SMILES,Predicted_activity,Probability
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CCOC(=O)NN=Cc1ccccc1,0,0.9972525238990784
O=[N+]([O-])[O-],0,0.9995403289794922
Nc1ccccc1[N+]([O-])CO,0,0.9841969609260559
CCOc1cc(C(=O)[O-])cc2ccccc12,0,0.9976166486740112
Cn1cnnc1SCC1=C(C(=O)[O-])N2C(=O)NC(N)(c3ccccc3)C2SC1,0,0.9974321722984314
CCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(CC(C)O)c3c2)CC1,1,0.9077041745185852
[C-]c1ccccc1NS(C)(=O)=O,0,0.9995831847190857
CON=C(N)n1cccc1,0,0.9955092668533325
NC(=O)NN=Cc1ccc([N+](=O)[O-])o1,0,0.8499706983566284
CN(C)C1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8795042634010315
NCn1cccc1,0,0.9944251775741577
Cc1cc(O)ccc1C(C)(C)O,0,0.9973885416984558
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CN1C=CC(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.5402684211730957
[C-]c1ccccc1C=NNC(N)=O,0,0.9980906844139099
[C-]c1ccccc1NC(N)=O,0,0.9995915293693542
[N+]C(=CC(=O)Nc1ccccc1)CC(=O)[O-],0,0.995033860206604
CC1CCc2cc3c(=O)c(C(=O)O)cn(C)c3cc2OC1,0,0.6730658411979675
COc1cc(C2COC(C)C2)cc2ccccc12,0,0.991718053817749
Cn1cc(C(=O)O)c(=O)c2ccc(N3CCNCC3)cc21,1,0.9283344149589539
NC(=O)NN=Cc1ccccc1,0,0.9929407835006714
CC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8832944631576538
CC(=O)NC1C(=O)CN2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12C,1,0.6234769225120544
O=C(O)c1ccco1,0,0.9942418932914734
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CCN(C)C4)c3c2)CC1,1,0.9370650053024292
CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.8674365878105164
CON=C(N)n1cccc1,0,0.9955092668533325
COc1cc(Oc2ccc(N)cc2)ccc1C,0,0.9924169778823853
[C-]c1ccccc1C(Br)S(C)(=O)=O,0,0.9983891248703003
COP(=O)(O)Oc1ccccc1[O-],0,0.9998797178268433
CNCCCCCCC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12[N+],1,0.9362964034080505
[N-][C+](=O)[O-],0,0.9994733929634094
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn4c(c2)C4CCN3C)CC1,1,0.5443558692932129
CC=C1CN(C2=CC=C3C(=O)C(C(=O)O)=CN4SSCC324)C1,0,0.9176252484321594
CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.8674365878105164
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CCN1C=CC=C(C)C(=O)C(C(=O)[O-])=C1,0,0.9888635873794556
[C-]c1cccc[n+]1CCCCCCCCCCCCCCCC,0,0.9819117784500122
O=C1N=Nc2ccccc21,0,0.9990443587303162
[C-]c1ccccc1[N+]([N-])CCCCCCCCCCCCCCCC,0,0.9959391355514526
[C-]c1cccc[n+]1CCCCCCCCCCCCCCCC,0,0.9819117784500122
Cc1ccc(NC(N)=O)cc1,0,0.9997105002403259
NC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.8884478211402893
[C-]c1ccccc1[N+](CO)CCCCCCCCCCCCCCCC,0,0.9903810620307922
Cc1ccc(C(=O)[O-])cc1,0,0.9995489716529846
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1,1,0.9296661019325256
CON=C(N)n1cccc1,0,0.9955092668533325
CON=C(C(N)=O)c1ccccc1,0,0.9964597821235657
O=[N+]([O-])O[N+][SH](=O)([O-])O,0,0.9997084736824036
CCCCCCCCCCCCCCCC[N+](C)(C)C[O-],0,0.9573307633399963
[N+]c1ccccc1NC(N)=O,0,0.9994810223579407
