| smiles,value,split |
| C#CCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1,7.8860564,train |
| C#CC[NH2+]C[C@@H](O)C(Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C,7.1366773,train |
| C#CC[NH2+]C[C@@H](O)C(Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)O2,6.4436975,train |
| C#CC[NH2+]C[C@@H](O)C(Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C,7.9586072,train |
| C#Cc1cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F,8.431798,train |
| C#Cc1cc(F)cc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1,8.7212467,train |
| C#Cc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1,7.4948502,train |
| C#Cc1ccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1,7.3279023,train |
| C#Cc1ccc(F)c(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1,8.5376024,train |
| C#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1,8.4685211,train |
| C#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1F,7.9586072,train |
| C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,6.5850267,train |
| C#Cc1csc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,5.3649187,train |
| C#Cc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],6.1191864,train |
| C/C=C(\C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,6.4202166,train |
| C/C=C\C=C\C[C@H]1CC[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N(CCC)CCC)c2)C1,7.8538718,train |
| C=C(C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,7.0,train |
| C=C(c1cccc(C2([NH2+]C[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1)C(F)(F)F,5.8860564,train |
| C=C1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,7.318759,train |
| C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,6.2291479,train |
| C=CCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1,8.0,train |
| C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1,6.821023,train |
| C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,7.5686364,train |
| C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,6.9546771,train |
| C=CCOCC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC,5.6925039,train |
| CC#CCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1,8.2218485,train |
| CC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F,7.3872161,train |
| CC#Cc1cccc(CC(NC(=O)COC)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1,7.8239088,train |
| CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.6989698,train |
| CC#Cc1ccnc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1,6.8860569,train |
| CC#Cc1cncc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1,7.2146702,train |
| CC#Cc1cncc(-c2cc(Cl)c(C3(C)CC(=O)N(C)C(=[NH2+])N3)s2)c1,8.7695513,train |
| CC#Cc1cncc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,8.0,train |
| CC#Cc1cncc(-c2cccc(C3(C4CC4)NC(=[NH2+])N(C)C3=O)c2)c1,8.2676058,train |
| CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cc(F)cc43)c2)c1,8.5867004,train |
| CC#Cc1cncc(-c2cccc(C3(c4cc(C)c(OC)c(C)c4)N=C(C)C(N)=N3)c2)c1,7.5850267,train |
| CC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1,8.1877556,train |
| CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)[NH+]=C(N)c4c(F)cccc43)c2)c1,8.6126099,train |
| CC#Cc1cncc(-c2cccc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)c2)c1,7.1023731,train |
| CC#Cc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],6.2924299,train |
| CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(F)c2)[C@@H]1C,4.5783958,train |
| CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@@H]1C,4.5331326,train |
| CC(=O)C1=C(C)N(CC(=O)OC(C)C)C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(F)c2)[C@@H]1C,4.5331326,train |
| CC(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1,5.8860564,train |
| CC(=O)N1CCC(OC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)CC1,4.0772743,test |
| CC(=O)NC(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1,5.3767509,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(Br)cc(C(C)(C)C)c2)CCCCC1,6.7594509,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)ccn2)CC1,6.19382,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)cs2)CCCCC1,6.9829664,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)ncn2)CCCCC1,5.6143937,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)(C)C)no2)CCCCC1,5.3509574,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)=O)cc(C(C)(C)C)c2)CCCCC1,6.7958798,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)C)cs2)CCCCC1,6.4534574,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1,6.7447276,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)c[n+]([O-])c2)CC1,6.1426673,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CCCCC1,6.8827286,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)no2)CCCCC1,6.8569851,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(F)cc(C(C)(C)C)c2)CCCCC1,7.3372421,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(I)cc(C(C)(C)C)c2)CCCCC1,6.6516953,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(N)cc(C(C)(C)C)c2)CCCCC1,6.4975729,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(NS(C)(=O)=O)cc(C(C)(C)C)c2)CCCCC1,7.031517,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(O)cc(C(C)(C)C)c2)CCCCC1,6.7695513,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(Br)c(C(C)(C)C)c2)CCCCC1,5.1611509,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(C(C)C)s2)CCCCC1,5.3968558,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccc(CC(C)(C)C)s2)CC1,5.7904849,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccco3)c2)CCCCC1,5.9586072,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3cccs3)c2)CCCCC1,6.4317985,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccoc3)c2)CCCCC1,6.9208188,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccsc3)c2)CCCCC1,7.3565474,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3cscn3)c2)CCCCC1,6.9586072,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCOC1,6.5686364,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCOC1,5.6197886,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3ccnc3)c2)CCCCC1,5.7958798,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3nccn3)c2)CCCCC1,5.1135092,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C#N)c2)CCCCC1,5.2076082,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C#N)c2)CCCCC1,6.779892,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CC1,6.8538718,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(=NO)CC1,8.0555172,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(=O)CC1,6.9208188,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(=O)NC1,7.3279023,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C#N)CC1,6.4202166,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C(F)(F)F)CC1,7.4814858,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(C)CC1,7.309804,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(CCO)CC1,5.0,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(CO)CC1,7.4202166,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(N(O)C(C)=O)CC1,6.6197886,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NC=O)CC1,6.6777806,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NO)CC1,7.7212462,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NS(C)(=O)=O)CC1,6.3979402,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(Nc2ccccn2)CC1,7.1366773,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(Nc2cccnc2)CC1,6.3010302,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(Nc2nccs2)CC1,7.070581,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(O)CC1,7.6197886,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(S(C)(=O)=O)CC1,6.6777806,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCC1,6.6575775,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(=O)OCc2ccccc2)C1,6.0655017,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(C)=O)C1,5.8860564,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(C(N)=O)C1,6.4814858,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCN(O)C1,6.3979402,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC[NH2+]C1,5.0,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCN(C(N)=O)CC1,6.4202166,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1,7.7447276,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCOCC1,7.2146702,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CC[NH2+]CC1,5.3279023,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCc2nc(C)ncc2C1,7.031517,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCc2nc(N)ncc2C1,7.8538718,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)CO)c2)CCCCC1,6.5850267,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)C)c2)CCCCC1,7.3279023,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3(C)CCCO3)c2)CC1,6.2365718,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCC3)c2)CCCCC1,6.0268722,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCC3=O)c2)CCCCC1,6.09691,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCCC3)c2)CCCCC1,5.0,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCCO3)c2)CC1,5.7695513,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCO3)c2)CC1,6.2365718,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCO3)c2)CCCCC1,6.7447276,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOC3)c2)CCCCC1,7.0555172,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCOCOC3)c2)CCCCC1,6.251812,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3COCCO3)c2)CC1,5.3979402,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)(C)C)c2)CC1,6.4672456,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)(C)C)c2)CCCCC1,5.6777806,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(CC(C)C)c2)CCCCC1,6.0915151,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(I)c2)CCCCC1,6.3372421,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N(C)C)c2)CCCCC1,6.3872161,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3C(=O)C4CCC3C4)c2)CCCCC1,6.4685211,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CC4CC3CO4)c2)CC1,5.6197886,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CC4CCC3C4)c2)CC1,5.7212462,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCC3=O)c2)CCCCC1,6.0861859,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCCC3=O)c2)CCCCC1,6.6020598,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCNC3=O)c2)CCCCC1,6.0,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCOCC3)c2)CCCCC1,6.154902,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCCOCC3=O)c2)CCCCC1,6.124939,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCNC3=O)c2)CCCCC1,5.8538718,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCOC3=O)c2)CCCCC1,5.8860564,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(N3CCOCC3=O)c2)CCCCC1,5.8860564,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(S(C)(=O)=O)c2)CCCCC1,6.1426673,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccccc2)CCCCC1,5.0,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccs2)CCCCC1,4.5228786,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(C(C)(C)C)n2)CCCCC1,5.7351823,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(CC(C)(C)C)n2)CC1,6.0604806,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(CC(C)(C)C)n2)CCCCC1,6.6777806,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cn(C34CC5CC(CC(C5)C3)C4)nn2)CCCCC1,6.406714,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cn(CC(C)(C)C)nn2)CC1,6.3467875,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cncc(CC(C)(C)C)c2)CC1,6.1079054,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cnn(CC(C)(C)C)c2)CC1,6.4609237,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2csc(C(C)C)c2)CCCCC1,6.4948502,test |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2csc(CC(C)(C)C)n2)CC1,5.5157003,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(C(C)(C)C)co2)CC1,4.3677454,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(C(C)(C)C)co2)CCCCC1,3.8607507,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(CC(C)(C)C)cs2)CC1,5.0287242,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ncc(C(C)(C)C)o2)CC1,5.309804,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ncc(C(C)(C)C)o2)CCCCC1,5.801343,train |
| CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.1611509,train |
| CC(=O)NC(Cc1ccc(C(F)(F)F)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.3565474,train |
| CC(=O)NC(Cc1ccc(C)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,9.004365,train |
| CC(=O)NC(Cc1ccc(Cl)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.0809221,train |
| CC(=O)NC(Cc1ccc(F)c(C#N)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.6197891,train |
| CC(=O)NC(Cc1ccc(F)c(C(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.9586072,train |
| CC(=O)NC(Cc1ccc(F)c(C)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.3979397,train |
| CC(=O)NC(Cc1ccc(F)c(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.6989698,train |
| CC(=O)NC(Cc1ccc(F)c(OC(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.6777811,train |
| CC(=O)NC(Cc1ccc(F)cc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.1870871,train |
| CC(=O)NC(Cc1ccc(OC(F)(F)F)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.8538718,train |
| CC(=O)NC(Cc1ccc(OC(F)F)c(OC(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.4534574,train |
| CC(=O)NC(Cc1ccc2c(c1)OCCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.642065,train |
| CC(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.0969105,train |
| CC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.431798,train |
| CC(=O)NC(Cc1cccc(C(F)(F)F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.6197891,train |
| CC(=O)NC(Cc1cccc(F)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,9.0,train |
| CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.2365723,train |
| CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)C)cc21,8.3010302,train |
| CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(Cl)cc21,6.0190883,train |
| CC(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncccc21,5.2773662,train |
| CC(=O)NC(Cc1ccccc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.4436979,train |
| CC(=O)NC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,6.4559321,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C(C)(C)c1cccc(C(C)(C)C)c1,6.6989698,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1,6.3279023,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CC1,6.0087738,test |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCCCC1,7.2291479,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCOCC1,6.9586072,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C(F)F)c2)CC1,6.6382723,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC1,6.2146702,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCCC1,7.3279023,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)CF)c2)CC1,6.5376019,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(CF)CF)c2)CC1,6.4089355,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@H]3CCOC3)c2)CC1,6.1191864,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@H]3CCOC3)c2)CCOCC1,6.5376019,test |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(C(C)(C)C)c1,5.8860564,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CCc2n[nH]cc2C1,7.9208188,train |
| CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@]1(c2cccc(C(C)(C)C(F)F)c2)C[C@H]1C,5.7695513,train |
| CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.3010302,train |
| CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Cc2nn(CC(C)(C)C)cc21,7.3565474,test |
| CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Oc2sc(CC(C)(C)C)cc21,8.0705814,train |
| CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3C[NH2+]2)C1=O,8.0969095,train |
| CC(=O)Nc1c(Cl)cc(C/N=C(\N)NC(=O)Cn2ccc3ccccc32)cc1Cl,5.9956784,test |
| CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl,7.3565474,test |
| CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3cc(Br)ccc32)cc1Cl,6.9746943,train |
| CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3cc(C#N)ccc32)cc1Cl,7.2441254,train |
| CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(Br)cc32)cc1Cl,7.1023731,train |
| CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(C#N)cc32)cc1Cl,7.3565474,train |
| CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccc(CN(C)S(C)(=O)=O)cc32)cc1Cl,6.0757208,train |
| CC(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl,5.9956784,train |
| CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1,5.5528421,test |
| CC(=O)Nc1ccc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)cc1,5.19382,train |
| CC(=O)Nc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,4.154902,train |
| CC(=O)Nc1cccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)c1,4.779892,train |
| CC(=O)OCCCN1C(C)=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OCc2ccccc2)=C1C,4.5702477,train |
| CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(N)=[NH2+])cc2)cc1,6.154902,test |
| CC(=O)c1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1,7.8239088,train |
| CC(C)(C)C#Cc1ccccc1-c1ccc2nc(N)ccc2c1,5.2146702,train |
| CC(C)(C)Cc1cc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)no1,8.1549015,train |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)C1CCCO1)CC1(CCC1)O2,7.6903696,test |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1ccc(F)nc1)CC1(CCC1)O2,7.3151546,train |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1ccccc1F)CC1(CCC1)O2,7.1157713,train |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1)CC1(CCC1)O2,7.5833597,train |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccc3c(c1)OCO3)NC(=O)c1cccnc1F)CC1(CCC1)O2,7.4788618,train |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1cccc(-c3nccs3)c1)NC(=O)C1CCCO1)CC1(CCC1)O2,8.2006598,train |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C(Cc1cccc(-c3nccs3)c1)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2,8.036212,train |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2,8.0132284,train |
| CC(C)(C)Cc1cnc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2,8.5686359,train |
| CC(C)(C)Cn1cc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)cn1,7.4436975,test |
| CC(C)(C)OC1CC1C[NH2+]C1CS(=O)(=O)CC(Cc2cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c2)C1O,5.0,test |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4cc[nH]n4)c3)C2O)c1,7.5528421,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4ccco4)c3)C2O)c1,7.1023731,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4ccoc4)c3)C2O)c1,6.8239088,test |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(Br)c3)C2O)c1,7.2596374,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(C4CC4)c3)C2O)c1,7.0268722,test |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(CCC(F)(F)F)c3)C2O)c1,6.8860564,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1,8.6989698,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC4CCC4)c3)C2O)c1,7.9586072,test |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC4COC4)c3)C2O)c1,7.6020598,test |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCC(F)(F)F)c3)C2O)c1,8.2218485,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCC(F)F)c3)C2O)c1,8.2218485,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCCC(F)(F)F)c3)C2O)c1,7.124939,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OCCF)c3)C2O)c1,7.3665314,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c4c(c3)C3(CCC3)CN4)C2O)c1,6.251812,test |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(O)c(N)c(F)c3)C2O)c1,6.9208188,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(Br)c3)C2O)c1,6.8538718,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(F)c3)C2O)c1,6.4559321,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(OC(F)(F)F)c3)C2O)c1,6.8860564,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(OCC(F)(F)F)c3)C2O)c1,7.4436975,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1,7.2596374,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]cc(CC(F)(F)F)c4c3)C2O)c1,6.9208188,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]ccc4c3)C2O)c1,5.5606675,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]ncc4c3)C2O)c1,5.8386321,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cccc(Br)c3)C2O)c1,6.2146702,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccccc3)C2O)c1,5.7904849,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)CC(Cc3cc(F)c(N)c(OC(CO)C(F)(F)F)c3)C2O)c1,8.1549015,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)CC(Cc3cc(F)c(N)c(OCC(F)(F)F)c3)C2O)c1,8.0969095,train |
| CC(C)(C)c1cccc(C[NH2+]C2CS(=O)CC(Cc3cc(O)c(N)c(F)c3)C2O)c1,6.2757239,train |
| CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(C[C@H](O)C(F)(F)F)c3)[C@@H]2O)c1,7.309804,train |
| CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c4c(c3)C3(CCC(F)(F)CC3)CN4)[C@@H]2O)c1,6.8538718,test |
| CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]cc(CC(F)F)c4c3)[C@@H]2O)c1,7.2596374,train |
| CC(C)(C)c1cccc(C[NH2+][C@H]2CS(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1,8.6989698,train |
| CC(C)(C)c1cccc([C@@]2(c3ccccc3)[NH+]=C(N)N3CCCN=C32)c1,4.5199928,train |
| CC(C)(C)c1ccnc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1,7.167491,train |
| CC(C)(CO)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1,8.6989698,train |
| CC(C)(O)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)C2O)c1,8.6989698,train |
| CC(C)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.6989698,train |
| CC(C)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,6.8416376,train |
| CC(C)C(=O)Nc1c(Cl)cc(CNC(=[NH2+])NC(=O)Cn2ccc3ccccc32)cc1Cl,5.7644715,train |
| CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N,4.0,train |
| CC(C)C1=NC(c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N,4.7447276,train |
| CC(C)CC(CC(=O)NC(C)C)n1c(N)nc2cc(Cl)ccc21,3.6090648,train |
| CC(C)CC(CC(=O)NCc1cccc(F)c1)n1c(N)nc2cc(Cl)ccc21,4.2676063,train |
| CC(C)CC(CC(=O)NCc1ccccn1)n1c(N)nc2cc(Cl)ccc21,3.6289322,train |
| CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CCC(=O)[O-])NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],10.522879,train |
| CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])C(C)C)C(O)CC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-],9.0,train |
| CC(C)CC(NC(=O)C([NH3+])CCC(=O)[O-])C(=O)NC(CC(=O)[O-])C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C(C)C,9.5228786,train |
| CC(C)CC(NC(=O)C1CC(=O)NCCCCCCOC(=O)NC(C(C)C)C(=O)N1)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,7.6003261,train |
| CC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C,8.9586077,train |
| CC(C)CCCC(C)[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1,7.4948502,test |
| CC(C)CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,7.7958798,train |
| CC(C)CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,7.5228786,train |
| CC(C)CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C,5.4317985,train |
| CC(C)CNC(=O)C([NH2+]CC(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(C)O,7.6020598,train |
| CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1,5.421361,train |
| CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Cl)cc1Cl,5.3726339,train |
| CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1,5.5783958,train |
| CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1,4.7090755,train |
| CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C,5.6363878,train |
| CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1,4.8032713,train |
| CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2,5.0931263,test |
| CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12,5.3306832,test |
| CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1,5.1592669,train |
| CC(C)CNC(=O)[C@H](C)[NH2+]C[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1,8.0969095,train |
| CC(C)COc1ccc2c(c1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O,6.3655229,train |
| CC(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2,8.0969095,train |
| CC(C)COc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1,4.9507818,train |
| CC(C)C[C@@]1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O,5.154902,train |
| CC(C)C[C@@]1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O,3.3010299,train |
| CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1CCCCC1)C(=O)[O-],7.1366773,train |
| CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1,6.7212462,train |
| CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-],7.4089355,train |
| CC(C)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,7.6989698,train |
| CC(C)Cn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,7.5228786,train |
| CC(C)NC(=O)CCCn1c(N)nc2cc(Cl)ccc21,3.7144427,train |
| CC(C)NC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,5.7495799,train |
| CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)N[C@H](C)c2ccccc2)=C1,4.4841261,train |
| CC(C)OC(=O)CN1C=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OC(C)(C)C)=C1,4.4962091,train |
| CC(C)Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N,7.3665314,train |
| CC(C)Oc1cc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O,7.0,train |
| CC(C)Oc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,4.2676063,train |
| CC(C)Oc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,5.5430269,train |
| CC(C)Oc1cccc(C[N@H+]2CC[C@@]3(C[C@@H]2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1,5.6197886,train |
| CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(C(C)C)S(=O)(=O)N3c2cccc(F)c2)c1,5.6382723,train |
| CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2cccnc2)S(=O)(=O)N3c2cccc(F)c2)c1,5.5086384,train |
| CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ccncc2)S(=O)(=O)N3c2cccc(F)c2)c1,5.3979402,test |
| CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ncccn2)S(=O)(=O)N3c2cccc(F)c2)c1,5.8239088,test |
| CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2ncco2)S(=O)(=O)N3c2cccc(F)c2)c1,5.7695513,test |
| CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(c2nccs2)S(=O)(=O)N3c2cccc(F)c2)c1,5.6575775,test |
| CC(C)Oc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1,5.8860564,train |
| CC(C)Oc1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1,5.8538718,train |
| CC(C)SC(NC(=O)C(CC(O)C1COCc2cccc(c2)C(C)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1,7.3010302,test |
| CC(C)SC(NC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C)C(=O)NCc1ccccc1,6.6197886,test |
| CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1,7.4317985,test |
| CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1,8.1804562,train |
| CC(C)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,8.3010302,train |
| CC(C)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1,7.154902,train |
| CC(C)c1cccc(C2([NH2+]CC(O)C3Cc4cccc(c4)OCCCCOc4cc(cc(N5CCCC5=O)c4)C(=O)N3)CC2)c1,9.0,train |
| CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1,6.5228786,train |
| CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(CCO)c3)C2O)c1,6.004365,train |
| CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(CO)c3)C2O)c1,5.9208188,train |
| CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)cc3)C2O)c1,5.7447276,train |
| CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cccc(Br)c3)C2O)c1,6.1191864,train |
| CC(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccccc3)C2O)c1,5.9586072,train |
| CC(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2CCCC(C(C)(C)N3CCCC3=O)C2)c1,7.6020598,test |
| CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/CCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,6.7447276,test |
| CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/CCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,7.8538718,train |
| CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C/C[C@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,8.4948502,train |
| CC(C)c1cccc(C[NH2+]CC(O)C2COC/C=C\CCN(C)C(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,8.124939,train |
| CC(C)c1cccc(C[NH2+]CC(O)C2COCCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,7.7447276,test |
| CC(C)c1cccc(C[NH2+]CC(O)C2COCCCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,7.7958798,train |
| CC(C)c1cccc(C[NH2+]CC(O)C2Cc3cccc(c3)OCCCCNc3cc(cc(N4C=COC4)c3)C(=O)N2)c1,7.7212462,test |
| CC(C)c1cccc(C[NH2+]CC(O)C2Cc3cccc(c3)OCCCCNc3cccc(c3)C(=O)N2)c1,6.5346169,train |
| CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2COC/C=C/C[C@@H](c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1,6.3979402,train |
| CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1,7.5686364,test |
| CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1,8.6020603,test |
| CC(C)c1ccnc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(O)c(Br)c3)C2O)c1,5.3665314,train |
| CC(C)n1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,7.3979402,train |
| CC(C)n1cc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,7.09691,train |
| CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccc(F)cc1)C(C)C,5.4436975,train |
| CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1,5.0,test |
| CC(CC(O)C(COCc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,8.4436979,train |
| CC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,8.5086384,train |
| CC(Cc1cc2cc(-c3ncccc3C#N)ccc2nc1N)C(=O)NCCC(C)(C)C,6.4089355,train |
| CC(Cc1cc2cc(-c3ncccc3Cl)ccc2nc1N)C(=O)NCCC(C)(C)C,7.9586072,train |
| CC(F)(F)c1cccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1,5.8632793,train |
| CC(F)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.5391021,train |
| CC(NC(=O)c1cc(-c2ccc(C(C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,7.6989698,test |
| CC(NC(=O)c1cc(-c2n[nH]c(C(C)([NH3+])Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,6.0851283,test |
| CC(NC(=O)c1cc(-c2nc(C(C)([NH3+])Cc3ccccc3)no2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,5.7375488,test |
| CC(NC(=O)c1cc(-c2ncc(C(C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,8.1549015,test |
| CC(NC(=O)c1cc(-c2nnc(C(C)([NH3+])Cc3ccccc3)s2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.5243287,train |
| CC(NC(=O)c1cc(-c2noc(C(C)([NH3+])Cc3ccccc3)n2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,5.6861329,test |
| CC(NC(=O)c1cc(C(=O)NC(COc2cc(F)cc(F)c2)C(O)C[C@H](C)C(=O)NC(C(=O)NCc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,8.0,train |
| CC(NC(=O)c1cc(C(=O)NCC(O)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.6038008,train |
| CC(NC(=O)c1cc(C(=O)NCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.9665761,train |
| CC(NC(=O)c1cc(C(=O)OCC(O)(C[NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.6536469,train |
| CC(NC(=O)c1cc(CCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.6497521,train |
| CC(NC(=O)c1cc(CNC(=O)C(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,5.2426038,train |
| CC(NC(=O)c1cc(CNC(=O)C([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.7423215,train |
| CC(NC(=O)c1cc(COC(=O)C([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,6.5086384,train |
| CC(NC(=O)c1cc(COCC(C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,6.4634414,train |
| CC(NC(=O)c1cc(COCC([NH3+])(CF)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,6.0013046,train |
| CC(NC(=O)c1cc(COCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,5.8632793,train |
| CC(NC(=O)c1cc(COCC([NH3+])(Cc2ccccc2)C(F)F)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,6.0338583,train |
| CC(NC(=O)c1cc(COCC([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.9956784,train |
| CC(NC(=O)c1cc(C[NH2+]CC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.9956784,test |
