Upload QED/positive.csv

QED/positive.csv

@@ -0,0 +1,151 @@
+smiles,score
+Cn1c(-c2cc(NC(=O)CC#N)ccc2Cl)nc2cc(Cl)ccc21,0.7535359080112257
+O=C(O)COc1ccc(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)cc1,0.8381644329503689
+CNc1nc(N2CCN(C)CC2)nc(Cl)c1OC,0.825862028080784
+CCC[C@H](C)C(=O)N[C@H](C)c1cccc(Br)c1,0.8722422592663559
+CC1=C/C(=C\c2ccccc2)C(=O)C(C)(O)C12CC2,0.7817239182725428
+COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O,0.7876586156461018
+C[C@H](COc1ccccc1)NC(=O)[C@@H](C#N)C(C)(C)C,0.8976646210764361
+COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1,0.9143568115516
+COc1ccc2c(c1)C1OCCN[C@@H]1CC2,0.7790678740014594
+OC1=C2C(=Nc3ccnn3C2c2ccc(Br)c(F)c2)CCC1,0.8146392409950913
+CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,0.8065654652913979
+Cc1cnc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)s1,0.9128667348800392
+NC1=NC(c2ccccc2)Cc2ccsc21,0.8004487247283727
+O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,0.9086831715038638
+NCc1c(N)nc(-c2ccccc2)nc1-c1ccccc1,0.7707333825104933
+CC(C)N(CC(N)=O)C(=O)c1ccc2cc[nH]c2c1,0.8723296845001077
+O=C(O)c1cc(O)c2ccc(I)cc2n1,0.7919805767467943
+CCCCOc1cc(CC2CNC(=O)N2)ccc1OC,0.7508939065988453
+O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@H]2C(Cc3ccccc3)N12,0.8486925113263095
+CC[C@](C)(NC(=O)[C@](C)(N)c1ccccc1)C(=O)[O-],0.7748406551504057
+CO[C@]1(C)C[C@H](N(C)C(=O)c2ccc3c(c2)C(=O)NC3=O)C1(C)C,0.8582866094072981
+CCCN1CCN(c2cccc3c2OCCO3)CC1,0.8314817226032802
+C1=C2C(=C(c3ccccc3)c3ccccc32)CNC1,0.8106423711789883
+CSCN1c2ncccc2C(=O)N(C)c2cccnc21,0.8487755727284494
+c1ccc2cc(N3CCNCC3)ccc2c1,0.7796454304801913
+O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)[C@H]1Cc2ccccc2O1,0.9107453445812737
+CCCN(CCC)C1CCc2cccc(CO)c2C1,0.8500362938043065
+O=C[C@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2S(=O)(=O)N1,0.7741112596243958
+N[C@H](C(=O)N1CC[C@H](F)C1)C1CCCCC1,0.7775394226803011
+COc1ccc2c(c1)CCC(CN1CCC(c3ccccc3)CC1)C2=O,0.823192332341881
+CCCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21,0.8116292261736288
+NC(=O)c1cc2c(SC3CCCCC3)cncc2s1,0.9352822925331652
+O=C1Nc2cccc3c2C1(CCN1CCN(c2ccccc2)CC1)CCC3,0.9062903814657094
+C[C@@H](NC(=O)c1ccccc1Br)C(=O)O,0.8787894335891563
+COc1ccc2cccc(CCNC(=O)C3CCCCC3)c2c1,0.9030238469486108
+Nc1ncc(Cc2cccc(F)c2)c(N)n1,0.7975823800794225
+CC(NC(=O)OCCCc1c[nH]cn1)c1ccccc1,0.7952227380618151
+CC(C)(C)C(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1,0.8388720859911654
+CCC(=O)c1ccc2c(c1)oc(=O)n2CCN1CCCCC1,0.7968535648121359
+CCC(=O)NCc1ccc(-c2noc([C@H]3CCCO3)n2)s1,0.9186117195971708
+CCCC1C(c2ccc(F)cc2)CC2C[C@H](F)C1N2C,0.8034871643479563
+COc1cccc2c1CCC[C@@H]2CN(C)CCc1ccc2c(c1)OCO2,0.7848465317654
+CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(F)cc1Cl,0.9077581677120744
+Cc1cc(Br)cc2nc(C(=O)O)cc(O)c12,0.8432441139859841
+Nc1ncc(Cc2cccc(C(F)(F)F)c2)c(N)n1,0.8752417886935191
