| smiles,value,split |
| C#CC#CC/C=C\CCCCC/C=C/C(=O)NCC(C)CC,-4.4299998,train |
| C#CC#CC/C=C\CCCCCC(C)=O,-4.492425,train |
| C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@]21C,-4.561461,train |
| C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,-4.8400002,train |
| C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,-4.4699998,train |
| C/C=C(/C)C(=O)O[C@@H]([C@@H](O)c1cc2ccc(=O)oc2cc1OC)C(C)(C)O,-4.8499289,train |
| C/C=C(/C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@H](O)C(C)(C)O,-4.8123703,train |
| C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,-4.579999900000002,test |
| C/C=C/C#CCC/C=C\C=C\C(=O)NCC(C)C,-4.0,train |
| C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@@H]1C(N)=O,-5.4224062,train |
| C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c(O)c(OC)c1)O2,-5.3400002,test |
| C/C=C\C#C/C=C/C(O)CCCCCC(C)=O,-4.3099017,train |
| C/C=C\C#CC/C=C\CCCCCC(C)=O,-5.0,train |
| C/C=C\C#CCC/C=C\C=C\C(=O)NCC(C)C,-3.8599999,train |
| C/C=C\C=C/CC/C=C/C=C/C(=O)NCC(C)C,-4.2441254,train |
| C/N=C(\NC#N)NCCSCc1[nH]cnc1C,-5.9000001,train |
| C/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1,-5.7693943999999995,train |
| C=C(C)C(COc1c2occc2cc2ccc(=O)oc12)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12,-4.48,test |
| C=C(C)CNc1ccc(C(C)C(=O)O)cc1,-4.3400002,train |
| C=C(c1ccccc1)C1OCC(N)CO1,-4.9913998,train |
| C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1,-5.0498786,train |
| C=C(c1ccccc1)[C@H]1OC[C@@H](N)[C@H](C)O1,-4.9880071,train |
| C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1,-5.050365900000001,train |
| C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,-4.329999900000002,test |
| C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)OC5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CCC[C@@]4(C)C2CC(O[C@H]2O[C@@H](CO)[C@H](O)C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1C3,-6.9593034,test |
| C=C1NC(N)=Nc2c1ncn2COCCOC(=O)CC[C@@H](N)C(=O)O,-5.8099999,train |
| C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@@H](C)N,-5.6900001,train |
| C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)C(C)C,-5.3499999,train |
| C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO,-5.329999900000002,train |
| C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)[C@H](C)CC,-5.6799998,train |
| C=CC(N)=O,-4.5693183,train |
| C=CC1=C(C)/C(=C\C2=NC(=C\c3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)/C(CCC(=O)O)=C2C)NC1=O,-5.6290045,test |
| C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)NCCS(=O)(=O)O)c(CCC(=O)NCCS(=O)(=O)O)c2C)NC1=O,-6.0594678,train |
| C=CC1=C(C)/C(=C\c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O,-6.1314831,train |
| C=CCC(N)c1ccccc1-c1noc2ccccc12,-4.869999900000002,train |
| C=CCNC(=O)C(=O)C(CCC)NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC(C(=O)C(C)C)C(C)C)C(C)(C)C)C2(C)C,-5.29,train |
| C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2,-5.0300002,test |
| C=CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.6900001,train |
| C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1,-4.1920457,train |
| C=CCOc1ccccc1OC[C@@H](CNC(C)C)OC(=O)C1CC1,-4.545000099999998,train |
| C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,-5.1500001,test |
| C=CCc1cc(OC)c(OC(C)C(O)c2cc(O)cc(OC)c2)c(OC)c1,-4.6500001,train |
| C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,-4.5500002,train |
| C=CCc1cc(OC)c(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1,-4.5100002,train |
| C=CCc1cc(OC)c(OC(C)C(O)c2ccc(OC)c(OC)c2)c(OC)c1,-4.619999900000002,train |
| C=CCc1cc(OC)c(OC(C)C(OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1,-4.5900002,train |
| C=CCc1cc(OC)c(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1,-4.73,train |
| C=CCc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1,-4.1507826,train |
| C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,-4.5008955,train |
| C=C[C@H]1CN2CC[C@H]1C[C@@H]2C(O)c1ccnc2ccc(OC)cc12,-4.6799998,train |
| C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,-4.6900001,train |
| CC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,-5.1687455,train |
| CC(=O)C(NC(=O)CN)c1ccc(O)cc1,-5.2800002,train |
| CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,-4.1799998,train |
| CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O,-4.6937804000000005,train |
| CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,-4.7538648,train |
| CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,-4.9299998,train |
| CC(=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,-5.619999900000002,train |
| CC(=O)NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1ccccc1,-6.630000099999998,train |
| CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C)C(N)=O,-7.4981046,train |
| CC(=O)NC(O)CNc1ccc(C(C)=O)cc1,-5.2199998,train |
| CC(=O)NCC(=O)NCCc1ccccc1,-4.6597776,train |
| CC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O,-6.5900002,train |
| CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O,-7.0100002,train |
| CC(=O)NCC1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)O1,-4.7199998,train |
| CC(=O)NCC1CN(c2cc(F)c(-c3ccncc3)c(F)c2)C(=O)O1,-4.29,train |
| CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1,-4.5900002,train |
| CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)S(=O)N1C,-5.119999900000002,test |
| CC(=O)NCC1CN(c2ccc(C(C)O)cc2)C(=O)N1,-5.6999998,train |
| CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C#N)nc3)c(F)c2)C(=O)O1,-4.3783755,test |
| CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC/C(C)=N\O)s3)c(F)c2)C(=O)O1,-5.250906,train |
| CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,-4.6788902000000006,train |
| CC(=O)N[C@@H](C(=O)NCCc1ccccc1)C(C)C,-4.4610906,train |
| CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O,-7.29,train |
| CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O,-7.309999900000001,train |
| CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O,-4.922927400000002,train |
| CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O,-5.3484769,train |
| CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-5.764868700000001,train |
| CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O,-5.6994848,train |
| CC(=O)N[C@@H](Cc1ccccc1)C(N)=O,-5.10009,train |
| CC(=O)N[C@H](C)C(=O)NCCc1ccccc1,-4.6095328,train |
| CC(=O)N[C@H](CC(C)C)C(=O)NCCc1ccccc1,-4.513246499999998,train |
| CC(=O)N[C@H](CC1CCCCC1)C(=O)NCCc1ccccc1,-4.351765599999999,train |
| CC(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O,-5.0900002,train |
| CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1,-4.4210458,train |
| CC(=O)Nc1ccc(O)cc1,-4.4400001,train |
| CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1,-4.5100002,test |
| CC(=O)c1ccc(N2CC(CN)OC2=O)cc1,-4.8499999,train |
| CC(=O)c1ccc(N2CC(CO)OC2=O)cc1,-4.1799998,train |
| CC(=O)c1ccc2c(c1)N1C(=O)OCC1CC2,-4.0100002,test |
| CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1,-4.9586072,train |
| CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C,-5.221849,train |
| CC(=S)NC[C@H]1CN(c2ccc(-c3nnc(CN)s3)c(F)c2)C(=O)O1,-4.8219547,train |
| CC(=S)NC[C@H]1CN(c2ccc(-c3nnc(CNS(C)(=O)=O)s3)c(F)c2)C(=O)O1,-5.619894,train |
| CC(=S)NC[C@H]1CN(c2ccc(N3CCCS(=O)(=O)CC3)c(F)c2)C(=O)O1,-4.6391363,train |
| CC(=S)NC[C@H]1CN(c2ccc(N3CCCS(=O)CC3)c(F)c2)C(=O)O1,-5.338621099999999,train |
| CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,-4.3499999,test |
| CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,-4.3899999,test |
| CC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(C3CC(=O)N(C)C(=O)N3C)CC1)c1ccccc1CO2,-5.7199998,train |
| CC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2,-5.1599998,train |
| CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,-6.5100002,train |
| CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1,-4.4400001,test |
| CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F,-4.059999899999998,train |
| CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,-6.2800002,train |
| CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1CC(OC(=O)CCCCC1SCC2NC(=O)NC21)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,-6.4094677,test |
| CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,-5.6900001,test |
| CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,-6.2600002,train |
| CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,-5.8616972,train |
| CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,-4.9684534000000005,test |
| CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,-5.4109998,test |
| CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@H](O)C1CC1,-6.1300907,test |
| CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,-5.2600002,train |
| CC(C)(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1,-5.1295056,train |
| CC(C)(C)c1cccc(NC(=O)c2nscc2NCc2ccncc2)c1,-5.2516832,train |
| CC(C)(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1,-5.3665314,train |
| CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1,-5.3289509000000015,test |
| CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.79,train |
| CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)C5C(C)(C)[C@@H](O)CCC56CC46CC[C@]23C)O1,-4.5,test |
| CC(C)=CC(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C,-4.9204097,test |
| CC(C)=CCC[C@](C)(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,-6.5883503,test |
| CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-6.080461,train |
| CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,-5.6697760000000015,train |
| CC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-5.29,train |
| CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(=O)C(F)(F)C(F)(F)F,-4.517849900000001,train |
| CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)C(F)(F)F,-5.098455,train |
| CC(C)CC(N)C(=O)NCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-5.4206805000000005,train |
| CC(C)CC(NC(=O)CN)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-5.2006745,train |
| CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.7199998,train |
| CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@@]4(C)C3[C@@H](O)C[C@]12C,-4.9000001,train |
| CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccn21,-4.9593034000000005,test |
| CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1,-5.0,test |
| CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1,-4.6197886,test |
| CC(C)COC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1,-5.1224694,train |
| CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCCCc1ccccc1,-5.1500001,test |
| CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C,-4.1799998,train |
| CC(C)C[C@H]1NC(=O)[C@@H](CC2CCCCC2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O,-6.4699998,test |
| CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O,-5.880000099999998,test |
| CC(C)NCC(COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1,-4.1300812,train |
| CC(C)NCC(COc1cccc2ccccc12)OC(=O)C1CC1,-4.1608586,train |
| CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,-4.3156309,train |
| CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,-4.7600002,train |
| CC(C)NCC(O)COc1ccc(NC=O)cc1,-5.4279842,train |
| CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1,-4.8099999,train |
| CC(C)NC[C@H](COc1ccc(CCOCC2CC2)cc1)OC(=O)C1CC1,-4.52,train |
| CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1,-4.5100002,train |
| CC(C)NS(=O)(=O)n1c(N)nc2ccc(C(C(N)=O)c3cc(F)ccc3F)cc21,-4.5388007,train |
| CC(C)NS(=O)(=O)n1c(N)nc2ccc(C(C(N)=O)c3cccc(F)c3)cc21,-4.331273599999999,train |
| CC(C)OC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C,-5.170000099999998,train |
| CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3c(F)c(F)c(F)c(F)c3F)cc21,-4.1999998,train |
| CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3c(F)c(F)cc(F)c3F)cc21,-4.1999998,train |
| CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3cc(F)c(F)c(F)c3)cc21,-4.329999900000002,train |
| CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccc(F)c(F)c3F)cc21,-4.329999900000002,train |
| CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21,-4.54,train |
| CC(C)[C@@H](C(=O)N[C@H](C)Cc1ccc(O)c(C(C)(C)C)c1)N(C)C(=O)[C@@H](N)Cc1ccccc1,-4.9186072,test |
| CC(C)[C@H](N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-6.0100002,train |
| CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O,-5.23,train |
| CC(C)[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1,-5.0478787,train |
| CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1,-5.0,train |
| CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(=O)NCC(F)(F)F,-5.54,train |
| CC(C)[C@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(=O)NCCF,-5.8000002,train |
| CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,-5.3099999,train |
| CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O,-5.309804,train |
| CC(C)c1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1,-5.0886235,train |
| CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,-5.6999998,test |
| CC(C)n1c(N)nc2ccc(C(C(N)=O)c3cccc(F)c3F)cc21,-5.187450900000001,train |
| CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,-4.895062,train |
| CC(CN1c2ccccc2Sc2ccccc21)N(C)C,-3.7777722,train |
| CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,-5.1684265,test |
| CC(NC(=O)C(N)CC(N)=O)C(N)=O,-6.5885487000000005,train |
| CC(NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(=O)O,-5.6912522,train |
| CC(NC(=O)[C@@H](N)COCc1ccccc1)C(=O)O,-5.9906998,train |
| CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,-3.9519544,train |
| CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,-4.6599998,test |
| CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C,-4.5093193,train |
| CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,-4.3221111,test |
| CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1,-4.6999998,train |
| CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1O,-4.8899999,train |
| CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,-5.489058,train |
| CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,-6.0700002,train |
| CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,-6.0250001,train |
| CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,-6.1524997,train |
| CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,-5.6999998,train |
| CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O,-5.8697934,train |
| CC1(C)S[C@]2(C)[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,-6.1023731,train |
| CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,-6.3600001,train |
| CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@H]2SC1,-5.6925039,test |
| CC1=C[C@@H]2O[C@@H]3[C@@H](O)C[C@@](C)([C@]2(CO)[C@@H](O)C1=O)[C@]31CO1,-5.3005152,test |
| CC1CCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)OC1,-4.98,test |
| CC1CCC(O)CCC/C=C/c2cc(O)cc(O)c2C(=O)OC1,-5.27,test |
| CC1CCC(O)CCCCCc2cc(O)cc(O)c2C(=O)OC1,-4.8200002,test |
| CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,-5.4000001,train |
| CC1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,-6.8762317,train |
| CC1CCN(C(=O)CC(Cc2cccc(N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,-4.997839,train |
| CC1CN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC(C)N1,-5.9593034000000005,train |
| CC1NC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,-7.0307584,test |
| CC1OC(O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C(O)C(O)C1O,-6.2299852,train |
| CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,-4.6599998,train |
| CCC(=O)NC[C@H]1CN(c2ccc(-c3nncs3)c(F)c2)C(=O)O1,-4.4308991,train |
| CCC(=O)NC[C@H]1CN(c2ccc(-n3cc(C#N)cn3)c(F)c2)C(=O)O1,-4.3099999,train |
| CCC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,-5.2198415,train |
| CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1,-4.7423639,train |
| CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C=O)CC3)c(F)c2)C(=O)O1,-4.4579659000000005,train |
| CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,-4.3899999,test |
| CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21,-5.170000099999998,train |
| CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,-4.8400002,train |
| CCC(C)C(=O)O[C@@H]1C[C@@H](O)C=C2C=C[C@@H](C)[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]21,-5.869999900000002,train |
| CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-5.5908804000000005,train |
| CCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C,-4.6989698,train |
| CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,-4.630000099999998,train |
| CCCC(CCC)C(=O)O,-4.3200002,train |
| CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)O)C(C)C,-6.2600002,test |
| CCCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)O)c(F)c1,-5.1999998,test |
| CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1,-5.29,train |
| CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1,-4.8498521,train |
| CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1,-4.7399998,train |
| CCCCCCC(N)C(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-6.222376799999998,train |
| CCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1O[C@H](C(N)=O)[C@@H](O)C(O)C1O,-5.79,test |
| CCCCCCC(N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-5.4504986,train |
| CCCCCCCC/C=C\CCCCCCCC(=O)OCC/C=C/c1ccc(OC)c(OC)c1,-5.0101638,train |
| CCCCCCCCCC(=O)N1CCNCC1,-3.8199999,test |
| CCCCCCCCCC(=O)NN,-4.1199999,train |
| CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1,-5.46,train |
| CCCCCCCCCC(=O)O,-4.6799998,train |
| CCCCCCCCCC(=O)OC,-3.51,train |
| CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1,-5.3200002,train |
| CCCCCCCCOC(=O)c1ccc(O)cc1,-4.880000099999998,train |
| CCCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O,-5.9699998,train |
| CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,-5.140130999999999,train |
| CCCCCOc1cccc(NC(=O)OCCN2CCCC2)c1,-4.77,train |
| CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1,-5.6788902000000006,train |
| CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OCc4oc(=O)oc4C)CC3)CC2=O)cc1,-4.3499999,test |
| CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1,-5.79,train |
| CCCCOC(=O)COc1ccc(C(=O)CNC(=O)c2cc3c(s2)CCNC3)cc1OCC(=O)OCCCC,-5.1011863,train |
| CCCCOC(=O)c1ccc(O)cc1,-4.4899998,train |
| CCCCOc1cccc(NC(=O)OCCN2CCCC2)c1,-4.5900002,train |
| CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,-6.0727587,test |
| CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,-4.52,test |
| CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1,-5.387216099999999,test |
| CCCOC(=O)c1ccc(O)cc1,-4.3899999,train |
| CCCOCOCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1,-3.95,train |
| CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)[C@H](C(=O)O)C2,-5.23,test |
| CCCOc1cccc(NC(=O)OCCN2CCCC2)c1,-4.5700002,train |
| CCC[C@H](NC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,-5.3200002,train |
| CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,-5.3899999,train |
| CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12,-4.5100002,test |
| CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,-4.5500002,train |
| CCN(CC)c1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1,-4.997839,train |
| CCO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OCC)cc3)o2)cc1,-5.2295737,train |
| CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N(O)O)c1,-4.6200309,train |
| CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,-4.8499999,train |
| CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,-4.670000099999998,train |
| CCOC(=O)CCN1CC(=O)N(C)c2ccc(NCc3ccc(C(=N)N)cc3)cc2C1=O,-6.8519359,train |
| CCOC(=O)CCN1CC(=O)N(C)c2ccc(OCc3ccc(C(=N)N)cc3)cc2C1=O,-6.3682656,test |
| CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1,-4.139999899999999,train |
| CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1,-4.2800002,train |
| CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(OC(=O)C(C)(C)C)C(C)(C)C)CC3)CC2=O)cc1,-4.0,train |
| CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(OC(C)=O)C(C)(C)C)CC3)CC2=O)cc1,-4.02,train |
| CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OCOC(=O)C(C)(C)C)CC3)CC2=O)cc1,-4.2600002,train |
| CCOC(=O)N1CCC(CN(C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)S(=O)(=O)c2ccccn2)CC1,-5.5875134000000015,train |
| CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1,-6.1500001,train |
| CCOC(=O)NC(=N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1,-6.152451,train |
| CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,-5.6719999,train |
| CCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C,-5.369999900000002,train |
| CCOC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.6020598,train |
| CCOC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.6020598,train |
| CCOC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.5528421,train |
| CCOC(=O)c1ccc(O)cc1,-4.8102908,train |
| CCOC(=O)c1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c3ccc4c(c3)OCO4)cn(C)c2c1,-4.6994848,train |
| CCOCC(COCC)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(C)=O)CC3)CC2=O)cc1,-4.1500001000000015,train |
| CCOP(=O)(OCC)Oc1ccc(N(O)O)cc1,-4.6900001,train |
| CCO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.8600001,train |
| CCOc1cccc(NC(=O)OCCN2CCCC2)c1,-4.5500002,train |
| CCOc1ccccc1OCC1CNCCO1,-4.3899999,test |
| CCS(=O)(=O)CCn1c(N(O)O)cnc1C,-4.52,train |
| CC[C@@H]1C2CCCCN3CCC(C23)[C@H]2[C@@H]1OC(=O)[C@H]2C,-4.9198675000000005,train |
| CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@@]1(C)O,-5.7397189000000015,train |
| CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O,-5.7800002,train |
| CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N(O)O)cccc3nc2-1,-5.198543099999998,train |
| CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,-4.1100001000000015,train |
| CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,-5.8400002,train |
| CC[C@H](C)[C@H](N)C(=O)O[C@@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@H]1CO,-5.5599999,train |
| CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,-5.6900001,test |
| CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,-5.4699998,train |
| CC[C@H]1[C@@H]2C[C@@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@@H]5O)N3[C@@H]1O,-4.9387093,test |
| CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1,-4.3318486,train |
| CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,-5.48,test |
| CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CCN4CC=C[C@@](CC)(C[C@@]36OC(=O)N(CCCl)C6=O)[C@H]45)C2)C1,-4.8616409,train |
| CCc1cc(C(N)=S)ccn1,-4.4000001,train |
| CCc1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1,-5.0116143,train |
| CCc1ccncc1,-3.9723473,train |
| CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,-4.23,test |
| CCc1oc(O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(=O)c1C,-4.71,test |
| CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,-4.8000002,train |
| CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,-6.6989698,train |
| CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,-4.9586072,train |
| CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,-4.9699998,train |
| CN(C)C(=O)NS(=O)(=O)n1c(N)nc2ccc(C(C(N)=O)c3cccc(F)c3)cc21,-4.1700001,train |
| CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,-4.46,train |
| CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCC(C)(C)C)cc1,-5.3400002,train |
| CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cnn(C)c3)CSC2(C)C)C(=O)OCOC(=O)C(C)(C)C)cc1,-5.5999999,train |
| CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,-5.0100002,test |
| CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,-4.7399998,train |
| CN(C)CC1CCCCC1(O)c1cccc(O)c1,-4.7799463,test |
| CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,-4.2800002,train |
| CN(C)CCC=C1c2ccccc2CCc2ccccc21,-4.0803325,train |
| CN(C)CCCN1c2ccccc2CCc2ccccc21,-4.8509998,train |
| CN(C)CCCN1c2ccccc2Sc2ccccc21,-4.380000099999998,train |
| CN(C)CCOC(c1ccccc1)c1ccccc1,-4.27,train |
| CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,-6.3200002,test |
| CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1,-5.1324477,train |
| CN(CC(=O)O)C(=O)CN,-4.9000001,train |
| CN(CCCN1CCC(CN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1)c1cc(=O)n(C)c(=O)n1C,-5.7209244,train |
| CN(OCCNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F)C(=N)N,-6.3723636,train |
| CN/C(=N\CCSCc1nc[nH]c1C)NC#N,-6.0420098,train |
| CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4CCc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.1599998,train |
| CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4CCc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-5.3200002,train |
| CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4COc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.420000099999998,train |
| CN1C(=O)CC(N2CCCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-5.4000001,train |
| CN1C(=O)CC(N2CCCN(CCCN3c4ccccc4CCc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.3600001,train |
| CN1C(=O)CC(N2CCCN(CCCN3c4ccccc4CCc4ccc(C(C)(C)C(=O)O)cc43)CC2)N(C)C1=O,-5.2450004,train |
| CN1C(=O)CC(N2CCCN(CCCN3c4ccccc4CCc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-5.5900002,train |
| CN1C(=O)CC(N2CCCN(CCCN3c4ccccc4COc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.5,train |
| CN1C(=O)CC(N2CCCN(CCCN3c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-5.8000002,train |
| CN1C(=O)CC(N2CCN(CC/C=C3/c4ccccc4CCc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-4.829999900000002,test |
| CN1C(=O)CC(N2CCN(CC/C=C3/c4ccccc4COc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.0700002,train |
| CN1C(=O)CC(N2CCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-5.1399999,train |
| CN1C(=O)CC(N2CCN(CCCN3c4ccccc4COc4ccc(C(=O)O)cc43)CC2)N(C)C1=O,-5.119999900000002,train |
| CN1C(=O)CC(N2CCN(CCCN3c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-5.52,train |
| CN1C(=O)CC(N2CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)N(C)C1=O,-4.9099998,test |
| CN1C(=O)CN(CCC(=O)O)C(=O)c2cc(NCc3ccc(C(=N)N)cc3)ccc21,-6.4579659000000005,train |
| CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,-4.4490995,test |
| CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,-4.724059099999999,train |
| CN1C2CC[C@@H]1CC(OC(c1ccc(Cl)cc1)c1cccc(Cl)c1)C2,-5.5975828000000005,train |
| CN1C2CC[C@@H]1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,-4.9114642,train |
| CN1C2CC[C@@H]1CC(OC(c1ccccc1)c1cccc(Cl)c1)C2,-4.662271,train |
| CN1CC(=O)NC1=N,-5.935409099999998,test |
| CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,-4.45233845,test |
| CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1,-5.3211966,test |
| CN1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc(-c4ccccc4)nc4ccccc34)C[C@H]2C1=O,-4.6799998,train |
| CN1CCN(C(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1,-5.6994848,test |
| CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,-4.5100002,train |
| CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,-4.5100002,train |
| CN1CCN(Cc2ccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1,-6.0999999,train |
| CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,-4.8099742,train |
| CN1CC[C@]23C(=O)C[C@@H]4C(=CCO[C@H]5CC(=O)N(c6ccccc62)[C@@H]3[C@@H]54)C1,-4.5816798,test |
| CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,-4.73,test |
| CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12,-4.928,train |
| CN1[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2,-4.7016673,train |
| CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,-4.6999998,train |
| CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21,-4.632256,test |
| CNC(=N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.1487603,train |
| CNC(=N)c1cccc(CC(CC(=O)N2CCC(C)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-6.850390400000001,train |
| CNC(=O)/C=C(/c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F,-5.1500001,test |
| CNC(=O)/C=C(/c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1)c1ccccc1-c1cccc2ccccc12,-4.0300002,train |
| CNC(=O)/C=C(\c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCCC3)c2c1,-4.099999899999999,train |
| CNC(=O)/C=C(\c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,-4.3899999,train |
| CNC(=O)C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F,-5.0,train |
| CNC(=O)C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F,-4.907450700000001,train |
| CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(C)=O,-5.7484403,train |
| CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O,-5.2142239,train |
| CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O,-5.141333599999999,train |
| CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O,-5.380000099999998,train |
| CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O,-5.0499268,train |
| CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C,-5.3900242,train |
| CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)C,-5.8499999,train |
| CNC(=O)[C@@H]1Cc2cn(cn2)CC(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N1C,-5.8998151,train |
| CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(C)=O,-4.494889700000001,train |
| CNC(=O)[C@H](NC(=O)[C@](O)(Cc1ccccc1)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H](CC(=O)OC)C(C)(C)C)C(C)(C)C,-5.4699998,train |
| CNC(=O)[C@H](NC(=O)[C@](O)(Cc1ccccc1)CN(Cc1ccc(Br)cc1)NC(=O)[C@H](CC(=O)OC)C(C)(C)C)C(C)(C)C,-5.5999999,train |
| CNC1(c2ccccc2Cl)CCCCC1=O,-4.2600002,train |
| CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2Cl)CC1)C(C)C,-5.6999998,train |
| CNCC(O)c1ccc(O)c(O)c1,-6.0188646,train |
| CNCCC(=O)N[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C,-4.9204097,train |
| CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,-4.9299622,train |
| CNCCC(Oc1ccc(C)cc1)c1ccccc1,-4.5500002,train |
| CNCCN[C@H](c1cc(C)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2F)CC1)C(C)C,-5.52,train |
| CNC[C@H](O)c1ccc(O)c(O)c1,-6.125,train |
| CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1,-4.8399267,train |
| CNCc1nnc(-c2ccc(N3C[C@H](CNC(C)=S)OC3=O)cc2F)s1,-4.769775900000001,train |
| CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,-5.6828976,train |
| CNS(=O)(=O)c1ccc(Cl)cc1,-4.186419,train |
| CN[C@@H](C)[C@@H](O)c1ccccc1,-4.9913998,train |
| CN[C@@H](CCSC)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1,-7.309999900000001,train |
| CO,-4.4899998,train |
| CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,-6.604713,train |
| CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1,-6.764999900000001,train |
| COC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21,-5.420000099999998,train |
| COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Br)cc1,-5.6954093,train |
| COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C)cc1,-5.8474512,train |
| COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(Cl)cc1,-5.7328787000000005,train |
| COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(I)cc1,-5.130000099999998,train |
| COC(=O)C(C)NP(=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(OC)cc1,-5.9819288,train |
| COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1N(O)O,-4.3319983,train |
| COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1N(O)O,-4.6999998,train |
| COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(N(O)O)c1,-4.9305754,train |
| COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12,-4.8187928,test |
| COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,-4.8099999,train |
| COC(=O)C1CCCCN1C(=O)CC(Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1,-7.1178856,train |
| COC(=O)C1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1,-7.0912943,train |
| COC(=O)C[C@@H](C(=O)NN(Cc1ccc(/C=C\c2ccccc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O)C(C)(C)C,-5.079999900000002,test |
| COC(=O)C[C@@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)NC1CCOC1)C(C)(C)C,-4.9699998,test |
| COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,-4.5100002,test |
| COC(=O)Nc1nc2ccccc2[nH]1,-4.1011863,test |
| COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@H]1O,-4.729893700000001,train |
| COC(=O)[C@H](N)CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,-5.8313413,test |
| COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@H]1O,-4.8124795,train |
| COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,-5.369999900000002,test |
| COC(=O)c1c(Cl)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.7447276,train |
| COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.5376019,train |
| COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.468521099999999,train |
| COC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.6020598,train |
| COC(=O)c1c(F)cc(Cl)cc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1,-4.5686364,train |
| COC(=O)c1cc(O)c(O)c(O)c1,-5.3899999,train |
| COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2,-4.1687455,train |
| COC(=O)c1cc(OC)c2c(c1-c1c(CO)cc(OC)c3c1OCO3)OCO2,-4.7979398,train |
| COC(=O)c1ccc(O)cc1,-4.46,train |
| COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12,-5.9411516,test |
| COC(C)(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.7600002,train |
| COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O,-5.579999900000002,train |
| COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1,-5.380000099999998,train |
| COCCNC(=O)[C@H](NC(=O)[C@](O)(Cc1ccccc1)CN(Cc1ccc(Br)cc1)NC(=O)[C@H](CC(=O)OC)C(C)(C)C)C(C)C,-5.3200002,train |
| COCCOCCOC(=O)[C@H](Cc1ccc(OC(=O)N(C)C)cc1)NC(=O)[C@H]1N(S(=O)(=O)c2cnn(C)c2)CSC1(C)C,-5.6900001,train |
| COCCOCCOCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1,-6.2399998,train |
| COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,-5.3499999,train |
| COCCc1ccc(OCC(O)CNC(C)C)cc1,-4.3493013,train |
| COCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2ccc3c(c2)OCO3)c2ccc(COC)cc21,-5.7979398,train |
| COCCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2ccc3c(c2)OCO3)c2ccc(F)cc21,-5.720623000000002,train |
| COCN1C(=O)N(COC)C(=O)C(c2ccccc2)(c2ccccc2)C1=O,-4.4499998,train |
| COCN1C(=O)NC(=O)C(c2ccccc2)(c2ccccc2)C1=O,-4.5,train |
| COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,-5.27,train |
| COCc1ccc2c(C(C(=O)NS(=O)(=O)c3ccc(C)cc3OC)c3ccc4c(c3)OCO4)cn(C)c2c1,-5.3005152,train |
| CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1,-6.29,test |
| CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C,-5.399786,train |
| CO[C@@H]1C[C@H]2C(=O)C=C3C(CC[C@]4(C)[C@@H]([C@@](C)(O)[C@@H](CCC(C)C)OC)CC[C@@]34O)[C@]2(C)C[C@@H]1O,-4.5380535,train |
| CO[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.79,train |
| CO[C@H](CCC(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)C3CC[C@]12C,-4.579999900000002,train |
| CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC[C@H](C)/C=C/C=C/C=C/1C)[C@H]3C[C@@H]1CC[C@@H](OCCO)[C@H](OC)C1,-4.630000099999998,test |
| CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C,-4.96,train |
| CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,-5.6999998,train |
| CO[C@H]1C[C@]2(C)C3CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)C)CC[C@@]4(O)C3=CC(=O)[C@@H]2C[C@H]1O,-4.6999998,train |
| COc1c2ccoc2c(OCC2OC2(C)C)c2oc(=O)ccc12,-4.3000002,test |
| COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(O)c1OC,-4.9499998,train |
| COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,-6.5388007,train |
| COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,-6.54,train |
| COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCN(C)CC4)(c4cccnc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC,-5.1382737,test |
| COc1cc(C(=O)N2CC[C@](CCN3CCC(C(=O)N4CCOCC4)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC,-5.0814137000000015,test |
| COc1cc(C(=O)N2CC[C@](CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC,-5.4105153,test |
| COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,-4.96,train |
| COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C#N)ccc12,-5.1011863,train |
| COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(C)=O)ccc12,-5.8519359,train |
| COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(F)ccc12,-4.6994848,train |
| COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(Cl)cc2[C@@H](NC(=O)C(C)N)C(C)C)CC1,-5.521439099999999,train |
| COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,-4.52,train |
| COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,-4.6313224,train |
| COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(c6cccs6)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,-6.0500002,train |
| COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)C2,-4.5693183,test |
| COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2,-4.598685700000001,train |
| COc1cc2c(cc1OC)[C@H]1C[C@H](O)[C@@H](CC(C)C)CN1CC2,-4.6799998,train |
| COc1cc2c(cc1OC)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43,-4.7786422,train |
| COc1cc2c(cc1OC)[C@]13CC[N+]4([O-])CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@H]34,-5.46,test |
| COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,-5.6399999,test |
| COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,-4.6100001,train |
| COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,-4.987,train |
| COc1cc2nc(N3CCN(C(=O)c4occc4Cl)CC3)nc(N)c2cc1OC,-4.8899999,train |
| COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,-4.48,train |
| COc1ccc(-c2cc(=O)c3c(O)cc(OC4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,-6.1599998,test |
| COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,-6.9204097,train |
| COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,-4.5595455000000005,train |
| COc1ccc(-c2cc(=O)c3ccc(OC)cc3o2)cc1,-4.6010299,train |
| COc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)c3ccc(OC)c(C)c3n2)cc1,-5.0500002,train |
| COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1,-5.8378239,train |
| COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1,-6.2292061,train |
| COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1,-6.5595455000000005,train |
| COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,-6.4910722000000005,train |
| COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1,-5.1900001,train |
| COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O,-5.0013065,train |
| COc1ccc(/C=C/CCO)cc1OC,-4.8428431,train |
| COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC,-4.5497985,train |
| COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,-4.579999900000002,train |
| COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,-4.961279900000001,train |
| COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,-5.1500001,train |
| COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,-4.6599998,test |
| COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,-4.7399998,train |
| COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,-4.4043612,test |
| COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1,-4.1700001,train |
| COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,-4.6479459,train |
| COc1ccc2c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1,-5.6599998,test |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccccc3)nc2c1C,-4.5900002,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3cccc(C(C)C)n3)nc2c1C,-4.9204097,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1,-4.8880281,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,-5.0778604000000005,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1Cl,-5.238286,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-n3ccc(C(C)C)n3)nc2c1C,-4.8219547,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1,-4.6999998,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1C,-4.4899998,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3cccc(F)c3)nc2c1C,-5.3000002,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccccc3)nc2c1,-4.8899999,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3ccccc3)nc2c1C,-4.8899999,train |
| COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)nc(-c3nc(C(C)C)cs3)nc2c1,-5.2199998,test |
| COc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)nc(-c3ccc(F)cc3)nc2c1C,-4.4899998,train |
| COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,-4.7399998,train |
| COc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3,-4.628932,train |
| COc1ccc2c(c1)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43,-4.5717444,train |
| COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,-4.6900001,train |
| COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,-4.2800002,train |
| COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,-4.0900002,train |
| COc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1,-5.9593034000000005,train |
| COc1ccc2cc([C@H](C)C(=O)O)ccc2c1,-4.6599998,train |
| COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,-4.1877432,test |
| COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2,-4.8815303,test |
| COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F,-4.856985099999998,train |
| COc1cccc(-n2c(=O)n(Cc3ccccc3C#N)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F,-4.5917602,train |
| COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,-6.0999999,train |
| COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1,-6.5900002,train |
| COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1,-5.6999998,train |
| COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1,-5.6010299,test |
| CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1,-6.561124799999999,test |
| CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N/C(=C1\C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2,-5.8899999,train |
| CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1,-5.3000002,train |
| CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1,-5.5,train |
| CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,-7.380000099999998,train |
| CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,-7.02,train |
| CSc1nc2cc(C(=O)N3CCC(C)CC3)ccc2[nH]1,-4.5418172,test |
| C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(Cl)c2-c2nnn(C)n2)cc1F,-4.5528421,train |
| C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F,-4.6382723,train |
| C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F,-4.5528421,train |
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| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O,-5.1500001,train |
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| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002,train |
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| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.0,train |
| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.3000002,train |
| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O,-5.3000002,train |
| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C1=O,-5.0,train |
| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.3000002,train |
| C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.3000002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O,-5.3000002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.2600002,train |
| C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C1=O,-5.3000002,train |
| C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O,-5.3000002,train |
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| C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C1=O,-5.8200002,train |
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| C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002,train |
| C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O,-5.8200002,train |
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| Cc1c(O)c(=O)ccn1C,-4.8885303,train |
| Cc1c(O)c2c(c(C)c1CCO)C(=O)C(C)(C)C2,-4.7597256,train |
| Cc1c(O)c2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)C2,-6.0107207,train |
| Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,-6.1500001,test |
| Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,-4.1100001000000015,train |
| Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1,-5.9000001,train |
| Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1,-5.5,train |
| Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1,-6.0,train |
| Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,-4.6100001,test |
| Cc1cc(COc2ccc(C(=O)N[C@@H]3CC4(C[C@@H]3C(=O)NO)OCCO4)cc2)c2ccccc2n1,-5.7423639,train |
| Cc1cc(COc2ccc(C(=O)N[C@@H]3C[C@@]4(CCCO4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1,-5.6319547,test |
| Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1[C@@H]1CC(=O)N=S1(=O)[O-],-6.3989701,train |
| Cc1cc(NC(O)=C2C(=O)c3ccccc3S(=O)(=O)N2C)no1,-4.6100001,train |
| Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,-4.880000099999998,test |
| Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-6.2987847000000015,train |
| Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,-4.8050604,train |
| Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,-4.5,train |
| Cc1ccc(/C(=C/CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,-5.720623000000002,test |
| Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)nc1,-6.188375,train |
| Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](N)C(C)C)c1,-5.3000002,train |
| Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1,-4.3886080000000005,train |
| Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)c([C@@H](NC(=O)CCN)C(C)C)c1,-5.521439099999999,train |
| Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3C)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1,-4.7979398,train |
| Cc1ccc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3F)CC2)c([C@@H](NC(=O)CCN(C)C)C(C)C)c1,-4.4308991,train |
| Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,-5.3899999,test |
| Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F,-5.2295737,train |
| Cc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)c2cn(C)c3cc(CO)ccc23)cc1,-5.769775900000001,train |
| Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C,-6.52,train |
| Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1,-5.291214900000001,train |
| Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,-5.21,train |
| Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N[C@H]1C,-5.3049202000000015,train |
| Cc1ccnc2[nH]c(Cc3nc4ccc(/C(N)=N\O)cc4[nH]3)nc12,-6.6994848,test |
| Cc1ccnc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c12,-7.0500002,train |
| Cc1ccnc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c12,-7.0478787,train |
| Cc1ccncc1,-3.9612868,train |
| Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,-5.3483939000000005,test |
| Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,-5.0599999,train |
| Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O,-5.1850867,train |
| Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,-4.7199998,test |
| Cc1cnc(N/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)s1,-4.7058601,test |
| Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,-4.71,test |
| Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1,-4.5100002,test |
| Cc1nc(-c2c(Cl)cc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1,-4.6382723,train |
| Cc1nc(-c2ccc(Cl)cc2-c2ccc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)c(F)c2)no1,-4.5086384000000015,train |
| Cc1nc(N)ccc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F,-5.1474957,test |
| Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,-5.2685814,test |
| Cc1nccc2c1[nH]c1cc(O)ccc12,-5.302258999999999,train |
| Cc1nccc2c1[nH]c1ccccc12,-5.223299,train |
| Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,-6.0,test |
| Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,-5.8393164,train |
| Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,-6.23,test |
| Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,-4.5500002,train |
| Cc1oc(=O)oc1COC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1,-4.3099999,test |
| Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,-4.879711599999999,train |
| Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,-5.579999900000002,train |
| Clc1ccc(C2CN3CCN=C3c3ccccc32)cc1,-4.7199998,test |
| Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,-4.059999899999998,train |
| Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,-4.6799998,train |
| Clc1ccc2c(c1)NC(N1CCNCC1)=c1ccccc1=N2,-4.6799998,train |
| Clc1ccncc1,-4.220202,train |
| Cn1c(=O)c2[nH]cnc2n(C)c1=O,-4.3499999,train |
| Cn1c(=O)c2c(ncn2C)n(C)c1=O,-4.3400002,train |
| Cn1c(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)CCCC2)cc2ccccc21,-4.9723473,test |
| Cn1c(C2=CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-4.8289509000000015,test |
| Cn1c(N)nc2ncc(-c3ccccc3)cc21,-4.820511799999999,train |
| Cn1c(N2CCCN(CCCN3c4ccccc4Sc4c(C(=O)O)cccc43)CC2)cc(=O)n(C)c1=O,-5.8005152,train |
| Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(/C=C/C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-4.6493707,train |
| Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-4.8289509000000015,train |
| Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.0,train |
| Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.2600002,train |
| Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.1100001,train |
| Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(OCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.8005152,train |
| Cn1c(N2CCCN(CCCN3c4ccccc4Sc4cccc(C(=O)O)c43)CC2)cc(=O)n(C)c1=O,-5.8005152,train |
| Cn1c(N2CCN(CCCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-4.6900001,train |
| Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.0,train |
| Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-4.9099998,train |
| Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.29,train |
| Cn1c(N2CCN(CCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.3099999,test |
| Cn1c(NCCCN2CCC(CN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O,-5.8989701,train |
| Cn1c(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)cc(=O)n(C)c1=O,-4.8783755,train |
| Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1,-5.8219547,train |
| Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1,-5.9593034000000005,train |
| Cn1cncc1CN(CCN(Cc1ccccc1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1,-5.5514212,test |
| Cn1cncc1CN1CC(N(CCn2cccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21,-4.9099998,train |
| Cn1cncc1CN1CC(N(Cc2cccc(-n3cccc3)c2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21,-5.6391363,test |
| Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21,-5.7979398,test |
| Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1,-5.6989698,train |
| FC(F)(F)c1ccc(N2CCNCC2)nc1Cl,-4.5999999,test |
| FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,-4.73,train |
| Fc1cccc2c1O[C@H]1CNC[C@@H]1O2,-4.099999899999999,train |
| Fc1cccc2c1O[C@H]1CNC[C@H]1O2,-3.729485,train |
| Fc1ccncc1,-3.8897052,train |
| N#Cc1ccc(NCC(F)(F)c2ccc(F)c(F)c2)c(F)c1CC(=O)NCCONC(=N)N,-5.9430285000000005,train |
| N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCONC(=N)N,-5.741402099999998,train |
| N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCONC(=N)N,-5.647924400000001,train |
| N#Cc1cccc(Cc2ncccn2)c1,-4.1758742,train |
| N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1,-4.6500001,train |
| N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,-6.251812,train |
| N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,-7.7600002,train |
| N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,-6.4201083,train |
| N=C(N)c1ccc2[nH]c(-c3ccccn3)nc2c1,-6.4699998,train |
| N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1,-6.6999998,train |
| N=C(N)c1ccc2nc(-c3ccccn3)[nH]c2c1,-6.4579659000000005,train |
| N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)c1,-7.0,test |
| N=C(N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.3390937,train |
| N=C(N)c1cccc(CC(CC(=O)N2CCCC(C(=O)O)C2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.382024799999999,train |
| N=C(N)c1cccc(CC(CC(=O)N2CCCCC2C(=O)O)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.3814997999999985,train |
| N=C(N)c1cccc(CC(CC(=O)N2CCNCC2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.0312262,train |
| N=C(NO)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1,-7.3677616,train |
| NC(=O)/C=C(\c1cccc(F)c1)c1ccc2nc(N)n(S(=O)(=O)NC(=O)N3CCOCC3)c2c1,-4.7399998,train |
| NC(=O)C(N)Cc1c[nH]c2ccccc12,-4.920000099999998,train |
| NC(=O)CC[C@H](N)C(=O)O,-6.0702906,train |
| NC(=O)Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,-5.7088718,train |
| NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21,-4.5700002,test |
| NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1,-7.4317985,train |
| NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1,-6.8313413,train |
| NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F,-4.3099999,train |
| NC(=O)c1cccc(Cc2ncccn2)c1,-4.4609237,train |
| NC(=O)c1ccncc1,-4.2782722,train |
| NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21,-4.3103647,train |
| NC(=S)NC[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1,-5.8880281,train |
| NC(CC(=O)O)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-6.4899998,train |
| NC(CCC(=O)O)C(=O)O,-6.0700002,train |
| NC(Cc1c[nH]c2ccccc12)C(=O)O,-5.3899999,train |
| NC(Cc1ccccc1)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O,-5.3891382000000005,train |
| NC(N)=N/N=C/c1c(Cl)cccc1Cl,-4.52170585,train |
| NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,-5.5642352,train |
| NC(N)=NN=Cc1c(Cl)cccc1Cl,-4.329999900000002,train |
| NC(N)=Nc1nc(CSCC/C(N)=N\S(N)(=O)=O)cs1,-5.9488473,train |
| NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,-6.0700002,train |
| NC1CONC1=O,-5.4400001,train |
| NCC(=O)CCC(=O)O,-5.3400002,train |
| NCC(=O)N1CCC[C@H]1C(=O)O,-5.2123351,train |
| NCCCCN,-4.5179658,train |
| NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O,-6.6599998,train |
| NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,-7.389999900000001,train |
| NCCc1c[nH]c2ccc(O)cc12,-4.8600001,train |
| NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1,-6.0,train |
| NCc1cccc(Cc2ncccn2)c1,-4.5968795,train |
| NNc1nncc2ccccc12,-5.170000099999998,test |
| NS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1,-5.8969545,train |
| NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,-5.8899999,test |
| NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,-4.619999900000002,train |
| NS(=O)(=O)c1ccc(Cl)cc1,-4.2620125,train |
| N[C@@H](Cc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@H](O)[C@@H]1O,-5.6999998,train |
| Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,-4.52,test |
| Nc1cc(-c2ccncc2)c[nH]c1=O,-4.7544875,test |
| Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,-4.75,train |
| Nc1ccc(S(=O)(=O)O)cc1,-5.4299998,train |
| Nc1cccnc1,-4.5380535,train |
| Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,-5.420000099999998,train |
| Nc1ccncc1,-4.0202255,train |
| Nc1nc(/C(=C\CC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,-6.0604806,test |
| Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2C=O,-7.5214391,train |
| Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,-6.369999900000002,train |
| Nc1nc(=O)c2ncn(COCCO)c2[nH]1,-5.9899998,train |
| Nc1nc(=O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2[nH]1,-6.0555172,train |
| Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1,-6.0555172,test |
| Nc1nc2c(ncn2C2[C@@H](CO)C[C@@H]2CO)c(=O)[nH]1,-6.0599999,test |
| Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,-6.1012278,train |
| Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,-4.3899999,test |
| O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O,-7.2277412,test |
| O=C(/C=C/c1ccc(O)c2c1C(C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O,-7.0891552,test |
| O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,-4.8378239,test |
| O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCCC1)NO,-5.5207167,test |
| O=C(CCCCCCC(=O)Nc1ccccc1)NO,-5.629466099999999,train |
