Upload Isomers_C7H8N2O2/positive.csv

Isomers_C7H8N2O2/positive.csv

@@ -0,0 +1,151 @@
+smiles,score
+C#CCCC(=O)c1ncc[nH]1,0.8187307530779818
+CNC(=O)c1ccc(=O)[nH]c1,1.0
+NNC(=O)c1ccc(Br)cc1,0.7985162187593771
+C[S+]([O-])Cn1ccnc1C(=O)O,0.7985162187593771
+Cc1cc(NC2=NC(=O)CS2)no1,0.7985162187593771
+CCc1noc(C)c1C(=O)[O-],0.8187307530779818
+CS(=O)(=O)c1ncc2cnccn12,0.7985162187593771
+C[C@@H](C(=O)[O-])n1ccc(N)n1,0.8187307530779818
+Nc1ccc(O)c(S(N)(=O)=O)c1,0.7985162187593771
+CNC(=O)Cc1ccc(Br)s1,0.8187307530779818
+O=c1ccc(O)nn1CCO,0.8187307530779818
+C=C1N=CCC(=O)[C@H]1OC,0.8187307530779818
+NNC(=O)c1ccc(Cl)cc1,0.7985162187593771
+O=C([O-])C1(Cc2nccs2)CC1,0.798516218759377
+CN(CC(=O)[O-])c1ccc(Cl)cn1,0.8187307530779818
+CC[C@H]1C[C@@]1(C#N)C(=O)[O-],0.8824969025845955
+O=C([O-])C1[NH+]=c2ccccc2=[NH+]1,0.8187307530779818
+NCc1cccn1CC(=O)[O-],0.8824969025845955
+CCOC(=O)[C@@H]1C[C@@H]1C#N,0.8187307530779818
+Nc1ccn(CCC(=O)[O-])n1,0.8187307530779818
+C[C@H](Sc1nc(=O)cc[nH]1)C(=O)[O-],0.7985162187593771
+NC(=O)[C@H]([NH3+])c1cc(Br)cs1,0.8187307530779818
+CC(=O)C1=C([O-])NC(CCl)=NC1,0.9753099120283328
+C=C(C)c1c(Cl)[nH]c(=O)[nH]c1=O,0.9048374180359596
+CNC(=O)c1cc(C)on1,0.8824969025845955
+CCOC(=O)c1ccc[nH]1,0.8187307530779818
+O=C(O)c1cc(C2CC2)n[nH]1,1.0
+CC1=C(CC=O)NC([O-])=NC1Br,0.9753099120283328
+COc1cncc(CO)c1,0.8187307530779818
+OCc1nc2c(O)cccc2[nH]1,0.8824969025845955
+COC(=O)c1nccn1C,0.8824969025845955
+C[C@@H](C(=O)[O-])n1ncccc1=O,0.8187307530779818
+NS(=O)(=O)Nc1ccc(Br)cc1,0.8187307530779818
+C#CC[C@H](NC(C)=O)C(=O)[O-],0.8187307530779818
+Cc1cncc(S(=O)(=O)[O-])c1C,0.7985162187593771
+COC(=O)c1cnc(N)cc1Cl,0.9048374180359596
+NC(=O)c1cccc(N)c1,0.8824969025845955
+*CC(*)C(=O)OCCSCC#N,0.7985162187593771
+Nc1ccc(S(N)(=O)=O)cc1I,0.8187307530779818
+COc1cc(Br)ccc1N,0.7985162187593771
+N[C@H](Cc1cc(Cl)cs1)C(=O)[O-],0.8187307530779818
+CCOC(=O)c1cnn(C)c1Br,0.8187307530779818
+COC(=O)/C=C/c1c[nH]cn1,1.0
+Nc1ccc2c(c1)B(O)OC2,0.9048374180359596
+O=C(NO)Nc1ccc(O)cc1,0.8824969025845955
+COC(=O)c1cc(Cl)ncc1N,0.9048374180359596
+COC(=O)c1cc(N)[nH]c(=O)c1,0.8824969025845955
+CCn1nc(C(=O)[O-])cc1C,0.8824969025845955