| CC(NC(=O)c1cc(N(C)S(C)(=O)=O)cc(-n2cc(C(C)([NH3+])Cc3ccccc3)nn2)c1)c1ccc(F)cc1,4.7878122,test |
| CC(NC(=O)c1cc(N(C)S(C)(=O)=O)cc(S(=O)(=O)CCC([NH3+])(CO)Cc2ccccc2)c1)c1ccc(F)cc1,4.0,train |
| CC(NC(=O)c1cc(NCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.0,test |
| CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.1518106,train |
| CC(NC(=O)c1cc(SCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,4.0,test |
| CC(O)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.4948502,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1,4.3565474,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(C2CCCCC2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,6.5228786,test |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,6.7447276,test |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,7.9586072,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,6.7212462,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,7.6989698,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,8.0,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2cccc(C#N)c2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,8.0969105,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2C#N)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,6.5086384,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCC1,5.2757239,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1,5.2596374,test |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1,5.1023731,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(Nc2ccccc2)c1)C(=O)NC1CCCCC1,5.2006593,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(OS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1,4.8860564,test |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1,4.3010302,train |
| CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2)c1)C(=O)NC1CCCCC1,4.3872161,test |
| CC([NH3+])Cc1ccc(O)cc1,3.09691,train |
| CC1(C)CC2(N=C(N)N(CC(F)(F)F)C2=O)c2cc(-c3cccc(Cl)c3)ccc2O1,6.2189631,train |
| CC1(C)CN2C(=N1)[C@@](c1ccc(OC(F)(F)F)cc1)(c1cccc(-c3cccnc3F)c1)[NH+]=C2N,6.7212462,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)C(=O)[O-])=N1,5.5466819,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2n[nH]c(=O)[nH]2)=N1,5.4723701,test |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc3ccccc3c(=O)[nH]2)=N1,5.1408615,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)=N1,6.7695513,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(C#N)c(=O)[nH]2)=N1,6.3279023,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(Cl)c(=O)[nH]2)=N1,6.251812,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(I)c(=O)[nH]2)=N1,6.2291479,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc3ccoc3n2)=N1,4.1325326,test |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nccc(=O)[nH]2)=N1,5.5670309,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncccn2)=N1,3.8629625,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nnco2)=N1,3.7330632,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2noc(=O)[nH]2)=N1,6.124939,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccsc2)C(=O)[O-])=N1,5.5376019,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccsc2Br)C(=O)[O-])=N1,5.0222764,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cc[nH]n2)C(=O)[O-])=N1,5.8996296,test |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2ccncc2)C(=O)[O-])=N1,5.7328281,test |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=N1,6.3467875,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2ncco2)C(=O)[O-])=N1,6.0861859,test |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2Br)C(=O)[O-])=N1,6.5086384,train |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2C2CC2)C(=O)[O-])=N1,5.6143937,test |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2CCC2CC2)C(=O)[O-])=N1,6.2441254,test |
| CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2sccc2Br)C(=O)[O-])=N1,6.1487417,test |
| CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)=[NH+]1,6.7695513,test |
| CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc(C#N)c(=O)[nH]2)=[NH+]1,6.3279023,test |
| CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2noc(=O)[n-]2)=[NH+]1,6.124939,test |
| CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=[NH+]1,6.3467875,test |
| CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2Br)C(=O)[O-])=[NH+]1,6.5086384,train |
| CC1(C)Cc2ccc(-c3cccnc3F)cc2C2(COC(N)=N2)C1,5.7194219,train |
| CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(COC(N)=N2)C1,6.1029229,train |
| CC1(C)Cc2ccc(-c3cncc(Cl)c3)cc2C2(CSC(N)=N2)C1,5.7002749,test |
| CC1(C)Cc2ccc(-c3cncc(F)c3)cc2C2(COC(N)=N2)C1,5.2335873,train |
| CC1(C)Cc2ccc(-c3cncnc3)cc2C2(COC(N)=N2)C1,5.8703103,test |
| CC1(C)Cc2ccccc2/C(=[NH+]/[C@@H](Cc2ccccc2)C(=O)[O-])N1,4.5654311,test |
| CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)C(=O)[O-])=N1,4.5654311,train |
| CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)c2nnn[nH]2)=N1,3.1947711,test |
| CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O,3.154902,train |
| CC1(C)OCc2ccc(C[NH2+]C3CS(=O)(=O)CC(Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)C3O)cc21,8.2218485,train |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CC2CC2C(N)=N1,7.0177288,train |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCC2(CC2)C(N)=N1,7.5086384,test |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCCOC(N)=N1,7.8538718,test |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1,6.8632793,train |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOCC(N)=N1,7.6382723,test |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1,7.5086384,train |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCCC(N)=N1,7.3372421,test |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)Cc2ccccc2C(N)=N1,7.2146702,test |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F,7.5850267,train |
| CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)c2ccccc2O1,6.9208188,train |
| CC1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)OCC1(F)F,7.1804562,train |
| CC1(c2cc(NC(=O)c3ccc(OC(F)(F)C(F)F)cn3)ccc2F)N=C(N)OCC1(F)F,7.3767509,train |
| CC1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F,7.2441254,train |
| CC1(c2cc(NC(=O)c3ccc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F,6.9665761,train |
| CC1(c2cc(NC(=O)c3ccccn3)ccc2F)N=C(N)OCC1(F)F,6.5316525,train |
| CC1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)N=C(N)OCC1(F)F,7.4436975,train |
| CC1(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F,7.6020598,train |
| CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1,7.4089355,train |
| CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COCC(N)=N1,7.3467875,train |
| CC1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F,7.5850267,train |
| CC1(c2cc(NC(=O)c3ncc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F,7.1739254,test |
| CC1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F,7.7212462,train |
| CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)CCO1,5.2006593,train |
| CC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)C2CCCCN21,5.3979402,train |
| CC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCCN21,4.7958798,train |
| CC1(c2cccc(-c3cncnc3)c2)N=C(N)CCS1,6.0,test |
| CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COC(N)=N1,5.6946487,test |
| CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)CNC1=O,6.4584208,train |
| CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)c2ccccc21,6.2596374,train |
| CC1(c2cccc(NC(=O)c3ccccn3)c2)CSC(N)=N1,5.0467238,test |
| CC1=C(C(=O)NOCc2ccccc2)[C@@H](c2ccccc2)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O,4.6695862,train |
| CC1=C(C(=O)NOCc2ccccc2)[C@H](C(C)C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O,4.9586072,train |
| CC1=C(C(=O)NOCc2ccccc2)[C@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1CC(=O)OC(C)C,5.0457573,train |
| CC1=C(C(=O)NOCc2ccccc2)[C@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O,4.8268137,train |
| CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C,4.4078231,train |
| CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)N[C@H](C)c2ccccc2)=C(C)N1S(C)(=O)=O,4.7931743,train |
| CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C(C)C,4.5497508,train |
| CC1=C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)[C@H](C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N1CCOCC1,4.5466819,test |
| CC1=C(C(=O)OCc2ccccc2)[C@@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=CN1CC(=O)OC(C)C,4.7931743,train |
| CC1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N,4.8860564,train |
| CC1=NC(Cc2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N,5.5850267,train |
| CC1=NC(c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N,6.309804,train |
| CC1=NC(c2cccc(-c3cccnc3)c2)(C2CCCCC2)N=C1N,5.8538718,test |
| CC1=NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N,6.5086384,train |
| CC1=NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)N=C1N,5.8860569,train |
| CC1CC2(CC[NH+]1Cc1ccc(O)c(Cl)c1)CN(C)S(=O)(=O)N2c1cccc(F)c1,5.7958798,train |
| CC1CC2(CC[NH+]1Cc1ccc(O)cc1)CN(C)S(=O)(=O)N2c1cccc(F)c1,6.5686364,train |
| CC1CC2(CC[NH+]1Cc1ccc3[nH]ccc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1,5.2146702,test |
| CC1CC2(CC[NH+]1Cc1cccc(-c3ccccc3Cl)c1)CNS(=O)(=O)N2c1cccc(F)c1,5.7695513,test |
| CC1CC2(CC[NH+]1Cc1cccc(OC3CCCC3)c1)CNS(=O)(=O)N2c1cccc(F)c1,4.9586072,train |
| CC1CC2(CC[NH+]1Cc1ccccc1)CNS(=O)(=O)N2c1cccc(F)c1,4.6798539,train |
| CCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.3979402,train |
| CCC(=O)N(C)C(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1,6.8239088,train |
| CCC(=O)NC(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1,6.2365718,train |
| CCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.9586072,train |
| CCC(=O)c1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1,8.0,train |
| CCC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1,7.8239088,train |
| CCC(=O)c1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cs1,5.5228786,train |
| CCC(C)(C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,6.8860564,train |
| CCC(C)C1(NC(C)=O)CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,7.5086384,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,9.0506096,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3ccc(F)cc3)C[NH2+]2)C1=O,8.0,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccc(C#N)c3)C[NH2+]2)C1=O,8.5228786,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccc(C(F)(F)F)c3)C[NH2+]2)C1=O,8.5686359,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3ccccn3)C[NH2+]2)C1=O,8.8239088,test |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCc3cccnc3)C[NH2+]2)C1=O,8.8538723,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)C1=O,8.5850267,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccn3)C[NH2+]2)C1=O,8.5850267,test |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3cccnc3)C[NH2+]2)C1=O,8.2291479,test |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC([NH3+])C[NH2+]2)C1=O,7.4685211,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3cccc(O)c3C[NH2+]2)C1=O,6.0604806,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3cccc(OC)c3C[NH2+]2)C1=O,8.3767509,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O,7.2676063,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,8.2146702,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3cccc(OC)c3C[NH2+]2)C1=O,6.8538718,train |
| CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3ccccc3C[NH2+]2)C1=O,6.221849,train |
| CCC(C)[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C,8.0,train |
| CCC(CC(=O)N(C)CC1CCCCC1)n1c(N)nc2cc(Cl)ccc21,3.4259686,train |
| CCC(CC(=O)NC(C)C)n1c(N)nc2cc(Cl)ccc21,3.1580153,train |
| CCC(CC(=O)NC(COC(C)(C)C)C(=O)OC)n1c(N)nc2cc(Cl)ccc21,4.124939,train |
| CCC(CC(=O)NC(COC(C)(C)C)C(=O)[O-])n1c(N)nc2cc(Cl)ccc21,4.0604806,train |
| CCC(CC(=O)NCC1CC1)n1c(N)nc2cc(Cl)ccc21,3.6143937,test |
| CCC(CC(=O)NCC1CCOCC1)n1c(N)nc2cc(Cl)ccc21,3.0,test |
| CCC(CC(=O)NCCC(C)(C)C)n1c(N)nc2cc(Cl)ccc21,4.0222764,train |
| CCC(CC(=O)NCCC1CC[NH2+]C1)n1c(N)nc2cc(Cl)ccc21,3.5686362,test |
| CCC(CC(=O)NCC[NH+]1CCOCC1)n1c(N)nc2cc(Cl)ccc21,3.3565474,test |
| CCC(CC(=O)NCc1ccc(F)cc1)n1c(N)nc2cc(Cl)ccc21,3.5783961,train |
| CCC(CC(=O)NCc1cccc(F)c1)n1c(N)nc2cc(Cl)ccc21,3.4685211,train |
| CCC(CC(=O)NCc1ccccc1)n1c(N)nc2cc(Cl)ccc21,4.1426673,train |
| CCC(CC(=O)NCc1ccccn1)n1c(N)nc2cc(Cl)ccc21,3.0,train |
| CCC(CC)Cn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,7.6989698,train |
| CCC(Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1,7.7958798,train |
| CCC([NH3+])(COCc1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1,4.6575775,train |
| CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F,7.5228786,train |
| CCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.5228786,train |
| CCCC(=O)Nc1cccc([C@@]2(C3CCCCC3)N=C(N)N(C)C2=O)c1,5.545155,train |
| CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1,6.9507818,test |
| CCCC(O)C1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,7.3979402,train |
| CCCC(O)C1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,7.167491,train |
| CCCC(O)C1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,7.7958798,train |
| CCCC(O)C1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,8.2839966,train |
| CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,7.0177288,train |
| CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCCC)C[NH2+]2)C1=O,7.0604806,train |
| CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O,5.7958798,train |
| CCCCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,7.221849,train |
| CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(O)C[NH2+]2)C1=O,7.6020598,train |
| CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(OCCC)C[NH2+]2)C1=O,7.7212462,train |
| CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)C1=O,6.0,train |
| CCCCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,7.4202166,train |
| CCCCCCN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N,5.8569851,train |
| CCCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,7.4948502,train |
| CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1,6.6575775,train |
| CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1,6.7695513,train |
| CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCO)c(N)n2)cc1,6.9586072,train |
| CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,6.2596374,train |
| CCCCCS(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]Cc1cccc(CC)c1,8.6989698,test |
| CCCCCS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)c1,5.7447276,test |
| CCCCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.0457573,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)c2cccnc21,5.9208188,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]C2(c3cccc(CC)c3)CC2)c2cccnc21,7.0915151,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(CC)c2)c2cccnc21,8.0655012,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(=O)OCc3ccccc3)ccc21,6.0655017,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(=O)[O-])ccc21,7.154902,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(F)(F)F)ccc21,6.7958798,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(Cl)ccc21,7.5228786,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(F)ccc21,7.8860564,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccc(C#N)cc21,6.9208188,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccc(F)cc21,7.1804562,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,8.1307678,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,7.4814858,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(=O)c2cccc(OC)c2)c2cccnc21,4.0,test |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)CNS(=O)(=O)c2cccc(OC)c2)c2cccnc21,4.0,test |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)c2cccnc21,4.0,test |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(Br)c2)c2cccnc21,7.6382723,train |
| CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2ccccc2OC)c2cccnc21,5.1870866,train |
| CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cc(C#N)ccc21,7.7447276,train |
| CCCCN(CCCC)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,7.3467875,train |
| CCCCN(CCCC)C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,7.0268722,train |
| CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(C)=O,6.9208188,train |
| CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(C)NC(C)=O,5.3979402,train |
| CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(CCSC)NC(=O)C(NC(C)=O)C(C)C,6.4317985,train |
| CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C(NC(C)=O)C(C)C)C1,6.09691,train |
| CCCCNC(=O)C(C)CC(O)C(Cc1ccccc1)NC(=O)C1CCCC(C2(NC(C)=O)CCCC2)C1,5.5686364,train |
| CCCCNC(=O)NCc1ccc(CN2C(=N)NC(C)(CC3CCCCC3)C2=O)cc1,5.3010302,train |
| CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CC3CCCCC3)(CC3CCCCC3)C2=O)cc1,5.6777806,test |
| CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCC3CCCCC3)(CC(C)C)C2=O)cc1,5.5228786,test |
| CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCC3CCCCC3)(CC3CCCCC3)C2=O)cc1,6.4559321,test |
| CCCCNC(=O)NCc1ccc(CN2C(=N)NC(CCc3ccccc3)(CC(C)C)C2=O)cc1,4.3010302,test |
| CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@](C)(CC(C)C)C2=O)cc1,4.1079054,train |
| CCCCNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1)C(C)C,6.8068752,train |
| CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CSC/C=C/CS[C@H]2CCC[NH2+][C@H]2C(=O)N[C@@H](C)C(=O)N1,6.7212462,train |
| CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1,6.2291479,test |
| CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C,6.2291479,train |
| CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O,7.2757239,train |
| CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1,5.4317985,train |
| CCCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,5.5228786,train |
| CCCCNC(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,6.7212462,train |
| CCCCOC(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,5.9586072,train |
| CCCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC,7.3010302,train |
| CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,5.782516,train |
| CCCCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1,6.0604806,train |
| CCCCOc1ccc(CSC(N)=[NH2+])cc1Cl,3.6777806,train |
| CCCCS(=O)(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,5.5086384,train |
| CCCC[C@H]([NH3+])[C@H](Cc1ccsc1)NC(=O)c1cc(NC[C@H]2C[C@@H]2C)nc(N(C)S(C)(=O)=O)c1,7.9586072,test |
| CCCC[NH2+]C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C,8.0,test |
| CCCCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O,6.8239088,train |
| CCCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.5228786,train |
| CCCCn1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,4.4202166,train |
| CCCCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,8.0,train |
| CCCCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,8.0969095,train |
| CCCN(CC1CC1)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,6.6777806,test |
| CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\O)c1,8.5228786,train |
| CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OC)c1,9.0,train |
| CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OCC(C)C)c1,7.2596374,train |
| CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(/C(C)=N\OCc2ccccc2)c1,7.1739254,train |
| CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)NC(C)=O)c1,7.6989698,train |
| CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)O)c1,8.6989698,train |
| CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)[NH3+])c1,6.9100947,train |
| CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(S(=O)(=O)c2ccc(OC)cc2)c1,7.9208188,train |
| CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(S(=O)(=O)c2ccccc2)c1,7.9586072,train |
| CCCN(CCC)C(=O)c1cc(C(C)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,8.3979397,train |
| CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1,7.9586072,train |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2C[NH2+]CC[NH2+]2)c1,6.309804,test |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)c1,7.6989698,train |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)c1,5.3665314,train |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(I)c2)c1,8.3010302,train |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1,8.3979397,train |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CCN(Cc3ccccc3)C2=O)c1,8.5228786,train |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1,8.3010302,test |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(C(=O)c3ccccc3)CC[NH2+]2)c1,5.939302,train |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3)CC[NH2+]2)c1,8.3010302,test |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCC)CC[NH2+]2)c1,8.1549015,train |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](OCc3ccccc3)C[NH2+]2)c1,8.3010302,train |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)C[NH2+]2)c1,8.5228786,test |
| CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[N@@H+](Cc3ccccc3)CC[NH2+]2)c1,6.9208188,train |
| CCCN(CCC)C(=O)c1cc(CC(C)O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,7.7958798,train |
| CCCN(CCC)C(=O)c1cc(CC(COC)OC)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,5.6989698,train |
| CCCN(CCC)C(=O)c1cc(CCO)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,8.0,train |
| CCCN(CCC)C(=O)c1cc(Oc2ccc(F)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,7.6575775,train |
| CCCN(CCC)C(=O)c1cc(Oc2ccc(OC)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,8.0,train |
| CCCN(CCC)C(=O)c1cc(Oc2ccccc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,8.0,train |
| CCCN(CCC)C(=O)c1cc(Oc2ccccc2OC)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,7.2676063,train |
| CCCN(CCC)C(=O)c1cc(Sc2ccc(OC)cc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,7.5686364,train |
| CCCN(CCC)C(=O)c1cc(Sc2ccccc2)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,7.8860564,train |
| CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3ccccc3C[NH2+]2)c1,5.9586072,test |
| CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1,7.5086384,train |
| CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C([NH3+])CC(C)C(=O)Nc2ccc(F)cc2)c1,7.5850267,train |
| CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1,6.7212462,train |
| CCCN(CCC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,6.6197886,train |
| CCCN1C(=O)OC[C@@H]1Cc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)C)c3)[C@H]2O)ccc1O,6.8239088,test |
| CCCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,5.5228786,train |
| CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1,7.2291479,train |
| CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,8.2218485,train |
| CCCO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,7.6020598,train |
| CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(C(C)C)C2=O)C1,6.7958798,train |
| CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(C(O)CCC)C2=O)C1,7.154902,train |
| CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC(C)C)C2=O)C1,7.4559321,train |
| CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)C1,7.6777806,train |
| CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(O)CCC)C2=O)C1,8.3279018,train |
| CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)C2=O)C1,8.2441254,train |
| CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(COC)C2=O)C1,7.6382723,train |
| CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(NC(C)=O)(C(C)CC)C2=O)C1,8.5850267,train |
| CCCOCc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)c1,5.9586072,train |
| CCCO[C@H]1C[NH2+][C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@@](CC(C)C)(NC(C)=O)C2=O)C1,8.8538723,train |
| CCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1,6.2182446,train |
| CCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC,7.3010302,train |
| CCCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N,7.251812,train |
| CCCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)ccc1N,7.3467875,train |
| CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,5.939302,train |
| CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1,6.2291479,test |
| CCCOc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,4.8538718,train |
| CCCOc1cccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)c1,5.0757208,train |
| CCCOc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)c1,6.1739254,train |
| CCCOc1cccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)c1,5.6382723,train |
| CCCOc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1,4.6363878,train |
| CCCOc1cccc2c1C[NH2+]C(C(O)C(Cc1cc(F)cc(F)c1)NC(=O)C(CCc1ccccc1)N1CCC(NC(C)=O)(C(C)CC)C1=O)C2,7.7695513,train |
| CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2,8.6989698,train |
| CCCS(=O)(=O)N(C)c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2,9.0,train |
| CCC[C@@H]1C(C(=O)NOCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1,5.0915151,train |
| CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1cccc(F)c1,4.5670309,train |
| CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1cccc(OC)c1,4.5751185,train |
| CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1,4.4801722,train |
| CCC[C@@H]1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(OC)c1,4.6345119,train |
| CCC[C@H](Cc1cc2cc(-c3ccccc3C)ccc2nc1N)C(=O)NCC1CCCCC1,7.9586072,train |
| CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(OC)c2)=CN(CC(=O)OC(C)C)C=C1C(=O)N[C@H](C)c1ccccc1,4.5058455,test |
| CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2cccc(OC)c2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C,4.5171266,train |
| CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=CN(CC(=O)OC(C)C)C=C1C(=O)N[C@H](C)c1ccccc1,4.5287085,train |
| CCC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C,4.6090651,train |
| CCC[C@H]1CN(Cc2ccc(CN3C(=N)N[C@](CCC4CCCCC4)(CC4CCCCC4)C3=O)cc2)C(=O)N1,7.5686364,test |
| CCC[C@H]1SC=C(c2cn[nH]c2)[C@H]1C[C@H](NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],8.0969095,train |
| CCC[N@H+]1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(C)C)c1)C2=O,7.2596374,train |
| CCC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C,8.0969105,train |
| CCCc1cc(=O)[nH]c(N)n1,2.6989701,test |
| CCCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N,6.8860564,train |
| CCCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O,6.7212462,train |
| CCCc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2,7.7958798,train |
| CCCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,4.9586072,train |
| CCCc1cccc(C2(c3ccc(OC(F)(F)F)cc3)[NH+]=C(N)N3CCCN=C32)c1,5.8446641,train |
| CCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.0457573,train |
| CCCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],6.2146702,train |
| CCCc1cscc1C[C@H](NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],6.2146702,train |
| CCCc1n[nH]c2ccc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)(C)C)c4)C3O)cc12,6.6575775,train |
| CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],8.0969095,train |
| CCN(CC)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21,5.8239088,train |
| CCN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N,6.5850267,train |
| CCN1CC2(CC[NH+](Cc3cccc(OC(C)C)c3)C(C)C2)N(c2cccc(F)c2)S1(=O)=O,5.7695513,train |
| CCN1CCN2CCS(=O)(=O)N(C)c3cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc1c32,7.5850267,test |
| CCN1CC[NH+]2CCS(=O)(=O)N(C)C3C=C(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)C=C1C32,6.2596374,test |
| CCN1CC[NH+]2CCS(=O)(=O)N(C)C3C=C(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(C(F)(F)F)c4)C=C1C32,7.5850267,test |
| CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1,5.6478176,train |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N2CCCCS2(=O)=O)c1,6.9208188,test |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc2c1CCCS(=O)(=O)N2C,6.8239088,test |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCOCC2)cc(N2CCCCS2(=O)=O)c1,7.0409584,train |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCOCC2)cc2c1CCCS(=O)(=O)N2C,6.7212462,test |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCc3ccc(OC)cc32)cc(N2CCCCS2(=O)=O)c1,7.7447276,test |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]CCC(F)(F)F)cc2c1CCCS(=O)(=O)N2C,7.5850267,test |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1C,7.2006593,train |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1OC,6.9586072,train |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1C,7.6382723,train |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1OC,7.7447276,train |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc2c1CCCS(=O)(=O)N2C,7.7212462,train |
| CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cncc(C#N)c2)cc(N2CCCCS2(=O)=O)c1,7.3979402,test |
| CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)CCCC(C)C)cc(N2CCCC2=O)c1,7.4814858,test |
| CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1,8.2218485,train |
| CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CCCCC2)cc(N2CCCC2=O)c1,6.7447276,train |
| CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1,7.3979402,train |
| CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1,8.5228786,train |
| CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C,7.7212462,train |
| CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N(c2ccccc2)S(C)(=O)=O)c1,8.5228786,train |
| CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1,7.8860564,train |
| CCOC(=O)CN1C(C)=C(C(=O)NOCc2ccccc2)[C@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C1C,4.8096681,train |
| CCOC(C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.7958798,train |
| CCOCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.2441254,train |
| CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F,8.6989698,train |
| CCOC[C@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,7.4948502,train |
| CCOC[C@H]1CCCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,7.5850267,train |
| CCOC[C@H]1CCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,7.9208188,train |
| CCOc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,8.5228786,train |
| CCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC,7.3010302,train |
| CCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N,7.6197886,train |
| CCOc1cc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)ccc1O,5.9208188,train |
| CCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)OCC3(F)F)c2)nc1,6.7351823,train |
| CCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1,6.4814858,train |
| CCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)[NH+]=C(N)N3CCCN=C32)cc1OCC,7.09691,train |
| CCOc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,4.9913998,train |
| CCOc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,7.154902,train |
| CCOc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1,5.0222764,train |
| CCS(=O)(=O)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,7.8538718,train |
| CCSc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,5.0409584,train |
| CC[C@@H](C)Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,6.9586072,train |
| CC[C@@H](CC(=O)NC1C2CC3CC(C2)CC1C3)n1c(N)nc2cc(Cl)ccc21,5.0506101,test |
| CC[C@@H](CC(=O)NCC1CCCCC1)n1c(N)nc2cc(Cl)ccc21,5.154902,train |
| CC[C@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)C1=O,8.3010302,train |
| CC[C@H]1C(C(=O)NOCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]C1CC1,5.0222764,train |
