Upload Isomers_C9H10N2O2PF2Cl/positive.csv

Isomers_C9H10N2O2PF2Cl/positive.csv

@@ -0,0 +1,151 @@
+smiles,score
+COC(=O)CCCSc1nc(C(F)(F)F)cs1,0.7788007830714049
+NS(=O)(=O)CCNCc1cc(F)c([O-])c(F)c1,0.76672659607082
+O=S1(=O)[N-]CN(CCF)c2ccc(Cl)cc21,0.7788007830714049
+Cc1cc(NC(=O)CCC(F)(F)F)cnc1Cl,0.7788007830714049
+Cn1c(Cl)cnc1CN[C@](C)(C(=O)[O-])C(F)(F)F,0.8161762130223398
+C[C@@]([NH3+])(C(=O)Nc1ccc(Cl)cn1)C(F)(F)F,0.7788007830714049
+C[C@@H](C#N)NS(=O)(=O)Cc1ccc(F)cc1F,0.8290291181804004
+NS(=O)(=O)CCNC(=O)c1cc(Br)ccc1F,0.7788007830714049
+O=C(C[NH2+]CC(F)(F)F)Nc1c[nH]cc(Br)c1=O,0.76672659607082
+Cc1cc(NCC(F)(F)F)cc(C(=O)[O-])c1N,0.7788007830714049
+NC(=O)CNC(=O)c1cccc(OC(F)F)c1,0.7788007830714049
+N[C@@H](C[NH3+])c1cc([O-])ccc1OC(F)(F)F,0.7788007830714049
+CS(=O)(=O)N(CC(N)=O)c1ccc(Cl)cc1F,0.8290291181804004
+[NH3+]CC(=O)Nc1ccc(SC(F)F)cc1,0.76672659607082
+CC(=O)OCCNc1ncc(C(F)(F)F)cc1Cl,0.8161762130223398
+Nc1ccc(Cl)c(NC(=O)COCC(F)(F)F)c1,0.8161762130223398
+C=C(O)C=NC1=NC(C)=C(C(Cl)OSF)C1,0.8688150562628432
+C[C@@H](OC(=O)c1cccnc1SC(F)F)C(N)=O,0.76672659607082
+C[C@@H](O)CNC(=O)c1c(F)cc(Br)cc1F,0.76672659607082
+NC(=O)CNCc1cc(Cl)ccc1OC(F)F,0.8161762130223398
+NC(=O)CNCc1cc(F)c(O)c(F)c1,0.8290291181804004
+Cc1noc(C)c1CC(=O)NCC(F)(F)F,0.7788007830714049
+Cc1[nH+]c(N(CC(=O)[O-])CC(F)(F)F)sc1C,0.76672659607082
+CC(=S)NC(=O)NC1=CC=C(N)C1C([O-])(F)F,0.8290291181804004
+N#CCS(=O)(=O)N[C@H](CO)c1ccc(Cl)c(F)c1,0.76672659607082
+O=C([O-])C[NH+](Cc1ccncc1Cl)CC(F)(F)F,0.8161762130223398
+CN(C)S(=O)(=O)c1ccc(SC(F)(F)F)cc1,0.7788007830714049
+O=C(NCc1ccc(Cl)cc1)NCC(F)(F)F,0.7788007830714049
+C[C@](NCc1ccncc1Cl)(C(=O)[O-])C(F)(F)F,0.7788007830714049
+[NH3+]C1CN(C(=O)c2c(F)cc(Br)cc2F)C1,0.76672659607082
+CCOC(=O)Cn1nc(C(F)(F)F)c(Br)c1C,0.8290291181804004
+O=C(NCCO)Nc1cc(Br)c(F)cc1Cl,0.7788007830714049
+Nc1nc(=O)n([C@@H]2O[C@H](CO)CC2(F)F)cc1Cl,0.8161762130223398
+CC(=O)NCC(=O)Nc1ccc(Cl)c(F)c1,0.8161762130223398
+Nc1cc(Cl)c(F)c(S(=O)(=O)NCCO)c1,0.76672659607082
+Nc1ccn([C@H]2S[C@@H](CO)C=C2F)c(=O)n1,0.76672659607082
