1F,0.9203337084139234
26257,Please modify the molecule Cc1cc(CC(=O)N[C@@H](CO)c2cc(F)c(F)c(F)c2)no1 to increase its QED value.,Cc1cc(CC(=O)N[C@@H](CO)c2cc(F)c(F)c(F)c2)no1,0.8252182399236292
217421,Optimize the molecule CC(C)C(=O)N1CCC[C@@H](C(=O)N2CCNC(=O)C2)C1 to have a lower QED value.,CC(C)C(=O)N1CCC[C@@H](C(=O)N2CCNC(=O)C2)C1,0.7644050090463811
27282,Please optimize the molecule O=C(C[C@@H](O)c1cccc(F)c1)N1CCCC[C@@H]1C1OCCO1 to have a lower QED value.,O=C(C[C@@H](O)c1cccc(F)c1)N1CCCC[C@@H]1C1OCCO1,0.9206627032591082
66858,Modify the molecule CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)N2CCOCC2)CC1 to decrease its QED value.,CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)N2CCOCC2)CC1,0.7148662077282989
226918,Optimize the molecule CCNC(=O)NNC(=O)CSc1cccc2cccc(Cl)c12 to have a higher QED value.,CCNC(=O)NNC(=O)CSc1cccc2cccc(Cl)c12,0.5931517359813396
227322,Please modify the molecule C[C@@H]1[NH2+]CC[C@H]1C(=O)N[C@@H]1CCCc2c1cnn2CCO to decrease its QED value.,C[C@@H]1[NH2+]CC[C@H]1C(=O)N[C@@H]1CCCc2c1cnn2CCO,0.689024845099285
193301,Modify the molecule O=C(c1ccc(C(F)(F)F)cc1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F to have a lower QED value.,O=C(c1ccc(C(F)(F)F)cc1)c1nn(-c2ccccc2)c(=O)cc1C(F)(F)F,0.4702988099138524
204616,Please optimize the molecule O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)Nc1ccncc1 to have a higher QED value.,O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)Nc1ccncc1,0.785779766803697
27922,Please optimize the molecule COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](C)C(=O)c1ccc(C)cc1 to have a higher QED value.,COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](C)C(=O)c1ccc(C)cc1,0.31608483996069253
229713,Optimize the molecule CCCNC(=O)c1ccc(N[C@@H]2CCC(=O)N(C)C2)nc1 to have a higher QED value.,CCCNC(=O)c1ccc(N[C@@H]2CCC(=O)N(C)C2)nc1,0.85576805195562
22942,Please modify the molecule CC(C)[C@H]([NH3+])C(=O)N1CCCC[C@@H]1C[NH+](C)C1CC1 to decrease its QED value.,CC(C)[C@H]([NH3+])C(=O)N1CCCC[C@@H]1C[NH+](C)C1CC1,0.6820144042210893
211529,Optimize the molecule CC(C)[C@@H](NCC(=O)Nc1ccc(Cl)cc1)c1cccnc1 to have a lower QED value.,CC(C)[C@@H](NCC(=O)Nc1ccc(Cl)cc1)c1cccnc1,0.8545612348776839
149087,Optimize the molecule O=C(Nc1ccc(F)cc1I)OCCO to have a lower QED value.,O=C(Nc1ccc(F)cc1I)OCCO,0.8356964778587427
83732,Optimize the molecule OCC[C@@H]1CCC[NH+](Cc2ccc(N3CCOCC3)c(F)c2)C1 to have a higher QED value.,OCC[C@@H]1CCC[NH+](Cc2ccc(N3CCOCC3)c(F)c2)C1,0.8431763966293601
183600,Modify the molecule C[C@H](Oc1cccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1)C(=O)[O-] to increase its QED value.,C[C@H](Oc1cccc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1)C(=O)[O-],0.5052086325359232
217880,Optimize the molecule CC(=O)Nc1nc(CSc2nc3ccccc3[nH]2)cs1 to have a lower QED value.,CC(=O)Nc1nc(CSc2nc3ccccc3[nH]2)cs1,0.7257362672671742
199379,Please optimize the molecule CCOC[C@H]1CCCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C1 to have a lower QED value.,CCOC[C@H]1CCCN(C(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C1,0.7242447515589246
208527,Please modify the molecule O=C(Nc1ccc(F)cc1OCC(F)F)c1cccnc1N1CCCC1 to increase its QED value.,O=C(Nc1ccc(F)cc1OCC(F)F)c1cccnc1N1CCCC1,0.847832291047779
200600,Please optimize the molecule CCC(CC)(NC(=O)Cc1c(F)cccc1F)/C(N)=N/O to have a lower QED value.,CCC(CC)(NC(=O)Cc1c(F)cccc1F)/C(N)=N/O,0.32446392000060825
221445,Modify the molecule CCOc1ccc2c(C(=O)NCC3CC3)cc(=O)oc2c1 to have a higher QED value.,CCOc1ccc2c(C(=O)NCC3CC3)cc(=O)oc2c1,0.8569383146646492
107885,Please optimize the molecule C[C@H](Oc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1OC(F)F to have a higher QED value.,C[C@H](Oc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1OC(F)F,0.6072033110856566
50650,Please modify the molecule COC(=O)COc1cccc(NC(=O)[C@H]2CCO[C@H]2C)c1 to decrease its QED value.,COC(=O)COc1cccc(NC(=O)[C@H]2CCO[C@H]2C)c1,0.8347437585209255
245229,Please modify the molecule C=CCCC[C@H]([NH2+]C)[C@@H]1CN2CCC[C@@H]2CO1 to increase its QED value.,C=CCCC[C@H]([NH2+]C)[C@@H]1CN2CCC[C@@H]2CO1,0.5477768598894307
81126,Please modify the molecule O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1 to decrease its QED value.,O=S(=O)([O-])c1ccc2[nH]c(=S)[nH]c2c1,0.5663364848803055
158909,Modify the molecule COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])C(C)C to decrease its QED value.,COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])C(C)C,0.6439206561823959
221151,Modify the molecule CC(C)NC(=O)Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1 to decrease its QED value.,CC(C)NC(=O)Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1,0.7840727484419651
165705,Please modify the molecule Cc1cccc(-c2nnc([C@@H](C)N3CCn4c(C)nnc4C3)o2)c1 to increase its QED value.,Cc1cccc(-c2nnc([C@@H](C)N3CCn4c(C)nnc4C3)o2)c1,0.7369391971327192
106504,Modify the molecule Cc1cc(C)c(CCNC(=O)CSCC(N)=O)c(C)c1 to increase its QED value.,Cc1cc(C)c(CCNC(=O)CSCC(N)=O)c(C)c1,0.8000361864511065
180837,Optimize the molecule CCn1c(N2CC[NH+](C)CC2)c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O to have a lower QED value.,CCn1c(N2CC[NH+](C)CC2)c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O,0.5178830595108671
162781,Optimize the molecule O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 to have a lower QED value.,O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1,0.6377143691282667
5234,Modify the molecule C[NH2+][C@@H](c1ccnn1C)C1(N(C)C)CCC(C)CC1 to have a lower QED value.,C[NH2+][C@@H](c1ccnn1C)C1(N(C)C)CCC(C)CC1,0.8870893806946099
187736,Optimize the molecule CCc1ccc(C[C@@]2(c3ccc(Br)cc3)NC(N)=NC2=O)cc1 to have a lower QED value.,CCc1ccc(C[C@@]2(c3ccc(Br)cc3)NC(N)=NC2=O)cc1,0.8674384619322708
108139,Modify the molecule CC[NH+](CC(=O)NCc1ccc2c(c1)OCO2)[C@H](C)c1cccc(O)c1 to increase its QED value.,CC[NH+](CC(=O)NCc1ccc2c(c1)OCO2)[C@H](C)c1cccc(O)c1,0.7005357835254928
200172,Optimize the molecule Cc1ccc(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1O to have a lower QED value.,Cc1ccc(CC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1O,0.724367038039568
187607,Optimize the molecule C=C(C)[C@H]([NH2+]CCC)[C@@]1(C)CCCO1 to have a lower QED value.,C=C(C)[C@H]([NH2+]CCC)[C@@]1(C)CCCO1,0.6651974989802776
196985,Please optimize the molecule c1cnc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)nc1 to have a lower QED value.,c1cnc(N2CCC[C@H](c3nc4ccccc4[nH]3)C2)nc1,0.7833399053918882
106399,Modify the molecule COc1cccc(NC(=O)CCn2cnc3c(cnn3C)c2=O)c1 to increase its QED value.,COc1cccc(NC(=O)CCn2cnc3c(cnn3C)c2=O)c1,0.759354267011503
66177,Optimize the molecule CC(=O)c1cc(C(=O)N2c3ccccc3C[C@@H]2C)n(C)c1 to have a lower QED value.,CC(=O)c1cc(C(=O)N2c3ccccc3C[C@@H]2C)n(C)c1,0.7948449879179901
82032,Please optimize the molecule CCC[C@@H]1[C@H]2C[C@@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N to have a higher QED value.,CCC[C@@H]1[C@H]2C[C@@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N,0.8395375041821261
38143,Modify the molecule Cc1cnc(CN2C[C@]3(CCC[NH+](Cc4cc(C#N)n(C)c4)C3)CCC2=O)cn1 to increase its QED value.,Cc1cnc(CN2C[C@]3(CCC[NH+](Cc4cc(C#N)n(C)c4)C3)CCC2=O)cn1,0.8399973705606064
243858,Modify the molecule CSC[C@@H](C)NC(=O)Nc1cc([N+](=O)[O-])ccc1C to decrease its QED value.,CSC[C@@H](C)NC(=O)Nc1cc([N+](=O)[O-])ccc1C,0.642532182171381
141029,Modify the molecule CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(Cl)c2)[C@@H]2CS(=O)(=O)C[C@H]21 to decrease its QED value.,CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(Cl)c2)[C@@H]2CS(=O)(=O)C[C@H]21,0.6012879754679219
171227,Please optimize the molecule Cc1ccc(NC(=O)N[C@H]2[C@@H]3CCO[C@@H]3C23CCC3)cc1S(C)(=O)=O to have a higher QED value.,Cc1ccc(NC(=O)N[C@H]2[C@@H]3CCO[C@@H]3C23CCC3)cc1S(C)(=O)=O,0.8628901043196908
51492,Please modify the molecule Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)n2)cc1 to decrease its QED value.,Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)n2)cc1,0.5649937090518696
9947,Please modify the molecule COc1cc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O to decrease its QED value.,COc1cc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O,0.8585549180064658
121135,Please optimize the molecule CCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2C[NH+](Cc2ccccn2)C3)c1 to have a higher QED value.,CCOc1cccc(C(=O)N2C[C@H]3CC[C@@H]2C[NH+](Cc2ccccn2)C3)c1,0.8778247490916004
244190,Modify the molecule CN[C@@H](Cc1[nH+]cc(C)c(OC)c1C)[C@H]1CN(C)CCO1 to increase its QED value.,CN[C@@H](Cc1[nH+]cc(C)c(OC)c1C)[C@H]1CN(C)CCO1,0.863238098349126
245918,Modify the molecule CN(C)C(=O)Nc1cccc(CNC(=O)N(CC2CCCCC2)C2CC2)c1 to have a lower QED value.,CN(C)C(=O)Nc1cccc(CNC(=O)N(CC2CCCCC2)C2CC2)c1,0.7915842200936809
223047,Modify the molecule CC(C)Oc1ccccc1NC(=O)C(=O)N[C@@H]1CCCc2ccc(F)cc21 to have a lower QED value.,CC(C)Oc1ccccc1NC(=O)C(=O)N[C@@H]1CCCc2ccc(F)cc21,0.8058288040326386
136763,Modify the molecule O=C(CCn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccccc1F to have a higher QED value.,O=C(CCn1cnc2scc(-c3ccccc3)c2c1=O)Nc1ccccc1F,0.5500514010216592
126880,Please modify the molecule Clc1cccc(CSc2nnc(C3CC3)s2)c1 to decrease its QED value.,Clc1cccc(CSc2nnc(C3CC3)s2)c1,0.779338488281504
214222,Please modify the molecule C[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 to decrease its QED value.,C[C@H]1CCCCN1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2,0.815321736700011
28126,Please modify the molecule COC(=O)c1ccc2c(=O)n(CCCN3CC[NH+](C)CC3)c([S-])nc2c1 to increase its QED value.,COC(=O)c1ccc2c(=O)n(CCCN3CC[NH+](C)CC3)c([S-])nc2c1,0.4232882998574718
212885,Optimize the molecule C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)c1 to have a lower QED value.,C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)c1,0.6079759722246195
203644,Please optimize the molecule C[C@@H](NC(=O)CCc1cnn(-c2ccccc2)c1)c1ccncc1 to have a lower QED value.,C[C@@H](NC(=O)CCc1cnn(-c2ccccc2)c1)c1ccncc1,0.7590980936671975
81931,Please optimize the molecule Cc1nnc2n1C[C@@H](CNc1nc3ccccc3o1)CC2 to have a lower QED value.,Cc1nnc2n1C[C@@H](CNc1nc3ccccc3o1)CC2,0.7990493918067508
52798,Please optimize the molecule CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cn3cc(Cl)ccc3n1)C2 to have a higher QED value.,CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)c1cn3cc(Cl)ccc3n1)C2,0.7331116367276522
212847,Please modify the molecule CCOC(=O)C(=O)CSc1nc(N)c(C#N)cc1C#N to increase its QED value.,CCOC(=O)C(=O)CSc1nc(N)c(C#N)cc1C#N,0.47443786679474176
249359,Optimize the molecule C[C@H](C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1)n1cccn1 to have a lower QED value.,C[C@H](C(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1)n1cccn1,0.7921578777928029
73306,Please optimize the molecule CC[C@@H](C(=O)N(C)Cc1nccn1Cc1ccccc1)N1CCCC1=O to have a lower QED value.,CC[C@@H](C(=O)N(C)Cc1nccn1Cc1ccccc1)N1CCCC1=O,0.7664801472000667
134976,Please modify the molecule C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2cc(F)c(Br)cc2F)C1 to decrease its QED value.,C[NH+](C)[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2cc(F)c(Br)cc2F)C1,0.5286848984662067
71663,Modify the molecule CC(C)(C)OC(=O)N1CC(=O)O[C@@H](Cc2ccccc2)[C@H]1Cc1ccccc1 to have a lower QED value.,CC(C)(C)OC(=O)N1CC(=O)O[C@@H](Cc2ccccc2)[C@H]1Cc1ccccc1,0.7513365039753972
179855,Modify the molecule C[C@@H]1C[NH2+]CCN1CCC(C)(C)O to have a lower QED value.,C[C@@H]1C[NH2+]CCN1CCC(C)(C)O,0.6201394121008585
143622,Optimize the molecule C[C@H]1COCCN1C(=O)CCCc1cc(F)ccc1F to have a lower QED value.,C[C@H]1COCCN1C(=O)CCCc1cc(F)ccc1F,0.8495716332743893
198679,Please optimize the molecule C[C@@H]1CC[C@@]2(CC(=O)NC(=O)[C@@H]2c2ccc(Cl)cc2)C1 to have a lower QED value.,C[C@@H]1CC[C@@]2(CC(=O)NC(=O)[C@@H]2c2ccc(Cl)cc2)C1,0.807258269656519
119029,Optimize the molecule CCOC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2C)c1 to have a lower QED value.,CCOC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2C)c1,0.8970430518534159
88894,Modify the molecule CC[C@H](C)N(C)C(=O)c1sc2cccc(F)c2c1N to increase its QED value.,CC[C@H](C)N(C)C(=O)c1sc2cccc(F)c2c1N,0.9350724839273067
114028,Modify the molecule Cc1n[nH]c(C)c1C[C@@H](C)C(=O)Nc1cccc(OCc2cscn2)c1 to increase its QED value.,Cc1n[nH]c(C)c1C[C@@H](C)C(=O)Nc1cccc(OCc2cscn2)c1,0.6613538421311701
205495,Please modify the molecule C[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H]1CCS(=O)(=O)C1 to increase its QED value.,C[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H]1CCS(=O)(=O)C1,0.779422437119256
111247,Please optimize the molecule NC(=O)c1sc2ncccc2c1[C@@H]1CCN(Cc2ccc3ccccc3n2)C1 to have a higher QED value.,NC(=O)c1sc2ncccc2c1[C@@H]1CCN(Cc2ccc3ccccc3n2)C1,0.5748559818448777
239059,Please optimize the molecule Cc1ccsc1[C@@H]1C[C@@H]1C(=O)NCc1cccc(OCC(F)F)n1 to have a lower QED value.,Cc1ccsc1[C@@H]1C[C@@H]1C(=O)NCc1cccc(OCC(F)F)n1,0.8295213397672557
195407,Please optimize the molecule C[C@@H](OCc1ccccc1)C(=O)NC[C@@H]1Cc2ccccc2O1 to have a lower QED value.,C[C@@H](OCc1ccccc1)C(=O)NC[C@@H]1Cc2ccccc2O1,0.8921012969904318
77592,Modify the molecule C[NH+](C)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)C1 to have a higher QED value.,C[NH+](C)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)C1,0.7975078356044866
28929,Please modify the molecule Cc1nnc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc12 to decrease its QED value.,Cc1nnc(Sc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc12,0.5350161659942368
138674,Please modify the molecule Cc1ccc(-n2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)n2)c(C)c1 to decrease its QED value.,Cc1ccc(-n2nc(C)c(C(=O)Nc3ccc4c(c3)OCCO4)n2)c(C)c1,0.7720123879200694
202392,Please optimize the molecule CC[C@@](C)(NC(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1)c1nccs1 to have a lower QED value.,CC[C@@](C)(NC(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1)c1nccs1,0.7276939017121937
177804,Modify the molecule Cn1c(C(=O)N2CCC[C@@H](C(=O)[O-])C2)cc2sccc21 to increase its QED value.,Cn1c(C(=O)N2CCC[C@@H](C(=O)[O-])C2)cc2sccc21,0.8233795245239085
68220,Please optimize the molecule COc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1CCCC1(C)C to have a higher QED value.,COc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1CCCC1(C)C,0.8429884842861598
102690,Optimize the molecule COCCN1CCN(C(=O)NCC(C)(C)[NH+](C)C)CC1=O to have a higher QED value.,COCCN1CCN(C(=O)NCC(C)(C)[NH+](C)C)CC1=O,0.6215715754249282
192585,Optimize the molecule Cn1nccc1C(=O)N1CCCC[C@@H]1c1cc[nH]n1 to have a lower QED value.,Cn1nccc1C(=O)N1CCCC[C@@H]1c1cc[nH]n1,0.8885914877101989
142114,Optimize the molecule O=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc(COc4ccc(F)cc4)no3)CC2)cc1 to have a higher QED value.,O=[N+]([O-])c1ccc(N2CC[NH+](Cc3nc(COc4ccc(F)cc4)no3)CC2)cc1,0.46311904059218295