CC(=O)OOC1C(=O)N2C(C(=O)[O-])=C(CSc3nncn3C)CSC12,0,0.8217602372169495
[C-]c1cc([N+](=O)[O-])ccc1C(C)=O,0,0.9970352649688721
CC(=O)OCc1ccccc1[N-],0,0.9985560774803162
Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)C(NC(N)=O)C2SC1,0,0.6834877133369446
CNc1ccccc1CC(=O)NC1CCN2C3=NC=CC(NC(=O)[O-])=CC3=CC=CC=CC12C,0,0.9988818764686584
CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.8674365878105164
[C-]c1ccccc1OS(=N)(=O)O,0,0.9994814991950989
[N-][N+](=O)c1ccccc1,0,0.9995115995407104
COP(=O)(OOO)Oc1cc(C)c(C)cc1O[O-],0,0.999679684638977
CCCCCCCCCC=C(N)n1cccc1,0,0.9821643829345703
CS(=O)(=O)Oc1ccccc1[N+],0,0.9997511506080627
CC(=O)OC1C(=O)N2C(C(C)=O)=C(CSc3nnn(N)n3)C2SC1[N+],1,0.8693654537200928
[C-]c1ccccc1OC(=C)C,0,0.9995083808898926
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C)c3c2)CC1,1,0.8943677544593811
[C-]c1ccccc1[N+]([O-])OCCCCCCCCCC,0,0.9931005239486694
[N-]c1ccccc1[N+](=O)[O-],0,0.9976691603660583
NC(=O)NN=Cc1ccccc1,0,0.9929407835006714
[C-]c1ccccc1NC(C)(OOO)C(=NO)C(=O)[O-],0,0.9914059638977051
O=C(O)c1c(O)cc(O)c2cc(N3CCCC3)ccc2c1=O,0,0.9778732061386108
O=[N+]([O-])CO,0,0.9872778654098511
CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.8674365878105164
CCCCCCCCCCCCCCCC[N+](C)[N-],0,0.9330319166183472
[N+]c1cc(O)ccc1OC(N)=O,0,0.9993712306022644
CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.8674365878105164
NC(=O)Nc1ccccc1NC(=O)[O-],0,0.9995793700218201
CC(=O)OC1=CC=C([N+](=O)[O-])OC=C1[N+],0,0.9798668622970581
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CC(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC12,1,0.8674365878105164
CN(C)CC1(C(=O)Nc2ccccc2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21[N+],1,0.6326962113380432
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
O=[N+]([O-])[O-],0,0.9995403289794922
[C-]c1ccccc1Nc1ccccc1C,0,0.9994431138038635
O=[N+]([O-])c1ccccc1,0,0.9962822794914246
NCCCCCCC1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9311257600784302
COC1NC(=O)C(C(N)=O)N2C(C(N)=O)=C(CSc3nnnn3C)CSC12,1,0.9098546504974365
CC1NC(c2csc(N)n2)NS(=O)(=O)N2C(C(=O)O)OC(CSc3nnnn3C)CSC12,1,0.9308521747589111
CCn1cc(C(=O)[O-])c(=O)c2ccccc21,0,0.8916933536529541
CS(=O)(=O)c1ccccc1[N+][N+],0,0.999761164188385
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1,1,0.9405321478843689
CN1CCN(C2=CC=C3C(=O)C(C(=O)O)=CN4C(CO)C34C2)C1,0,0.9433662295341492
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(Sc4ccccc4)c3c2)CC1,1,0.864554226398468
COC1NC(=O)N2C(C(=O)[O-])=C(CSC(N)=O)CSC2SC1C,0,0.8988502621650696
CNC(=O)C(Br)c1ccc(N2CCCCC2)cc1[N+],0,0.8760650157928467
CCOC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9265080690383911
[C-]c1ccccc1OS(C)(=O)=O,0,0.9995951056480408
[C-]c1ccccc1OP(=O)(OC)OOO,0,0.9996581077575684
CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CCN4)c3c2)C1,1,0.9669685959815979
CN1CCN(C2=CC=C3C(=O)C(C(=O)O)=CN(C4CC4)C32C)C1,0,0.8976994156837463