SMILES,Predicted_activity,Probability
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C)c3c2)CC1,1,0.7803784608840942
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8832944631576538
CCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9478779435157776
CCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9478779435157776
CCCCCCCCCCCCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1,1,0.9530841112136841
CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.8674365878105164
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C)c3c2)CC1,1,0.8943677544593811
CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)C12,1,0.8110349774360657
COC(CCOC(C)C)Cc1ccc(C)cc1C,0,0.9977249503135681
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CCCCCCCCCCCCCCCC[n+]1ccccc1,0,0.9556085467338562
CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9213360548019409
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CC1CCc2c(ccc3c(=O)c(C(=O)O)cn(C4CC4)c23)OC1,1,0.5529066324234009
CCCCCCCCCCC[N+](N)n1cccc1,0,0.9930644631385803
CCN1C=C(C(=O)[O-])C=C(O)C(C)=C1OC,0,0.9780463576316833
CC(C)CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9292013645172119
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CCOC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9265080690383911
COC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.898070216178894
CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9213360548019409
CC(=O)OC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.927137017250061
NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8884478211402893
COC1=CC=C2C=CC=CC21C,0,0.9992515444755554
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CC(=O)NNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.911375880241394
COC1(NC(=O)C2(C(N)=O)C(=O)N2C(C(=O)[O-])=C(C)N)NC(C)C1O,0,0.8850927352905273
CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9213360548019409
CC(C)OC1C(=O)NN(C)C2SCC(CSc3nnnn3C)=C(C(=O)[O-])N2C1=O,0,0.5072059035301208
CCCCCCNC(=O)NC1C(=O)N2C(C(=O)O)=C(C3N=NN3C)CSC12,1,0.6930381655693054
CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9213360548019409
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CCN4)c3c2)CC1,1,0.9709779620170593
CCCC1N2C=C(C)C(OC)=C(O)C(O)=C(O)C(OC)C(O)N12,0,0.9979208111763
CCCCCCCCCCCCCN(C)Cc1ccccc1OC(C)OC,0,0.9803651571273804
CCn1c(C)cc(C)c1OC,0,0.9985442161560059
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)NC(CN)C2SC1,0,0.6936132311820984
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
COC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.898070216178894
CC(=O)OC1=CC=C(C(N)=O)C(=O)N2C(C(=O)O)=C(CSc3nncn3C)CSC12,0,0.5669190287590027
CNC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9156983494758606
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CS1,1,0.9085196256637573
CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.8674365878105164
CCn1nnc(C(=O)O)c1O,0,0.9889017343521118
CC(=O)Oc1ccc(C)c2ccccc12,0,0.9931873083114624
CCCCCCCCCCc1cccnc1CC(=O)O,0,0.9365670084953308
COc1c(C)cc(C)cc1C(C)CN,0,0.9948588609695435
CC(=O)Oc1ccc(O)c2cccnc12,0,0.9876699447631836
CC(=O)NC1C(=O)C2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.7738679647445679
NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8884478211402893
CC1C(C)N(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CCN1C,1,0.9340919256210327
CCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9478779435157776
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C)c3c2)C1,1,0.8111758828163147
CCCCCCCCCCc1ccc(C)cc1OC,0,0.9815279245376587
CC1=C(C(=O)O)N2C(=O)N(C(N)=O)C(=O)C3NC(=O)C3CC(=O)NN(C)C12,0,0.9969946146011353
CN(C)C1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CS1,1,0.8878125548362732
CC(=O)OC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.927137017250061
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8832944631576538
COc1cccnc1OC,0,0.9944906234741211
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NNC(=O)OC(=O)c3csc(N)n3)C2SC1,1,0.8087848424911499
CC(=O)OC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.8708243370056152
CCCCCCCCCCn1ccoc2cc(c1)C2CCCCC,0,0.9571766257286072
CCCCCCCCCCCc1ccc(C)nc1O,0,0.976344108581543
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CC(=O)OOC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9166659116744995
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
Cc1ccc(Cc2ccccc2[N+])cc1,0,0.9983494281768799
CCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9478779435157776
CN(C)C1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8795042634010315
CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9213360548019409
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
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1,1,0.8965586423873901
CC(C)(C)CCOCCC(NC1=C2C=CC=NC2(CS[N+])C1CCCCCN)C(=O)O,0,0.983128547668457
CNC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CCN(C)C4)c3c2)CC1,1,0.9166994094848633
COc1c(C)c(C)cc(C)c1O,0,0.9973040819168091
CC(=O)OC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8494939208030701
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C)c3c2)CC1,1,0.8943677544593811
CN1CCN(c2ccc3c(=O)c(C(=O)O)cnc(C4CC4)c3c2)CC1,1,0.564960241317749
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CCNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9443836808204651
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)(C)C)C2SC1,1,0.8131334781646729
CNC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9392977356910706
Cn1ccnc1SCC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9300026297569275
CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9213360548019409
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8832944631576538
CCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9478779435157776
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(C)(C)C)C2SC1,1,0.7035990357398987
Cc1cnn(Cc2ccc(N)nc2C)c(=O)c1,0,0.9906898736953735
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CNCCC(O)c1ccc(C)cc1OC,0,0.9957007765769958
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9213360548019409
CC(=O)OC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12C,1,0.9216480255126953
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
COc1c(C(C)(C)C)ccc(C)c1C,0,0.9969958066940308
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CCN(C)C4)c3c2)C1,1,0.8993147015571594
CCCCCCCCCCc1cc(C)cnc1C,0,0.9719040393829346