16544,Modify the molecule CN(c1ccccc1)c1ccccc1NC(=O)N1CCOC[C@H]1C[C@H](O)c1ccccc1 to decrease its QED value.,CN(c1ccccc1)c1ccccc1NC(=O)N1CCOC[C@H]1C[C@H](O)c1ccccc1,0.5878571190268458
8248,Modify the molecule O=C(NNC(=O)c1cnc([C@H]2CCCO2)s1)c1ccc(F)cc1 to increase its QED value.,O=C(NNC(=O)c1cnc([C@H]2CCCO2)s1)c1ccc(F)cc1,0.8429488088085662
143846,Modify the molecule Cc1cccn2c(C[NH+](C[C@H]3CCCO3)C3CCCC3)cnc12 to have a higher QED value.,Cc1cccn2c(C[NH+](C[C@H]3CCCO3)C3CCCC3)cnc12,0.9166569166556041
200421,Modify the molecule O=C1CCCN1CCCN1C[C@@H](C(=O)N2CCC(c3ccncc3)CC2)CCC1=O to have a lower QED value.,O=C1CCCN1CCCN1C[C@@H](C(=O)N2CCC(c3ccncc3)CC2)CCC1=O,0.716727829151293
112317,Please modify the molecule O=C(NC1CCCCC1)c1cccnc1Nc1cccc(Br)c1 to increase its QED value.,O=C(NC1CCCCC1)c1cccnc1Nc1cccc(Br)c1,0.8192114478481008
46858,Please modify the molecule CC(=O)c1ccccc1NC(=O)C[NH+](C)[C@H](C)Cc1cccs1 to increase its QED value.,CC(=O)c1ccccc1NC(=O)C[NH+](C)[C@H](C)Cc1cccs1,0.7629715336523667
89702,Modify the molecule O=C([C@@H]1COCCO1)N1CCC[C@H]1[C@@H]1CCC[C@@H]1O to increase its QED value.,O=C([C@@H]1COCCO1)N1CCC[C@H]1[C@@H]1CCC[C@@H]1O,0.7952980878926644
47015,Modify the molecule COc1ccc(C(=O)c2ccc(OC(C)=O)cc2)cc1OC to decrease its QED value.,COc1ccc(C(=O)c2ccc(OC(C)=O)cc2)cc1OC,0.4825179130769334
227671,Please modify the molecule COc1cc(C2(C(=O)N3CC[C@H]4CC[C@@H](C3)[NH+]4C)CC2)ccc1C to increase its QED value.,COc1cc(C2(C(=O)N3CC[C@H]4CC[C@@H](C3)[NH+]4C)CC2)ccc1C,0.9072985694553496
136452,Optimize the molecule COC(=O)c1sccc1CN1CCN(c2cccc(F)c2C#N)CC1 to have a lower QED value.,COC(=O)c1sccc1CN1CCN(c2cccc(F)c2C#N)CC1,0.7859455635960813
89392,Please modify the molecule O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1cccc(-c2nccs2)c1 to increase its QED value.,O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1cccc(-c2nccs2)c1,0.7081283138389584
176595,Please optimize the molecule CC(C)(C)[C@@H]1OCC[C@@H]1CNC(=O)NC[C@@H]1CCC[C@H](O)C1 to have a lower QED value.,CC(C)(C)[C@@H]1OCC[C@@H]1CNC(=O)NC[C@@H]1CCC[C@H](O)C1,0.7456986562667397
111021,Modify the molecule CCc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)[C@H]3COc4ccccc4O3)nc12 to increase its QED value.,CCc1cccc2sc(N(C[C@@H]3CCCO3)C(=O)[C@H]3COc4ccccc4O3)nc12,0.6140387435164344
123170,Modify the molecule Ic1ccc(OC[C@H]2CCC[NH2+]C2)cc1 to decrease its QED value.,Ic1ccc(OC[C@H]2CCC[NH2+]C2)cc1,0.8427352472751832
14796,Please optimize the molecule C[S@@](=O)c1ccc(CN2CCc3cc(Cl)cc(Cl)c3C2)cc1 to have a higher QED value.,C[S@@](=O)c1ccc(CN2CCc3cc(Cl)cc(Cl)c3C2)cc1,0.8196570661061539
148715,Modify the molecule CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 to have a lower QED value.,CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1,0.9078825889011898
104697,Modify the molecule COCCn1c(C)cc(C[NH+](C)Cc2ccoc2C)c1C to increase its QED value.,COCCn1c(C)cc(C[NH+](C)Cc2ccoc2C)c1C,0.8442940092599152
195051,Optimize the molecule CC(=O)Nc1ccc(Cl)c(C(=O)N(C)[C@@H](C)c2ccon2)c1 to have a lower QED value.,CC(=O)Nc1ccc(Cl)c(C(=O)N(C)[C@@H](C)c2ccon2)c1,0.9383764139792505
35582,Optimize the molecule C#CCOC(=O)Cn1cc(C2CC2)nn1 to have a lower QED value.,C#CCOC(=O)Cn1cc(C2CC2)nn1,0.5248061481313807
157002,Modify the molecule Cc1cccc(NC2CCN(C(=O)[C@@H]3CSC(=O)N3)CC2)[nH+]1 to have a lower QED value.,Cc1cccc(NC2CCN(C(=O)[C@@H]3CSC(=O)N3)CC2)[nH+]1,0.8720157725116754
114774,Please modify the molecule C[C@H](c1ccc(-n2cncn2)cc1)[NH+](C)CC(=O)N(C)Cc1ccsc1 to decrease its QED value.,C[C@H](c1ccc(-n2cncn2)cc1)[NH+](C)CC(=O)N(C)Cc1ccsc1,0.6867739223697629
109068,Optimize the molecule CC[C@@H](COC)NC(=O)NC[C@H]1CCC[NH+]1CC to have a higher QED value.,CC[C@@H](COC)NC(=O)NC[C@H]1CCC[NH+]1CC,0.591136992286064
61963,Optimize the molecule CCc1ccccc1OCC(=O)NCC(N)=O to have a lower QED value.,CCc1ccccc1OCC(=O)NCC(N)=O,0.7414358044120946
38947,Please optimize the molecule Cc1cccc(C)c1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 to have a higher QED value.,Cc1cccc(C)c1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1,0.8061318859235487
104366,Please modify the molecule COc1ccc(NC(=O)[C@H]2C[C@H]2C)cc1N1CCCCC1=O to decrease its QED value.,COc1ccc(NC(=O)[C@H]2C[C@H]2C)cc1N1CCCCC1=O,0.9301260851313751
166837,Please optimize the molecule C[NH+](CCn1cc(Br)cn1)C1CCS(=O)CC1 to have a higher QED value.,C[NH+](CCn1cc(Br)cn1)C1CCS(=O)CC1,0.8525924478534722
31649,Please modify the molecule O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)NCc1ccco1 to decrease its QED value.,O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)NCc1ccco1,0.7292654129355773
194800,Modify the molecule CC[C@@H]1CN(C(=O)[C@@H](C[NH3+])CC(C)C)CCO1 to decrease its QED value.,CC[C@@H]1CN(C(=O)[C@@H](C[NH3+])CC(C)C)CCO1,0.7654623005724562
1826,Modify the molecule CC(C)(C)CS(=O)(=O)N1Cc2nc[nH]c2C[C@H]1C(=O)[O-] to have a lower QED value.,CC(C)(C)CS(=O)(=O)N1Cc2nc[nH]c2C[C@H]1C(=O)[O-],0.7912214468025728
135060,Optimize the molecule C[C@H](c1ccncc1)[NH+](C)CC(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1 to have a lower QED value.,C[C@H](c1ccncc1)[NH+](C)CC(=O)N[C@@H](c1ccc(F)cc1)C1CCCC1,0.787306559179819
114926,Please modify the molecule C[C@]1(CNC(=O)N2CCOC[C@H]2C(=O)[O-])CCCO1 to decrease its QED value.,C[C@]1(CNC(=O)N2CCOC[C@H]2C(=O)[O-])CCCO1,0.689838489102772
240079,Optimize the molecule CCC[NH+]1CCCC[C@@H]1C(=O)N[C@@H](C)c1cccc(C#N)c1 to have a higher QED value.,CCC[NH+]1CCCC[C@@H]1C(=O)N[C@@H](C)c1cccc(C#N)c1,0.8672895859338848
171935,Modify the molecule Cc1cc(OCc2ncccc2C)ccc1[N+](=O)[O-] to have a lower QED value.,Cc1cc(OCc2ncccc2C)ccc1[N+](=O)[O-],0.6236513972533925
152283,Optimize the molecule CCN(C(=O)[C@H](C)N1CC[NH2+]CC1)C1CC1 to have a higher QED value.,CCN(C(=O)[C@H](C)N1CC[NH2+]CC1)C1CC1,0.6860874105589586
43421,Optimize the molecule O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1 to have a higher QED value.,O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1,0.46366756451928065
196169,Modify the molecule CC(C)CCNc1cc(C(=O)N(C)C)ccc1Cl to increase its QED value.,CC(C)CCNc1cc(C(=O)N(C)C)ccc1Cl,0.8864740869191448
215133,Modify the molecule O=S(=O)(Cc1c(F)cccc1Cl)N1CCc2[nH]cnc2C1 to decrease its QED value.,O=S(=O)(Cc1c(F)cccc1Cl)N1CCc2[nH]cnc2C1,0.9373363380135118
194917,Modify the molecule COc1ccc2c(CC(=O)Oc3ccccc3C(F)(F)F)coc2c1 to have a lower QED value.,COc1ccc2c(CC(=O)Oc3ccccc3C(F)(F)F)coc2c1,0.5093144545133826
186702,Modify the molecule CC(C)n1cnnc1S(=O)(=O)CCC(=O)Nc1ccc(F)cc1 to have a lower QED value.,CC(C)n1cnnc1S(=O)(=O)CCC(=O)Nc1ccc(F)cc1,0.8652039443579485
132448,Please optimize the molecule CCc1ccc([C@@H](Cc2cccc3ccccc23)[NH2+]C)o1 to have a lower QED value.,CCc1ccc([C@@H](Cc2cccc3ccccc23)[NH2+]C)o1,0.7616789316506013
234124,Please modify the molecule O=C(NCCC1=CCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12 to decrease its QED value.,O=C(NCCC1=CCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12,0.6460470612689698
185066,Modify the molecule COC(=O)[C@]1([NH2+]C2CC2)CCC[C@@H](OCC(F)(F)F)C1 to decrease its QED value.,COC(=O)[C@]1([NH2+]C2CC2)CCC[C@@H](OCC(F)(F)F)C1,0.7742817862253059
144499,Modify the molecule Cc1csc(C[NH+]2CCCC[C@H]2[C@@H]2CCCC2=O)n1 to decrease its QED value.,Cc1csc(C[NH+]2CCCC[C@H]2[C@@H]2CCCC2=O)n1,0.9146721777816567
218893,Modify the molecule C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)N1CCc2ccccc21 to have a lower QED value.,C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)N1CCc2ccccc21,0.7535955837824408
184883,Please modify the molecule CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ncn(C)n1 to increase its QED value.,CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCCc1ncn(C)n1,0.7812593555506309
145151,Modify the molecule O=C(c1ccc2[nH]cnc2c1)N1CCn2c1nc1ccccc12 to have a higher QED value.,O=C(c1ccc2[nH]cnc2c1)N1CCn2c1nc1ccccc12,0.5874790694992851
106794,Modify the molecule CN1CCO[C@@H](CNS(=O)(=O)N2CCC(C(=O)[O-])CC2)C1 to decrease its QED value.,CN1CCO[C@@H](CNS(=O)(=O)N2CCC(C(=O)[O-])CC2)C1,0.606511564571145
156943,Please optimize the molecule Cc1c(C[S@](C)=O)cccc1NC(=O)c1ccc(F)cc1O to have a lower QED value.,Cc1c(C[S@](C)=O)cccc1NC(=O)c1ccc(F)cc1O,0.9096214625888963
227475,Modify the molecule O=C(NCc1cc[nH+]c(N2CCCCC2)c1)NC[C@@H]1CCS(=O)(=O)C1 to have a higher QED value.,O=C(NCc1cc[nH+]c(N2CCCCC2)c1)NC[C@@H]1CCS(=O)(=O)C1,0.8021889157725418
78438,Optimize the molecule COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc4ccccc4s3)C2)cc1 to have a lower QED value.,COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc4ccccc4s3)C2)cc1,0.6693125731818974
228727,Optimize the molecule C[C@@H]1CC(C(=O)NCc2ccccc2Cn2cccn2)C[C@@H](C)O1 to have a higher QED value.,C[C@@H]1CC(C(=O)NCc2ccccc2Cn2cccn2)C[C@@H](C)O1,0.9185408636695394
62382,Optimize the molecule O=C(Nc1cccc(-c2cn3ccsc3n2)c1)[C@H]1COc2ccccc2O1 to have a higher QED value.,O=C(Nc1cccc(-c2cn3ccsc3n2)c1)[C@H]1COc2ccccc2O1,0.5891351538429366
156236,Modify the molecule CN(C)C(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc23)CC1 to decrease its QED value.,CN(C)C(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(Cl)cc23)CC1,0.6916068324724525
175245,Modify the molecule CCc1nc2sc([C@@H](c3ccccc3Cl)[NH+]3CCCCC3)c([O-])n2n1 to have a lower QED value.,CCc1nc2sc([C@@H](c3ccccc3Cl)[NH+]3CCCCC3)c([O-])n2n1,0.7592943598095391
247578,Please modify the molecule CCc1ccc(C(C)(C)CNC(=O)c2cn(CC(N)=O)nn2)cc1 to decrease its QED value.,CCc1ccc(C(C)(C)CNC(=O)c2cn(CC(N)=O)nn2)cc1,0.7916704654481674
204371,Modify the molecule CC(C)C[C@H](CNC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C)C(=O)[O-] to have a higher QED value.,CC(C)C[C@H](CNC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C)C(=O)[O-],0.7797007711308014
227504,Please modify the molecule Cc1cccn2c(=O)c(C(=O)NC[C@@H](C)CN3CCOCC3)cnc12 to decrease its QED value.,Cc1cccn2c(=O)c(C(=O)NC[C@@H](C)CN3CCOCC3)cnc12,0.8641369255411837
114185,Please optimize the molecule CC(C)(C)[C@H](O)CCNC(=O)Cc1ccc(-c2ccccc2)cc1 to have a lower QED value.,CC(C)(C)[C@H](O)CCNC(=O)Cc1ccc(-c2ccccc2)cc1,0.8483021975902734
248208,Please modify the molecule Cc1cccnc1C[NH+]1CCCC[C@@H]1CCOC(C)C to decrease its QED value.,Cc1cccnc1C[NH+]1CCCC[C@@H]1CCOC(C)C,0.8621772445951262
77545,Please modify the molecule Cc1nn(-c2ccc(C(=O)[O-])cc2)c(=O)c2ccccc12 to increase its QED value.,Cc1nn(-c2ccc(C(=O)[O-])cc2)c(=O)c2ccccc12,0.7025781552326882
2685,Please modify the molecule CCCn1/c(=N/C(C)=O)sc2cc3c(cc21)OCO3 to increase its QED value.,CCCn1/c(=N/C(C)=O)sc2cc3c(cc21)OCO3,0.8465850116040289
143858,Please modify the molecule Cc1noc(C)c1[C@@H](C)NC(=O)NCCCC[NH+]1C[C@@H](C)C[C@H](C)C1 to increase its QED value.,Cc1noc(C)c1[C@@H](C)NC(=O)NCCCC[NH+]1C[C@@H](C)C[C@H](C)C1,0.6580533161761181
150221,Modify the molecule CCOC(=O)C1(C)CCN(C(=O)N[C@H](C)c2ccco2)CC1 to have a lower QED value.,CCOC(=O)C1(C)CCN(C(=O)N[C@H](C)c2ccco2)CC1,0.8681274792254703
221949,Modify the molecule C[S@](=O)c1ccc(NC(=O)NCc2ccnc(OC(C)(C)C)c2)cc1F to have a higher QED value.,C[S@](=O)c1ccc(NC(=O)NCc2ccnc(OC(C)(C)C)c2)cc1F,0.8337419770402349
236777,Please optimize the molecule CC[NH2+][C@H](C)c1ccc(OC(C)C)c(OC)c1 to have a lower QED value.,CC[NH2+][C@H](C)c1ccc(OC(C)C)c(OC)c1,0.8236719162880825
212011,Optimize the molecule C[C@@H]1OCC[C@H]1[C@H](Cl)c1ccc2c(c1)CCC(=O)N2 to have a higher QED value.,C[C@@H]1OCC[C@H]1[C@H](Cl)c1ccc2c(c1)CCC(=O)N2,0.8439699564279668
14186,Optimize the molecule Cc1ccc(C(=O)c2ccccc2C(=O)NCC(=O)NC(C)(C)C)cc1C to have a higher QED value.,Cc1ccc(C(=O)c2ccccc2C(=O)NCC(=O)NC(C)(C)C)cc1C,0.7982630099679682
78869,Please modify the molecule O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccccc1F to decrease its QED value.,O=C(CSc1nnc2n(C[C@@H]3CCCO3)c(=O)c3sccc3n12)Nc1ccccc1F,0.4456871881441307
221805,Please modify the molecule CS(=O)(=O)c1ncc(C[NH+]2CCC(Oc3ccccc3F)CC2)n1C[C@H]1CCCO1 to decrease its QED value.,CS(=O)(=O)c1ncc(C[NH+]2CCC(Oc3ccccc3F)CC2)n1C[C@H]1CCCO1,0.7039947924257833
37762,Please optimize the molecule CC[C@@H]1CC[C@@H](O)[C@H](CCc2ccc(OC)cc2)C1 to have a lower QED value.,CC[C@@H]1CC[C@@H](O)[C@H](CCc2ccc(OC)cc2)C1,0.8739202391359815
173891,Modify the molecule Cc1ccccc1/C=C1/Oc2c(ccc(O)c2C[NH+]2CCC[C@H](C)C2)C1=O to increase its QED value.,Cc1ccccc1/C=C1/Oc2c(ccc(O)c2C[NH+]2CCC[C@H](C)C2)C1=O,0.8230095480146905
83153,Please optimize the molecule O=C(COc1ccccc1F)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12 to have a lower QED value.,O=C(COc1ccccc1F)Nc1c(C(=O)Nc2ccccc2F)oc2ccccc12,0.4592688013769784
109218,Please modify the molecule Cc1ocnc1CNC(=O)N[C@H](C)c1cn(-c2ccccc2)nn1 to decrease its QED value.,Cc1ocnc1CNC(=O)N[C@H](C)c1cn(-c2ccccc2)nn1,0.7482268966695408
125750,Optimize the molecule CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2F)cc1C to have a lower QED value.,CCOC(=O)c1sc(NC(=O)c2ccc(F)cc2F)cc1C,0.8708434502416857
220675,Modify the molecule CCc1cc(OC)n2c(nc3ccccc32)c1C#N to have a lower QED value.,CCc1cc(OC)n2c(nc3ccccc32)c1C#N,0.7032486813720564
4978,Modify the molecule CCc1nnc2n1CCN(C(=O)COCCc1ccccc1)C2 to have a lower QED value.,CCc1nnc2n1CCN(C(=O)COCCc1ccccc1)C2,0.7571526853107374
233331,Modify the molecule C[C@@H](CC1CCCCC1)C(=O)NCC(=O)N1CCCC1 to decrease its QED value.,C[C@@H](CC1CCCCC1)C(=O)NCC(=O)N1CCCC1,0.8400173355008784
239747,Please modify the molecule Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)N[C@@H](CO)c1ccccc1 to decrease its QED value.,Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)N[C@@H](CO)c1ccccc1,0.5754519335391777
160328,Modify the molecule C[C@@H](Cc1cccs1)N(C)C(=[NH2+])NC(C)(C)C to have a higher QED value.,C[C@@H](Cc1cccs1)N(C)C(=[NH2+])NC(C)(C)C,0.6266527533974772
241034,Modify the molecule Fc1ccc(-n2ncc3c2ncn2nc(-c4ccncc4)nc32)cc1 to decrease its QED value.,Fc1ccc(-n2ncc3c2ncn2nc(-c4ccncc4)nc32)cc1,0.4970774350123145
85513,Please optimize the molecule CCCCOC(=O)N[C@H]1C=CS(=O)(=O)C1 to have a higher QED value.,CCCCOC(=O)N[C@H]1C=CS(=O)(=O)C1,0.7296790437594579
130270,Please modify the molecule CCOC(=O)C1=C(C)N(C)c2sc(-c3ccccc3)c([O-])[n+]2[C@H]1c1cccc(OC)c1 to decrease its QED value.,CCOC(=O)C1=C(C)N(C)c2sc(-c3ccccc3)c([O-])[n+]2[C@H]1c1cccc(OC)c1,0.4511453852416299
44763,Modify the molecule COC1CCC(CC(=O)Oc2cccc(F)c2F)CC1 to increase its QED value.,COC1CCC(CC(=O)Oc2cccc(F)c2F)CC1,0.6271252437589201
231037,Please optimize the molecule O=C(C[C@H](O)c1ccccc1)N1CCOCC12CCCC2 to have a higher QED value.,O=C(C[C@H](O)c1ccccc1)N1CCOCC12CCCC2,0.9284882304845204
219939,Modify the molecule O=C([O-])c1cncc(Nc2nc3c(s2)CCC3)n1 to decrease its QED value.,O=C([O-])c1cncc(Nc2nc3c(s2)CCC3)n1,0.8662011856891552
96014,Optimize the molecule CC[NH2+][C@@H]1CCC[C@H]1SC[C@@H](C)CO to have a higher QED value.,CC[NH2+][C@@H]1CCC[C@H]1SC[C@@H](C)CO,0.6934460236259972
173930,Please optimize the molecule C#CCN(Cc1ccc(F)cc1)Cc1ccccc1N1CCN(C(C)=O)CC1 to have a higher QED value.,C#CCN(Cc1ccc(F)cc1)Cc1ccccc1N1CCN(C(C)=O)CC1,0.7218093046610335
208594,Please optimize the molecule N#C[C@@]1(NC2CC2)CC[C@@H](SCCCO)C1 to have a higher QED value.,N#C[C@@]1(NC2CC2)CC[C@@H](SCCCO)C1,0.6934481983427547
