| SMILES,Predicted_activity,Probability | |
| CC[N+](C)(C)CN=C(N)n1cccn1,0,0.9303532242774963 | |
| Oc1ccc(O)c(Oc2cccc3ccccc23)c1O,0,0.9945589900016785 | |
| CC1CC(O)C(N)C(N)=C(O)C(O)C(O)=C(O)C1C,0,0.997199535369873 | |
| COS12C=CC=C1N=C1C=CC=CN1C2,0,0.9973708391189575 | |
| CCCc1ccccc1OC,0,0.9988859295845032 | |
| CC1CC2C3CCC(=C(O)C(O)C(N)=C1C2O)C(O)CC3,0,0.9972715973854065 | |
| CC1CC2(N1)OCC(=O)C(C)C(=O)C(C(=O)[O-])=C(N)C2O,0,0.9896034002304077 | |
| CC(=O)Oc1ccc(O)c2cccnc12,0,0.9876699447631836 | |
| COc1c2cccccc-2c2ccccc12,0,0.9984238147735596 | |
| CC1CCN(c2cc3c(O)c(C(=O)O)cn(C(=O)O)c-3n2)CC1,0,0.6152997612953186 | |
| [C-]c1cccc[n+]1CCCCCCCCCCCCCCCC,0,0.9819117784500122 | |
| CCCCCCCCCCCCCCCCn1cc(C)cc1C,0,0.9689577221870422 | |
| [C+]CC[N+](C)(C)CCCCCCCCCCCCCCCC,0,0.9929034113883972 | |
| CC(C)CC(C)C(C)(C)NC(=O)N[N+](=O)O,0,0.9988440275192261 | |
| O=C1C=C2C(=O)NC2N1,0,0.9785485863685608 | |
| CCCCCCCCCCCCCCCC[n+]1ccccc1[N+],0,0.8296159505844116 | |
| COc1cc2ccccc2c2ccccc12,0,0.9960561990737915 | |
| CC(=O)OC1C(=O)N2C(C(=O)O)=C(C(S)C(=O)O)C(NC(C)C)CSC12,1,0.520566999912262 | |
| COc1c(C)c(C)cc(O)c2c(O)c-2c(C)c1C,0,0.9976131916046143 | |
| COC1C(O)C(O)C(O)C(N2CCN3C(O)C(O)C(O)C(O)C(N)C(O)C(O)C(O)C2C(O)C3CO)C(O)C(O)CC1(C)OC,0,0.9987576007843018 | |
| [C-]Sc1cccc[n+]1CCCCCCCCCCCCCCCC,0,0.9806817173957825 | |
| Cc1cc(C)c2cc(C3CCCNCC3)cc-2c(=O)c(C)c1,0,0.9944901466369629 | |
| CC(=O)OOC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9166659116744995 | |
| CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1[N+],1,0.5164110064506531 | |
| CC(=S)Oc1ccc([N+](=O)[O-])o1,0,0.9962069988250732 | |
| Cc1cc(O)c2cccccc1-2,0,0.9995765089988708 | |
| CC[n+]1ccccc1Oc1ccc(C)cc1C,0,0.9899969100952148 | |
| CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(C)c3c2)CC1,1,0.8943677544593811 | |
| CCCCCCC1=CC(C(=O)O)=C2C(=O)SC=C12,0,0.981877326965332 | |
| O=C1C=C2CCC2C1O,0,0.9953296184539795 | |
| O=[N+]([O-])c1ncc(O)o1,0,0.9976828098297119 | |
| COC1C(N)C2OC(OC(C)OC(O)C1O)OC1C(C)C(N)C(N)CC(N)C(CC2O)C(C(=O)O)CC(O)C1O,0,0.9804186224937439 | |
| COC1CN(c2ccc3c(=O)c(C(=O)O)cn(CC(C)C)c3c2)CCN1C,1,0.8412297964096069 | |
| CC1CC(O)C2COOC3(OC2C)C(C)C(O)=C(NC1=O)C(O)C(O)C(O)C(O)CC(O)C(O)CC(O)CC(O)C(O)C(N)C(O)C3O,0,0.9869317412376404 | |
| COc1nc(N)ncc1O,0,0.9737793803215027 | |
| COC1CCC(O)=C(C(N)=O)C(O)C(N)C(O)C(O)C(=O)C1C,0,0.9617706537246704 | |
| CC(N)=C(C(=O)O)N1CSC2NC3C(O)N3C(C)=C(C(=O)O)N3C(=O)N3C(O)C(C(C)C(N)=O)=C(C(=O)[O-])N2C1=O,0,0.7478640079498291 | |
| COP(=O)(O)OO,0,0.9997276663780212 | |
| CN(C)C1C(O)=C(O)C(O)C(O)C1O,0,0.9982243180274963 | |
| CC1=C(C(=O)O)C(=O)CSC(C)C(O)C2=CC(C)C(OO)C(O)C(O)C(O2)C1=O,0,0.9968384504318237 | |
| CC1CC(O)C(O)C(O)C(OC2OC(O)C(O)C(O)C(O)CSC2N)C(O)C(O)C(O)C(N)C(=O)C(O)C(O)C1OCO,0,0.9840837121009827 | |
| COC1C(O)C(O)C(O)C(O)C(O)C(O)OC1(C)OC,0,0.9922595620155334 | |
| O=C1CN(N2C=C3N(Cc4ccccc4)C=C(C(=O)O)C(=O)N3C=N2)C1,1,0.6171820759773254 | |
| COP(=O)(O)OOOc1ccc(C2CC2)c2cccnc12,0,0.9963083863258362 | |
| CC(=O)Oc1ccccc1C,0,0.9980841875076294 | |
| CC(=O)Oc1ccc(C)c2cccnc12,0,0.9303407669067383 | |