| CC[C@H]1C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)N[C@H](C)c1ccccc1,4.7904849,train |
| CC[NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CCS(=O)(=O)N2C,7.318759,train |
| CC[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(cn(CC)c3c1)CCS(=O)(=O)N2C,7.6382723,train |
| CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,7.5850267,train |
| CCc1c[nH]c2ccc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)(C)C)c4)C3O)cc12,6.6989698,train |
| CCc1cc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)ccc1OC,6.5528421,train |
| CCc1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc(CC)n1,8.0,train |
| CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(C)s1,6.7447276,train |
| CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1,7.09691,train |
| CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N,6.0604806,train |
| CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1NC(=O)C[NH+](C)C,7.2839966,train |
| CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1NC(C)=O,8.0969105,train |
| CCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O,6.4317985,train |
| CCc1cc(CC[NH3+])ccc1O,3.1804562,train |
| CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C)n1,6.8239088,train |
| CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(CC)n1,7.5228786,train |
| CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1,7.5228786,train |
| CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(cc(-c4ccccn4)c3=O)C(=O)N1)CC1(CCC1)O2,8.2291479,test |
| CCc1ccc2c(c1)C([NH2+]CC(O)C1Cc3cccc(c3)CCCCn3cc(cc(N4CCCC4)c3=O)C(=O)N1)CC1(CCC1)O2,8.6020603,test |
| CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2,7.7695513,train |
| CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2,7.4436975,test |
| CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2,8.6020603,train |
| CCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,4.6345119,train |
| CCc1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,6.1611509,train |
| CCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,6.0457573,train |
| CCc1ccnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,6.6777806,train |
| CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,7.3979402,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)CNc4ccc(OC)cc4)cc13)NS(=O)(=O)CCC2,7.5528421,test |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)C2,7.6382723,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C(C)(C)CCCC(C)C)cc13)N(C)S(=O)(=O)CC2,8.3010302,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C)cc13)N(C)S(=O)(=O)C2,7.0409584,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C)cc13)N(C)S(=O)(=O)CC2,7.8239088,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)N(C)S(=O)(=O)CC2,7.6989698,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)N(CC)S(=O)(=O)CC2,7.6989698,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CC4)cc13)NS(=O)(=O)CCC2,6.309804,test |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(C)S(=O)(=O)C2,7.221849,test |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(C)S(=O)(=O)CC2,8.0457573,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCCCC4)cc13)N(CC)S(=O)(=O)CC2,8.1549015,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C(C)C)S(=O)(=O)CC2,7.6382723,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(C)S(=O)(=O)CC2,7.8239088,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc13)N(CC(F)(F)F)S(=O)(=O)CC2,7.5376019,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]CCC(F)(F)F)cc13)N(C)S(=O)(=O)CC2,8.1549015,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)C2,8.0969105,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]C4CC4)cc13)OS(=O)(=O)CC2,6.6020598,test |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC4CCOCC4)cc13)OS(=O)(=O)CC2,7.0655017,test |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CCF)cc13)N(C)S(=O)(=O)CC2,7.3010302,train |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)OS(=O)(=O)CC2,8.0969105,test |
| CCc1cn2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)NS(=O)(=O)CC2,7.8538718,train |
| CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]C(C)CC)cc13)N(C)S(=O)(=O)CC2,7.6575775,train |
| CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]C4CCOCC4)cc13)N(CC)S(=O)(=O)CC2,8.3010302,train |
| CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2,8.6989698,train |
| CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(OC)c4)cc13)N(C)S(=O)(=O)CC2,8.6989698,train |
| CCc1cn2c3c(ccc(C(=O)NC(COc4cc(F)cc(F)c4)C(O)CC(COCc4ccc(OC)cc4)OC)c13)N(C)S(=O)(=O)CC2,5.8239088,test |
| CCc1cnc2c(c1)C([NH2+]CC(O)C(Cc1ccccc1)NC(C)=O)CC1(CCC1)O2,7.0409584,train |
| CCc1coc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12,7.0604806,test |
| CCc1csc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,5.7594509,train |
| CCc1cscc1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-],6.2006593,train |
| CCc1n[nH]c2ccc(C[NH+]3CCC4(CC3C)CN(C)S(=O)(=O)N4c3cccc(F)c3)cc12,5.9586072,train |
| CCn1c(=O)[nH]c2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(OC)c3)cc21,6.3767509,test |
| CCn1cc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,7.5228786,train |
| CCn1cc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,7.3979402,train |
| CCn1cc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,8.0,train |
| CCn1cc(C2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O,8.0830202,train |
| CCn1cc(C2(c3cccc(-c4cncc(F)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O,7.8894105,train |
| CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O,7.8096681,train |
| CCn1cc(C2(c3cccc(NC(=O)c4ccccn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O,8.6038008,train |
| CCn1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1,5.7077441,train |
| CCn1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cn1,7.09691,train |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(=O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2,7.8860564,test |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2,7.8860564,train |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)C(O)C[NH2+]C4CCOCC4)cc31)N(C)S(=O)(=O)CC2,8.3010302,train |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)CNc4ccccc4)cc31)N(C)S(=O)(=O)CC2,8.3010302,train |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]C4CC4)cc31)N(C)S(=O)(=O)CC2,8.0457573,test |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC(F)(F)C(F)(F)F)cc31)N(C)S(=O)(=O)CC2,7.4948502,train |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC(F)(F)F)cc31)N(C)S(=O)(=O)CC2,7.1023731,train |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CC(F)F)cc31)N(C)S(=O)(=O)CC2,7.6989698,train |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CCC(F)(F)F)cc31)N(C)S(=O)(=O)CC2,8.5228786,train |
| CCn1cc2c3c(cc(C(=O)NC(Cc4ccccc4)[C@H](O)C[NH2+]CCF)cc31)N(C)S(=O)(=O)CC2,7.3979402,train |
| CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)(C)c3cccc(OC)c3)cc21,4.4559321,train |
| CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,7.6382723,train |
| CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](CC3=CC=CCC3)[C@H](O)C[NH2+]Cc3cccc(OC)c3)cc21,7.6382723,test |
| CCn1cnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,7.7212462,train |
| CCn1ncc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,7.5528421,test |
| CCn1nnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc21,7.4685211,test |
| CN(C(=O)CCC(C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2[NH+]=C1N)C1CCCCC1,6.0457573,train |
| CN(C(=O)CCCn1c(N)nc2cc(Cl)ccc21)C1CCCCC1,4.5850267,train |
| CN(C(=O)CCN1Cc2cc(C(=O)c3ccccc3)ccc2[NH+]=C1N)C1CCCCC1,7.9586072,test |
| CN(C(=O)CCc1cc2ccccc2nc1N)C1CCCCC1,4.415669,test |
| CN(C)c1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)c1,5.3009434,test |
| CN(CC1CCCCC1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21,4.2291479,train |
| CN(Cc1cccc(F)c1)C(=O)CCCn1c(N)nc2cc(Cl)ccc21,3.7121983,train |
| CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(C(=O)c2ccccc2)c1)S(C)(=O)=O,7.0087738,test |
| CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)(C)C)c1)COC/C=C/CCNC2=O)S(C)(=O)=O,7.8239088,train |
| CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COC/C=C/CCNC2=O)S(C)(=O)=O,6.5686364,train |
| CN(c1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COCCCCCNC2=O)S(C)(=O)=O,5.2757239,train |
| CN1C(=N)N[C@](C)([C@@H]2C[C@H]2c2ccccc2)CC1=O,4.7447276,train |
| CN1C(=N)N[C@](CCC2CCCCC2)(CC2CCCCC2)C1=O,6.2182446,train |
| CN1C(=O)C(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N,5.9913998,train |
| CN1C(=O)C(C2CCCCC2)(C2CCCCC2)N=C1N,5.9665761,train |
| CN1C(=O)C(c2ccc(F)c(-c3cncnc3)c2)(c2cnn(CC(F)(F)F)c2)N=C1N,6.9208188,train |
| CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(C23CC4CC(CC(C4)C2)C3)N=C1N,6.3279023,train |
| CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cc(F)cc(-c3cncnc3)c2)N=C1N,6.4948502,train |
| CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N,7.221849,train |
| CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2F)N=C1N,5.8664613,train |
| CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)CCO3)N=C1N,6.9208188,train |
| CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)N=C1N,7.0457573,test |
| CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCO3)N=C1N,6.6020598,test |
| CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(C3CCCC3)c2)N=C1N,7.6989698,test |
| CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CC(F)(F)F)c2)N=C1N,7.5228786,train |
| CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N,7.6989698,train |
| CN1C(=O)C(c2cccc(-c3cccnc3F)c2)(c2cnn(CCF)c2)N=C1N,7.3010302,train |
| CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(C)c2)N=C1N,7.0,train |
| CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(C3CCCC3)c2)N=C1N,7.154902,test |
| CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N,7.6989698,train |
| CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cnn(CCC3CCCCC3)c2)N=C1N,7.6989698,train |
| CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2csc(Cl)c2)N=C1N,7.09691,train |
| CN1C(=O)C(c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)(C2CCCCC2)N=C1N,6.4202166,test |
| CN1C(=O)C(c2cccc(NC(=O)c3cccn3C)c2)(C2CCCCC2)N=C1N,6.0655017,test |
| CN1C(=O)C(c2cccc(NC(=O)c3ccco3)c2)(C2CCCCC2)N=C1N,7.0,train |
| CN1C(=O)C(c2ccccc2)(C2CCCCC2)N=C1N,6.004365,train |
| CN1C(=O)C(c2ccccc2)(c2ccc(Cl)cc2)N=C1N,5.6478176,train |
| CN1C(=O)C(c2ccccc2)(c2cccc(Cl)c2)N=C1N,5.6020598,train |
| CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N,5.4685211,train |
| CN1C(=O)C(c2ccccc2)(c2ccncc2)N=C1N,5.5718651,train |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3cc(F)cc(F)c3)c2)N=C1N,7.221849,train |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N,7.3979402,train |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(C(F)(F)F)c3)c2)N=C1N,6.6020598,train |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3)c2)N=C1N,7.3010302,train |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3F)c2)N=C1N,7.3979402,train |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccccc3)c2)N=C1N,6.8860564,train |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccnc3F)c2)N=C1N,7.5228786,train |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccoc3)c2)N=C1N,6.2006593,test |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccsc3)c2)N=C1N,6.6197886,train |
| CN1C(=O)C(c2ccncc2)(c2cccc(-c3cnccn3)c2)N=C1N,7.154902,train |
| CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3)c2)N=C1N,7.0457573,train |
| CN1C(=O)C(c2ccsc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N,7.5228786,train |
| CN1C(=O)C(c2ccsc2)(c2cccc(-c3cccnc3F)c2)N=C1N,7.3979402,train |
| CN1C(=O)C(c2ccsc2)(c2cccc(-c3cnccn3)c2)N=C1N,7.0457573,train |
| CN1C(=O)C(c2ccsc2)(c2cccc(-c3cncnc3)c2)N=C1N,7.154902,train |
| CN1C(=O)C2(CC(C)(C)C(=O)c3ccc(-c4cncnc4)cc32)N=C1N,6.1530447,test |
| CN1C(=O)C2(CC(C)(C)C(F)(F)c3ccc(-c4cncnc4)cc32)N=C1N,5.8259401,train |
| CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N,7.6197886,train |
| CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccc(C#N)c4)cc32)N=C1N,7.7447276,train |
| CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cccnc4F)cc32)N=C1N,7.5228786,train |
| CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cncc(Cl)c4)cc32)N=C1N,7.5228786,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)N=C1N,7.5528421,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(Cl)ccc4F)cc32)N=C1N,7.4436975,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N,7.4089355,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(C(F)(F)F)c4)cc32)N=C1N,7.1307683,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(F)c4)cc32)N=C1N,7.004365,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)N=C1N,7.5528421,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccc4)cc32)N=C1N,6.3419886,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccccn4)cc32)N=C1N,5.6265364,test |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4)cc32)N=C1N,6.9469213,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cccnc4F)cc32)N=C1N,6.8860569,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccncc4)cc32)N=C1N,5.2027326,test |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4ccsn4)cc32)N=C1N,6.3001623,test |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(C(F)(F)F)c4)cc32)N=C1N,7.2006593,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)N=C1N,7.7212462,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncc(F)c4)cc32)N=C1N,6.8386321,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(-c4cncnc4)cc32)N=C1N,6.821023,train |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(C4CCCCC4)cc32)N=C1N,6.5559554,test |
| CN1C(=O)C2(CC(C)(C)Oc3ccc(N4CCCCC4)cc32)N=C1N,5.0624318,test |
| CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N,7.6382723,train |
| CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cccc(C#N)c4)cc32)N=C1N,7.3279023,train |
| CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncc(Cl)c4)cc32)N=C1N,7.6575775,train |
| CN1C(=O)C2(CC(C)(C)Sc3ccc(-c4cncnc4)cc32)N=C1N,7.318759,test |
| CN1C(=O)C2CN(C(=O)c3ccccc3)CC2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N,8.5228786,train |
| CN1C(=O)C2CN(c3ccccc3)CC2(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N,7.0457573,test |
| CN1C(=O)C2CN(c3ncccc3C#N)CC2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N,8.2218485,train |
| CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccc(CO)c3)c2)N=C1N,4.6819367,train |
| CN1C(=O)CC(C)(C2CC2c2cccc(-c3ccccc3)c2)N=C1N,5.031517,train |
| CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccnc3)c2)N=C1N,4.9281178,test |
| CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccs3)c2)N=C1N,5.2146702,test |
| CN1C(=O)CC(C)(C2CC2c2cccc(-c3ccsc3)c2)N=C1N,5.124939,train |
| CN1C(=O)CC(C)(C2CC2c2cccc(/C=C/c3ccccc3)c2)N=C1N,5.5376019,test |
| CN1C(=O)CC(C)(C2CC2c2cccc(CCc3ccccc3)c2)N=C1N,5.3979402,test |
| CN1C(=O)CC(C)(C2CC2c2ccccc2)N=C1N,4.7447276,train |
| CN1C(=O)CC(C)(CCc2cccc(-c3ccccc3)c2)N=C1N,5.8860569,train |
| CN1C(=O)CC(C)([C@H]2C[C@@H]2c2ccccc2)N=C1N,3.879426,train |
| CN1C(=O)CC(C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N,7.251812,test |
| CN1C(=O)CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C1N,7.8239088,test |
| CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N,4.3829994,train |
| CN1C(=O)C[C@](C)(CCc2ccccc2)N=C1N,3.6989701,train |
| CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N,7.6989698,train |
| CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N,7.221849,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CC3CC3)c2)N=C1N,7.6989698,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N,7.8538718,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCC(F)F)c2)N=C1N,7.154902,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCC=C(F)F)c2)N=C1N,7.5228786,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCCF)c2)N=C1N,7.0,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCF)c2)N=C1N,8.0,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCF)c2)N=C1N,6.9208188,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N,8.0,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C/C3CC3)c2)N=C1N,6.2676063,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C(F)=C\C3CC3)c2)N=C1N,7.6989698,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/C3CC3)c2)N=C1N,7.0457573,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CC(F)F)c2)N=C1N,7.5228786,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCCO)c2)N=C1N,7.3979402,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCF)c2)N=C1N,7.3979402,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCO)c2)N=C1N,7.3010302,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)N=C1N,7.6989698,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CCCCC3)c2)N=C1N,6.4814858,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)N=C1N,7.3979402,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCO)c2)N=C1N,8.0,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCF)c2)N=C1N,8.0,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCO)c2)N=C1N,8.0,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCF)c2)N=C1N,8.0,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C(=O)CCCF)c2)N=C1N,7.09691,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC#N)c2)N=C1N,7.3010302,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC(F)(F)F)c2)N=C1N,7.221849,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OC(F)F)c2)N=C1N,6.6989698,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC(F)F)c2)N=C1N,7.5228786,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC3CC3)c2)N=C1N,7.6989698,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)(F)F)c2)N=C1N,6.6989698,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)F)c2)N=C1N,8.0,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC=C(F)F)c2)N=C1N,7.5228786,train |
| CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc([C@H](F)CCCF)c2)N=C1N,7.09691,train |
| CN1C(=O)[C@@](c2ccc(OCCF)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N,7.5228786,train |
| CN1C(=O)[C@@](c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N,5.8153086,train |
| CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N,7.6989698,train |
| CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cccnc3)c2)N=C1N,7.221849,train |
| CN1C(=O)[C@@](c2ccsc2)(c2cccc(-c3cccnc3)c2)N=C1N,7.221849,train |
| CN1C(=O)[C@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N,5.8569851,train |
| CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)(F)F)cc2)N=C1N,5.8477116,train |
| CN1C(=O)[C@](c2ccccc2)(c2ccc(OC(F)F)cc2)N=C1N,6.7695513,train |
| CN1C(=O)[C@](c2ccccc2)(c2ccc(OCCF)cc2)N=C1N,5.9065785,train |
| CN1C(=O)[C@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N,5.419075,train |
| CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)N=C1N,7.318759,train |
| CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N,7.0268722,train |
| CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N,7.6197886,train |
| CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(Br)cc32)N=C1N,4.4337983,train |
| CN1C(=[NH2+])NC(c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)C1=O,7.2291479,train |
| CN1C(=[NH2+])NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C1=O,6.2757239,train |
| CN1C(=[NH2+])NC(c2ccccc2)(c2ccccc2)C1=O,5.4436975,train |
| CN1CC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O,7.3979402,train |
| CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O,6.5301781,train |
| CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)C1=O,6.0899096,train |
| CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)C1=O,5.8601208,train |
| CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O,4.5228786,train |
| CN1CC(N)=[NH+][C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O,6.4894552,test |
| CN1CCC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C1N,7.9208188,train |
| CN1C[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O,4.5228786,train |
| CN1C[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O,4.5228786,train |
| CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C,5.0,train |
| CNC(=O)Oc1ccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc1Br,7.221849,train |
| CNC(=O)c1cc(C(=O)NC(COCc2cc(F)cc(F)c2)C(O)CC(C)C(=O)NC(C(=O)NCc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1,5.8996296,test |
| CO/N=C(/C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1,7.2839966,train |
| CO/N=C(\C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1,7.221849,train |
| CO/N=C(\C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@@H](O)C[NH2+]Cc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1,8.0,train |
| COC(=O)CN1C(C)=C(C(=O)NOCc2ccccc2)[C@@H](C)C(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)=C1C,4.8181562,train |
| COC(=O)NC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,6.6197886,train |
| COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@H](NS(C)(=O)=O)C[C@@H](C(=O)N[C@H](C)C2CCCCC2)C1,6.8927898,test |
| COC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C,6.7235384,test |
| COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,7.2426038,test |
| COC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C,7.3115802,test |
| COC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,9.0,train |
| COC(CNc1ccc(F)cc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,5.8239088,train |
| COC(CNc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,5.8239088,train |
| COC(CO)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,5.0,train |
| COC(COC(C)C)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,6.318759,train |
| COC(COCC1CC1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,5.7304869,test |
| COC(COCc1ccc(F)cc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,5.0,train |
| COC(COCc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,6.6197886,train |
| COC(COc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,5.1870866,test |
| COC(C[NH2+]Cc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1,5.0,test |
| COC(Cc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,7.1079054,train |
| COC(OC)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.0087738,train |
| COC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.6989698,train |
| COC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,6.8538718,train |
| COCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F,7.8860564,train |
| COCC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F,7.9208188,train |
| COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.6989698,train |
| COCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)[NH+]=C(N)N3CC(F)(F)CN=C32)c1,7.1100001,train |
| COCC(=O)NC(Cc1cc(-c2nccs2)ccc1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.0222759,train |
| COCC(=O)NC(Cc1cc(F)cc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.7212467,train |
| COCC(=O)NC(Cc1ccc(-c2nccs2)cc1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.5376019,train |
| COCC(=O)NC(Cc1ccc(F)c(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.2146702,train |
| COCC(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.2676058,train |
| COCC(=O)NC(Cc1cccc(-c2ccccn2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.031517,train |
| COCC(=O)NC(Cc1cccc(-c2ccncc2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.4814858,test |
| COCC(=O)NC(Cc1cccc(-c2cncs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.2839966,test |
| COCC(=O)NC(Cc1cccc(-c2cscn2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.1611509,test |
| COCC(=O)NC(Cc1cccc(-c2nc(C)cs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.2441254,train |
| COCC(=O)NC(Cc1cccc(-c2nccn2C)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.19382,test |
| COCC(=O)NC(Cc1cccc(-c2ncco2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.0177288,test |
| COCC(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.3872166,train |
| COCC(=O)NC(Cc1cccc(-c2nccs2)c1F)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.1487417,train |
| COCC(=O)Nc1cccc([C@@]2(C3CCCCC3)N=C(N)N(C)C2=O)c1,6.6777806,train |
| COCC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC,5.0,train |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]C(C)c3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,8.0,train |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]CCCOC(C)(C)C)C2O)cc(F)c1N)C(F)(F)F,5.0,train |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(C(C)(C)C)ccc3F)C2O)cc(F)c1N)C(F)(F)F,8.0,train |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(C(C)(C)C)ccn3)C2O)cc(F)c1N)C(F)(F)F,6.6458917,test |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(CC(C)(C)C)on3)C2O)cc(F)c1N)C(F)(F)F,7.7212462,test |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)CO)c3)C2O)cc(F)c1N)C(F)(F)F,7.9208188,train |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)O)c3)C2O)cc(F)c1N)C(F)(F)F,7.8860564,train |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,7.7447276,train |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(OC(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,7.09691,train |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(OC(F)(F)F)c3)C2O)cc(F)c1N)C(F)(F)F,6.6736641,train |
| COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cnn(CC(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,7.6777806,test |
| COCC(Oc1cc(CC2CS(=O)CC([NH3+])C2O)cc(F)c1N)C(F)(F)F,3.8239088,train |
| COCC([NH3+])(COCc1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1,4.0,train |
| COCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.6989698,train |
| COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)C[NH2+]2)c1,9.1549015,test |
| COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3cccc(C)c3)CC[NH2+]2)c1,9.0,test |
| COCC1CCN(C(C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,6.318759,train |
| COCC1CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)C1=O,7.4948502,train |
| COCCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1,7.25,train |
| COCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.6989698,train |
| COCCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1,5.1045775,train |
| COCCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.3010302,train |
| COCCCC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2,5.7212462,train |
| COCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,7.1366773,train |
| COCCOC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC(C(=O)NCc1ccccc1)C(C)C,8.5086384,train |
| COCCOC1CCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2,5.0,test |
| COCCOC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2,5.0,train |
| COCCOC[C@@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,8.3979397,train |
| COCCOc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N,7.0,train |
| COC[C@@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,8.6989698,train |
| COC[C@@H](Oc1cc(C[C@@H]2CS(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F,8.3979397,train |
| COC[C@H]1CCCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,7.5228786,train |
| COC[C@H]1CCCN1C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21,8.0,train |
| COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(C)(C)c1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2,7.3010302,train |
| COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2,6.7520266,train |
| COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(COC)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2,6.1752234,train |
| COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2,5.0,train |
| COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)(C)C)c3)CCC1)Cc1cccc(c1)OCCCCN2,7.1739254,test |
| COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C1(c3cccc(C(C)(C)C)c3)CCCC1)Cc1cccc(c1)OCCCCN2,7.3010302,train |
| COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)Cc1cccc(c1)OCCCCN2,7.221849,train |
| COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2,7.7695513,train |
| COCc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)NC2=O,8.0457573,train |
| COCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,4.6143937,train |
| CONC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,7.0,train |
| CO[C@@H](C)C(=O)NC(Cc1cccc(-c2nccs2)c1)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.1426678,train |
| CO[C@H](C)C(=O)N[C@@H](Cc1ccc2c(c1)OCO2)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,7.7746906,train |
| CO[C@H](C)C(=O)N[C@@H](Cc1cccc(-c2nccs2)c1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21,8.2596369,train |
| COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1C#N,7.3798637,train |
| COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C,7.1051302,test |
| COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=[NH+]2)cc1C,7.9208188,test |
| COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C,5.8239088,train |
| COc1cc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)ccn1,3.9355421,train |
| COc1cc(C(C)(C)C)cc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1,7.1135092,train |
| COc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)ccn1,6.3968558,train |
| COc1cc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F,8.3467875,train |
| COc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N,7.4814858,train |
| COc1cc(Cl)cc(C[NH+]2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3)CC2)c1OC(C)C,3.769551,train |
| COc1cc(Cl)cc(C[NH+]2CCC(NC(=O)COc3ccc(S(N)(=O)=O)cc3C)CC2)c1OC(C)C,4.1307683,train |
| COc1cc(F)cc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,7.2146702,train |
| COc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,5.6108341,train |
| COc1ccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)cc1,5.1428485,train |
| COc1ccc(-c2cccc(C3(c4ccc(OC(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)cn1,6.0457573,train |
| COc1ccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)cc1,4.6326442,train |
| COc1ccc(-c2nsc(C)c2C(=O)/N=C(/N)NCc2cc(C)c(NC(C)=O)c(Cl)c2)cc1,7.6989698,train |
| COc1ccc(-c2nsc(C)c2C(=O)/N=C(/N)NCc2cc(Cl)c(N)c(Cl)c2)cc1,7.3979402,train |
| COc1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C)cc1OC,5.419075,train |
| COc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1,7.2924299,train |
| COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1,5.2441254,train |
| COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)n2)cc1,5.9586072,train |
| COc1ccc(C(Cc2ccccc2)c2csc(N)n2)cc1,4.4948502,train |
| COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1,7.154902,train |
| COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1OC,6.5686364,train |
| COc1ccc(C2(c3ccc(C#N)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C,6.2006593,train |
| COc1ccc(C2(c3ccc(C)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C,6.8860564,train |
| COc1ccc(C2(c3ccc(F)c(-c4cccnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1C,7.4299998,train |
| COc1ccc(C2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C,6.251812,train |
| COc1ccc(C2(c3ccc(F)c(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C,7.6989698,train |
| COc1ccc(C2(c3cccc(-c4cc(Cl)cc(Cl)c4)c3)N=C(N)N3CCCN=C32)cc1,7.6500001,test |
| COc1ccc(C2(c3cccc(-c4cc(Cl)ccc4F)c3)COC(N)=N2)cc1,5.7099652,train |