191481,Please modify the molecule CC[C@@H](Cc1ccccc1)NC(=O)N1CCC[C@H](NC(C)=O)C1 to increase its QED value.,CC[C@@H](Cc1ccccc1)NC(=O)N1CCC[C@H](NC(C)=O)C1,0.8753008649642824
198059,Modify the molecule COc1ccc([C@H](CNC(=O)[C@@H](C)OC)[NH+]2CCCC2)cc1 to have a higher QED value.,COc1ccc([C@H](CNC(=O)[C@@H](C)OC)[NH+]2CCCC2)cc1,0.7741097607211027
1133,Optimize the molecule C=CCN(C(=O)c1cccc(NC(C)=O)c1)c1nc(-c2ccccc2)cs1 to have a higher QED value.,C=CCN(C(=O)c1cccc(NC(C)=O)c1)c1nc(-c2ccccc2)cs1,0.6386577172689702
56463,Modify the molecule Cc1oc(-c2cc(F)ccc2F)nc1C[NH+](C)Cc1ccccc1 to have a higher QED value.,Cc1oc(-c2cc(F)ccc2F)nc1C[NH+](C)Cc1ccccc1,0.7794146837439409
97850,Modify the molecule CCC[C@H]1C[C@]1(O)Cc1c(F)cccc1Cl to have a higher QED value.,CCC[C@H]1C[C@]1(O)Cc1c(F)cccc1Cl,0.8559148942514624
161675,Optimize the molecule Cc1cc(OCC(=O)Nc2ccccn2)ccc1Cl to have a higher QED value.,Cc1cc(OCC(=O)Nc2ccccn2)ccc1Cl,0.9336415209598432
6278,Please optimize the molecule C/C=C/C(=O)NCCc1nc2ccccc2n1CC(=O)N(C)c1ccccc1 to have a higher QED value.,C/C=C/C(=O)NCCc1nc2ccccc2n1CC(=O)N(C)c1ccccc1,0.6449011768621905
210494,Modify the molecule O=C(NC[C@@H](c1ccccc1)[NH+]1CCCCC1)c1ccc(Br)cc1 to have a higher QED value.,O=C(NC[C@@H](c1ccccc1)[NH+]1CCCCC1)c1ccc(Br)cc1,0.8115226456872839
122622,Please modify the molecule CCn1c(CC2CCN(C(=O)C/C=C/c3ccccc3)CC2)nn(C)c1=O to increase its QED value.,CCn1c(CC2CCN(C(=O)C/C=C/c3ccccc3)CC2)nn(C)c1=O,0.7870137436374697
229631,Please modify the molecule [NH3+]C[C@H]1CCC[C@@H]1n1cnc2ccccc21 to decrease its QED value.,[NH3+]C[C@H]1CCC[C@@H]1n1cnc2ccccc21,0.8142822354116441
117282,Please optimize the molecule CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCc3ccccc32)cc1 to have a higher QED value.,CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCc3ccccc32)cc1,0.5663819549614515
20145,Please optimize the molecule CCN(CC)c1ccc(N/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1 to have a lower QED value.,CCN(CC)c1ccc(N/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1,0.43249688419769416
76176,Optimize the molecule C[C@H]1CN(c2ccccc2NC(=O)CC2CCC2)C[C@H](C)O1 to have a lower QED value.,C[C@H]1CN(c2ccccc2NC(=O)CC2CCC2)C[C@H](C)O1,0.9262227377707403
211851,Modify the molecule CCCn1ccc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)ccc21 to increase its QED value.,CCCn1ccc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)ccc21,0.5215226261108391
162475,Modify the molecule CC(C)OC(=O)c1ccc(C[C@@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc1 to have a lower QED value.,CC(C)OC(=O)c1ccc(C[C@@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)cc1,0.5587996000452232
164367,Please modify the molecule CC[C@](C)(C[NH3+])[C@]1(O)CCCOC1 to decrease its QED value.,CC[C@](C)(C[NH3+])[C@]1(O)CCCOC1,0.6638461808412743
194879,Please modify the molecule O=C(/C=C/c1cnn(-c2ccccc2)c1)NC1CCCCC1 to increase its QED value.,O=C(/C=C/c1cnn(-c2ccccc2)c1)NC1CCCCC1,0.8794358855168409
138062,Please modify the molecule O=C(Cc1ccccc1Cl)OCc1ccc(-n2cccn2)cc1 to decrease its QED value.,O=C(Cc1ccccc1Cl)OCc1ccc(-n2cccn2)cc1,0.6695920881688615
11844,Modify the molecule CN(C)S(=O)(=O)c1ccc(N(CC(=O)[O-])C(C)(C)C)cc1 to decrease its QED value.,CN(C)S(=O)(=O)c1ccc(N(CC(=O)[O-])C(C)(C)C)cc1,0.780394818341756
149768,Please modify the molecule CC(C)COc1nc2ccccc2nc1[C@@H](C#N)C(=O)NC1CCCCC1 to increase its QED value.,CC(C)COc1nc2ccccc2nc1[C@@H](C#N)C(=O)NC1CCCCC1,0.8416060239456559
195562,Please modify the molecule CCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(OC)cc3s2)cc1 to decrease its QED value.,CCOc1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(OC)cc3s2)cc1,0.42425565458681186
2172,Modify the molecule C[C@H]1CCCN(C(=O)CNc2c(F)cccc2F)C1 to have a higher QED value.,C[C@H]1CCCN(C(=O)CNc2c(F)cccc2F)C1,0.913660618750693
157637,Please optimize the molecule O=C1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CCN1 to have a higher QED value.,O=C1CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)CCN1,0.8167423468800087
194780,Modify the molecule O=C(NCc1csc2ccccc12)Nc1cccnc1 to decrease its QED value.,O=C(NCc1csc2ccccc12)Nc1cccnc1,0.7710695262218352
205924,Modify the molecule COCCNC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 to decrease its QED value.,COCCNC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1,0.799103100893986
33165,Modify the molecule COc1cccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c1 to decrease its QED value.,COc1cccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c1,0.44563742026756203
160345,Please optimize the molecule C[C@@H](O)c1ccn(CCc2cccs2)c1 to have a lower QED value.,C[C@@H](O)c1ccn(CCc2cccs2)c1,0.8434743903346513
216391,Please modify the molecule C[C@H]1CCN(C(=O)c2cccc(NC(=O)c3ccco3)c2)C[C@H]1O to decrease its QED value.,C[C@H]1CCN(C(=O)c2cccc(NC(=O)c3ccco3)c2)C[C@H]1O,0.9060210115961951
154474,Please optimize the molecule C[C@H]([NH2+]Cc1cc(F)c([O-])c(F)c1)c1ccc(Br)cc1 to have a higher QED value.,C[C@H]([NH2+]Cc1cc(F)c([O-])c(F)c1)c1ccc(Br)cc1,0.9117420313418862
52046,Please optimize the molecule Cc1ccc(CN(C)S(=O)(=O)c2cn(C)c(C)n2)s1 to have a higher QED value.,Cc1ccc(CN(C)S(=O)(=O)c2cn(C)c(C)n2)s1,0.8664469440211265
190817,Modify the molecule CCCCOc1c(C=O)c(C)nn1-c1ccccc1 to have a higher QED value.,CCCCOc1c(C=O)c(C)nn1-c1ccccc1,0.5901781678027158
68385,Please modify the molecule C/[NH+]=C(/NCCS(=O)(=O)C(C)(C)C)N1CC2(CCCC2)c2ccccc21 to increase its QED value.,C/[NH+]=C(/NCCS(=O)(=O)C(C)(C)C)N1CC2(CCCC2)c2ccccc21,0.6126021103828869
71115,Modify the molecule CCOC(=O)[C@H](C)c1nc([C@H]2CN(C)CCO2)no1 to have a lower QED value.,CCOC(=O)[C@H](C)c1nc([C@H]2CN(C)CCO2)no1,0.7458123362908268
17175,Optimize the molecule O=C([O-])c1cc(N2Cc3ccccc3CC2=O)ccn1 to have a lower QED value.,O=C([O-])c1cc(N2Cc3ccccc3CC2=O)ccn1,0.7954300893794611
198757,Please modify the molecule CC[NH2+]Cc1cc(N2C[C@H]3CCC[NH+]3C[C@@H]2C)cc[nH+]1 to increase its QED value.,CC[NH2+]Cc1cc(N2C[C@H]3CCC[NH+]3C[C@@H]2C)cc[nH+]1,0.715879111668897
249243,Please optimize the molecule Cc1ccc2nccc(C(=O)N3CCC[C@H](C(=O)c4cccc5ccccc45)C3)c2c1 to have a lower QED value.,Cc1ccc2nccc(C(=O)N3CCC[C@H](C(=O)c4cccc5ccccc45)C3)c2c1,0.42473951269595545
17802,Modify the molecule CN[C@@H](C)c1cc[nH+]c(N2CCCC[C@@H]2CO)c1 to have a lower QED value.,CN[C@@H](C)c1cc[nH+]c(N2CCCC[C@@H]2CO)c1,0.842076535385933
160962,Please modify the molecule C[C@@H]1CC[C@@H](C)N(C(=O)CC[C@H]2NC(=O)NC2=O)C1 to decrease its QED value.,C[C@@H]1CC[C@@H](C)N(C(=O)CC[C@H]2NC(=O)NC2=O)C1,0.7358104838710533
172951,Modify the molecule O=C(/C=C/c1nc2ccccc2s1)Nc1ccc(Cl)cc1 to have a lower QED value.,O=C(/C=C/c1nc2ccccc2s1)Nc1ccc(Cl)cc1,0.717718219414885
129638,Please modify the molecule CSC[C@@H]1CC[NH+](Cc2cnc3ncccn23)C1 to increase its QED value.,CSC[C@@H]1CC[NH+](Cc2cnc3ncccn23)C1,0.8720734276050531
5029,Please modify the molecule COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N(C)C2CC2)cc1 to increase its QED value.,COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)N(C)C2CC2)cc1,0.8157193715809518
244019,Modify the molecule CC[NH+]1CCN(C(=O)Cc2ccc(Cl)cc2F)CC1 to have a higher QED value.,CC[NH+]1CCN(C(=O)Cc2ccc(Cl)cc2F)CC1,0.8717657922834543
196644,Optimize the molecule Cc1c(C(=O)N2CCCC[C@H]2C)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2 to have a lower QED value.,Cc1c(C(=O)N2CCCC[C@H]2C)oc2c1/C(=N/NS(=O)(=O)c1ccccc1)CCC2,0.7515776577263505
74244,Optimize the molecule Cc1nnc([C@H](C)N2CCC[C@@H]2c2c(C)nn(C)c2Cl)o1 to have a higher QED value.,Cc1nnc([C@H](C)N2CCC[C@@H]2c2c(C)nn(C)c2Cl)o1,0.8720481923724335
156479,Modify the molecule CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C to increase its QED value.,CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]c[nH+]5)CC[C@]4(C)[C@H]3CC[C@@]21C,0.5016667915041467
71119,Optimize the molecule CC[NH+](CCOc1c(Cl)cccc1Cl)C1CCC([NH3+])CC1 to have a higher QED value.,CC[NH+](CCOc1c(Cl)cccc1Cl)C1CCC([NH3+])CC1,0.8193966020892758
218789,Optimize the molecule O=Cc1cccc(OCC(=O)Nc2ccc(OC(F)F)cc2)c1 to have a higher QED value.,O=Cc1cccc(OCC(=O)Nc2ccc(OC(F)F)cc2)c1,0.7959073769222511
95685,Please modify the molecule C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C)C2=O to decrease its QED value.,C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C)C2=O,0.6073559725911434
143896,Modify the molecule O=C(NC1CC1)C1CCN(C(=O)c2ccc(I)cc2)CC1 to increase its QED value.,O=C(NC1CC1)C1CCN(C(=O)c2ccc(I)cc2)CC1,0.7957383874585381
39562,Modify the molecule C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(F)cc1Cl to decrease its QED value.,C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(F)cc1Cl,0.647961373005759
43574,Please optimize the molecule COc1ccc(O)c(C(=O)N[C@H](C)CCc2ccc(O)cc2)c1 to have a higher QED value.,COc1ccc(O)c(C(=O)N[C@H](C)CCc2ccc(O)cc2)c1,0.7656862730295148
166238,Modify the molecule O=C(Nn1cnnc1)c1cccc(I)c1 to decrease its QED value.,O=C(Nn1cnnc1)c1cccc(I)c1,0.849346591318545
8194,Modify the molecule Cc1cccc(NC(=O)CN(C)C(=O)Cc2ccccc2[N+](=O)[O-])c1C to have a higher QED value.,Cc1cccc(NC(=O)CN(C)C(=O)Cc2ccccc2[N+](=O)[O-])c1C,0.6368576300901274
194542,Please modify the molecule COC(=O)[C@H](c1cc(F)c(F)c(F)c1)N(C)Cc1cnc2ccsc2c1 to decrease its QED value.,COC(=O)[C@H](c1cc(F)c(F)c(F)c1)N(C)Cc1cnc2ccsc2c1,0.49457177338136965
190603,Modify the molecule C[C@H](CC(=O)NC[C@](C)(O)c1cccs1)Cc1ccc(Cl)cc1 to have a higher QED value.,C[C@H](CC(=O)NC[C@](C)(O)c1cccs1)Cc1ccc(Cl)cc1,0.7918519412157127
163993,Optimize the molecule O=C(NCc1ccc(Cl)nc1)N1CCC[C@@H]1C1CCCC1 to have a higher QED value.,O=C(NCc1ccc(Cl)nc1)N1CCC[C@@H]1C1CCCC1,0.8672405305411901
14142,Optimize the molecule COc1cccc(CNC(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2ccc(Cl)cc2)c1 to have a higher QED value.,COc1cccc(CNC(=O)c2[nH]c3ccc(C)cc3c2NC(=O)c2ccc(Cl)cc2)c1,0.37373291956145727
151540,Modify the molecule CC(=O)N[C@@H](CC(=O)N1CCC[C@H]1c1cnn(C)c1)c1ccccc1 to have a lower QED value.,CC(=O)N[C@@H](CC(=O)N1CCC[C@H]1c1cnn(C)c1)c1ccccc1,0.9084040606628622
47199,Modify the molecule O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCc1ccco1 to have a higher QED value.,O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCc1ccco1,0.8212773694470502
205552,Please optimize the molecule COc1cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)ccc1O to have a higher QED value.,COc1cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)ccc1O,0.6657939389992105
55522,Please optimize the molecule COc1ccc(C(=O)NNc2ncnc(Oc3cccc4cccnc34)c2N)cc1 to have a lower QED value.,COc1ccc(C(=O)NNc2ncnc(Oc3cccc4cccnc34)c2N)cc1,0.42019368713366767
147518,Optimize the molecule Cc1ccn2/c(=N/C(=O)c3ccc(OCC4CC4)cc3)[nH]nc2c1 to have a lower QED value.,Cc1ccn2/c(=N/C(=O)c3ccc(OCC4CC4)cc3)[nH]nc2c1,0.8019807827446365
10539,Optimize the molecule Cc1cc(F)cc(NC(=O)[C@]2(C(F)(F)F)CC[NH2+]C2)c1 to have a higher QED value.,Cc1cc(F)cc(NC(=O)[C@]2(C(F)(F)F)CC[NH2+]C2)c1,0.7986493415181738
56460,Please optimize the molecule COc1c(C)cccc1C(=O)N[C@@H](C)c1cc(=O)n2nc(C3CCOCC3)cc2[nH]1 to have a higher QED value.,COc1c(C)cccc1C(=O)N[C@@H](C)c1cc(=O)n2nc(C3CCOCC3)cc2[nH]1,0.674045423966003
199932,Optimize the molecule COC[C@H](C)N1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1=O to have a higher QED value.,COC[C@H](C)N1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1=O,0.5336104357290431
173312,Please optimize the molecule CC[C@H](CNC(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1)c1ccccc1 to have a lower QED value.,CC[C@H](CNC(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1)c1ccccc1,0.8642273647964106
243534,Modify the molecule CN(Cc1ccc(Cl)cc1)C(=O)N[C@@H](c1nccs1)C1CC1 to have a lower QED value.,CN(Cc1ccc(Cl)cc1)C(=O)N[C@@H](c1nccs1)C1CC1,0.8940660320771334
193559,Please optimize the molecule C[C@@H]1CCC[NH+]1CC(=O)NCCc1nc2ccccc2n1C to have a higher QED value.,C[C@@H]1CCC[NH+]1CC(=O)NCCc1nc2ccccc2n1C,0.8344383285127682
82258,Modify the molecule C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)Cc1cccs1 to have a lower QED value.,C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)Cc1cccs1,0.8507547076259624
138560,Modify the molecule Cc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)cc1 to have a higher QED value.,Cc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)cc1,0.673477142177102
52457,Optimize the molecule Cc1ccc(CN(C)C(=O)NCC(=O)Nc2ccc(Cl)cc2)s1 to have a lower QED value.,Cc1ccc(CN(C)C(=O)NCC(=O)Nc2ccc(Cl)cc2)s1,0.8657489526438792
182121,Modify the molecule CCCCNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O to have a lower QED value.,CCCCNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O,0.7931760327798381
243434,Please modify the molecule CCSCCC(=O)N[C@@H]1c2ccccc2C[C@H]1O to decrease its QED value.,CCSCCC(=O)N[C@@H]1c2ccccc2C[C@H]1O,0.7995448486355063
27445,Please optimize the molecule CC(C)N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N(C)C)C([O-])=NC1=S to have a lower QED value.,CC(C)N1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N(C)C)C([O-])=NC1=S,0.3470050448118377
135255,Modify the molecule O=C(CSc1nncs1)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 to increase its QED value.,O=C(CSc1nncs1)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1,0.722504371962018
92808,Please optimize the molecule CC(C)Cn1cc[nH+]c1CNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N to have a lower QED value.,CC(C)Cn1cc[nH+]c1CNC(=O)C(=O)Nc1nn(C(C)(C)C)cc1C#N,0.7620590921990473
227026,Please modify the molecule COc1cc(C(=O)NCc2ccoc2C)cc(OC)c1OC to decrease its QED value.,COc1cc(C(=O)NCc2ccoc2C)cc(OC)c1OC,0.8878485689801809
155493,Please modify the molecule COc1ccc(CC(=O)Nc2ccc(Nc3ccc(C)nn3)cc2)cc1 to increase its QED value.,COc1ccc(CC(=O)Nc2ccc(Nc3ccc(C)nn3)cc2)cc1,0.7099458378310946
58220,Optimize the molecule O=C1[C@H](/N=C/c2cc(Cl)ccc2O)CCN1c1c(F)cccc1F to have a higher QED value.,O=C1[C@H](/N=C/c2cc(Cl)ccc2O)CCN1c1c(F)cccc1F,0.8606465984280611
130332,Please modify the molecule CC(C)(C)OC(=O)c1cccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2O)c1 to decrease its QED value.,CC(C)(C)OC(=O)c1cccc(C(=O)N[C@@H]2c3ccccc3C[C@H]2O)c1,0.8319040409871493
60986,Modify the molecule CCn1c(C(=O)NC[C@H]2CCCO2)c(N2CCCC2=O)c2cc(C)ccc21 to increase its QED value.,CCn1c(C(=O)NC[C@H]2CCCO2)c(N2CCCC2=O)c2cc(C)ccc21,0.8811822653512024
202085,Please modify the molecule COc1cc(C[NH+]2CCC([C@H](C)O)CC2)c([N+](=O)[O-])cc1OC to decrease its QED value.,COc1cc(C[NH+]2CCC([C@H](C)O)CC2)c([N+](=O)[O-])cc1OC,0.5963831090411895
167276,Optimize the molecule C[C@H](CC(=O)[O-])CC(=O)NC(=O)N(C)C[C@@H]1CCC[NH+]1C to have a higher QED value.,C[C@H](CC(=O)[O-])CC(=O)NC(=O)N(C)C[C@@H]1CCC[NH+]1C,0.5929092368456887
82290,Modify the molecule COc1ccc([C@H](O)[C@@H](C)NC(=O)c2ccc(C)c(C)c2)cc1 to decrease its QED value.,COc1ccc([C@H](O)[C@@H](C)NC(=O)c2ccc(C)c(C)c2)cc1,0.8911989268200443