+O=C1C[C@H](NS(=O)(=O)c2ccc(F)c(Cl)c2)CN1,0.76672659607082
+CCNS(=O)(=O)c1cc(C)c(F)cc1F,0.76672659607082
+NS(=O)(=O)[N-][C@H](c1cc(F)ccc1F)C1CC1,0.76672659607082
+CN(C)S(=O)(=O)Nc1c(F)cccc1F,0.7788007830714049
+CNC(=O)Nc1cc(F)c(OC)c(F)c1,0.8290291181804004
+O=S(=O)(c1ccc(Sc2[nH]cc[nH+]2)cc1)C(F)F,0.7788007830714049
+Nc1c(Cl)ccc(CO)c1[C@H]([NH3+])C(F)(F)F,0.7788007830714049
+Cc1csc(CNC(=O)COCC(F)(F)F)n1,0.76672659607082
+CN(C1CC1)S(=O)(=O)c1c(F)cc(F)cc1Br,0.7788007830714049
+NCc1ccc(C(F)(F)F)nc1OCCO,0.7788007830714049
+Cc1nc(Br)ccc1NC(=O)COCC(F)(F)F,0.76672659607082
+NCc1cc(F)c(OCC(N)=O)c(F)c1,0.8290291181804004
+CCNC(=O)CSc1cc(C(F)(F)F)cc(Cl)n1,0.76672659607082
+C=C(O)C=NC1=NC(C)=C(C(F)OSF)C1,0.8688150562628432
+OC[C@H](O)CSc1ccc(C(F)(F)F)cn1,0.76672659607082
+[NH3+][C@H](c1cc2c(cc1Cl)OCCO2)C(F)(F)F,0.7788007830714049
+COCc1cc(=O)[nH]c(CCC(F)(F)F)n1,0.7788007830714049
+CC1CC(C(F)(F)F)n2ncc(C(=O)O)c2N1,0.7788007830714049
+Cc1ncc(CN(CC(=O)[O-])CC(F)(F)F)s1,0.8290291181804004
+CS(=O)(=O)NCCSc1ccc(F)c(Cl)c1,0.7788007830714049
+C[C@](N)(C(=O)Nc1sccc1C(N)=O)C(F)(F)F,0.76672659607082
+CCOC(=O)c1cc(C(F)(F)F)n(CC)n1,0.7788007830714049
+O=C(NCCC(F)(F)F)Nc1ccc(Cl)cc1,0.7788007830714049
+O=C(c1cc(Br)cnc1F)N1CCOCC1,0.76672659607082
+COc1cc([C@H]([NH3+])C(F)(F)F)cc(Cl)c1O,0.8161762130223398
+C[C@@](N)(C(=O)Nc1ccc(Cl)cc1)C(F)(F)F,0.7788007830714049
+C[C@@H](c1ccc(F)c(F)c1)N(C)S([NH-])(=O)=O,0.8290291181804004
+O=C([O-])C[C@H](c1cncn1C1CC1)C(F)(F)F,0.7788007830714049
+CC(C)c1nn(C)c(Cl)c1[C@@H]([O-])C(F)(F)F,0.7788007830714049
+Cc1csc(CN(CC(=O)[O-])CC(F)(F)F)n1,0.8290291181804004
+CCOC(=O)CNc1cc(C(F)(F)F)cc(Cl)n1,0.8161762130223398
+OCC(CO)Nc1cccc(C(F)(F)F)n1,0.7788007830714049
+COc1cc([C@H](N)C(F)(F)F)c(Cl)cc1N,0.8161762130223398
+Cc1ncc(C[NH2+][C@@](C)(C(=O)[O-])C(F)(F)F)s1,0.76672659607082
+COc1cc(C[NH3+])cc(Br)c1OC(F)F,0.76672659607082
+Cc1nc(C[NH+](CC(=O)[O-])CC(F)(F)F)cs1,0.76672659607082
+O=C(c1occc1Br)N(CC(F)F)C1CC1,0.76672659607082
+O=C(NCC(F)F)c1scnc1C1CC1,0.7788007830714049