| [C-]n1c(O)ccc1OC(C)=O,0,0.9981147050857544 | |
| CCN1C=C2CSC1C(C(=O)N1CCC(C(=O)C(C)C)=C1C(=O)O)NC2=O,0,0.7438032031059265 | |
| CC1COc2ccccc2-c2nccnc21,0,0.9965523481369019 | |
| Cc1ccc(O)c2ncccc12,0,0.9855771660804749 | |
| COc1cc(C)cc(O)c2cccc1-2,0,0.9989494681358337 | |
| COc1cc(C(=O)O)ccc1C,0,0.9967650175094604 | |
| CC(=O)c1ccc([N+](=O)[O-])o1,0,0.9798054099082947 | |
| CC1CC(N)C(O)C(O)C(O)C(O)C(O)C1O,0,0.9982936978340149 | |
| CC(C)=C(O)C(=O)C1=C(N)C(O)OC(O)CC(C)C(O)C(C)C1O,0,0.9139886498451233 | |
| CCn1cc(C(=O)O)cc1OC,0,0.9923525452613831 | |
| CC1N=NC2=C(O)C3=C(OOO)C(C(=O)O)=CN1C23,0,0.9337741732597351 | |
| CCCCCCCOc1csc(O)c1OC,0,0.970825731754303 | |
| CC1CCC2OC(C3C(=O)C(C)NC(C)C3O)C(=O)N2C1,0,0.9948329925537109 | |
| O=c1cnn(C2CC2)c2ccc(N3CCNCC3)cc12,0,0.5208706259727478 | |
| CON=C(O)c1ccc(O)c2cccnc12,0,0.977161705493927 | |
| COc1c(C)cc(C)cc1O,0,0.9981496334075928 | |
| O=C1C=C2C(O)CC2OC1,0,0.9939742684364319 | |
| CC1C(O)OC(C)(C)C(O)C(O)C(O)C(O)C(O)C(OO)C1O,0,0.9942877888679504 | |
| COc1c(O)c(C)cc(C)c1O,0,0.9973280429840088 | |
| CCn1cc(C(=O)O)c(=O)c2nc3c(cc21)OCO3,0,0.6623013615608215 | |
| COC1(C2CC(O)C(N)C(=O)C(O)C(N)C3C(O)C(O)C(O)C3O2)C(C)C(O)C1O,0,0.9952273368835449 | |
| CC(O)CC1C(=O)NCC(C)C(O)C(O)C(O)C1O,0,0.9988000392913818 | |
| CON=C(C(=O)O)c1ccc([N+](=O)[O-])o1,0,0.9063667058944702 | |
| CCn1cc(C(=O)O)c2cccnc21,0,0.9819319248199463 | |
| CCCCCCCCCCCCc1ccccc1OC,0,0.9871243238449097 | |
| CON=C(O)C1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12,1,0.9563937783241272 | |
| CCn1nc(C)c2ccccc21,0,0.9980085492134094 | |
| CN(C)CCOC(=O)OC1c2ccccc2-c2ccccc21,0,0.9057904481887817 | |
| CC(=O)Oc1ccc(C)c2cccnc12,0,0.9303407669067383 | |
| CCC=CC(O)C(=O)Nc1csc(N)n1,0,0.8110275268554688 | |
| CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nncn3C)CSC12)c1csc(O)n1,1,0.9182543754577637 | |
| CO[PH](O)(Br)OOO,0,0.9994476437568665 | |
| CC1C=COC2(C)OC(O)C(O)C(N)C3OC1OC32C,0,0.9812100529670715 | |
| CCC1C(O)C(O)C(O)C(C)C1OC1OC(C)CCOC1O,0,0.9929282069206238 | |
| CCCCCCCCCCCCCCCC[N+](C)(C)CC(C)(C)C[O-],0,0.9774551391601562 | |
| CC(=O)OC1=CC=C2CSC1C2CC(N)=O,0,0.9986631870269775 | |
| [C-]C[N+](C)(C)CCCCCCCCCCCCCCCC,0,0.9973129630088806 | |
| CCn1cc(C(=O)O)c2c1C(C)(N1CCNCC1)C=C2,0,0.9836253523826599 | |
| Cc1cc(O)c(CN(C)C)c2ncccc12,0,0.9905789494514465 | |
| Cc1cc(C)c2cccnc2c1C(=O)O,0,0.9910150170326233 | |
| O=C1C=C2C(O)CC2OC1,0,0.9939742684364319 | |
| Nc1ccc([N+](=O)[O-])o1,0,0.9734752774238586 | |
| Cc1cc(C)c2cccnc2c1O,0,0.989138662815094 | |
| COc1c(C)ccc(C)c1O,0,0.9944508671760559 | |
| CCn1cc(C(=O)O)c2ccc(N3CCNCC3)cc21,0,0.5134633183479309 | |
| CC1C2CC1C(=O)O2,0,0.9992631077766418 | |
| [C-][N+]O[N+](C)CCCCCCCCCCCCCCCC,0,0.996482253074646 | |
| COC(=O)NC1OC2C(=O)C12,0,0.9910786747932434 | |
| CCn1cc(C)cc(O)c1=O,0,0.9551295042037964 | |
| CCn1cc(C(=O)O)cc1OC,0,0.9923525452613831 | |
| CCn1nc(C(=O)O)c2ccnn21,0,0.9983773231506348 | |
| CC(=O)OCC1C(N)C(C)=C(C(=O)[O-])NC(=O)C(OC(N)=O)OC(C)C1O,0,0.990721583366394 | |
| CN(c1ccccc1)c1ccccc1,0,0.9974765181541443 | |
| O=C(O)OC1C(=O)C(O)C1O,0,0.9894810914993286 | |