199497,Please modify the molecule C[C@H]1CCC[NH+]1CC(=O)NCC1(c2cccc(C(F)(F)F)c2)CC1 to decrease its QED value.,C[C@H]1CCC[NH+]1CC(=O)NCC1(c2cccc(C(F)(F)F)c2)CC1,0.8429649108020846
135211,Please modify the molecule Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2c2ccccc2F)c1 to decrease its QED value.,Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2c2ccccc2F)c1,0.8521949076039546
151909,Modify the molecule C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1 to decrease its QED value.,C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1,0.6605841542785941
95934,Modify the molecule CC[C@H](NC(=O)C(C)(C)C)c1nc(C(F)(F)F)cs1 to increase its QED value.,CC[C@H](NC(=O)C(C)(C)C)c1nc(C(F)(F)F)cs1,0.9215787926074265
110640,Please optimize the molecule Nc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)[nH]1)C(=O)CCC3 to have a lower QED value.,Nc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)[nH]1)C(=O)CCC3,0.7087921370430337
56450,Please modify the molecule C[C@H](CC(N)=O)[NH2+][C@H](C)[C@@H]1CN(C)CCO1 to increase its QED value.,C[C@H](CC(N)=O)[NH2+][C@H](C)[C@@H]1CN(C)CCO1,0.605704914669698
178742,Please modify the molecule CN(C(=O)CCc1c[nH]c2ccccc12)C1CCCCC1 to increase its QED value.,CN(C(=O)CCc1c[nH]c2ccccc12)C1CCCCC1,0.9080772892111828
32099,Please optimize the molecule Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cs1 to have a lower QED value.,Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cs1,0.6501183988507306
84603,Please optimize the molecule O=C(COc1ccccc1)Nc1nc(-c2ccccn2)cs1 to have a lower QED value.,O=C(COc1ccccc1)Nc1nc(-c2ccccn2)cs1,0.7855239186638
34771,Please optimize the molecule COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 to have a lower QED value.,COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1,0.796199497692167
229322,Modify the molecule O=C(NC[C@@H](O)c1ccsc1)C(=O)Nc1cnc(-c2ccccc2)s1 to have a higher QED value.,O=C(NC[C@@H](O)c1ccsc1)C(=O)Nc1cnc(-c2ccccc2)s1,0.5997872422314243
158651,Please modify the molecule [NH3+]C[C@@]1(C[C@H]2Cc3ccccc3S2)CCc2ccccc21 to increase its QED value.,[NH3+]C[C@@]1(C[C@H]2Cc3ccccc3S2)CCc2ccccc21,0.925064815917811
112639,Modify the molecule COc1ccc(OC)c(CN2C(=O)CC[C@]2(C)C(=O)NC2CCCCCC2)c1 to have a lower QED value.,COc1ccc(OC)c(CN2C(=O)CC[C@]2(C)C(=O)NC2CCCCCC2)c1,0.7584332730930038
45552,Please modify the molecule Cc1cccn2cc(C)[n+](CC(=O)c3ccc(I)c([N+](=O)[O-])c3)c12 to decrease its QED value.,Cc1cccn2cc(C)[n+](CC(=O)c3ccc(I)c([N+](=O)[O-])c3)c12,0.207445359747852
237784,Optimize the molecule N/C(=N/O)[C@H]1CN(c2nccc(C(F)(F)F)n2)CCO1 to have a lower QED value.,N/C(=N/O)[C@H]1CN(c2nccc(C(F)(F)F)n2)CCO1,0.35520664984785305
246849,Please modify the molecule C[C@@H]1CCCC[C@H]1N(C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O to decrease its QED value.,C[C@@H]1CCCC[C@H]1N(C)C(=O)CN1C(=O)N[C@](C)(c2ccccc2F)C1=O,0.8227754183217184
136678,Please optimize the molecule Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccccn2)cc1 to have a higher QED value.,Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccccn2)cc1,0.9437111870780107
132870,Modify the molecule CC1CCC([NH+](Cc2ccc3c(c2)OCO3)Cc2ccc(C(=O)N(C)C)[nH]2)CC1 to increase its QED value.,CC1CCC([NH+](Cc2ccc3c(c2)OCO3)Cc2ccc(C(=O)N(C)C)[nH]2)CC1,0.7864720324617394
59523,Please optimize the molecule CN(C[C@H](O)C(F)(F)F)c1nc(-c2ccncc2)nc2c1CCC2 to have a lower QED value.,CN(C[C@H](O)C(F)(F)F)c1nc(-c2ccncc2)nc2c1CCC2,0.9274200181214993
83010,Optimize the molecule CC(C)c1ccc(C(=O)N[C@@H]2CC(=O)N(CCc3ccccc3)C2)c(=O)[nH]1 to have a lower QED value.,CC(C)c1ccc(C(=O)N[C@@H]2CC(=O)N(CCc3ccccc3)C2)c(=O)[nH]1,0.8199762336929041
65857,Please modify the molecule COC(=O)[C@]1(F)CCN(C(=O)Nc2cnccc2C)C1 to increase its QED value.,COC(=O)[C@]1(F)CCN(C(=O)Nc2cnccc2C)C1,0.8340365499238421
203891,Modify the molecule O=C(c1cccnc1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1 to have a lower QED value.,O=C(c1cccnc1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1,0.7612324530964204
203211,Modify the molecule Cc1ccc(C2=NO[C@H](CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C3CC3)C2)cc1 to have a lower QED value.,Cc1ccc(C2=NO[C@H](CN(Cc3ccc(C(F)(F)F)cc3)C(=O)C3CC3)C2)cc1,0.6690473082004306
145000,Please modify the molecule CN(C)C(=O)[C@H]1CCC[NH+](Cc2cc(F)cc(F)c2)C1 to increase its QED value.,CN(C)C(=O)[C@H]1CCC[NH+](Cc2cc(F)cc(F)c2)C1,0.8737510594728312
59313,Please optimize the molecule CCNC(=O)c1ccc(C)c(NC(=O)C(=O)NC2CCCCC2)c1 to have a higher QED value.,CCNC(=O)c1ccc(C)c(NC(=O)C(=O)NC2CCCCC2)c1,0.7387153596480958
133574,Please optimize the molecule Cc1c(Cl)cccc1-c1ccc(/C=N\n2cnnc2)o1 to have a lower QED value.,Cc1c(Cl)cccc1-c1ccc(/C=N\n2cnnc2)o1,0.6935982019141285
227763,Modify the molecule CCNS(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1 to decrease its QED value.,CCNS(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1,0.8004886991166155
130975,Modify the molecule C[C@@H](NC(=O)[C@@H](C)n1c([S-])nnc1-c1cccs1)c1cccs1 to increase its QED value.,C[C@@H](NC(=O)[C@@H](C)n1c([S-])nnc1-c1cccs1)c1cccs1,0.7058609094908934
8636,Modify the molecule O=C(N[C@H](c1ccccc1)c1cccs1)c1ccc2ncsc2c1 to decrease its QED value.,O=C(N[C@H](c1ccccc1)c1cccs1)c1ccc2ncsc2c1,0.5699837394060162
79089,Modify the molecule Cc1c(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)cnn1C(C)C to have a higher QED value.,Cc1c(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)cnn1C(C)C,0.8671282509759217
175257,Please modify the molecule Cc1ccc(C(=O)Nc2ccc(Br)c(C)n2)cc1Cl to decrease its QED value.,Cc1ccc(C(=O)Nc2ccc(Br)c(C)n2)cc1Cl,0.882657407312499
122809,Modify the molecule C[C@@H](C(=O)NC1CCCC1)S(=O)(=O)Cc1ccc(Cl)s1 to have a higher QED value.,C[C@@H](C(=O)NC1CCCC1)S(=O)(=O)Cc1ccc(Cl)s1,0.8995051734428685
226777,Please optimize the molecule CCC[C@@H]1C[C@]1(O)c1ccc2ccccc2n1 to have a higher QED value.,CCC[C@@H]1C[C@]1(O)c1ccc2ccccc2n1,0.8727888864508176
12774,Please modify the molecule Cc1ccccc1CC1([NH3+])CC1 to decrease its QED value.,Cc1ccccc1CC1([NH3+])CC1,0.6788594784213198
204310,Please optimize the molecule CC(C)CC(C)(C)C(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 to have a lower QED value.,CC(C)CC(C)(C)C(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1,0.8619502352029752
146517,Please modify the molecule CCS(=O)(=O)NCC1(N2CCSCC2)CCCCC1 to decrease its QED value.,CCS(=O)(=O)NCC1(N2CCSCC2)CCCCC1,0.8394076625400969
119737,Please modify the molecule O=C1CN(c2ccc(NC(=O)c3csc(Br)c3)cc2)CCN1 to decrease its QED value.,O=C1CN(c2ccc(NC(=O)c3csc(Br)c3)cc2)CCN1,0.8610125711383093
170305,Optimize the molecule CC(C)Oc1c(F)cc(N)cc1F to have a lower QED value.,CC(C)Oc1c(F)cc(N)cc1F,0.7209826062939674
16721,Optimize the molecule COCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl to have a lower QED value.,COCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl,0.7053736005629148
125002,Please optimize the molecule CC[NH+](Cc1ccccc1)[C@@H](C)c1ccc(C(=O)OC)o1 to have a higher QED value.,CC[NH+](Cc1ccccc1)[C@@H](C)c1ccc(C(=O)OC)o1,0.829054175473191
42231,Modify the molecule CCCC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 to have a higher QED value.,CCCC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,0.6421860338736837
201333,Please modify the molecule Cc1nccn1-c1cccc([C@H]2CCC[NH+](C)C2)n1 to increase its QED value.,Cc1nccn1-c1cccc([C@H]2CCC[NH+](C)C2)n1,0.8698017892592145
109307,Please optimize the molecule COCC[NH2+][C@H](C)[C@H](C)Cc1nccs1 to have a lower QED value.,COCC[NH2+][C@H](C)[C@H](C)Cc1nccs1,0.7062008527640511
13293,Please modify the molecule O=C1O[C@H](/C=N/c2ccc(C(F)(F)F)cc2)c2ccccc21 to decrease its QED value.,O=C1O[C@H](/C=N/c2ccc(C(F)(F)F)cc2)c2ccccc21,0.6120049222129762
55582,Modify the molecule COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 to increase its QED value.,COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1,0.7584015928020985
135397,Modify the molecule CC(C)N(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)C(C)C to increase its QED value.,CC(C)N(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)C(C)C,0.792760276534883
131271,Optimize the molecule CCC(C)(C)N(C)C(=O)c1ccc(Br)nc1 to have a higher QED value.,CCC(C)(C)N(C)C(=O)c1ccc(Br)nc1,0.7994452017533104
164895,Please modify the molecule CCS[C@@H]1CC[C@H]([NH+](C)Cc2ccc(OC)cc2O)C1 to decrease its QED value.,CCS[C@@H]1CC[C@H]([NH+](C)Cc2ccc(OC)cc2O)C1,0.8433222105052569
105117,Please modify the molecule COc1ccc(-c2noc([C@@H]3CCCN3C(=O)NCc3ccc(C)cc3)n2)cc1 to decrease its QED value.,COc1ccc(-c2noc([C@@H]3CCCN3C(=O)NCc3ccc(C)cc3)n2)cc1,0.7070091998278119
45388,Please optimize the molecule CCCCC[C@H](Br)CC to have a higher QED value.,CCCCC[C@H](Br)CC,0.46048110782347174
26859,Modify the molecule COc1ccc2c(c1)=C(CCNC(=O)CCc1c(C)c3cc4c(C)coc4c(C)c3oc1=O)C[NH+]=2 to increase its QED value.,COc1ccc2c(c1)=C(CCNC(=O)CCc1c(C)c3cc4c(C)coc4c(C)c3oc1=O)C[NH+]=2,0.3966464826726036
76727,Please modify the molecule COC[C@@H](O)C[NH+]1CCC(NC(=O)N2C[C@H](C)[C@H]2c2ccccc2)CC1 to increase its QED value.,COC[C@@H](O)C[NH+]1CCC(NC(=O)N2C[C@H](C)[C@H]2c2ccccc2)CC1,0.6881854605899205
199241,Please modify the molecule Cc1cccc(C2(O)CCN(C(=O)c3nn4c(C)cc(C)nc4c3Cl)CC2)c1 to increase its QED value.,Cc1cccc(C2(O)CCN(C(=O)c3nn4c(C)cc(C)nc4c3Cl)CC2)c1,0.7174648112105498
14198,Modify the molecule CCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1=O to decrease its QED value.,CCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)ccc1=O,0.9032192449766123
55844,Modify the molecule C[C@@H](N[C@@H]1CC[C@H]([NH+](C)C)C1)c1nc2ccccc2n1C to increase its QED value.,C[C@@H](N[C@@H]1CC[C@H]([NH+](C)C)C1)c1nc2ccccc2n1C,0.8884719735115858
183085,Please modify the molecule Cc1cccc(C)c1OCC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1 to increase its QED value.,Cc1cccc(C)c1OCC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1,0.8920752839586057
27295,Please modify the molecule COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1cccc(F)c1 to decrease its QED value.,COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1cccc(F)c1,0.9121399084538273
190871,Modify the molecule C[C@]12CC[C@@]3(C)OCC(CO)(CO1)[NH+]23 to decrease its QED value.,C[C@]12CC[C@@]3(C)OCC(CO)(CO1)[NH+]23,0.5638490069716401
51819,Modify the molecule CC1CCN(C(=O)[C@H](C)Sc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)CC1 to increase its QED value.,CC1CCN(C(=O)[C@H](C)Sc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)CC1,0.6700696421406264
202930,Optimize the molecule CC[NH+]1CCC(CCNC(=O)N2CCN(c3ccccc3OC)CC2)CC1 to have a higher QED value.,CC[NH+]1CCC(CCNC(=O)N2CCN(c3ccccc3OC)CC2)CC1,0.7863995024267006
75345,Please optimize the molecule CCOCCC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1 to have a higher QED value.,CCOCCC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1,0.831456105579371
242426,Optimize the molecule O=[N+]([O-])c1ccc(NCC2CCC2)c([N+](=O)[O-])c1 to have a lower QED value.,O=[N+]([O-])c1ccc(NCC2CCC2)c([N+](=O)[O-])c1,0.6403257415650696
180909,Please optimize the molecule CCOC(=O)c1ccc(CNC(=O)Nc2ccc(CC#N)cc2)o1 to have a lower QED value.,CCOC(=O)c1ccc(CNC(=O)Nc2ccc(CC#N)cc2)o1,0.7938524135653915
234980,Please optimize the molecule COc1ccc(C)cc1CN1C(=O)N[C@](C)(c2ccccn2)C1=O to have a higher QED value.,COc1ccc(C)cc1CN1C(=O)N[C@](C)(c2ccccn2)C1=O,0.8761418272306379
46447,Modify the molecule C[C@@H]1CN(c2ncnc3c2cnn3CCNC(=O)c2cccnc2)C[C@@H](C)O1 to increase its QED value.,C[C@@H]1CN(c2ncnc3c2cnn3CCNC(=O)c2cccnc2)C[C@@H](C)O1,0.710451463560249
162226,Modify the molecule CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1I)C(=O)[O-] to increase its QED value.,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1I)C(=O)[O-],0.7905412660285773
105489,Please optimize the molecule Cc1nonc1CNc1cccc([C@H]2CCC[NH2+]C2)[nH+]1 to have a higher QED value.,Cc1nonc1CNc1cccc([C@H]2CCC[NH2+]C2)[nH+]1,0.8375166854622134
216406,Optimize the molecule CC(C)[C@H]([NH2+]C[C@@H](C)[S@](C)=O)c1c(Cl)cccc1Cl to have a higher QED value.,CC(C)[C@H]([NH2+]C[C@@H](C)[S@](C)=O)c1c(Cl)cccc1Cl,0.8577223013516381
37939,Modify the molecule CCc1nn(C)c2c1nc(CCl)n2Cc1ccc(C)s1 to have a higher QED value.,CCc1nn(C)c2c1nc(CCl)n2Cc1ccc(C)s1,0.6916665504495765
28328,Please modify the molecule CC(C)[C@@H](NC(=O)Cn1c(C2CCCCC2)nc2ccccc21)C(N)=O to decrease its QED value.,CC(C)[C@@H](NC(=O)Cn1c(C2CCCCC2)nc2ccccc21)C(N)=O,0.8336752550310238
97175,Modify the molecule N#CCCN(Cc1cccnc1)C(=O)COc1ccc(F)cc1 to increase its QED value.,N#CCCN(Cc1cccnc1)C(=O)COc1ccc(F)cc1,0.7876479154581405
214338,Modify the molecule C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1 to have a lower QED value.,C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,0.8238721965437087
171131,Please modify the molecule Cc1cnc(CC[NH2+][C@H]2CCN([C@@H](C)c3ccccc3)C2)s1 to increase its QED value.,Cc1cnc(CC[NH2+][C@H]2CCN([C@@H](C)c3ccccc3)C2)s1,0.8874680737544933
61936,Modify the molecule COC[C@@H]1CCCN(C(=O)Cc2cccc(OCC#N)c2)C1 to have a higher QED value.,COC[C@@H]1CCCN(C(=O)Cc2cccc(OCC#N)c2)C1,0.8062542049841944
42953,Modify the molecule O=C(Nc1ccc(F)cc1OCC(F)F)c1n[nH]cc1[N+](=O)[O-] to decrease its QED value.,O=C(Nc1ccc(F)cc1OCC(F)F)c1n[nH]cc1[N+](=O)[O-],0.6238359549711926
135242,Modify the molecule Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cs1 to decrease its QED value.,Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cs1,0.7524664032340852
233120,Optimize the molecule COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1 to have a lower QED value.,COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1,0.5487102152445915
68692,Modify the molecule C[C@H](O)[C@@H](C)SCC(=O)Nc1nc2ccccc2s1 to decrease its QED value.,C[C@H](O)[C@@H](C)SCC(=O)Nc1nc2ccccc2s1,0.890334440513219
31122,Modify the molecule O=C(COc1ccc(N2CCCC2=O)cc1)NNc1ccc(F)cc1 to decrease its QED value.,O=C(COc1ccc(N2CCCC2=O)cc1)NNc1ccc(F)cc1,0.7907564383209648
49515,Please optimize the molecule Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)n1 to have a lower QED value.,Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)n1,0.7904330185143779
66738,Please optimize the molecule C[N+]1=CCN[C@@H]1c1cccc([C@@H]2C=CN=[NH+]2)c1 to have a higher QED value.,C[N+]1=CCN[C@@H]1c1cccc([C@@H]2C=CN=[NH+]2)c1,0.6927758620175777
226569,Modify the molecule Cc1c(C(=O)Nc2ccccc2Cl)nnn1CC(=O)Nc1ccc2c(c1)OCO2 to decrease its QED value.,Cc1c(C(=O)Nc2ccccc2Cl)nnn1CC(=O)Nc1ccc2c(c1)OCO2,0.6655857493323524
102423,Modify the molecule CS(=O)(=O)/N=C(\[O-])CCn1ncc(=O)c2ccccc21 to increase its QED value.,CS(=O)(=O)/N=C(\[O-])CCn1ncc(=O)c2ccccc21,0.5584494503802403
227527,Please modify the molecule CN(C(=O)C[NH+]1CCSC(C)(C)C1)C1CC1 to decrease its QED value.,CN(C(=O)C[NH+]1CCSC(C)(C)C1)C1CC1,0.7556277268514396
65369,Please optimize the molecule COc1cc(NC(=O)/C=C/c2cccs2)cc(OC)c1OC to have a higher QED value.,COc1cc(NC(=O)/C=C/c2cccs2)cc(OC)c1OC,0.8289078871551332