+FC(F)(F)c1cnc(N2CCOCC2)c(Cl)c1,0.7788007830714049
+N#Cc1cc([C@H]([NH3+])CO)c(O)cc1C(F)(F)F,0.7788007830714049
+C=C(O)C=NC1=NC(C)=C(C(F)OF)C1,0.8290291181804004
+CC(C)NS(=O)(=O)c1cccc(Cl)c1F,0.76672659607082
+CC(=O)c1csc(NC(=O)CNCC(F)(F)F)n1,0.76672659607082
+[NH3+]CCCOc1ncc(C(F)(F)F)cc1Cl,0.7788007830714049
+NC(=O)CNC(=O)Cc1ccc(F)cc1F,0.8161762130223398
+CNC(=O)c1ccc(OCC(F)F)nc1,0.8290291181804004
+C[C@H](Oc1c(N)cc(F)cc1Br)C(N)=O,0.7788007830714049
+CN(CCO)c1[nH+]cc(C(F)(F)F)cc1Cl,0.7788007830714049
+O=C1CN(S(=O)(=O)c2c(F)cccc2F)CCN1,0.76672659607082
+CCNc1nc(C(F)(F)F)c(C(=O)OCC)s1,0.76672659607082
+Cc1cc(F)cc([N-]S(=O)(=O)[C@@H](C)C#N)c1,0.76672659607082
+C[C@@H](c1nccs1)N(CC(=O)[O-])CC(F)(F)F,0.8290291181804004
+C=C(O)C=NC1=NC(C)=C(C(F)OCl)C1,0.8290291181804004
+CCCNS(=O)(=O)c1ccc(Cl)cc1F,0.76672659607082
+OC1CC(c2nc(CCC(F)(F)F)no2)C1,0.7788007830714049
+CCCNS(=O)(=O)c1ccc(F)cc1Cl,0.76672659607082
+C[C@@H](CO)NC(=O)Nc1cc(F)c(Br)cc1F,0.76672659607082
+CN(C)S(=O)(=O)c1ccccc1C(F)(F)F,0.76672659607082
+NCC(=O)Nc1ccc(SC(F)F)cc1,0.7788007830714049
+Nc1nc(=O)n([C@@H]2C=C[C@H](CO)S2)cc1F,0.76672659607082
+NC(=O)CCNC(=O)Nc1cc(Br)c(F)cc1Cl,0.76672659607082
+C[C@](NCc1cccnc1)(C(=O)[O-])C(F)(F)F,0.7788007830714049
+O=C(CCCO)Nc1c(F)cc(F)cc1Br,0.76672659607082
+C[C@@H](c1nccs1)[NH+](CC(=O)[O-])CC(F)(F)F,0.76672659607082
+CS(=O)(=O)N(CC(N)=O)c1ccc(F)c(F)c1,0.8290291181804004
+CCNC(=O)Nc1cc(C(F)(F)F)ccc1Cl,0.7788007830714049
+N#Cc1cc([C@@H]([NH3+])CO)c(O)cc1C(F)(F)F,0.7788007830714049
+O=C([O-])c1ccc(NC2C[NH2+]C2)c(F)c1F,0.8161762130223398
+Cc1nc(CN(CC(=O)[O-])CC(F)(F)F)cs1,0.8290291181804004
+CN(CCC(F)(F)F)C(=O)c1ccncc1Cl,0.7788007830714049
+Cc1ccc(NS(C)(=O)=O)cc1C(F)(F)F,0.76672659607082
+CNC(=O)Nc1ccccc1OC(F)F,0.8290291181804004
+C[C@]([NH2+]Cc1ccsc1)(C(=O)[O-])C(F)(F)F,0.76672659607082
+CC[C@@H](C(=O)[O-])n1nc(C(F)(F)F)cc1C,0.8161762130223398
+CCNC(=O)c1c(F)cc(Br)c(S(N)(=O)=O)c1F,0.7788007830714049
+CCCS(=O)(=O)[N-]c1ccc(F)c(Cl)c1,0.7788007830714049
+CN(CC(N)=O)S(=O)(=O)c1cccc(Cl)c1F,0.8290291181804004