+CNC(=O)Oc1cccc(Cl)c1,0.7985162187593771
+COc1c(N)cccc1Cl,0.7985162187593771
+C[C@H](/C=C/C(=O)[O-])n1cncn1,0.8824969025845953
+Cc1nc(CO)ncc1C(=O)[O-],0.8187307530779818
+COc1cnc2c(c1)CNC2=O,0.8824969025845955
+OCc1cn2c(Br)cccc2[nH+]1,0.7985162187593771
+CS(=O)(=O)NCc1ccc(Br)s1,0.7985162187593771
+Nc1cc(-c2ccco2)[nH+]o1,0.8824969025845955
+N/N=C/c1ccc([N+](=O)[O-])cc1,0.8187307530779818
+COC(=O)c1ccc(C)[nH]1,0.8187307530779818
+COc1ccc2c(n1)C(=O)NC2,0.8824969025845955
+Cc1ccc(N)c([N+](=O)[O-])c1,1.0
+Nc1cc(-c2ccco2)[nH+][nH]1,0.8187307530779818
+CCOc1ccc(I)cn1,0.7985162187593771
+CCOC(=O)c1cn[nH]c1,0.8824969025845955
+Cc1[nH+]cc2c(=O)[nH]ccn12,0.8187307530779818
+C[C@H]1C[C@@H]1c1onc(N)c1I,0.7985162187593771
+COC(=O)Cn1c(C)nc(Cl)c1Cl,0.9048374180359596
+Brc1ccc(C2OCCO2)nc1,0.7985162187593771
+N[C@H](Cc1cncnc1)C(=O)[O-],0.8824969025845955
+NS(=O)(=O)Nc1ccc(I)cc1,0.8187307530779818
+COC(=O)c1c[nH+]ccc1N,0.8824969025845955
+CC(=O)Nc1ccc(Cl)cn1,0.7985162187593771
+C[C@H]1C[C@]1(O)c1csnn1,0.7985162187593771
+Cc1cc(=O)n(C)cc1I,0.7985162187593771
+C[C@H](O)c1cccc(Br)n1,0.7985162187593771
+Cc1noc2cc(N)ccc12,0.8187307530779818
+CCc1[nH]nc(C(=O)O)c1F,0.7985162187593771
+O=C([O-])CCCn1cccn1,0.8824969025845955
+O=C(O)CCc1cncc(F)c1,0.7985162187593771
+O=c1ccc(=O)n2n1CC(O)C2,0.8824969025845955
+Nc1ncc2c(n1)COCC2=O,0.8187307530779818
+Cc1cc(=O)oc2[nH]nc(C)c12,0.8824969025845955
+COc1ccc2nc[nH]c2c1,0.8187307530779818
+C[C@H](O)c1cccnc1Cl,0.7985162187593771
+NC(=O)c1cc(I)ccc1N,0.7985162187593771
+COc1cc[nH+]c2[nH]cc(I)c12,0.7985162187593771
+CC1=C(CCC(=O)Cl)[SH]=C([O-])N=N1,0.9048374180359596
+CC(=O)c1ccn(S)c1C[O-],0.9048374180359596
+COc1c[nH]c(CO)c(I)c1=O,0.7985162187593771
+NC(=O)c1ccccc1C(N)=O,0.8824969025845955
+Nc1nc2c(s1)C(=O)CCC2,0.9048374180359596
+COc1nsc2ccc(N)cc12,0.798516218759377
+Nc1cc2c(cc1N)OCO2,1.0
+COc1cc(C#N)cc(N)c1[O-],0.8187307530779818
+CNS(=O)(=O)c1cc(F)ccc1F,0.7985162187593771
+O=C(C[n+]1ccccc1)NO,0.8824969025845953
+Cc1cccnc1S(N)(=O)=O,0.9048374180359596
+COCc1ccc(Br)cn1,0.7985162187593771
+C=Cn1ccc(C(=O)OC)n1,1.0
+[NH3+][C@H](CC(=O)[O-])c1cccs1,0.7985162187593771