123534,Modify the molecule CC(C)COC[C@@H](NC(=O)N1CCS(=O)(=O)CC1)c1ccco1 to have a lower QED value.,CC(C)COC[C@@H](NC(=O)N1CCS(=O)(=O)CC1)c1ccco1,0.8432400320470366
111237,Modify the molecule Cc1nnc2ccc(N(C)[C@@H](C)c3cccnc3)nn12 to increase its QED value.,Cc1nnc2ccc(N(C)[C@@H](C)c3cccnc3)nn12,0.7270645366261282
237676,Modify the molecule COc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)ccc1OC(F)F to have a lower QED value.,COc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)ccc1OC(F)F,0.8674811668378013
217209,Please optimize the molecule C[S@](=O)c1ccc(CNC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1 to have a higher QED value.,C[S@](=O)c1ccc(CNC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1,0.4854205922909778
226848,Modify the molecule COc1cc([C@H]2Sc3ccccc3N=C3c4ccccc4C(=O)[C@H]32)cc(OC)c1OC to increase its QED value.,COc1cc([C@H]2Sc3ccccc3N=C3c4ccccc4C(=O)[C@H]32)cc(OC)c1OC,0.5465124843004134
21126,Please optimize the molecule NC1=NC(=O)[C@](Cc2cccs2)(c2cccs2)N1 to have a lower QED value.,NC1=NC(=O)[C@](Cc2cccs2)(c2cccs2)N1,0.896887799161657
187176,Please modify the molecule COc1cc(C[NH+]2CCC[C@H](CNC(=O)c3cccs3)C2)c(Cl)cc1O to decrease its QED value.,COc1cc(C[NH+]2CCC[C@H](CNC(=O)c3cccs3)C2)c(Cl)cc1O,0.7031019111051727
43705,Modify the molecule CC[C@H]1CCc2c(sc3ncn4nc(-c5cc(C(F)(F)F)nn5C)nc4c23)C1 to increase its QED value.,CC[C@H]1CCc2c(sc3ncn4nc(-c5cc(C(F)(F)F)nn5C)nc4c23)C1,0.49875222384390544
248082,Modify the molecule CN(C[C@H]1CCCO1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 to have a higher QED value.,CN(C[C@H]1CCCO1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,0.8623153007433946
168716,Modify the molecule N#Cc1ccccc1N1CCCN(C(=O)c2ccc(=O)[nH]c2)CC1 to have a higher QED value.,N#Cc1ccccc1N1CCCN(C(=O)c2ccc(=O)[nH]c2)CC1,0.9105010860816601
173612,Modify the molecule C[C@H](NC(=O)CCCNC(=O)c1ccc(Cl)cc1)C1CC1 to have a lower QED value.,C[C@H](NC(=O)CCCNC(=O)c1ccc(Cl)cc1)C1CC1,0.7609939092587318
59583,Modify the molecule Cc1c(C(=O)NCc2ccccc2Cl)oc2c1/C(=N/NC(=O)c1ccc(O)cc1)CCC2 to increase its QED value.,Cc1c(C(=O)NCc2ccccc2Cl)oc2c1/C(=N/NC(=O)c1ccc(O)cc1)CCC2,0.5014848051413675
77940,Modify the molecule CCCC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCCCC3)c2)nc1 to have a higher QED value.,CCCC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCCCC3)c2)nc1,0.8938911834335609
85427,Optimize the molecule O=C(NCCOc1ccccc1)c1cc(Cl)c2c(c1)OCCCO2 to have a lower QED value.,O=C(NCCOc1ccccc1)c1cc(Cl)c2c(c1)OCCCO2,0.842999007883441
40922,Modify the molecule COc1ccc(C)cc1NC(=O)CNC(=O)COc1ccc(Cl)cc1Cl to decrease its QED value.,COc1ccc(C)cc1NC(=O)CNC(=O)COc1ccc(Cl)cc1Cl,0.7506448646743917
75365,Modify the molecule CC(C)c1ccc(NC(=O)c2nnn3c2nc([O-])c2ccccc23)cc1 to decrease its QED value.,CC(C)c1ccc(NC(=O)c2nnn3c2nc([O-])c2ccccc23)cc1,0.6152576996249611
176302,Please optimize the molecule CC(C)(O)[C@@H]1CCC[NH+]1Cc1ccccc1 to have a higher QED value.,CC(C)(O)[C@@H]1CCC[NH+]1Cc1ccccc1,0.7804042729225331
28518,Optimize the molecule COc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1 to have a lower QED value.,COc1ccc(NC(=O)Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1,0.7727999805336655
58674,Optimize the molecule Cc1ccc(CNC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)s1 to have a higher QED value.,Cc1ccc(CNC(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)s1,0.7431402823386828
36159,Please modify the molecule COc1ccc(OCC(=O)NN2CCCCC2)cc1 to decrease its QED value.,COc1ccc(OCC(=O)NN2CCCCC2)cc1,0.877188738843335
147335,Please modify the molecule O=C(NCc1cccs1)N1CCN(Cc2nnnn2-c2ccccc2)CC1 to increase its QED value.,O=C(NCc1cccs1)N1CCN(Cc2nnnn2-c2ccccc2)CC1,0.7261817734567966
23266,Optimize the molecule C[NH+](C)C[C@H](O)CNC(=O)CCc1ccco1 to have a higher QED value.,C[NH+](C)C[C@H](O)CNC(=O)CCc1ccco1,0.5636104885541013
247558,Modify the molecule COc1ccc(C2(CNS(=O)(=O)/C=C/c3ccccc3)CCCC2)cc1 to decrease its QED value.,COc1ccc(C2(CNS(=O)(=O)/C=C/c3ccccc3)CCCC2)cc1,0.7972196823286852
109233,Please modify the molecule C[NH+](C)C1([C@H](N)Cc2ccc(F)cc2Cl)CCCC1 to decrease its QED value.,C[NH+](C)C1([C@H](N)Cc2ccc(F)cc2Cl)CCCC1,0.8683535619969667
100372,Modify the molecule Fc1cccc([C@@H](Cl)Cc2nc3ccccc3s2)c1 to have a higher QED value.,Fc1cccc([C@@H](Cl)Cc2nc3ccccc3s2)c1,0.6217016126031837
139385,Optimize the molecule CC[C@@H](c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CCO to have a higher QED value.,CC[C@@H](c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CCO,0.7323060821615368
104896,Modify the molecule C[C@H](CNS(=O)(=O)c1cc(C(=O)N2CCCC2)cs1)c1ccccc1 to have a higher QED value.,C[C@H](CNS(=O)(=O)c1cc(C(=O)N2CCCC2)cs1)c1ccccc1,0.8400149001197307
17293,Please optimize the molecule COc1ccc(/C=C2\SC(NC3CCCCC3)=NC2=O)cc1 to have a lower QED value.,COc1ccc(/C=C2\SC(NC3CCCCC3)=NC2=O)cc1,0.8659385739960941
130753,Please optimize the molecule COc1cccc(CC(=O)NCc2ccc[nH+]c2N(C)C)c1 to have a higher QED value.,COc1cccc(CC(=O)NCc2ccc[nH+]c2N(C)C)c1,0.877944548928103
22281,Please modify the molecule C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)Nc1ccccc1F to decrease its QED value.,C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)Nc1ccccc1F,0.7199802423679195
201660,Please modify the molecule C[NH+](C)[C@H]1CC[C@H](NC(=O)C(=O)Nc2cc(Cl)ccc2Br)C1 to decrease its QED value.,C[NH+](C)[C@H]1CC[C@H](NC(=O)C(=O)Nc2cc(Cl)ccc2Br)C1,0.6808821347131925
82640,Optimize the molecule NC(=O)c1nnn(Cc2cccnc2)c1N to have a higher QED value.,NC(=O)c1nnn(Cc2cccnc2)c1N,0.7139314068027488
192908,Modify the molecule Cc1cccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)[O-])c1 to increase its QED value.,Cc1cccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)[O-])c1,0.6431956112677697
56970,Please optimize the molecule Cc1ccccc1[C@@H](C)NS(=O)(=O)CC(=O)[O-] to have a higher QED value.,Cc1ccccc1[C@@H](C)NS(=O)(=O)CC(=O)[O-],0.7850517842410124
246048,Please optimize the molecule Cc1ccccc1COC1CCN(C(=O)Cn2c(C)c(C)sc2=O)CC1 to have a higher QED value.,Cc1ccccc1COC1CCN(C(=O)Cn2c(C)c(C)sc2=O)CC1,0.8082680441019239
235901,Modify the molecule Cc1cc(F)c(C(=O)[O-])cc1F to have a lower QED value.,Cc1cc(F)c(C(=O)[O-])cc1F,0.6215036651198917
184002,Modify the molecule COCC[C@H](NC(=O)c1ccc(Br)nc1)C(=O)[O-] to have a lower QED value.,COCC[C@H](NC(=O)c1ccc(Br)nc1)C(=O)[O-],0.729552774916625
161523,Modify the molecule CC(C)(C)[C@@H]1OCC[C@H]1CNC(=O)[C@@H]1CCC(=O)O1 to decrease its QED value.,CC(C)(C)[C@@H]1OCC[C@H]1CNC(=O)[C@@H]1CCC(=O)O1,0.7833906211395012
86876,Please modify the molecule CCc1cc(NC(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)n(C)n1 to decrease its QED value.,CCc1cc(NC(=O)[C@H]2C[C@H]2c2ccccc2OC(F)(F)F)n(C)n1,0.893160818524238
247659,Please modify the molecule O=C([O-])CC1CN(C(=O)C[C@H]2CCCCO2)C1 to decrease its QED value.,O=C([O-])CC1CN(C(=O)C[C@H]2CCCCO2)C1,0.6667223840715394
115636,Modify the molecule O=C(c1ccccc1)N1CCN([C@H]2CCc3ccc(F)cc32)CC1 to increase its QED value.,O=C(c1ccccc1)N1CCN([C@H]2CCc3ccc(F)cc32)CC1,0.8463428881314335
50282,Modify the molecule O=C(CSc1nnnn1C1CC1)N1CCC(Cc2ccccc2)CC1 to have a higher QED value.,O=C(CSc1nnnn1C1CC1)N1CCC(Cc2ccccc2)CC1,0.7436966017671338
9287,Please modify the molecule NC(=O)c1cccc(NC(=O)NCc2ccnc(OCC(F)F)c2)c1 to increase its QED value.,NC(=O)c1cccc(NC(=O)NCc2ccnc(OCC(F)F)c2)c1,0.711112518130693
192162,Please optimize the molecule O=C(NCCOCC1CC1)N1CCO[C@H](c2ccc(F)cc2)C1 to have a lower QED value.,O=C(NCCOCC1CC1)N1CCO[C@H](c2ccc(F)cc2)C1,0.8180073225020462
33010,Please modify the molecule CC(C)C[C@H](NC(N)=O)C(=O)NCC1(c2ccc(F)cc2)CCCC1 to increase its QED value.,CC(C)C[C@H](NC(N)=O)C(=O)NCC1(c2ccc(F)cc2)CCCC1,0.7070674702403309
63098,Modify the molecule O=C(Nc1cccc(C(=O)NC2CC2)c1)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1 to decrease its QED value.,O=C(Nc1cccc(C(=O)NC2CC2)c1)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1,0.6411476174403563
171035,Please modify the molecule COCCn1nc(C)c(NC(=O)c2cc3c([nH]c2=O)CCCC3)c1C to decrease its QED value.,COCCn1nc(C)c(NC(=O)c2cc3c([nH]c2=O)CCCC3)c1C,0.8677006969567751
144458,Optimize the molecule CCCc1noc(CS(=O)(=O)[C@H](C)C(=O)Nc2ccccc2F)n1 to have a higher QED value.,CCCc1noc(CS(=O)(=O)[C@H](C)C(=O)Nc2ccccc2F)n1,0.8158942792020646
192110,Optimize the molecule C[C@H]([NH3+])C[C@H](C)N(C)CCS(C)(=O)=O to have a higher QED value.,C[C@H]([NH3+])C[C@H](C)N(C)CCS(C)(=O)=O,0.6520017333801218
236140,Optimize the molecule O=C(COc1ccccc1F)Nc1nnc(C2CCCCC2)s1 to have a higher QED value.,O=C(COc1ccccc1F)Nc1nnc(C2CCCCC2)s1,0.9038277260144829
111651,Please modify the molecule CCOc1ccccc1C(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1 to increase its QED value.,CCOc1ccccc1C(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1,0.8051983919531432
196875,Modify the molecule COc1ccc(C)cc1N(CC(=O)Nc1cccc(Cl)c1)S(C)(=O)=O to have a lower QED value.,COc1ccc(C)cc1N(CC(=O)Nc1cccc(Cl)c1)S(C)(=O)=O,0.8325941706367611
163731,Modify the molecule CC[NH+](C1CCC([NH3+])CC1)[C@@H]1CCC[C@H](C)CC1 to have a higher QED value.,CC[NH+](C1CCC([NH3+])CC1)[C@@H]1CCC[C@H](C)CC1,0.7140727871061293
52686,Please modify the molecule c1nn(C[C@@H]2CCCO2)cc1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3 to increase its QED value.,c1nn(C[C@@H]2CCCO2)cc1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3,0.6105741606048938
81452,Modify the molecule C[C@@H]1CC(C(=O)N[C@@H](C#N)c2ccc(C(C)(C)C)cc2)C[C@@H](C)O1 to increase its QED value.,C[C@@H]1CC(C(=O)N[C@@H](C#N)c2ccc(C(C)(C)C)cc2)C[C@@H](C)O1,0.9159563484764147
232865,Optimize the molecule C[C@@H]1CCN(C(=O)COc2ccc(Oc3ccccn3)cc2)C[C@H]1O to have a higher QED value.,C[C@@H]1CCN(C(=O)COc2ccc(Oc3ccccn3)cc2)C[C@H]1O,0.9037275555520228
14332,Modify the molecule C#CCOc1ccccc1CNC(=O)c1ccncc1Cl to have a lower QED value.,C#CCOc1ccccc1CNC(=O)c1ccncc1Cl,0.863827937701799
32710,Please optimize the molecule C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccccc3OC)cc21 to have a higher QED value.,C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCc3ccccc3OC)cc21,0.564011837721987
161885,Please modify the molecule Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NCCC1CC1 to decrease its QED value.,Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)NCCC1CC1,0.6632670997278173
124545,Optimize the molecule C[C@H](NC(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)C1CC1 to have a lower QED value.,C[C@H](NC(=O)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)C1CC1,0.8749992019483988
242545,Please modify the molecule CC(C)C[C@@H](C)n1nccc1NS(=O)(=O)c1cccnc1 to decrease its QED value.,CC(C)C[C@@H](C)n1nccc1NS(=O)(=O)c1cccnc1,0.8897697348904603
222655,Modify the molecule CNc1nc2ccccc2nc1N(C)C[C@@H]1CCC[NH2+]C1 to increase its QED value.,CNc1nc2ccccc2nc1N(C)C[C@@H]1CCC[NH2+]C1,0.8829380874399542
96172,Modify the molecule CC(C)N(C)c1ccc(NCc2cc(Cl)cs2)cc1F to have a higher QED value.,CC(C)N(C)c1ccc(NCc2cc(Cl)cs2)cc1F,0.8357081967564084
199059,Modify the molecule CCCCN(C(=O)N[C@H](C)Cc1cc(C)cc(C)c1)[C@H]1CCS(=O)(=O)C1 to increase its QED value.,CCCCN(C(=O)N[C@H](C)Cc1cc(C)cc(C)c1)[C@H]1CCS(=O)(=O)C1,0.7896235198873729
137355,Modify the molecule C[C@@H](Cc1ccsc1)N(C)C(=O)N[C@H]1CCS(=O)(=O)C1 to have a higher QED value.,C[C@@H](Cc1ccsc1)N(C)C(=O)N[C@H]1CCS(=O)(=O)C1,0.9153863070008441
150667,Modify the molecule CO[C@H](CNc1ncccc1C#N)c1ccccc1 to increase its QED value.,CO[C@H](CNc1ncccc1C#N)c1ccccc1,0.8897374343170915
21460,Please modify the molecule C[NH2+]CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1 to increase its QED value.,C[NH2+]CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1,0.7045270270799237
115164,Modify the molecule N#C[C@@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N12 to have a lower QED value.,N#C[C@@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N12,0.7404685716275302
187146,Optimize the molecule C[S@@](=O)Cc1cccc(C(=O)NCc2ccc(C#N)cc2)c1 to have a lower QED value.,C[S@@](=O)Cc1cccc(C(=O)NCc2ccc(C#N)cc2)c1,0.9211612187171584
239093,Please optimize the molecule CC[NH2+][C@@H](Cc1ccccn1)c1ccc(SC)cc1 to have a lower QED value.,CC[NH2+][C@@H](Cc1ccccn1)c1ccc(SC)cc1,0.820038700435979
247018,Please optimize the molecule C[C@H]1COC(=O)N(c2cccc(-c3ccc(C=O)cc3)c2)C1 to have a lower QED value.,C[C@H]1COC(=O)N(c2cccc(-c3ccc(C=O)cc3)c2)C1,0.8099662164247785
193479,Optimize the molecule CC(=O)Nc1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1 to have a higher QED value.,CC(=O)Nc1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1,0.8379724573516137
160980,Please modify the molecule CC(=O)C1=C(C)C(C(=O)NC2CCN(S(C)(=O)=O)CC2)=N[C@H]1C to increase its QED value.,CC(=O)C1=C(C)C(C(=O)NC2CCN(S(C)(=O)=O)CC2)=N[C@H]1C,0.794000714629573
247554,Modify the molecule O=c1[nH]/c(=C(/Br)c2ccccc2)c(=O)[nH]/c1=C(\Br)c1ccccc1 to increase its QED value.,O=c1[nH]/c(=C(/Br)c2ccccc2)c(=O)[nH]/c1=C(\Br)c1ccccc1,0.6317678160148092
135439,Modify the molecule CC(C)(C)C[NH+]1[C@H]2CCCC[C@@H]2CC[C@@H]1C(=O)[O-] to have a higher QED value.,CC(C)(C)C[NH+]1[C@H]2CCCC[C@@H]2CC[C@@H]1C(=O)[O-],0.7735097804039338
193276,Modify the molecule COc1ccccc1[C@H](C[NH2+]C1CCCCC1)N(C)C to have a lower QED value.,COc1ccccc1[C@H](C[NH2+]C1CCCCC1)N(C)C,0.8634440691975683
139771,Modify the molecule COc1ccc(F)c(NC(=O)CSc2nnnn2C2CC2)c1 to increase its QED value.,COc1ccc(F)c(NC(=O)CSc2nnnn2C2CC2)c1,0.8175846248776159
55218,Please modify the molecule Cc1csc([C@H](C#N)C(=O)[C@@H](C)c2ccc(Cl)c(Cl)c2)n1 to increase its QED value.,Cc1csc([C@H](C#N)C(=O)[C@@H](C)c2ccc(Cl)c(Cl)c2)n1,0.8084613091645738
198247,Please optimize the molecule CC[C@H]1CS/C(=N\c2ccccc2Oc2ccccc2)N1 to have a lower QED value.,CC[C@H]1CS/C(=N\c2ccccc2Oc2ccccc2)N1,0.8965772993051264
103458,Optimize the molecule Cc1noc(C)c1[C@H](C)NC(=O)c1cccc(O)c1 to have a lower QED value.,Cc1noc(C)c1[C@H](C)NC(=O)c1cccc(O)c1,0.8885973129183085
205345,Optimize the molecule O=C(Cc1ccccc1)Nc1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1 to have a lower QED value.,O=C(Cc1ccccc1)Nc1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1,0.4445268001308574
231012,Please optimize the molecule C[C@@H]1CCCC[NH+]1CCNC(=O)CCc1cn(C)nc1-c1ccccc1 to have a lower QED value.,C[C@@H]1CCCC[NH+]1CCNC(=O)CCc1cn(C)nc1-c1ccccc1,0.7925281336663099
19149,Modify the molecule C[C@H](NCC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1 to have a lower QED value.,C[C@H](NCC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1,0.6728769837233654
45161,Modify the molecule O=C(c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1)N1CCCCCC1 to have a higher QED value.,O=C(c1ccc(OC2CC[NH+](Cc3ccccn3)CC2)cc1)N1CCCCCC1,0.8482965819497782
193006,Modify the molecule CCSCCC(=O)N1CCN(C(=O)Nc2cccc(C)c2)CC1 to have a lower QED value.,CCSCCC(=O)N1CCN(C(=O)Nc2cccc(C)c2)CC1,0.8420014255484618