| O=C(CCCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCCC1,-5.0599999,train |
| O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,-4.71,test |
| O=C(CO)N1CCN(c2ccc(N3C[C@H](CNC(=S)C4CC4)OC3=O)cc2F)CC1,-4.4308991,test |
| O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1,-4.4000001,test |
| O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12,-4.8496218,train |
| O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1,-5.8000002,test |
| O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1,-5.0478787,train |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.0700002,test |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.7979398,train |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccc(C(F)(F)F)cc2s1,-5.1919103,train |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.8880281,test |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.5693183,train |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.4094677,train |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1,-5.769775900000001,test |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCC(O)CC2)CCCC1)c1cc2ccccc2s1,-5.8519359,test |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1,-5.2209244,test |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)cc1,-4.7399998,test |
| O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)s1,-4.9309068,test |
| O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1,-5.7447276,train |
| O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1ccnn1CCc1ccncc1,-5.3400002,train |
| O=C(Nc1ccc(Cl)cc1)c1ccnn1CCc1ccncc1,-5.1590075,train |
| O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccnn1CCc1ccncc1,-5.3275695,train |
| O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccnn1CCc1ccncc1,-5.1515226,train |
| O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1,-5.2606096,train |
| O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1,-5.158072,train |
| O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccnc2ccccc12,-5.5700002,train |
| O=C(Nc1cccc(C(F)(F)F)c1)c1nscc1NCc1ccncc1,-5.158072,train |
| O=C(Nc1cccc(OC(F)(F)F)c1)c1nscc1NCc1ccncc1,-5.1003633000000015,train |
| O=C(O)C(O)Cc1ccc(O)c(O)c1,-5.9118199,train |
| O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,-6.5171175,test |
| O=C(O)CC(C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1,-5.2199998,test |
| O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1,-5.5999999,test |
| O=C(O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2ccccc2c1,-5.8899999,train |
| O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,-4.48,train |
| O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-4.4099998,train |
| O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,-5.5,train |
| O=C(O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1,-6.119999900000002,train |
| O=C(O)C[C@@H](c1cnc2ccccc2c1)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O,-5.6900001,test |
| O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1,-6.21,train |
| O=C(O)Cc1c(/C=C/C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,-7.179570699999998,test |
| O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-4.460681,train |
| O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,-5.378171,train |
| O=C(O)c1cc(Cl)ccc1O,-4.98,train |
| O=C(O)c1ccccc1,-4.0050001,train |
| O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,-4.77,test |
| O=C(O)c1ccncc1,-5.1900001,train |
| O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,-4.4400001,train |
| O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,-5.7227535000000005,test |
| O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,-5.2800002,train |
| O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21,-4.8000002,train |
| O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,-4.6999998,train |
| O=C1CCCN1CCCCN1CCN(c2cc(C(F)(F)F)ccn2)CC1,-4.7399998,test |
| O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,-4.4000001,test |
| O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2F)S(=O)([O-])=N1,-6.521439099999999,train |
| O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,-5.2800002,train |
| O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,-4.6550002,train |
| O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,-4.5086198,train |
| O=C1C[C@H]2OCC=C3CN4C[C@H](O)C56c7ccccc7N1[C@@H]5[C@H]2[C@H]3CC46,-4.6001629999999984,train |
| O=C1NC(=O)C(c2ccccc2)(c2ccccc2)C(=O)N1,-4.46,train |
| O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4cc5ccccc5o4)n3)cc21,-5.8200002,train |
| O=C1NCC2(CCCNC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21,-5.4699998,train |
| O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,-4.0500002,train |
| O=C1OCCN1/N=C/c1ccc(N(O)O)o1,-4.9899998,test |
| O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O,-6.5093193,train |
| O=C1c2ccccc2-n2c1nc1ccccc1c2=O,-4.1999998,test |
| O=Cc1ccncc1,-4.180557299999999,train |
| O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br,-5.3899999,train |
| O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1/C=C/Br,-5.3989701,train |
| O=c1[nH]c2cc(Cl)ccc2o1,-4.190000100000002,test |
| O=c1c(-c2ccc(O)cc2)coc2c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,-6.3989701,train |
| O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,-6.4000001,train |
| O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,-6.3600001,test |
| O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,-4.9899998,train |
| O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,-6.170000099999998,test |
| O=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,-7.0478787,train |
| O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,-6.27,train |
| O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12,-5.0582528,test |
| O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,-6.2003298,train |
| O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,-4.9821801,train |
| O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,-5.2123351,train |
| O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,-7.119999900000002,test |
| O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(C3OC(CO)C(O)C(O)C3O)c(O)c12,-6.1999998,train |
| O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,-5.0105972,train |
| O=c1cc(-c2ccccc2)oc2ccccc12,-3.9201083,train |
| O=c1ccc2ccc(O)cc2o1,-4.5710139000000005,train |
| O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,-4.619999900000002,test |
| O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,-6.0999999,train |
| OCC(O)CO,-4.829999900000002,train |
| OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,-4.8899999,train |
| OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1,-5.6708102,test |
| OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,-6.5364394,train |
| OC[C@H]1OC(OC[C@H]2OC(O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,-7.309804,train |
| OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,-5.9186072,train |
| OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,-7.619999900000002,train |
| OCc1ccncc1,-4.0902224,train |
| ON(O)NC1=NCCN1Cc1ccc(Cl)nc1,-4.6677732,test |
| ON1C=CC=C(c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)C1,-4.71,train |
| Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,-6.2199998,train |
| Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,-6.8284068,train |
| Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,-6.4311924000000005,train |
| Oc1ccc(-c2cnc(-c3cccc(O)c3)o2)cc1,-5.1011863,train |
| Oc1cccc2ccccc12,-4.4899998,train |
| Oc1ccncc1,-4.1089525,train |
| c1ccc(-c2cccnc2)cc1,-3.8880284,train |
| c1ccc(-c2ccncc2)cc1,-4.0680037,train |
| c1ccc(C2(N3CCCCC3)CCCCC2)cc1,-4.48,test |
| c1ccc(Cc2ccncc2)cc1,-3.9978395,train |
| c1ccc(Cn2nnnc2C(c2ccc(Cn3cncn3)cc2)N2CCCN(C3CCC3)CC2)cc1,-6.3000002,test |
| c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3,-5.441246499999999,train |
| c1ccncc1,-3.9703081,train |
| c1csc([C@]23CNC[C@H]2C3)c1,-4.7544875,test |
|
|