+Cc1cc(S(=O)(=O)[O-])ccc1N,0.7985162187593771
+CCOC(=O)c1nc(Br)sc1C,0.8824969025845955
+CSCn1ccnc1C(=O)O,0.9048374180359596
+NC(C(=O)O)c1cccc(Br)c1,0.7985162187593771
+O=C([O-])CNCc1ccsc1,0.9048374180359596
+Cc1cccn2cc([O-])[nH+]c12,0.8187307530779818
+Cc1ccc(S(N)(=O)=O)cc1F,0.8824969025845955
+Cc1ccnc(Cl)c1C(N)=O,0.7985162187593771
+CCOC(=O)c1ncncc1Br,0.9048374180359596
+CNC(=O)c1cc(OC)cs1,0.798516218759377
+Nc1ccc(C(=O)NO)cc1,1.0
+Ic1cnn([C@@H]2CCOC2)c1,0.7985162187593771
+NC(=[NH2+])c1cccc(O)c1,0.8187307530779818
+CN(N=O)c1cc(O)ccc1O,0.8824969025845955
+Cc1cc(C(=O)[O-])ccc1N,0.8187307530779818
+COC(=O)[C@H](c1c[nH+]c[nH]1)C(F)(F)F,0.7985162187593771
+COc1nc2c(cc1F)CC(=O)N2,0.7985162187593771
+O=C([O-])c1cc(C2CC2)[nH]n1,0.8824969025845955
+[NH3+][C@H](C(=O)[O-])[C@H]1C[C@H]1C(F)(F)F,0.7985162187593771
+C=C([O-])CC1N=CN=C1C[O-],1.0
+NC(=O)c1ccc(N)c(Br)c1,0.798516218759377
+Cn1ncc(Br)c1CCC(=O)[O-],0.9753099120283328
+O=C([O-])C1CN(c2[nH+]ccs2)C1,0.9753099120283328
+NS(=O)(=O)c1ccc2[nH]cnc2c1,0.7985162187593771
+NC(=[NH2+])c1ccc(C(=O)[O-])cc1,0.8824969025845955
+NC(=O)CNc1ccncc1Cl,0.7985162187593771
+CNc1ccc([N+](=O)[O-])cc1,1.0
+CCOC(=O)c1cccnc1Cl,0.7985162187593771
+Cc1cc(F)cnc1CC(=O)O,0.7985162187593771
+NP(N)(=O)Oc1ccccc1,0.7985162187593771
+Cn1c(C(F)(F)F)ccc(N)c1=O,0.7985162187593771
+[H]/N=c1\o[nH]cc1C(=O)OCC,0.8187307530779818
+CNS(=O)(=O)c1ccc(F)cc1,0.8824969025845955
+NC(=[Se])c1ccc(S(N)(=O)=O)cc1,0.9048374180359596
+CC(=O)Nc1cc(Br)ccc1O,0.7985162187593771
+COc1ccncc1OC,0.8187307530779818
+OCCNc1cccc(F)n1,0.7985162187593771
+O=C1CCCN1c1nc(Br)cs1,0.8187307530779818
+O=C1O[C@@H](C(Cl)(Cl)Cl)N2CCC[C@@H]12,0.8187307530779818
+CCCn1ncc(Br)c1C(=O)[O-],0.9753099120283328
+Nc1cc(Cl)ccc1S(N)(=O)=O,0.8187307530779818
+Cc1c(C(=O)[O-])cc[nH+]c1N,1.0
+NC(=O)c1cc(O)ccc1N,1.0
+NCc1cc2c(cc1Cl)OCO2,0.7985162187593771
+CO[C@H](C)c1ncc(I)c(Cl)n1,0.8824969025845955
+NC(=O)c1cc(N)cc(Br)c1,0.798516218759377
+Cc1nn(C)cc1[C@H]([O-])C(Cl)(Cl)Cl,0.8187307530779818
+NS(=O)(=O)[N-]Cc1cc(F)ccc1Br,0.8187307530779818
+N[C@@H]1C=CC=C(C(=O)O)C1,0.8187307530779818
+OCC1=CN=N[C@H]1c1cccs1,0.798516218759377
+CCOc1cc([O-])ccn1,0.8824969025845955