150943,Optimize the molecule COc1ccc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c2ccccc12 to have a higher QED value.,COc1ccc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)c2ccccc12,0.906467137404188
169460,Modify the molecule Cc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)sc2nc(C(F)(F)F)ccc12 to have a lower QED value.,Cc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)sc2nc(C(F)(F)F)ccc12,0.5220300640164927
67245,Modify the molecule COc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(SC)cc2)cc1F to have a lower QED value.,COc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2ccc(SC)cc2)cc1F,0.7433911649202537
29512,Please optimize the molecule CC[C@H]1CC(=O)N(C[C@@H]([NH3+])c2ccc(OC(C)C)cc2)C1 to have a lower QED value.,CC[C@H]1CC(=O)N(C[C@@H]([NH3+])c2ccc(OC(C)C)cc2)C1,0.8714413914958667
148545,Please optimize the molecule COCCCn1ccc(Nc2ncc([N+](=O)[O-])cc2C)n1 to have a lower QED value.,COCCCn1ccc(Nc2ncc([N+](=O)[O-])cc2C)n1,0.4774314269294558
214622,Modify the molecule C[C@H]([NH2+]CCC[C@H]1CCCC[C@@H]1O)c1ccc(N2CCC(O)CC2)cc1 to decrease its QED value.,C[C@H]([NH2+]CCC[C@H]1CCCC[C@@H]1O)c1ccc(N2CCC(O)CC2)cc1,0.6544082818600738
227227,Optimize the molecule O=C(Nc1cccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1)c1ccco1 to have a higher QED value.,O=C(Nc1cccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)c1)c1ccco1,0.6461749706291062
179637,Please optimize the molecule COc1cccc(C(=O)N2[C@@H](C(=O)[O-])CS[C@@H]2c2ccccc2Cl)c1 to have a higher QED value.,COc1cccc(C(=O)N2[C@@H](C(=O)[O-])CS[C@@H]2c2ccccc2Cl)c1,0.8188325224087628
82252,Please optimize the molecule COc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(Cl)cc2Cl)C(C)C)cc1 to have a lower QED value.,COc1ccc(C(=O)N[C@H](C(=O)Oc2ccc(Cl)cc2Cl)C(C)C)cc1,0.5821759449581125
14013,Please modify the molecule CCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)nnn1-c1ccc(OC(F)F)cc1 to increase its QED value.,CCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2)nnn1-c1ccc(OC(F)F)cc1,0.5803895793034907
18968,Please modify the molecule COCc1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)NCc2ccccc2)nn1 to increase its QED value.,COCc1cn(C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C(=O)NCc2ccccc2)nn1,0.7215574069869625
201094,Modify the molecule CCN(CCNC(=O)C(=O)Nc1ccc(F)cc1F)c1ccccc1C to decrease its QED value.,CCN(CCNC(=O)C(=O)Nc1ccc(F)cc1F)c1ccccc1C,0.7780720899757293
72738,Modify the molecule N#Cc1cccnc1NCC(=O)Nc1ccc(Br)cc1 to have a higher QED value.,N#Cc1cccnc1NCC(=O)Nc1ccc(Br)cc1,0.9030261002504085
152057,Please optimize the molecule O=C(NCc1ccc(C(=O)[O-])cc1)Nc1ccccc1Br to have a lower QED value.,O=C(NCc1ccc(C(=O)[O-])cc1)Nc1ccccc1Br,0.8882889236855384
7074,Optimize the molecule CC1(C)Oc2ccc(NC(=O)NCCc3cn4ccccc4n3)cc2O1 to have a higher QED value.,CC1(C)Oc2ccc(NC(=O)NCCc3cn4ccccc4n3)cc2O1,0.755866389870735
56001,Please optimize the molecule CCc1oc2ccccc2c1CN(C)C(=O)c1ccnc(Cl)c1 to have a lower QED value.,CCc1oc2ccccc2c1CN(C)C(=O)c1ccnc(Cl)c1,0.6701202892863489
150544,Optimize the molecule COC(=O)c1ccc2c(c1)C[C@@H](CNC(=O)[C@@H](C)Oc1ccccc1)O2 to have a lower QED value.,COC(=O)c1ccc2c(c1)C[C@@H](CNC(=O)[C@@H](C)Oc1ccccc1)O2,0.8054915928684071
194263,Optimize the molecule COc1ccc(Br)cc1NC1=[NH+]CCCC1 to have a lower QED value.,COc1ccc(Br)cc1NC1=[NH+]CCCC1,0.8636627892018013
90097,Optimize the molecule Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)c(C)n2C)n1 to have a lower QED value.,Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)c(C)n2C)n1,0.6931530998605043
241813,Please optimize the molecule CCCCC(=O)N[C@@H](C#N)c1ccc(Cl)cc1 to have a lower QED value.,CCCCC(=O)N[C@@H](C#N)c1ccc(Cl)cc1,0.8724663135303578
189135,Modify the molecule COCc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](CCC(N)=O)C1 to have a higher QED value.,COCc1cc([N+](=O)[O-])ccc1N1CCC[C@@H](CCC(N)=O)C1,0.6130314926656566
112357,Optimize the molecule Nc1c(Nc2cccc(Cl)c2)ncnc1N1CCCCCC1 to have a lower QED value.,Nc1c(Nc2cccc(Cl)c2)ncnc1N1CCCCCC1,0.9000297659692988
6020,Please modify the molecule Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1[N+](=O)[O-] to decrease its QED value.,Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1[N+](=O)[O-],0.5610445651778646
57742,Modify the molecule CC(C)c1cc(C(F)(F)F)n2nc(C3CCN(C(=O)C4CC4)CC3)cc2n1 to increase its QED value.,CC(C)c1cc(C(F)(F)F)n2nc(C3CCN(C(=O)C4CC4)CC3)cc2n1,0.8091431149603538
237524,Optimize the molecule C[C@@H](NC(=O)N(C)Cc1nccs1)[C@@H](C)N1CCOCC1 to have a higher QED value.,C[C@@H](NC(=O)N(C)Cc1nccs1)[C@@H](C)N1CCOCC1,0.8926044120007683
97000,Modify the molecule C[C@H](Cc1ccsc1)[NH2+][C@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1 to have a lower QED value.,C[C@H](Cc1ccsc1)[NH2+][C@H]1CCCC[C@@H]1[C@@H]1CCC[NH2+]1,0.8256745478494255
115655,Modify the molecule CSc1ccccc1[C@@H](O)Cc1cccc(F)c1F to increase its QED value.,CSc1ccccc1[C@@H](O)Cc1cccc(F)c1F,0.8553481167682276
60264,Modify the molecule CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C(C)C)c1C to have a higher QED value.,CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C(C)C)c1C,0.5445931446845406
140907,Optimize the molecule CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCCCCC1 to have a higher QED value.,CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCCCCCC1,0.7792007916056612
171410,Please modify the molecule COc1cccc(N2CCC[C@H](N[C@H](C)c3cnc(C)s3)C2=O)c1 to decrease its QED value.,COc1cccc(N2CCC[C@H](N[C@H](C)c3cnc(C)s3)C2=O)c1,0.9032311158486911
39833,Please modify the molecule CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 to increase its QED value.,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1,0.805055687736252
128886,Modify the molecule Cc1cccc(-c2cc(C(=O)[O-])ccn2)c1 to have a higher QED value.,Cc1cccc(-c2cc(C(=O)[O-])ccn2)c1,0.7560569704045532
196320,Modify the molecule Cc1c([C@@H](C)NC(=O)Cc2cccc(OCC#N)c2)oc2ccccc12 to increase its QED value.,Cc1c([C@@H](C)NC(=O)Cc2cccc(OCC#N)c2)oc2ccccc12,0.7286457291960142
168463,Modify the molecule O=C(NNS(=O)(=O)c1cccc(F)c1)c1ccc2c(c1)OCCO2 to increase its QED value.,O=C(NNS(=O)(=O)c1cccc(F)c1)c1ccc2c(c1)OCCO2,0.8072537777514192
29886,Please optimize the molecule CC(=O)Nc1cccc(-n2cc3c(c2-c2ccccc2Cl)c(=O)n(C)c(=O)n3C)c1 to have a higher QED value.,CC(=O)Nc1cccc(-n2cc3c(c2-c2ccccc2Cl)c(=O)n(C)c(=O)n3C)c1,0.5498652463467633
233025,Please modify the molecule CCC[NH+]1CCC(CNC(=O)c2cccc3[nH]ccc23)CC1 to decrease its QED value.,CCC[NH+]1CCC(CNC(=O)c2cccc3[nH]ccc23)CC1,0.7717276933131415
32358,Please optimize the molecule Cc1nc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n(C[C@@H]2CCCO2)c1C to have a higher QED value.,Cc1nc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n(C[C@@H]2CCCO2)c1C,0.7370520791078327
107483,Modify the molecule Cc1ccsc1CNC(=O)C1C[C@@H](C)O[C@H](C)C1 to have a lower QED value.,Cc1ccsc1CNC(=O)C1C[C@@H](C)O[C@H](C)C1,0.9142192794795716
144120,Modify the molecule NC(=O)C[C@@H](NC(=O)c1ccc(CO)cc1)C(=O)[O-] to have a lower QED value.,NC(=O)C[C@@H](NC(=O)c1ccc(CO)cc1)C(=O)[O-],0.5417453831047869
140564,Modify the molecule CC[C@@H](C)NC(=O)[C@H]1CCC[NH+]1Cc1ccc(F)cc1 to decrease its QED value.,CC[C@@H](C)NC(=O)[C@H]1CCC[NH+]1Cc1ccc(F)cc1,0.8364504341830107
133040,Modify the molecule CCNC(=O)C[NH2+]Cc1csc(C(C)(C)C)n1 to have a lower QED value.,CCNC(=O)C[NH2+]Cc1csc(C(C)(C)C)n1,0.8120607593983689
38957,Please modify the molecule COC(=O)[C@@H](C)[C@@H](C)[S@@](=O)c1cccc(OC)c1 to increase its QED value.,COC(=O)[C@@H](C)[C@@H](C)[S@@](=O)c1cccc(OC)c1,0.7679178848937128
165781,Please optimize the molecule CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc([N+](=O)[O-])o1 to have a higher QED value.,CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccc([N+](=O)[O-])o1,0.4714701337790575
45072,Please modify the molecule Cc1ccc(C[NH+](C[C@@H](O)Cn2cccn2)C2CC2)cc1C to decrease its QED value.,Cc1ccc(C[NH+](C[C@@H](O)Cn2cccn2)C2CC2)cc1C,0.8042323149719145
171968,Modify the molecule CCC[C@@H](C)NC(=O)[C@@H]1CCC[NH+](Cc2ccc(NC(C)=O)cc2)C1 to have a higher QED value.,CCC[C@@H](C)NC(=O)[C@@H]1CCC[NH+](Cc2ccc(NC(C)=O)cc2)C1,0.7042299888302519
98726,Please modify the molecule Cc1ccc(C)c(/C=C2\CCC[C@@H]([NH3+])C2)c1 to decrease its QED value.,Cc1ccc(C)c(/C=C2\CCC[C@@H]([NH3+])C2)c1,0.7473751196177038
196153,Please modify the molecule Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N(CC1CCC1)[C@H](C)c1ccccc1 to decrease its QED value.,Cc1n[nH]c(C)c1C[C@@H](C)C(=O)N(CC1CCC1)[C@H](C)c1ccccc1,0.790948596229566
165972,Optimize the molecule C[C@H]1CN(C(=O)C2CC[NH+](Cc3cccc(-c4ccccc4)c3)CC2)C[C@H](C)O1 to have a lower QED value.,C[C@H]1CN(C(=O)C2CC[NH+](Cc3cccc(-c4ccccc4)c3)CC2)C[C@H](C)O1,0.8667693258104394
222024,Optimize the molecule C[NH2+]C[C@@H](C)Cc1c(C)nn(-c2ccncc2)c1C to have a higher QED value.,C[NH2+]C[C@@H](C)Cc1c(C)nn(-c2ccncc2)c1C,0.8783941287840733
225330,Please optimize the molecule C[C@H]1CCC[C@@H]([NH+]2CCC[C@@H]2C(=O)Nc2nccs2)C1 to have a lower QED value.,C[C@H]1CCC[C@@H]([NH+]2CCC[C@@H]2C(=O)Nc2nccs2)C1,0.8913000477090627
138133,Modify the molecule Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1 to decrease its QED value.,Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1,0.32434041883697984
138135,Please modify the molecule Cc1nn(C)c(C)c1C(=O)C(=O)N1C[C@@H](C)CC[C@H]1C to increase its QED value.,Cc1nn(C)c(C)c1C(=O)C(=O)N1C[C@@H](C)CC[C@H]1C,0.6122873283111131
41700,Modify the molecule Cc1ccc(C(=O)N[C@H](C(=O)N2CCc3ccccc3C2)C(C)C)cc1 to have a lower QED value.,Cc1ccc(C(=O)N[C@H](C(=O)N2CCc3ccccc3C2)C(C)C)cc1,0.9193799175009009
60836,Modify the molecule C[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccco1 to have a higher QED value.,C[C@@H](NC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)c1ccco1,0.867900878154458
9684,Optimize the molecule CCN(C(=O)[C@@H]1CCCN(C(=O)OC)C1)[C@H](C)C(C)C to have a higher QED value.,CCN(C(=O)[C@@H]1CCCN(C(=O)OC)C1)[C@H](C)C(C)C,0.7960156161994457
224251,Optimize the molecule Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2 to have a lower QED value.,Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2,0.7313434486618777
230524,Please modify the molecule COCCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1 to decrease its QED value.,COCCCN1C(=O)C([O-])=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1,0.5045763913377181
61534,Please modify the molecule CCC(CC)N(CCOC)C(=O)c1ccc2c(c1)CCN2 to decrease its QED value.,CCC(CC)N(CCOC)C(=O)c1ccc2c(c1)CCN2,0.8392328622926224
148536,Modify the molecule C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1C)C(=O)N(C)C to increase its QED value.,C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1C)C(=O)N(C)C,0.7823901095907899
178545,Modify the molecule CC[C@@H](CS)CSc1ccc(C)c(C)c1 to decrease its QED value.,CC[C@@H](CS)CSc1ccc(C)c(C)c1,0.5894957261125329
64547,Please optimize the molecule O=C(CN1C[C@@H](CCN2CCCC2=O)c2ccccc21)NCc1ccco1 to have a lower QED value.,O=C(CN1C[C@@H](CCN2CCCC2=O)c2ccccc21)NCc1ccco1,0.8166414760644664
42783,Please modify the molecule C[C@@H](CCc1ccccc1)NC(=O)Cn1ncc2c(=O)oc3ccccc3c21 to decrease its QED value.,C[C@@H](CCc1ccccc1)NC(=O)Cn1ncc2c(=O)oc3ccccc3c21,0.5248162047734003
22102,Please optimize the molecule CCc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)cc2)[NH+](C)C)cc1 to have a higher QED value.,CCc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(C)cc2)[NH+](C)C)cc1,0.6886277890193498
87107,Please modify the molecule Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](C)[NH2+][C@@H]2C)c1 to increase its QED value.,Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](C)[NH2+][C@@H]2C)c1,0.860751414743656
94244,Modify the molecule CS(=O)(=O)Cc1noc(CN2CCO[C@H](c3ccc(F)cc3)C2)n1 to have a lower QED value.,CS(=O)(=O)Cc1noc(CN2CCO[C@H](c3ccc(F)cc3)C2)n1,0.7995731246479352
187312,Optimize the molecule CC(=O)c1c(C)[nH]c(C(=O)CSCc2cccc(F)c2F)c1C to have a higher QED value.,CC(=O)c1c(C)[nH]c(C(=O)CSCc2cccc(F)c2F)c1C,0.8027074858640054
199926,Please modify the molecule COc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c(c2=O)S[C@H](C)C3)cc1 to decrease its QED value.,COc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c(c2=O)S[C@H](C)C3)cc1,0.44146361719859
14923,Optimize the molecule Cc1cc(=O)n(CC(=O)Nc2cc(F)ccc2C)c(N)n1 to have a higher QED value.,Cc1cc(=O)n(CC(=O)Nc2cc(F)ccc2C)c(N)n1,0.8890045111314462
74247,Optimize the molecule CCCNC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1 to have a lower QED value.,CCCNC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1,0.8012765299522654
188344,Optimize the molecule CCC[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 to have a higher QED value.,CCC[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1,0.5626442223933322
85918,Optimize the molecule CC(=O)N1CCC(CCC(=O)NCC(C)(C)c2cccc(Cl)c2)CC1 to have a higher QED value.,CC(=O)N1CCC(CCC(=O)NCC(C)(C)c2cccc(Cl)c2)CC1,0.8347483418598752
118154,Modify the molecule Cc1ccc([C@H](C)[NH2+][C@H](C)c2cnn(C)c2)cc1F to have a lower QED value.,Cc1ccc([C@H](C)[NH2+][C@H](C)c2cnn(C)c2)cc1F,0.9007637569758132
155923,Modify the molecule CN(C)C(=O)c1cccc(NC(=O)N2CC[C@H](c3ccccc3)C2)c1 to have a lower QED value.,CN(C)C(=O)c1cccc(NC(=O)N2CC[C@H](c3ccccc3)C2)c1,0.9330135808210203
78001,Optimize the molecule C[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H]1CCC[C@@H]1S(C)(=O)=O to have a higher QED value.,C[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H]1CCC[C@@H]1S(C)(=O)=O,0.8352328944291256
188759,Optimize the molecule Cn1cc(NC(=O)c2ncoc2-c2cccs2)c(-c2ccccc2)n1 to have a lower QED value.,Cn1cc(NC(=O)c2ncoc2-c2cccs2)c(-c2ccccc2)n1,0.6023714422321215
1047,Please optimize the molecule Cc1ccoc1C[NH+]1CC[C@@H](C)[C@H](C)C1 to have a lower QED value.,Cc1ccoc1C[NH+]1CC[C@@H](C)[C@H](C)C1,0.7820489368528533
135859,Please optimize the molecule Cc1ccc(-c2cc(C(=O)NC(C)C)on2)cc1 to have a higher QED value.,Cc1ccc(-c2cc(C(=O)NC(C)C)on2)cc1,0.9027988468165777
117261,Please modify the molecule C[C@@H](Sc1ncnc2nc[nH]c12)C(=O)NCc1ccccc1 to increase its QED value.,C[C@@H](Sc1ncnc2nc[nH]c12)C(=O)NCc1ccccc1,0.5568374736597084
193232,Optimize the molecule Cc1ccc(NC(=O)CSC(N)=[NH2+])cc1 to have a lower QED value.,Cc1ccc(NC(=O)CSC(N)=[NH2+])cc1,0.48861427416120734
10128,Please modify the molecule CC[NH2+][C@@H]1[C@H](CN2CCn3cc[nH+]c3C2)CCC1(C)C to increase its QED value.,CC[NH2+][C@@H]1[C@H](CN2CCn3cc[nH+]c3C2)CCC1(C)C,0.8560457944884741
78556,Modify the molecule Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NC[C@H](O)c1ccco1 to increase its QED value.,Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NC[C@H](O)c1ccco1,0.5804359370720931
52644,Modify the molecule COc1ccc(NC(=O)C[C@H]2SC(N)=NC2=O)c([N+](=O)[O-])c1 to have a higher QED value.,COc1ccc(NC(=O)C[C@H]2SC(N)=NC2=O)c([N+](=O)[O-])c1,0.6056684535357449
183394,Please optimize the molecule COC(=O)c1cccc(NC(=S)Nc2ccccc2)c1C to have a lower QED value.,COC(=O)c1cccc(NC(=S)Nc2ccccc2)c1C,0.6699291673544641
