SMILES,Predicted_activity,Probability
COc1ccc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc12,1,0.8806175589561462
Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9530918002128601
CCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9456241130828857
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9396681189537048
CC(=O)OC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.927137017250061
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9512959718704224
COn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.8850416541099548
CC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9317389726638794
CC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9317389726638794
CCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9478779435157776
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCCCC3)nc21,1,0.8281435370445251
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,1,0.8551304340362549
CC(=O)OC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.927137017250061
CC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9317389726638794
CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9213360548019409
CC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9317389726638794
CC(CO)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.935543417930603
CC(=O)OC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.927137017250061
COn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.8972378969192505
CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCNCC3)cc21,1,0.9471038579940796
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(N)=O)C2SC1,0,0.6834877133369446
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(=O)C2SC1,1,0.6728847622871399
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9512959718704224
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCNCC3)nc21,1,0.9339983463287354
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)n21,1,0.7931950688362122
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.9521006941795349
CN1CCC(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)N1,1,0.9248161911964417
CC(C)C1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9147716760635376
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.9521006941795349
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.9521006941795349
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8832944631576538
Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.9565858244895935
CC(C)C1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9147716760635376
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9478779435157776
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9396681189537048
CN(C)C1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9331246018409729
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1,1,0.9673447012901306
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,1,0.9252421259880066
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.9521006941795349
CC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,1,0.8551304340362549
CC(C)N1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0,0.5424367785453796
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9118109941482544
CC(=O)OC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.927137017250061
CSn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9132607579231262
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9512959718704224
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9396681189537048
CN(C)C1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.877488911151886
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8832944631576538
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9519044756889343
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.9521006941795349
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.9521006941795349
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.8674365878105164
O=C1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8821642398834229
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
COn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.8972378969192505
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,1,0.9252421259880066
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9118109941482544
CN(C)C1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9331246018409729
CCC1=C(C(=O)O)C(=O)c2c1nc(N1CCNCC1)c(F)c2F,0,0.6661540865898132
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9118109941482544
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.9521006941795349
CN(C)C1C(=O)N2C(C(=O)O)=C(COc3nnnn3C)CSC12,1,0.9197584390640259
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CON1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,1,0.9144502878189087
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.9521006941795349
Clc1cc(Cl)n2cccc2c1Cl,0,0.9944562315940857
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CN(C)C1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.877488911151886
CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9213360548019409
CNC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9156983494758606
CC(=O)OC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.927137017250061
CN(C)C1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9331246018409729
COn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.8850416541099548
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1,0.9521006941795349
[O-]c1nn(C2CCNC2)cc1OO,0,0.9922794103622437
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9512959718704224
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,1,0.9484897255897522
CCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(N3CCNCC3)nc21,1,0.9339983463287354
CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CCN4)c3c2F)C1,1,0.9777566194534302
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1,1,0.9512959718704224