| COc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(N)=N2)cc1,5.6861329,train |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(N)=N2)cc1,5.4948502,test |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)COC(N)=N2)cc1,5.1272612,train |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(C)C(N)=N2)cc1,6.4814858,train |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)CS2)cc1,6.1023731,train |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C#N,6.8239088,train |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F,7.3979402,train |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C1CCCC1,6.9208188,test |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1Cl,7.4436975,train |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1F,7.3010302,train |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC,7.0457573,train |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC(C)C,7.221849,train |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC1CCCC1,7.154902,test |
| COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N3CCCN=C32)cc1,7.04,train |
| COc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C,7.6989698,train |
| COc1ccc(C2(c3cccc(-c4cccnc4F)c3)[NH+]=C(N)N3CCCN=C32)cc1,7.154902,train |
| COc1ccc(C2(c3cccc(-c4cnccc4F)c3)COC(N)=N2)cc1,5.0861859,train |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)CCC(N)=N2)cc1,5.1023731,test |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)COC(N)=N2)cc1,4.9430952,test |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1,6.5686364,train |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C,7.0132284,train |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=N2)cc1,5.6777806,train |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1C,7.5228786,train |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CC(F)(F)CN=C32)cc1,7.0,train |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1,6.8696661,train |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3nc(C)sc32)cc1,6.2006593,test |
| COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)n3nc(C)cc32)cc1,6.4948502,train |
| COc1ccc(C2(c3cccc(Br)c3)N=C(N)N3CC(F)(F)CN=C32)cc1,5.4699998,train |
| COc1ccc(C2(c3ccccc3)N=C(N)N(C)C2=O)cc1,5.5086384,train |
| COc1ccc(C2(c3csc(N)n3)CCCC2)cc1,4.6020598,train |
| COc1ccc(C2NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc3cccc2c3)cc1,5.5086384,train |
| COc1ccc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F,8.4436979,train |
| COc1ccc(CC(NC(C)=O)C(O)C[NH2+]C2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1OC,7.7399287,train |
| COc1ccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)cc1Br,5.5528421,train |
| COc1ccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)OC)cc1,6.8538718,train |
| COc1ccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(N(C)CC3CC3C)nc(N(C)S(C)(=O)=O)c2)OC)cc1,5.7447276,train |
| COc1ccc(Cc2cccc([C@@]3(c4ccccc4)[NH+]=C(N)N4CCCN=C43)c2)cc1,5.1487417,train |
| COc1ccc(F)c(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,7.221849,train |
| COc1ccc(F)c(-c2ccc3c(c2)C2(COC(N)=N2)c2cc(OC)ccc2O3)c1,6.1307683,train |
| COc1ccc(F)c(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1,7.54,train |
| COc1ccc(N(c2cccc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)cc1,7.9586072,train |
| COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C,4.3467875,train |
| COc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C,8.0,train |
| COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)C[C@@H](OC)C(N)=[NH+]2)cc1,5.4948502,test |
| COc1ccc([C@@]2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1,5.545155,train |
| COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)CCC(N)=[NH+]2)cc1,5.1023731,test |
| COc1ccc([C@H](Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F,5.4948502,train |
| COc1ccc([C@]2(C)CCSC(N)=N2)cc1,4.3851027,train |
| COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C,6.7695513,train |
| COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C,7.3979402,train |
| COc1ccc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1,7.5228786,train |
| COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)N3CCCN=C32)cc1,7.0,train |
| COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3nc(C)sc32)cc1,6.2006593,test |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)c(C)cc3F)ccc1O2,5.493495,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(C)cc3)ccc1O2,5.7495799,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3)ccc1O2,5.6946487,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(Cl)cc3F)ccc1O2,5.8068752,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(F)nc3)ccc1O2,6.0457573,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2,5.2958493,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(C)c3)ccc1O2,5.7772837,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3)ccc1O2,6.8860564,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(Cl)c3F)ccc1O2,5.9318142,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC(F)(F)F)c3)ccc1O2,5.5590911,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC)c3F)ccc1O2,6.0457573,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3)ccc1O2,5.9281182,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3C)ccc1O2,5.1536627,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccccc3Cl)ccc1O2,5.3115802,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2,6.09691,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccncc3)ccc1O2,5.4089355,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccncc3Cl)ccc1O2,5.6757174,train |
| COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2,6.9706163,train |
| COc1ccc2c(c1)[C@@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2,4.9829664,train |
| COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2,6.5528421,train |
| COc1ccc2c(ccn2CC(=O)NC(=[NH2+])NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1,6.3467875,train |
| COc1ccc2ccn(CC(=O)NC(=[NH2+])NCc3cc(Cl)c(NC(C)=O)c(Cl)c3)c2c1,6.6497521,train |
| COc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,4.8446641,train |
| COc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)n1,4.273273,test |
| COc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,7.167491,train |
| COc1cccc(-c2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)c1,6.5686364,train |
| COc1cccc(-c2cccc(C3(C)CCSC(N)=N3)c2)c1,5.6989698,test |
| COc1cccc(-c2cccc(C3(C)COCC(N)=N3)c2)c1,5.4948502,train |
| COc1cccc(-c2cccc(C3(C)CSCC(N)=N3)c2)c1,5.6989698,train |
| COc1cccc(-c2cccc(C3(C)N=C(C)C(N)=N3)c2)c1,5.4559321,train |
| COc1cccc(-c2cccc(C3(C)N=C(N)CCO3)c2)c1,5.0,train |
| COc1cccc(-c2cccc(C3(C)N=C(N)CCS3)c2)c1,6.2006593,test |
| COc1cccc(-c2cccc(C3(C)N=C(N)CN3C(C)=O)c2)c1,4.6989698,train |
| COc1cccc(-c2cccc(C3(C)N=C(N)CS3)c2)c1,5.1023731,train |
| COc1cccc(-c2cccc(C3(C4CCN(C(C)=O)CC4)N=C(C)C(N)=N3)c2)c1,6.09691,train |
| COc1cccc(-c2cccc(C3(C4CCOCC4)N=C(C)C(N)=N3)c2)c1,5.5228786,test |
| COc1cccc(-c2cccc(C3(c4ccccc4)NC(=[NH2+])N(C)C3=O)c2)c1,6.7212462,train |
| COc1cccc(-c2cccc(C3(c4ccncc4)N=C(C)C(N)=N3)c2)c1,6.7695513,test |
| COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)CS3)c2)c1,6.3010302,train |
| COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N(C)C3=O)c2)c1,7.5228786,train |
| COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)N4CCCN=C43)c2)c1F,7.0500002,train |
| COc1cccc(-c2cccc(C34CCCCC3OC(N)=N4)c2)c1,4.4202166,train |
| COc1cccc(-c2cccc(C34CCOCC3OC(N)=N4)c2)c1,4.4306259,train |
| COc1cccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)c1,5.4814858,train |
| COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1,6.6989698,train |
| COc1cccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)c1,5.3767509,train |
| COc1cccc(-c2cccc(CCc3cccc(N)n3)c2)c1,4.6020598,train |
| COc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1,5.3372421,train |
| COc1cccc(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1F,7.3899999,test |
| COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1,6.4202166,train |
| COc1cccc(C(=O)Nc2cccc(C3(C4CCCCC4)N=C(N)N(C)C3=O)c2)c1,5.8664613,train |
| COc1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1,5.4596705,train |
| COc1cccc(CN2CC(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(N(C)C)c3)NC2=O)c1,6.3477535,test |
| COc1cccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)OC)c1,5.0,train |
| COc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1,4.0030508,train |
| COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(C(C)C)C2=O)c1,6.7695513,train |
| COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC(C)C)C2=O)c1,7.0506101,train |
| COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(CC3CC3)(NC(C)=O)C2=O)c1,7.3372421,test |
| COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(C(C)C)C2=O)c1,7.1249385,train |
| COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(CCc2ccccc2)N2CCC(CC(C)C)C2=O)c1,7.6989698,train |
| COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1,7.1307683,train |
| COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cn(C(=O)N(C)CCC(C)C)c3ncccc23)c1,7.5528421,train |
| COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C(CCc2ccccc2)N2CCC(CC3CC3)(NC(C)=O)C2=O)c1,7.9586072,train |
| COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1,8.7447271,test |
| COc1cccc(C[NH2+]C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2=CN(CC(=O)OC(C)C)C(C)=C(C(C)=O)[C@H]2C)c1,4.5833597,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N/OCC(C)C)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1,6.6161847,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(C)S(C)(=O)=O)c2)c1,7.1191864,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1,8.0457573,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N3CCCCS3(=O)=O)c2)c1,7.4202166,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N(C)S(C)(=O)=O)c2)c1,6.7619538,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N3CCCCS3(=O)=O)c2)c1,6.368556,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1,8.0457573,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1,7.9208188,test |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N3CCCCS3(=O)=O)c2)c1,7.5086384,test |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(C)S(C)(=O)=O)c2)c1,6.9065785,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1,7.7695513,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N3CCCCS3(=O)=O)c2)c1,7.0457573,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N(C)S(C)(=O)=O)c2)c1,7.3665314,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N3CCCCS3(=O)=O)c2)c1,7.3665314,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1,7.124939,train |
| COc1cccc(C[NH2+]C[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(c3ccccc3)S(C)(=O)=O)c2)c1,7.9586072,train |
| COc1cccc(N(c2cccc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)C(=O)NC3CCCCC3)c2)S(C)(=O)=O)c1,7.7447276,train |
| COc1cccc(N2CC3C(=O)N(C)C(N)=NC3(c3cc(-c4cccc(C#N)c4)cs3)C2)n1,9.0,train |
| COc1cccc([C@@]2(c3ccccc3)[NH+]=C(N)N3CCCN=C32)c1,4.6925039,train |
| COc1ccccc1-c1ccc2c(c1)C1(CC(C)(C)O2)N=C(N)N(C)C1=O,5.7695513,train |
| COc1ccccc1-c1cccc(C2CC2C2(C)CC(=O)N(C)C(N)=N2)c1,5.124939,train |
| COc1ccccc1N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1)S(C)(=O)=O,6.8996296,train |
| COc1cccnc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1,7.0132284,train |
| COc1cccnc1N1CC2C(=O)N(C)C(N)=NC2(c2cc(-c3cccc(C#N)c3)cs2)C1,8.5228786,train |
| COc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)cn1,7.5686364,train |
| COc1cncc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)n1,4.8996296,train |
| COc1cncc(-c2cccc(C3(c4ccc(OC(F)F)cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1,7.8600001,train |
| COc1cncc(-c2cccc(C3(c4ccsc4)N=C(N)N(C)C3=O)c2)c1,7.3979402,train |
| COc1cncc(-c2cccc(CNc3cccnc3N)c2)c1,4.3979402,train |
| COc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1,6.2839966,train |
| CS(=O)(=O)N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1)c1ccccn1,6.5376019,test |
| CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)c1,7.8860564,train |
| CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(C2CCCC2)c1,8.3979397,test |
| CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1,8.2218485,test |
| CS(=O)(=O)N(c1ccccc1)c1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)ccn1,7.8239088,train |
| CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)c1,6.3565474,test |
| CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCCCC2)c1,6.6143937,test |
| CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,7.6382723,train |
| CS(=O)(=O)N(c1ccccc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)n1,5.4400935,test |
| CS(=O)(=O)N(c1ccccc1)c1ccnc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,5.3400836,train |
| CS(=O)(=O)N(c1ccccc1)c1cncc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,7.6777806,test |
| CS(=O)(=O)N(c1cccnc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,7.6020598,train |
| CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1,6.6777806,train |
| CS(=O)(=O)c1ccc(-c2ccccc2C2C[NH2+]CC2C(=O)N2CCOCC2c2ccccc2)cc1,5.3979402,test |
| CSC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1,7.6197886,train |
| CSc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,4.8268137,train |
| CSc1cccc(-c2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)c1,6.4634414,train |
| C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)([NH3+])Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,7.9208188,test |
| C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1,7.8239088,test |
| C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2[NH2+]C(C)(C)N(C)C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,7.1487417,test |
| C[C@@H](NC(=O)c1cc(C(=O)OC[C@@]([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,6.6989698,train |
| C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1,7.5686364,train |
| C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1,5.8538718,test |
| C[C@@H](O)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1,7.6989698,train |
| C[C@@H](Oc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N)C(F)(F)F,8.5228786,train |
| C[C@@H]1CCc2cccc(c2)C[C@@](C)([NH3+])C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1,5.7447276,train |
| C[C@@]1([NH3+])Cc2cccc(c2)CC[C@H](c2ccccc2)NC(=O)c2cc(cc(-c3ccccc3C#N)c2)COC1=O,7.5686364,train |
| C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CCOC(N)=N1,7.2923999,train |
| C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1,7.9208188,train |
| C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[C@H](C(F)(F)F)OC(N)=N1,6.1101384,train |
| C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H]2C[C@@H]2C(N)=[NH+]1,7.0177288,test |
| C[C@@]1(c2cccc(-c3cccnc3)c2)N=C(c2ccccc2)C(N)=[NH+]1,4.0,test |
| C[C@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1,7.8239088,train |
| C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F,7.6382723,train |
| C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1F,7.5528421,train |
| C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@H]1F,6.3615108,train |
| C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H](C(F)(F)F)[C@@H]1F,7.3979402,train |
| C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H](C(F)(F)F)[C@@H]1F,7.8860564,train |
| C[C@]1(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C(N)CCO1,5.2006593,test |
| C[N@@H+](Cc1cccc(CCc2cccnc2N)c1)Cc1ccco1,3.6020601,test |
| C[NH+](C)CC(=O)Nc1ccc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc1F,7.2146702,train |
| C[NH+]1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1,7.4948502,test |
| C[NH+]1CCC(NC(=O)CCCn2c(N)nc3cc(Cl)ccc32)CC1,3.4881167,train |
| C[NH2+]C(CO)(COC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1,4.0,train |
| Cc1c(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cccc1N(c1ccccc1)S(C)(=O)=O,7.5850267,train |
| Cc1cc(C)n(COC(=O)NC(CS(C)(=O)=O)C(=O)NC(CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCC(C)C)C(C)C)n1,9.5228786,test |
| Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c(Cl)s1,6.3279023,train |
| Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C(C)C)n1,6.5228786,train |
| Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1,6.8538718,train |
| Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)n1,5.8601208,train |
| Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O,7.2160964,train |
| Cc1cc(C2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O,8.2160969,train |
| Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(C2(C)N=C(N)OCC2(F)F)c1,7.7695513,train |
| Cc1cc([C@]2(c3ccc(F)c(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F,7.6989698,train |
| Cc1cc([C@]2(c3ccc(F)c(C#CCF)c3)N=C(N)N(C)C2=O)ccc1OC(F)F,7.6989698,train |
| Cc1cc([C@]2(c3ccc(F)c(OCC(F)F)c3)N=C(N)N(C)C2=O)ccc1OC(F)F,7.154902,train |
| Cc1cc([C@]2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccn1,7.0,train |
| Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C)n1,6.8538718,train |
| Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)ccn1,7.09691,train |
| Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F,7.6575775,train |
| Cc1cc([C@]2(c3ccccc3)N=C(N)N(C)C2=O)ccc1OC(F)F,7.09691,train |
| Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)COC/C=C/CCNC2=O,6.3010302,train |
| Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COC/C=C/CCNC2=O,5.0,train |
| Cc1cc2cc(c1)C(=O)N[C@H](c1ccccc1)C/C=C/COCC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,5.309804,train |
| Cc1cc2cc(c1)[C@@H](O)[NH2+][C@@H](c1ccccc1)C/C=C/COC[C@@H]([C@H](O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,7.1079054,test |
| Cc1cc2cc(n1)NCCCCOc1cccc(c1)CC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,7.5686364,test |
| Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C(C)c1cccc(C(C)C)c1)NC2=O,7.0809221,train |
| Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]C1(c3cccc(C(C)C)c3)CC1)NC2=O,7.7695513,train |
| Cc1cc2cc(n1)OCCCCOc1cccc(c1)CC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O,7.3767509,train |
| Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)cc1,3.924453,train |
| Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1,3.782516,train |
| Cc1ccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)cc1N(c1ccccc1)S(C)(=O)=O,6.031517,train |
| Cc1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)nc1,7.0604806,train |
| Cc1ccc(C(=O)Nc2ccc3c(c2)C2(CC(C)(C)O3)N=C(N)N(C)C2=O)o1,6.6382723,train |
| Cc1ccc(C)c(OCC(O)C[NH+]2CCOCC2)c1,2.6989701,test |
| Cc1ccc(N(c2ccccc2)S(C)(=O)=O)cc1C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1,5.4596705,train |
| Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1NS(C)(=O)=O,4.6197886,train |
| Cc1ccc2c(c1)CC(C)(C)N=C2NC(Cc1ccccc1)C(=O)[O-],5.2668028,train |
| Cc1ccc2c(n1)CCCC21C[NH2+]CC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1,7.4436975,train |
| Cc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1,4.767004,train |
| Cc1cccc(Cc2cc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)C)c4)C3O)ccc2O)c1,5.2076082,train |
| Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1,4.4045038,train |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C(=O)NCC3CCCCC3)C(C)C)cc2c1,7.5686364,train |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCC3CCCCC3)cc2c1,8.6020603,train |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCC3CCOCC3)cc2c1,8.0,train |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1,9.1870871,train |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3ccccc3)cc2c1,7.6989698,train |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cccnc3)cc2c1,7.0555172,train |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cnccn3)cc2c1,7.3010302,train |
| Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NCc3cncs3)cc2c1,7.5086384,test |
| Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)N(C)C3CCCCC3)cc2c1,5.2839966,train |
| Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC3CCCCC3)cc2c1,7.1307683,train |
| Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCC3CCCCC3)cc2c1,7.4685211,train |
| Cc1ccccc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)N[C@@H]3CCOC(C)(C)C3)cc2c1,9.1549015,test |
| Cc1cccnc1-c1ccc2nc(N)c(CC(C)C(=O)NCCC(C)(C)C)cc2c1,7.7958798,train |
| Cc1ccnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)n1,3.6020601,train |
| Cc1ccoc1C(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1,7.3979402,train |
| Cc1cnc(C(=O)Nc2cccc(C3(C)N=C(N)CN(C)C3=O)c2)cn1,5.1500282,test |
| Cc1csc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1,4.294992,train |
| Cc1nc(C(=O)Nc2cccc(C34CCOCC3OC(N)=N4)c2)co1,4.4179368,test |
| Cc1nnc(C(Cc2ccccc2)NC2=NC(C)(C)Cc3cc(Cl)ccc32)o1,3.4689045,train |
| Cc1sccc1C1(c2cccc(-c3cncnc3)c2)N=C(N)N(C)C1=O,6.4317985,train |
| Cn1c(N)nc(C2CC2c2ccc(-c3cccc(C(N)=O)c3)cc2)cc1=O,4.2225733,train |
| Cn1c(N)nc(C2CC2c2ccc(-c3cccc(CC#N)c3)cc2)cc1=O,4.6861329,train |
| Cn1c(N)nc(C2CC2c2ccc(-c3cccc(CCO)c3)cc2)cc1=O,4.6108341,train |
| Cn1c(N)nc(C2CC2c2ccc(-c3cccc(OCC4CC4)c3)cc2)cc1=O,4.4672456,train |
| Cn1c(N)nc(C2CC2c2ccc(-c3ccccc3)cc2)cc1=O,4.5917602,train |
| Cn1c(N)nc(C2CC2c2ccc(-c3ccco3)cc2)cc1=O,4.2291479,test |
| Cn1c(N)nc(C2CC2c2ccc(-c3cccs3)cc2)cc1=O,4.850781,train |
| Cn1c(N)nc(C2CC2c2ccc(-c3ccsc3)cc2)cc1=O,4.3325472,test |
| Cn1c(N)nc(C2CC2c2cccc(-c3ccccc3)c2)cc1=O,2.7332981,train |
| Cn1c(N)nc(C2CC2c2cccc(Br)c2)cc1=O,2.9531147,train |
| Cn1c(N)nc(CCc2ccc(-c3ccccc3)cc2)cc1=O,3.6989701,test |
| Cn1c(N)nc(CCc2cccc(-c3ccccc3)c2)cc1=O,5.1870866,train |
| Cn1c(N)nc(CCc2cccc(Br)c2)cc1=O,4.7033348,train |
| Cn1c(N)nc(CCc2ccccc2)cc1=O,3.7670038,train |
| Cn1c(N)nc([C@H]2C[C@H]2c2ccccc2)cc1=O,3.2083094,train |
| Cn1cc(-c2cscc2CC(NC2=NC(C)(C)Cc3cc(Cl)ccc32)C(=O)[O-])cn1,5.9625735,train |
| Cn1cc(Cl)c(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)n1,6.821023,train |
| Cn1ccc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)n1,6.3506651,train |
| Fc1ccc(CC2CC[NH2+]CC2)cc1,3.3010299,test |
| N#CC1(OC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)CCCCC1,4.5951662,train |
| N#CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1,6.3767509,train |
| N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)nc1,7.309804,train |
| N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)nc1,7.1135092,train |
| N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)CCOC(N)=N3)c2)nc1,7.2676063,train |
| N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1,7.7212462,train |
| N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1,4.91364,train |
| N#Cc1ccc(COC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br,5.2034259,train |
| N#Cc1cccc(-c2cccc(C34CCCCC3OC(N)=N4)c2)c1,4.4685211,train |
| N#Cc1cccc(-c2cccc(C34CCOCC3OC(N)=N4)c2)c1,4.3334818,train |
| N#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1,6.5968795,train |
| NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1,6.221849,test |
| NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1,5.4317985,test |
| NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12,7.5228786,train |
| NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCC(F)(F)CN12,7.52,train |
| NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)CO1,5.9172144,train |
| NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12,7.6300001,train |
| NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(C#COCCCF)c2)C2=NCC(F)(F)CN12,7.23,train |
| NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21,6.6179829,train |
| NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2ccccc21,6.8728952,train |
| NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21,7.0634861,train |
| NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CC1CCC(C(=O)[O-])CC1,6.4089355,test |
| NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CC1CCCO1,5.9829664,test |
| NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1CCCCCC(=O)[O-],6.0222764,train |
| NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1Cc1cc(F)cc(F)c1,5.9665761,train |
| NC1=NC(c2ccccc2)(C2CCCCC2)C(=O)N1Cc1ccccc1,5.9065785,train |
| NC1=NC(c2ccnc(C(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cc(F)cc(F)c21,7.4412913,train |
| NC1=NC(c2ccnc(C(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21,7.4546928,train |
| NC1=NC(c2ccncc2)(c2cccc(-c3cccnc3)c2)C2=NCCCN12,6.5799999,test |
| NC1=NC(c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21,6.8632793,train |
| NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12,6.9699998,test |
| NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21,6.9065785,train |
| NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21,6.3010302,train |
| NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CO1,4.9673815,test |
| NC1=NC2(CCc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CS1,5.3979402,test |
| NC1=NC2(c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)CC2COC1,7.5686364,test |
| NC1=NC2(c3cccc(-c4cc(F)cc(Cl)c4)c3)CCCCC2O1,4.5751185,train |
| NC1=NC2(c3cccc(-c4cc(F)cc(Cl)c4)c3)CCOCC2O1,4.8827286,train |
| NC1=NC2(c3cccc(-c4cccnc4F)c3)CCCCC2O1,4.3306832,train |
| NC1=NC2(c3cccc(-c4cncc(Cl)c4)c3)CCOCC2O1,4.3391347,test |
| NC1=NC2(c3cccc(-c4cncnc4)c3)CCCCC2O1,4.4522252,train |
| NC1=NC2(c3cccc(Br)c3)CCCCC2O1,3.6989701,test |
| NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CCS1,4.3851027,train |
| NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CC2CS1,6.1191864,test |
| NC1=NC2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)CCOCC2O1,5.4814858,train |
| NC1=NC2(c3cccc(NC(=O)c4ccc(F)cn4)c3)CCOCC2O1,4.5638375,train |
| NC1=NC2(c3cccc(NC(=O)c4ccccn4)c3)CCCCC2O1,3.6989701,test |
| NC1=NC2(c3cccc(NC(=O)c4ccccn4)c3)CCOCC2O1,3.6989701,train |
| NC1=N[C@@]2(c3cccc(-c4cncc(Cl)c4)c3)CCCC[C@H]2O1,4.9281178,train |
| NC1=N[C@@]2(c3cccc(-c4cncnc4)c3)CCOC[C@H]2O1,4.0030508,test |
| NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN21,7.09691,test |
| NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN21,7.221849,train |
| NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCN21,7.09691,train |
| NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21,7.4685211,train |
| NC1=[NH+]C(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCO3)C2=NCCCN21,6.7958798,train |
| NC1=[NH+]C(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,7.5833597,train |
| NC1=[NH+]C(c2ccccc2)(c2cccc(C(F)(F)F)c2)C2=NCCCN21,4.6595559,train |
| NC1=[NH+]C(c2ccccc2)(c2cccc(Cc3ccc(F)cc3)c2)C2=NCCCN21,5.0861859,train |
| NC1=[NH+]C(c2ccccc2)(c2ccccc2)C2=NCCCN21,4.4202166,train |
| NC1=[NH+][C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN21,6.4317985,train |
| NC1=[NH+][C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21,6.1023731,train |
| NC1=[NH+][C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OC(F)(F)O3)C2=NCCCN21,6.1307683,train |
| NC1=[NH+][C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCCO3)C2=NCCCN21,6.7212462,test |
| NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCCN21,6.8860564,train |
| NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN21,7.6989698,train |
| NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(Br)c2)C2=NCCCN21,5.5850267,train |
| NC1=[NH+][C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN21,6.6777806,test |
| NC1=[NH+][C@](c2ccccc2)(c2cccc(Cc3ccccc3)c2)C2=NCCCN21,5.2757239,train |
| NC1=[NH+][C@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21,6.7033348,train |
| Nc1c(F)cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(OC(F)(F)F)c3)C2O)cc1OC(C(F)(F)F)C(F)(F)F,7.3565474,train |
| Nc1c(F)cc(CC2CS(=O)(=O)CC([NH3+])C2O)cc1OC(C(F)(F)F)C(F)(F)F,5.0,train |
| Nc1ccc2cc(-c3ccsc3)ccc2n1,4.4111681,train |
| Nc1ccc2ccccc2n1,3.0,test |
| Nc1cccc(CCc2ccc3cc[nH]c3c2)n1,4.0268722,test |
| Nc1cccc(Cn2c(-c3ccc(Nc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1,6.0087738,test |
| Nc1cccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)ccc2-c2ccccc2Cl)n1,6.070581,test |
| Nc1cccc(Cn2c(-c3ccc(Oc4ccccn4)cc3)ccc2-c2ccccc2Cl)n1,6.0915151,test |
| Nc1cccc(Cn2c(-c3ccc(Oc4cccnc4)cc3)ccc2-c2ccccc2Cl)n1,6.3872161,test |
| Nc1cccc(Cn2c(-c3ccc(Oc4cccnn4)cc3)ccc2-c2ccccc2Cl)n1,6.3872161,train |
| Nc1cccc(Cn2c(-c3ccc(Oc4ccncc4)cc3)ccc2-c2ccccc2Cl)n1,6.2291479,test |
| Nc1cccc(Cn2c(-c3ccc(Oc4cnccn4)cc3)ccc2-c2ccccc2Cl)n1,6.3372421,test |
| Nc1cccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)n1,7.0,train |
| Nc1cccc(Cn2c(-c3ccc(Oc4nccs4)cc3)ccc2-c2ccccc2Cl)n1,6.5376019,test |
| Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)n1,5.9208188,train |
| Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)n1,5.4685211,train |
| Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)n1,5.2839966,train |
| Nc1nc(C2(c3ccc(Cl)cc3)CCCC2)cs1,4.4202166,train |
| Nc1nc(C2(c3ccccc3)CCCC2)cs1,3.6635404,train |
| Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1,3.8860567,train |
| Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO,7.154902,train |
| Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1OCCO,7.3979402,train |
| Nc1nc2cc(Cl)ccc2[nH]1,3.1360826,train |
| Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CC1,2.5445461,test |
| Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC1CCCCC1,4.0809221,train |
| Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCCC1CC[NH2+]C1,3.352617,test |
| Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCC[NH+]1CCOCC1,3.0824945,train |
| Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1cccc(F)c1,3.6038005,train |
| Nc1nc2cc(Cl)ccc2n1CCCC(=O)NCc1ccccn1,3.3705904,test |
| Nc1nc2cc(Cl)ccc2n1CCCO,3.1135092,train |
| Nc1nc2ccccc2cc1CCC(=O)NCC1CCCCC1,4.8477116,test |
| Nc1nc2ccccc2nc1N1CCCC1,3.0604808,train |
| Nc1nccc2ccccc12,3.0,train |
| Nc1ncccc1CCc1cccc(Cl)c1,3.0,test |
| Nc1ncccc1NCc1cc(-c2ccc3cc[nH]c3c2)ccc1OCc1ccccn1,5.3767509,test |
| Nc1ncccc1NCc1cccc(-c2ccc3cc[nH]c3c2)c1,5.0409584,test |
| Nc1ncccc1NCc1cccc(-c2cccnc2)c1,4.0,train |
| Nc1ncccc1NCc1ccccc1,3.5086384,test |
| O=C(C1C[NH2+]CC12CCCc1cc(Br)ccc12)N1CCC(c2ccccc2)CC1C1CCCCC1,7.6197886,train |
| O=C(C1C[NH2+]CC12CCCc1cc(Br)ccc12)N1CCC(c2ccccc2)CC1c1ccccc1,7.154902,train |
| O=C(C1C[NH2+]CC12CCCc1ccccc12)N1CCC(c2ccccc2)CC1,5.3979402,train |
| O=C(C1C[NH2+]CC12CCCc1nc(Cl)ccc12)N1CCC(c2ccccc2)CC1C1CCCCC1,7.5376019,train |
| O=C(C1C[NH2+]CC1c1ccccc1)N1CCC(c2ccccc2)CC1,4.7212462,train |
| O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCC(c2ccccc2)CC1,4.7212462,train |
| O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCC(c2ccccc2)CC1c1ccccc1,6.221849,train |
| O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1,4.2441254,test |
| O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1,4.3279023,train |
| O=C(NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cccc(N2c3ccccc3OS2(=O)=O)c1,6.0409584,test |
| O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1,7.1191864,train |
| O=C(OC1CCOCC1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12,3.9430952,test |
| O=C(OCc1ccc(Br)cc1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12,4.5301781,train |
| O=C(OCc1ccccc1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12,4.067019,train |
| O=C(O[C@H]1CCS(=O)(=O)c2ccc(Br)cc21)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12,5.3979402,train |
| O=C(O[C@H]1CCSc2ccc(Br)cc21)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12,4.6458917,test |
| O=C([C@@H]1C[NH2+]C[C@]12CCCc1ccccc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1,6.8239088,train |
| O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2cc(Cl)cc(Cl)c2)C1,5.3767509,train |
| O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2ccccc2)C1,4.1804562,train |
| O=S1(=O)C[C@@H](Cc2ccc(O)c(Br)c2)[C@H](O)[C@@H]([NH2+]Cc2cccc(C3CC3)c2)C1,6.0222764,test |
| [NH2+]=C(NCc1cc(Cl)cc(Cl)c1)NC(=O)Cn1ccc2ccccc21,5.057992,train |
| [NH3+]C1CS(=O)(=O)CC(Cc2ccc(O)c(Br)c2)C1O,4.0,train |
| [NH3+]CCc1ccc(O)c(C2CCCCC2)c1,3.6575773,test |
| [NH3+]CCc1ccc(O)cc1,2.6989701,train |
|
|