41367,Please modify the molecule O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCCCO3)n1ncnc1N2 to increase its QED value.,O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCCCO3)n1ncnc1N2,0.8604773824906367
129701,Please optimize the molecule O=C(OC[C@@H]1CC1(Cl)Cl)c1ccc2c(c1)OCO2 to have a higher QED value.,O=C(OC[C@@H]1CC1(Cl)Cl)c1ccc2c(c1)OCO2,0.6337333033243081
58849,Please modify the molecule Cc1nccn1-c1cc(N2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)ncn1 to increase its QED value.,Cc1nccn1-c1cc(N2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)ncn1,0.7245915734031169
228071,Please modify the molecule COc1ccc(OC)c(-c2csc(NC(=O)C3CCOCC3)n2)c1 to decrease its QED value.,COc1ccc(OC)c(-c2csc(NC(=O)C3CCOCC3)n2)c1,0.8985112597161726
7513,Please optimize the molecule CCCn1nnnc1CSCc1ccc(F)cc1 to have a lower QED value.,CCCn1nnnc1CSCc1ccc(F)cc1,0.8059370507197612
249236,Modify the molecule O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)CCN1 to decrease its QED value.,O=C1CN(S(=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)CCN1,0.8167423468800087
54919,Optimize the molecule COc1ccc2[nH]cc(CCNC(=O)CN3C(=O)/C(=C/c4ccc(F)cc4)SC3=S)c2c1 to have a lower QED value.,COc1ccc2[nH]cc(CCNC(=O)CN3C(=O)/C(=C/c4ccc(F)cc4)SC3=S)c2c1,0.4059240857172168
14172,Optimize the molecule C#CCNCC(=O)NCCNC(=O)C(C)C to have a lower QED value.,C#CCNCC(=O)NCCNC(=O)C(C)C,0.38822871029508343
89328,Please optimize the molecule O=C(NC1CC[NH+](C[C@@H]2CCOC2)CC1)N[C@H]1CCCC[C@H]1CO to have a higher QED value.,O=C(NC1CC[NH+](C[C@@H]2CCOC2)CC1)N[C@H]1CCCC[C@H]1CO,0.5655602966579253
63565,Please optimize the molecule CC[C@@H](C)NC(=O)[C@@H](C)n1c2ccccc2c2cnn(C)c(=O)c21 to have a higher QED value.,CC[C@@H](C)NC(=O)[C@@H](C)n1c2ccccc2c2cnn(C)c(=O)c21,0.8000592543465666
81445,Please optimize the molecule Cc1sc2nc(CN(Cc3ccccc3)CC(F)F)[nH]c(=O)c2c1C to have a lower QED value.,Cc1sc2nc(CN(Cc3ccccc3)CC(F)F)[nH]c(=O)c2c1C,0.723260735895991
59788,Modify the molecule Cc1cccc([C@H](C)NC(=O)c2ccc(NC=O)cc2)c1C to increase its QED value.,Cc1cccc([C@H](C)NC(=O)c2ccc(NC=O)cc2)c1C,0.8311656656102373
19599,Please modify the molecule O=C(c1ccccc1)C1CCN(C(=O)COc2ccc(Br)cc2F)CC1 to decrease its QED value.,O=C(c1ccccc1)C1CCN(C(=O)COc2ccc(Br)cc2F)CC1,0.6851502139778969
78965,Modify the molecule O=C(NC[C@H](O)c1ccc2ccccc2c1)[C@@H]1C[C@@H]1c1ccco1 to have a higher QED value.,O=C(NC[C@H](O)c1ccc2ccccc2c1)[C@@H]1C[C@@H]1c1ccco1,0.7570247625965048
174193,Modify the molecule Cc1ccc(OCc2nc(CC(=O)N3C[C@@H](C)CC[C@@H]3C)cs2)cc1 to have a higher QED value.,Cc1ccc(OCc2nc(CC(=O)N3C[C@@H](C)CC[C@@H]3C)cs2)cc1,0.803540343071868
139194,Modify the molecule COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 to have a lower QED value.,COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1,0.4156619236322427
11070,Please modify the molecule CCc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1 to decrease its QED value.,CCc1cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c1,0.6186159456987977
228414,Modify the molecule O=C(NCc1ccc(Cl)c(Cl)c1)c1c[nH]c2cccnc12 to have a lower QED value.,O=C(NCc1ccc(Cl)c(Cl)c1)c1c[nH]c2cccnc12,0.7710388214752675
114789,Optimize the molecule COc1ccccc1N[C@H](C)C(=O)N/N=C\c1cc(Br)c(O)c(OC)c1 to have a higher QED value.,COc1ccccc1N[C@H](C)C(=O)N/N=C\c1cc(Br)c(O)c(OC)c1,0.47123628083738756
167847,Modify the molecule COc1ccccc1COC(=O)[C@@H]1C[C@H]1C to decrease its QED value.,COc1ccccc1COC(=O)[C@@H]1C[C@H]1C,0.7307765283712041
2718,Modify the molecule O[C@@H]1C[C@H](CNCc2cnn(-c3ccccc3)c2)[NH+](Cc2ccccc2)C1 to decrease its QED value.,O[C@@H]1C[C@H](CNCc2cnn(-c3ccccc3)c2)[NH+](Cc2ccccc2)C1,0.590908609825817
68542,Please optimize the molecule COC(=O)[C@@](C)(NCC(=O)N[C@@H]1CCCC[C@H]1C)C1CC1 to have a lower QED value.,COC(=O)[C@@](C)(NCC(=O)N[C@@H]1CCCC[C@H]1C)C1CC1,0.7308634299427268
225815,Modify the molecule C#CCN1CCC(C(=O)N[C@H](CC(=O)OC)c2cccc(Cl)c2)CC1 to have a lower QED value.,C#CCN1CCC(C(=O)N[C@H](CC(=O)OC)c2cccc(Cl)c2)CC1,0.6233380890651129
220808,Modify the molecule COc1ccc(N)cc1NC(=O)c1ccccc1OCCC(C)C to increase its QED value.,COc1ccc(N)cc1NC(=O)c1ccccc1OCCC(C)C,0.7546981918174664
18052,Please modify the molecule CN(CC(=O)NCC1CC1)[C@H](C(N)=O)c1cccc(Br)c1 to decrease its QED value.,CN(CC(=O)NCC1CC1)[C@H](C(N)=O)c1cccc(Br)c1,0.7780173472341726
75471,Modify the molecule CCC[NH2+][C@H](c1ccc(C2CC2)cc1)[C@@H]1CCS(=O)(=O)C1 to have a higher QED value.,CCC[NH2+][C@H](c1ccc(C2CC2)cc1)[C@@H]1CCS(=O)(=O)C1,0.8738331039603313
11708,Modify the molecule CNc1ccc(CN2C[C@H](O)C[C@H]2C(=O)OC)cc1[N+](=O)[O-] to decrease its QED value.,CNc1ccc(CN2C[C@H](O)C[C@H]2C(=O)OC)cc1[N+](=O)[O-],0.46940129454945706
169314,Please modify the molecule COc1ccc([C@H]2CCCN2C(=O)COc2ccccc2-c2nc(C)no2)c(OC)c1 to increase its QED value.,COc1ccc([C@H]2CCCN2C(=O)COc2ccccc2-c2nc(C)no2)c(OC)c1,0.5710954240664562
123939,Please modify the molecule O=C(C[C@H]1CCCO1)NCCc1nnc2n1CCC2 to decrease its QED value.,O=C(C[C@H]1CCCO1)NCCc1nnc2n1CCC2,0.8381923826131117
4045,Modify the molecule Cc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1 to decrease its QED value.,Cc1ccc(NC(=O)C(=O)NCCc2csc(-c3ccc(F)cc3)n2)cc1,0.6620794940981274
50430,Please optimize the molecule CC[C@H](C)NC(=O)[C@H](C)Nc1cc(C#N)c2cc(Cl)ccc2n1 to have a lower QED value.,CC[C@H](C)NC(=O)[C@H](C)Nc1cc(C#N)c2cc(Cl)ccc2n1,0.8794620541807431
217073,Please optimize the molecule CCCN(C(=O)[C@@H]1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1)c1ccc(OCC)cc1 to have a lower QED value.,CCCN(C(=O)[C@@H]1C=C2C(=O)[NH+]=c3ccc(C)cc3=C2S1)c1ccc(OCC)cc1,0.7622841928299072
65269,Optimize the molecule Cc1noc(C)c1[C@@H](C)NC(=O)NCc1cccc(OCC(F)F)c1 to have a lower QED value.,Cc1noc(C)c1[C@@H](C)NC(=O)NCc1cccc(OCC(F)F)c1,0.7987628063158813
10835,Optimize the molecule N#CCSC1[NH+]=c2ccccc2=[NH+]1 to have a lower QED value.,N#CCSC1[NH+]=c2ccccc2=[NH+]1,0.5128819506935604
227201,Modify the molecule COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1Cl to have a lower QED value.,COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1Cl,0.922362918125024
150172,Please optimize the molecule O=C(Nc1nc2c(s1)CCC2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 to have a higher QED value.,O=C(Nc1nc2c(s1)CCC2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1,0.6260656957907066
92782,Please modify the molecule COc1ccc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 to decrease its QED value.,COc1ccc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1,0.47992135380227163
49346,Optimize the molecule O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccccc1Br to have a higher QED value.,O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccccc1Br,0.34938008703872664
97691,Optimize the molecule O=C(NCc1nc2ccccc2s1)NC[C@H](CCO)c1ccccc1 to have a lower QED value.,O=C(NCc1nc2ccccc2s1)NC[C@H](CCO)c1ccccc1,0.6089007109661173
13919,Optimize the molecule COc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 to have a higher QED value.,COc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,0.4265716310556236
74301,Please modify the molecule COc1ccc(C)cc1NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl to increase its QED value.,COc1ccc(C)cc1NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl,0.7720884492162917
90866,Modify the molecule Cc1ccsc1C[NH2+][C@H]1CCCC1(C)C to increase its QED value.,Cc1ccsc1C[NH2+][C@H]1CCCC1(C)C,0.8127863997492103
47551,Please modify the molecule CC(C)(NC(=O)[C@]1(C)CCCO1)C(C)(C)C(=O)[O-] to decrease its QED value.,CC(C)(NC(=O)[C@]1(C)CCCO1)C(C)(C)C(=O)[O-],0.7804891140988378
178126,Modify the molecule C[C@H]1CCC[C@H](NC(=O)c2ccc(C#N)cc2)C1 to have a higher QED value.,C[C@H]1CCC[C@H](NC(=O)c2ccc(C#N)cc2)C1,0.8665652590721539
194069,Please modify the molecule CC[C@H]1CCCCN1C(=O)NCC[NH+](C)[C@@H](C)CC to increase its QED value.,CC[C@H]1CCCCN1C(=O)NCC[NH+](C)[C@@H](C)CC,0.7492550804779134
33321,Optimize the molecule Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)Cc3nc4ccccc4n3C)c2)cc1 to have a higher QED value.,Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)Cc3nc4ccccc4n3C)c2)cc1,0.3687203184979529
13840,Optimize the molecule O=C(CCS(=O)(=O)c1ccccn1)Nc1ccc(Cl)cc1F to have a higher QED value.,O=C(CCS(=O)(=O)c1ccccn1)Nc1ccc(Cl)cc1F,0.9059514875800861
17298,Optimize the molecule Cc1noc(C)c1CC(=O)O[C@H]1C[C@H]2CC[C@@H]1C2 to have a higher QED value.,Cc1noc(C)c1CC(=O)O[C@H]1C[C@H]2CC[C@@H]1C2,0.7724682361970358
94238,Please optimize the molecule CN(Cc1ccccc1)c1ccccc1NC(=O)c1cccc[n+]1[O-] to have a lower QED value.,CN(Cc1ccccc1)c1ccccc1NC(=O)c1cccc[n+]1[O-],0.5760370455723884
124372,Modify the molecule COc1ccc([C@@H](NC(=O)c2cnc(C(C)(C)C)nc2)c2ccncc2)cc1 to have a lower QED value.,COc1ccc([C@@H](NC(=O)c2cnc(C(C)(C)C)nc2)c2ccncc2)cc1,0.7346851540497128
133974,Modify the molecule Cc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3ccncc3)c2)cc1 to increase its QED value.,Cc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3ccncc3)c2)cc1,0.6438169958336225
155665,Please modify the molecule COc1ccccc1COC[C@@H](O)CN1CCn2c(nn(C)c2=O)C1 to increase its QED value.,COc1ccccc1COC[C@@H](O)CN1CCn2c(nn(C)c2=O)C1,0.7575831971213881
195772,Modify the molecule CC(C)NC(=O)C[NH+](C)C1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1 to decrease its QED value.,CC(C)NC(=O)C[NH+](C)C1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1,0.6487606886913228
97486,Please optimize the molecule CCC([NH3+])(CC)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F to have a lower QED value.,CCC([NH3+])(CC)C(=O)Nc1cc([N+](=O)[O-])c(F)cc1F,0.635520679995917
236646,Modify the molecule O=C1/C(=C2\CCc3ccccc32)Cc2ccccc21 to increase its QED value.,O=C1/C(=C2\CCc3ccccc32)Cc2ccccc21,0.645651698068287
117173,Optimize the molecule COc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1 to have a lower QED value.,COc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1,0.7161160159038675
52926,Optimize the molecule C[C@H]1OCC[C@H]1C(=O)Nc1ccccc1C#CCCO to have a lower QED value.,C[C@H]1OCC[C@H]1C(=O)Nc1ccccc1C#CCCO,0.8254023028116639
79209,Optimize the molecule O=C(NCc1ccc(F)cc1)NCC1CCN(c2cnccn2)CC1 to have a lower QED value.,O=C(NCc1ccc(F)cc1)NCC1CCN(c2cnccn2)CC1,0.8741504977796504
109516,Please modify the molecule COC(=O)CCCN(C)C(=O)c1ccc(Br)o1 to increase its QED value.,COC(=O)CCCN(C)C(=O)c1ccc(Br)o1,0.781376708528069
164001,Modify the molecule O=C(NCc1nnc2n1CCC2)C1c2ccccc2Oc2ccccc21 to have a lower QED value.,O=C(NCc1nnc2n1CCC2)C1c2ccccc2Oc2ccccc21,0.7917018691019958
29248,Optimize the molecule COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1cc(Cl)cc(Cl)c1 to have a higher QED value.,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1cc(Cl)cc(Cl)c1,0.7100702043943963
25206,Modify the molecule Cc1noc([C@@H]2CCCC[NH+]2Cc2ccccc2)n1 to decrease its QED value.,Cc1noc([C@@H]2CCCC[NH+]2Cc2ccccc2)n1,0.9107737117750763
215942,Please optimize the molecule COc1cccc2cc(C(=O)NC[C@H](O)C3CCCCC3)c(=O)oc12 to have a higher QED value.,COc1cccc2cc(C(=O)NC[C@H](O)C3CCCCC3)c(=O)oc12,0.8128504532050839
177919,Please modify the molecule C[NH+](C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1 to increase its QED value.,C[NH+](C)CC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1,0.8647041310960033
214976,Please optimize the molecule CCN(CC)C(=O)[C@@H](C)Sc1nc(C)c(C)n1CC(C)C to have a higher QED value.,CCN(CC)C(=O)[C@@H](C)Sc1nc(C)c(C)n1CC(C)C,0.7233407665479703
33091,Optimize the molecule Cc1[nH+]c[nH]c1CSCCNC(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2)C1 to have a higher QED value.,Cc1[nH+]c[nH]c1CSCCNC(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2)C1,0.5455990845690377
44189,Modify the molecule CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Cl)c1O to have a lower QED value.,CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Cl)c1O,0.7783699457501785
227613,Modify the molecule O=C(NCc1ccco1)[C@H]1CSc2nccc(=O)n2C1 to have a lower QED value.,O=C(NCc1ccco1)[C@H]1CSc2nccc(=O)n2C1,0.8492876302742959
46650,Optimize the molecule O=C(OCc1nc(C2CC2)cs1)[C@H]1CN(Cc2ccccc2)CCO1 to have a higher QED value.,O=C(OCc1nc(C2CC2)cs1)[C@H]1CN(Cc2ccccc2)CCO1,0.74330513144507
116568,Optimize the molecule Cc1c(C(=O)N2CCC[C@H](CN3CCOCC3)C2)cnn1C(C)C to have a higher QED value.,Cc1c(C(=O)N2CCC[C@H](CN3CCOCC3)C2)cnn1C(C)C,0.8445091521663046
232101,Please modify the molecule Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@@H]2C[C@@H]2c2ccccc2F)c(F)c1 to decrease its QED value.,Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@@H]2C[C@@H]2c2ccccc2F)c(F)c1,0.6284099874209126
95128,Please optimize the molecule Cc1c(C[S@@](C)=O)cccc1NCc1ccccc1-n1cccn1 to have a higher QED value.,Cc1c(C[S@@](C)=O)cccc1NCc1ccccc1-n1cccn1,0.7452174688361651
144688,Modify the molecule CCc1cccc(C(=O)NCc2nccn2Cc2ccccc2)c1O to have a lower QED value.,CCc1cccc(C(=O)NCc2nccn2Cc2ccccc2)c1O,0.72714250791599
222350,Optimize the molecule O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@H]1CCn2cc[nH+]c2C1 to have a higher QED value.,O=C(NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1)[C@H]1CCn2cc[nH+]c2C1,0.7391163729154725
12814,Please optimize the molecule C[C@@H](NC[C@@H](O)c1ccccc1)c1ccncc1 to have a higher QED value.,C[C@@H](NC[C@@H](O)c1ccccc1)c1ccncc1,0.8462675457245584
8495,Optimize the molecule CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O to have a higher QED value.,CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O,0.6066820306697277
54339,Modify the molecule Cc1cc(SCCCSCC#N)nc2ccccc12 to have a higher QED value.,Cc1cc(SCCCSCC#N)nc2ccccc12,0.5869370939228423
189852,Optimize the molecule CS[C@H]1CC[C@@H](NC(=O)CN(CCc2ccccc2)C(C)=O)C1 to have a higher QED value.,CS[C@H]1CC[C@@H](NC(=O)CN(CCc2ccccc2)C(C)=O)C1,0.8332825999693428
227996,Please modify the molecule CCc1nn(C)cc1NC(=O)N[C@H](Cc1ccccc1)c1cccs1 to decrease its QED value.,CCc1nn(C)cc1NC(=O)N[C@H](Cc1ccccc1)c1cccs1,0.6985109755732073
27296,Modify the molecule COc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc(OC)c1 to decrease its QED value.,COc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc(OC)c1,0.5664724651908921
9502,Modify the molecule Cc1cccc(NC(=O)NCc2ccc(F)cc2)c1Cl to have a lower QED value.,Cc1cccc(NC(=O)NCc2ccc(F)cc2)c1Cl,0.8780445456902197
10339,Modify the molecule CC(C)(C)OC(=O)C1CCC(NS(=O)(=O)CC#N)CC1 to have a lower QED value.,CC(C)(C)OC(=O)C1CCC(NS(=O)(=O)CC#N)CC1,0.7902345151355326
218546,Please optimize the molecule CNc1cccc(CO[C@@H]2CCCC[C@H]2C)n1 to have a higher QED value.,CNc1cccc(CO[C@@H]2CCCC[C@H]2C)n1,0.8682213916932555
2984,Modify the molecule CCc1nn(C)cc1NC(=O)NCc1ccccc1OCCO to have a higher QED value.,CCc1nn(C)cc1NC(=O)NCc1ccccc1OCCO,0.7244674454727307
39146,Modify the molecule CCS[C@H]1CC[C@@H](NC(=O)c2ncccc2C(F)(F)F)C1 to increase its QED value.,CCS[C@H]1CC[C@@H](NC(=O)c2ncccc2C(F)(F)F)C1,0.9236239811963144