+C[C@@H]([N-]S(N)(=O)=O)c1cccc(OC(F)F)c1,0.76672659607082
+Nc1ccc(F)c(F)c1C(=O)NCCO,0.8290291181804004
+CNC(=O)Nc1ccc(OC(F)F)c(Cl)c1,0.8290291181804004
+CCCNC(=O)c1ccc(C(F)(F)F)nc1[O-],0.7788007830714049
+C[C@@](N)(/C([O-])=N/Cc1ccc(Cl)s1)C(F)(F)F,0.76672659607082
+COC(=O)CCNc1c(F)cc(F)cc1Br,0.76672659607082
+C[C@@H](CO)NC(=O)Nc1cc(F)c(I)c(F)c1,0.76672659607082
+Cc1c(Cl)c(C(F)(F)F)nn1C[C@H](C)C(=O)[O-],0.8161762130223398
+C[C@@H](O)CNc1ncc(C(F)(F)F)cc1Cl,0.8161762130223398
+CN(CC(F)F)C(=O)Nc1ccc(Cl)cc1Cl,0.7788007830714049
+C[C@@H](c1ccc(Cl)s1)N(CC(=O)[O-])CC(F)(F)F,0.76672659607082
+CNS(=O)(=O)CC(=O)Nc1cc(F)ccc1Cl,0.8290291181804004
+C[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)O)c2N1,0.7788007830714049
+C[C@@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(N)=O,0.8290291181804004
+C=C(Cl)C=NC1=CC=C(C(F)OOF)CN1,0.8290291181804004
+OC[C@@H](O)CSc1ncccc1C(F)(F)F,0.76672659607082
+COC(=O)c1c(SCC(F)F)nc(=O)[nH]c1C,0.8290291181804004
+Cc1c([C@@H](CC(=O)[O-])C(F)(F)F)cnn1C,0.8161762130223398
+CC(=O)NCC(=O)Nc1ccc(Br)cc1F,0.76672659607082
+CNS(=O)(=O)CC(=O)Nc1ccc(Cl)cc1F,0.8290291181804004
+C[C@@H](C(=O)[O-])n1nc(C(F)(F)F)c2c1CCC2,0.7788007830714049
+C[C@@H](NC(=O)c1ccc(F)cc1Cl)C(N)=O,0.8161762130223398
+O=C(NCC(F)(F)F)N[C@@H]1C=C[C@H](C(=O)[O-])C1,0.7788007830714049
+O=C(NCCO)Nc1cc(F)c(F)cc1I,0.7788007830714049
+NCCOCC(=O)Nc1c(F)cc(F)cc1Br,0.76672659607082
+CCc1csc(N[C@@](C)(C(=O)[O-])C(F)(F)F)n1,0.8290291181804004
+CN(C(=O)CCC(F)(F)F)c1ccc(Cl)cn1,0.7788007830714049
+CCOC(=O)[C@H](F)Sc1ccncc1N,0.7667265960708202
+COc1nc(N)ccc1C(=O)NCC(F)(F)Cl,0.8824969025845953
+C=C(Cl)C=NC1=CC=C(C(F)OSF)C(N)N1,0.8290291181804004
+OC[C@@H](O)CSc1ncc(C(F)(F)F)cc1Cl,0.76672659607082
+N=C(C[C@@H](O)C1=C(N)C(F)CC(F)=C1F)OCl,0.8824969025845953
+N[C@H](C[NH3+])c1ccc2c(c1)OC(F)(F)O2,0.8161762130223398
+CCc1nc(CCC(F)(F)F)ncc1C(=O)[O-],0.7788007830714049
+O=C(c1cccnc1SC(F)F)N1CCC1,0.76672659607082
+[NH3+][C@@H]1C[C@@H]1NC(=O)c1c(F)cc(Br)cc1F,0.76672659607082
+C[C@H](NCc1cc(F)c([O-])c(F)c1)C(N)=O,0.7788007830714049