168878,Please modify the molecule N[C@H](c1ccc(Cl)cc1)c1nc(-c2ccc(I)cc2)n[nH]1 to increase its QED value.,N[C@H](c1ccc(Cl)cc1)c1nc(-c2ccc(I)cc2)n[nH]1,0.6458682330058155
246504,Optimize the molecule O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)N1CCc2cc(F)ccc2C1 to have a lower QED value.,O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)N1CCc2cc(F)ccc2C1,0.7341865670160699
31080,Modify the molecule CCC[NH+]1CCC(NC(=O)N[C@H]2CCC[C@@H](S(C)(=O)=O)C2)CC1 to have a lower QED value.,CCC[NH+]1CCC(NC(=O)N[C@H]2CCC[C@@H](S(C)(=O)=O)C2)CC1,0.6604583240383977
44707,Optimize the molecule O=C(NCCC1=CCCCC1)N1CCN(C(=O)c2ccncc2)CC1 to have a lower QED value.,O=C(NCCC1=CCCCC1)N1CCN(C(=O)c2ccncc2)CC1,0.8548899080436722
132755,Optimize the molecule Cc1ccccc1OC(=O)[C@@H]1CCCN1S(C)(=O)=O to have a lower QED value.,Cc1ccccc1OC(=O)[C@@H]1CCCN1S(C)(=O)=O,0.6198236080237388
189131,Optimize the molecule Cn1c(SCC(=O)N/N=C/c2ccc3c(c2)OCO3)nnc1-c1ccccc1 to have a higher QED value.,Cn1c(SCC(=O)N/N=C/c2ccc3c(c2)OCO3)nnc1-c1ccccc1,0.3916942853895678
191136,Please modify the molecule CCN(CC)C(=O)CSc1nc2ccc(C)cc2cc1C to increase its QED value.,CCN(CC)C(=O)CSc1nc2ccc(C)cc2cc1C,0.7874220604027319
151995,Modify the molecule CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccn4)nc3c2[C@@H]1c1ccco1 to decrease its QED value.,CCOC(=O)C1=C(C)Oc2ncn3nc(-c4ccccn4)nc3c2[C@@H]1c1ccco1,0.47873231897665974
2212,Modify the molecule CCOc1cc(C[NH+]2CCN(C3CC3)C(=O)C2)cc(Cl)c1OC to have a lower QED value.,CCOc1cc(C[NH+]2CCN(C3CC3)C(=O)C2)cc(Cl)c1OC,0.8448691113937394
133316,Optimize the molecule COC[C@H](O)C[NH2+][C@H](c1ccccc1Cl)C(C)C to have a higher QED value.,COC[C@H](O)C[NH2+][C@H](c1ccccc1Cl)C(C)C,0.7921880621669459
210598,Modify the molecule O=C(NCC(F)(F)F)[C@H]1CCCN(C(=O)c2ccon2)C1 to have a lower QED value.,O=C(NCC(F)(F)F)[C@H]1CCCN(C(=O)c2ccon2)C1,0.9103997062350423
38729,Optimize the molecule CN1/C(=C\C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)C(C)(C)c2ccccc21 to have a higher QED value.,CN1/C(=C\C=C2\C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)C(C)(C)c2ccccc21,0.6981911167574051
62536,Modify the molecule O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)[C@H]1CCCN1S(=O)(=O)c1cccs1 to have a lower QED value.,O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)[C@H]1CCCN1S(=O)(=O)c1cccs1,0.5747161785935192
20942,Please modify the molecule CC1=CC[C@]2(CO)CO[C@@H](C(C)(C)CO)[C@H]1C2 to decrease its QED value.,CC1=CC[C@]2(CO)CO[C@@H](C(C)(C)CO)[C@H]1C2,0.7387615474212418
210783,Modify the molecule COc1ccc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c(OC)c1 to have a higher QED value.,COc1ccc(C(=O)N2CCC3(CC2)Nc2ccccc2-n2cccc23)c(OC)c1,0.716857546554
171155,Optimize the molecule CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)s1 to have a higher QED value.,CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)s1,0.8449926573335826
96399,Please optimize the molecule CCS[C@H]1CCCCN(C(=O)N[C@@H]2CCCn3nc(CC)nc32)C1 to have a lower QED value.,CCS[C@H]1CCCCN(C(=O)N[C@@H]2CCCn3nc(CC)nc32)C1,0.905665783009597
242105,Optimize the molecule COc1ccccc1[C@H](NC(=O)NCc1nc(C)c(C)o1)C(C)(C)C to have a lower QED value.,COc1ccccc1[C@H](NC(=O)NCc1nc(C)c(C)o1)C(C)(C)C,0.8618634311681093
246130,Modify the molecule COCc1ccc(CN2CCN(C(=O)CC3CCCCC3)CC2)cc1 to have a lower QED value.,COCc1ccc(CN2CCN(C(=O)CC3CCCCC3)CC2)cc1,0.7923154526073912
1939,Modify the molecule CCc1nc2n(n1)CCC[C@@H]2N[C@H]1CCN(C2CC2)C1=O to have a lower QED value.,CCc1nc2n(n1)CCC[C@@H]2N[C@H]1CCN(C2CC2)C1=O,0.8989796660904997
89927,Modify the molecule O=C(N[C@H]1CC2(CCOCC2)Oc2ccccc21)C1CC[NH2+]CC1 to increase its QED value.,O=C(N[C@H]1CC2(CCOCC2)Oc2ccccc21)C1CC[NH2+]CC1,0.8543943080990872
43587,Please modify the molecule CN(CC1CC[NH+](C)CC1)[C@]1(C[NH3+])CSCC(C)(C)C1 to increase its QED value.,CN(CC1CC[NH+](C)CC1)[C@]1(C[NH3+])CSCC(C)(C)C1,0.7658688149337173
246401,Modify the molecule COc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1 to decrease its QED value.,COc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)cc1,0.6981428714101232
20267,Modify the molecule Cc1ccc(C)c(S(=O)(=O)NCc2nc(-c3cccs3)no2)c1 to decrease its QED value.,Cc1ccc(C)c(S(=O)(=O)NCc2nc(-c3cccs3)no2)c1,0.7653822812888071
128231,Optimize the molecule O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1 to have a higher QED value.,O=C(CCC1=c2ccccc2=[NH+]C1)N1CCN(CCOc2ccccc2)CC1,0.7103779355585516
92934,Modify the molecule CC(C)[C@@H]1C(=O)NCCN1C(=O)c1ccc(Br)cc1O to increase its QED value.,CC(C)[C@@H]1C(=O)NCCN1C(=O)c1ccc(Br)cc1O,0.8611562156148439
163235,Please optimize the molecule N#Cc1ccc(OC2CCC(NC(=O)NC(C3CC3)C3CC3)CC2)nc1 to have a higher QED value.,N#Cc1ccc(OC2CCC(NC(=O)NC(C3CC3)C3CC3)CC2)nc1,0.8215035957322883
195626,Please modify the molecule COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)Nc1ccc(Cl)cc1 to increase its QED value.,COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OC(=O)Nc1ccc(Cl)cc1,0.43840724758729166
42010,Please modify the molecule C/[NH+]=C(/NCCc1c[nH]c2ccc(OC)cc12)N1C[C@@H]2CC=CC[C@H]2C1 to decrease its QED value.,C/[NH+]=C(/NCCc1c[nH]c2ccc(OC)cc12)N1C[C@@H]2CC=CC[C@H]2C1,0.4408479690534288
196253,Please modify the molecule CC(C)[C@@H](O)CCNC(=O)NCc1cccc2ccccc12 to decrease its QED value.,CC(C)[C@@H](O)CCNC(=O)NCc1cccc2ccccc12,0.7676197867190775
66890,Modify the molecule N#Cc1csc(C(=O)OCc2ccnc(Cl)c2)c1 to decrease its QED value.,N#Cc1csc(C(=O)OCc2ccnc(Cl)c2)c1,0.6393890668371459
103164,Optimize the molecule O=C(CCc1ccsc1)N1CCC(OCc2cccnc2)CC1 to have a higher QED value.,O=C(CCc1ccsc1)N1CCC(OCc2cccnc2)CC1,0.8161194770026918
95859,Modify the molecule CCN(CC)c1ccc([C@H]2[NH2+]CCc3[nH]cnc32)c(O)c1 to have a lower QED value.,CCN(CC)c1ccc([C@H]2[NH2+]CCc3[nH]cnc32)c(O)c1,0.7904897007929529
30417,Modify the molecule CCCc1nc(N2CCC([NH+]3CCCCC3)CC2)c2cnn(C)c2n1 to increase its QED value.,CCCc1nc(N2CCC([NH+]3CCCCC3)CC2)c2cnn(C)c2n1,0.910559371290291
186125,Optimize the molecule N#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H]2c2ccncc2)cc1 to have a higher QED value.,N#Cc1ccc(S(=O)(=O)CCN2CCC[C@@H]2c2ccncc2)cc1,0.8354356401565732
153823,Optimize the molecule COc1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1OC to have a lower QED value.,COc1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])cc1OC,0.5641084023724601
128763,Modify the molecule CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)Cc2ccccc2[N+](=O)[O-])CC1 to have a lower QED value.,CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)Cc2ccccc2[N+](=O)[O-])CC1,0.5443627391478136
73665,Modify the molecule NC(=O)CN1CCC=C(C[NH+]2CCC[C@@H](NC(=O)N3CCCC3)C2)C1 to have a lower QED value.,NC(=O)CN1CCC=C(C[NH+]2CCC[C@@H](NC(=O)N3CCCC3)C2)C1,0.5538760786723478
230161,Please optimize the molecule Cc1ccc(OC[C@H]2CC[NH2+]C2)c(C(C)(C)C)c1 to have a higher QED value.,Cc1ccc(OC[C@H]2CC[NH2+]C2)c(C(C)(C)C)c1,0.8720968230716192
66676,Please modify the molecule O=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12 to decrease its QED value.,O=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12,0.6619879879758973
233104,Please modify the molecule O=C(/C=N/OCc1ccccc1)Nc1ccc(F)cc1F to decrease its QED value.,O=C(/C=N/OCc1ccccc1)Nc1ccc(F)cc1F,0.6792182988458583
130093,Modify the molecule CCN[C@@]1(C(=O)OC)CC[C@H](Oc2ccc(CC)cc2)C1 to increase its QED value.,CCN[C@@]1(C(=O)OC)CC[C@H](Oc2ccc(CC)cc2)C1,0.8187029312794127
8125,Modify the molecule O=C(C[C@@H]1CCCO1)NCCCO to increase its QED value.,O=C(C[C@@H]1CCCO1)NCCCO,0.59802248154697
16953,Optimize the molecule [NH3+]Cc1ccc(C(F)(F)F)nc1N1CCO[C@@H]2CCC[C@@H]21 to have a lower QED value.,[NH3+]Cc1ccc(C(F)(F)F)nc1N1CCO[C@@H]2CCC[C@@H]21,0.9026321473130219
188139,Optimize the molecule CN(C)c1[nH+]c(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)o1 to have a higher QED value.,CN(C)c1[nH+]c(N2CCN(c3ccccc3)CC2)c(C#N)c(=O)o1,0.8268982069693107
204728,Modify the molecule Cc1ccc(Nc2cccc(C(=O)O[C@H](C)[C@@H]3CCOC3)c2)nn1 to have a lower QED value.,Cc1ccc(Nc2cccc(C(=O)O[C@H](C)[C@@H]3CCOC3)c2)nn1,0.8507450831012379
236546,Please modify the molecule COc1cc(OC)c(C(=S)NCc2ccccc2)cc1OC to decrease its QED value.,COc1cc(OC)c(C(=S)NCc2ccccc2)cc1OC,0.828693107913417
6617,Please optimize the molecule Cc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)o1 to have a higher QED value.,Cc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)o1,0.3708278555738538
181112,Modify the molecule C[NH+](C)CCN(Cc1cccnc1)C(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1 to decrease its QED value.,C[NH+](C)CCN(Cc1cccnc1)C(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1,0.586550740526394
178216,Please modify the molecule C[C@@H](CNC(=O)Cc1cnn(-c2ccccc2)c1)c1ccccc1 to decrease its QED value.,C[C@@H](CNC(=O)Cc1cnn(-c2ccccc2)c1)c1ccccc1,0.7573208573676461
196060,Modify the molecule CC[NH2+][C@@H]1CCC[C@@H]1c1cscc1Br to decrease its QED value.,CC[NH2+][C@@H]1CCC[C@@H]1c1cscc1Br,0.8732074979488537
178559,Please optimize the molecule CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(C(C)C)c3ccccc32)cc1 to have a lower QED value.,CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(C(C)C)c3ccccc32)cc1,0.8093692358657522
233680,Please optimize the molecule CCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)cc1 to have a higher QED value.,CCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)cc1,0.8156900658447577
59450,Please modify the molecule NS(=O)(=O)Nc1cccc(NC(=O)N[C@@H]2CCOC2)c1 to decrease its QED value.,NS(=O)(=O)Nc1cccc(NC(=O)N[C@@H]2CCOC2)c1,0.6345454655972124
108402,Modify the molecule COc1ccccc1S(=O)(=O)NC[C@H]1C[NH+]2CCN1CC2 to decrease its QED value.,COc1ccccc1S(=O)(=O)NC[C@H]1C[NH+]2CCN1CC2,0.6987576839455936
216390,Please modify the molecule N#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCCC2 to increase its QED value.,N#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCCC2,0.6209007439784417
77891,Optimize the molecule COc1ccc(F)cc1C(=O)OCC(=O)NC1CCCCC1 to have a lower QED value.,COc1ccc(F)cc1C(=O)OCC(=O)NC1CCCCC1,0.8485568530148808
249193,Modify the molecule COC(=O)C[C@@H](NC(=O)c1ccco1)c1cccs1 to decrease its QED value.,COC(=O)C[C@@H](NC(=O)c1ccco1)c1cccs1,0.8531201083400001
104856,Please optimize the molecule COc1cc(F)c([C@H](C)[NH2+]Cc2ccc(-n3ccnc3)nc2)cc1OC to have a lower QED value.,COc1cc(F)c([C@H](C)[NH2+]Cc2ccc(-n3ccnc3)nc2)cc1OC,0.7043335191018489
16638,Modify the molecule CCC(=O)c1ccc(F)c(F)c1 to have a lower QED value.,CCC(=O)c1ccc(F)c(F)c1,0.6231631802839914
133345,Modify the molecule CN1CCCc2cc(/C=C/C(=O)OCC(=O)N3CCCC3=O)ccc21 to have a lower QED value.,CN1CCCc2cc(/C=C/C(=O)OCC(=O)N3CCCC3=O)ccc21,0.6162447372733549
204149,Modify the molecule C[C@H]1C[C@@H](C)CN(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)C1 to increase its QED value.,C[C@H]1C[C@@H](C)CN(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)C1,0.8266334753167408
132914,Modify the molecule COc1ccc(NC(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1 to decrease its QED value.,COc1ccc(NC(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1,0.8779857769148416
2680,Optimize the molecule OC[C@H]1C[NH+](Cc2ccccc2)CCC12OCCO2 to have a higher QED value.,OC[C@H]1C[NH+](Cc2ccccc2)CCC12OCCO2,0.7962678617332676
33074,Modify the molecule Cc1cc(C)c(NC(=O)C(=O)NC[C@H]2CCC[C@@H]2O)c(C)c1 to have a higher QED value.,Cc1cc(C)c(NC(=O)C(=O)NC[C@H]2CCC[C@@H]2O)c(C)c1,0.7454760614874125
43385,Optimize the molecule C[C@H]1[NH2+]CC[C@@H]1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1 to have a lower QED value.,C[C@H]1[NH2+]CC[C@@H]1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1,0.6181963543596547
49966,Please modify the molecule CO[C@H](C)c1nc(C[S@](=O)CCc2scnc2C)cs1 to increase its QED value.,CO[C@H](C)c1nc(C[S@](=O)CCc2scnc2C)cs1,0.7825833942518926
135793,Modify the molecule O=C(NCC1CCN(c2ncnc3ccccc23)CC1)c1cccc(Cl)c1 to increase its QED value.,O=C(NCC1CCN(c2ncnc3ccccc23)CC1)c1cccc(Cl)c1,0.7446241945022244
8332,Modify the molecule COC(=O)CN(C(=O)[C@@H]1CC[C@@H](C[NH3+])O1)C(C)C to have a higher QED value.,COC(=O)CN(C(=O)[C@@H]1CC[C@@H](C[NH3+])O1)C(C)C,0.6542486687641467
227712,Modify the molecule Cc1ccc(OCc2cccc(C(=O)Nc3cccnc3C)c2)cn1 to have a lower QED value.,Cc1ccc(OCc2cccc(C(=O)Nc3cccnc3C)c2)cn1,0.7683347463250348
109327,Please modify the molecule CO[C@]1(C)C[C@@H](NC(=O)Nc2c(F)cc(F)cc2F)C1(C)C to decrease its QED value.,CO[C@]1(C)C[C@@H](NC(=O)Nc2c(F)cc(F)cc2F)C1(C)C,0.8974256707570794
244492,Modify the molecule CC1(C)[C@@H]([NH2+]C2CCC(O)CC2)[C@H]2CCO[C@@H]21 to decrease its QED value.,CC1(C)[C@@H]([NH2+]C2CCC(O)CC2)[C@H]2CCO[C@@H]21,0.7449284883821301
188462,Modify the molecule CCOC(=O)C1CCC([NH+]2CCCC[C@H]2c2ncon2)CC1 to have a higher QED value.,CCOC(=O)C1CCC([NH+]2CCCC[C@H]2c2ncon2)CC1,0.8491816826334843
4606,Please modify the molecule O=C(CS)Nc1ccccn1 to increase its QED value.,O=C(CS)Nc1ccccn1,0.6454919130317066
162180,Please optimize the molecule CCN(CC)C(=O)c1ccc(NC(=O)N(C)CC[C@@H](C)O)cc1Cl to have a higher QED value.,CCN(CC)C(=O)c1ccc(NC(=O)N(C)CC[C@@H](C)O)cc1Cl,0.7890781508560725
201219,Please optimize the molecule Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(N2CCCC2)cc1 to have a higher QED value.,Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ccc(N2CCCC2)cc1,0.8319001154948463
95549,Modify the molecule CNC(=S)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O to have a lower QED value.,CNC(=S)N(CCc1ccccc1)[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O,0.3946553810099411
94884,Please modify the molecule Cc1cnccc1CCN[C@H](C)c1ccc(C)c([N+](=O)[O-])c1 to decrease its QED value.,Cc1cnccc1CCN[C@H](C)c1ccc(C)c([N+](=O)[O-])c1,0.6545091423760693
218086,Modify the molecule Cc1cccn2cc(C[S@](=O)[C@H](C)C(=O)NCc3ccccc3)nc12 to increase its QED value.,Cc1cccn2cc(C[S@](=O)[C@H](C)C(=O)NCc3ccccc3)nc12,0.7391695575550326
30987,Please modify the molecule C[NH2+]C[C@@H](Cc1cnc(C)s1)c1ccc(F)cc1 to decrease its QED value.,C[NH2+]C[C@@H](Cc1cnc(C)s1)c1ccc(F)cc1,0.881312100186452
67274,Please optimize the molecule Cc1ccc(C)c(-c2csc(NC(=O)c3ccnn3C)c2C#N)c1 to have a higher QED value.,Cc1ccc(C)c(-c2csc(NC(=O)c3ccnn3C)c2C#N)c1,0.7885683750736965
110286,Modify the molecule CCc1ccc([C@@H]2OCC[C@H]2CO)o1 to decrease its QED value.,CCc1ccc([C@@H]2OCC[C@H]2CO)o1,0.8025978854791936
195718,Please modify the molecule CC(=O)[C@H](C)SCc1nc2ccccc2c(=O)[nH]1 to increase its QED value.,CC(=O)[C@H](C)SCc1nc2ccccc2c(=O)[nH]1,0.9165249298400429
64500,Please optimize the molecule C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 to have a lower QED value.,C[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,0.7664401149902378
116296,Modify the molecule C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc1nc2c(s1)C(=O)CCC2 to decrease its QED value.,C[C@H](NC(=O)CC1CCCCC1)C(=O)Nc1nc2c(s1)C(=O)CCC2,0.8413565413713009
102936,Please optimize the molecule CN(CCc1ccccn1)C(=O)c1ccc2ccccc2c1 to have a lower QED value.,CN(CCc1ccccn1)C(=O)c1ccc2ccccc2c1,0.7359498828395116