+Nc1ncc(Cc2cccc(Cl)c2)c(N)n1,0.8318864715408134
+CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1,0.8434464355117294
+CNCCC=C1c2ccccc2CCc2ccccc21,0.8299677542138636
+CCCC1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1,0.8677557581434776
+CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0.8388667572429986
+CC1(O)OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1,0.8483510164695542
+CN1CC2CCC(C1)C2(O)c1ccccc1,0.7756943995902981
+CN[C@@H](C)[C@H]1COC(c2ccccc2)(c2ccccc2)O1,0.93562111946699
+O=C1NCN(c2ccccc2)C12CCN(C1CCc3cc(Cl)ccc3C1)CC2,0.8430038007410511
+COc1cccc2c1CCC[C@H]2CNCCc1ccc2c(c1)OCO2,0.8152351264056309
+COc1ccc(C(O)(c2ccc(Cl)cc2)c2cncnc2)c(Cl)c1,0.7610344675045221
+NC1(c2cc3ccccc3s2)CCCCC1,0.7878595718657094
+Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1,0.8066624781949647
+O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,0.847697894583369
+CC(C)NCC(O)C(C)Oc1ccc(Cl)c(Cl)c1,0.8461641264628066
+O=C1CCC(c2cccc(-n3ccnc3)c2)=NN1,0.8640529148421016
+C[NH2+][C@H](c1ccc(OC)c(C)c1)[C@@]1(C)CCCO1,0.8842049926553037
+CN(C)CCCN1c2ccccc2Sc2ccccc21,0.8288580486751157
+COc1ccc(COC2CNCCC2c2ccc(Cl)cc2)cc1,0.8975673201076027
+COc1cc(/C=C/c2ccncc2)cc(OC)c1,0.8228515664646127
+CCCc1cc2c(cc1Cl)N(C(=O)Nc1cccnc1)CC2,0.9183647276543152
+O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1,0.8823937279403311
+CC[C@]1(c2ccsc2)OC[C@H]([C@@H]2CCCCN2)O1,0.9132090553694784
+COc1ccc2c(CCNC(C)=O)c[nH]c2c1,0.8449349532973587
+Cc1cccc(OCCNc2ccncc2)c1,0.7989222809317088
+CCCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OC,0.8562192075818393
+CS(=O)(=O)c1ccc(N(CCCl)CCCl)cc1,0.7563776544269543
+CCC(C)N1CCN(c2cccc(Cl)c2)CC1,0.8149025033095172
+COc1cc2c(cc1OC)C(c1ccccc1)=NNC(=O)C2,0.9435998219034708
+COc1ccc(CCCc2cc3c(cc2OC)OCO3)cc1,0.8164400474817122
+N#Cc1ccc2[nH]cc(C3CCNCC3)c2c1,0.7831062981183522
+CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1,0.8338313072969533
+C=CCc1ccccc1OCC1=NCCN1,0.7613186485713804
+CCC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1c(C)cc(Br)cc1C,0.8535504465687315
+CCCc1cc2c(cc1O)CCO2,0.7524228110870096
+CC1CCN(c2ccc3c(c2)CN2CC(=O)NC2=N3)CC1,0.8560085755516977
+CC(C)Nc1nc(N2CCNCC2)nc(Cl)c1Br,0.8294337618579257
+Cc1cnc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)cn1,0.7889528939665863
+COc1cc(/C=C/c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc(OC)c1,0.7678632527769048
+CC1=Cc2cc(S(=O)(=O)Nc3ccccc3[O-])ccc2C1,0.9466273396741262
+C=CCOc1ccc(CNc2ccc(OC)cc2)cc1,0.7738914484556202
+CCC1CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1,0.8104277808575331
+COC(=O)c1ccccc1OCC(O)CNC(C)(C)C,0.7752689769069149
+COc1c(C(C)(C)C)cc(-c2nnc(S)s2)cc1C(C)(C)C,0.7751479986848777
+Cn1cc(-c2noc(CCN)n2)c2ccccc21,0.758951733126715
+O=C(O)CCNC1CCC2(CC1)CCN(c1ccncc1)CC2,0.8738819521186381
+CC1(O)CCCC[C@H]1N1CCC(c2ccccc2)CC1,0.890344123731574
+Clc1cccc(Cl)c1Sc1ccc(NC2=NCCN2)cc1,0.8641274457117573
+O=C(Nc1ccccc1)NC1CCN(C(=O)[C@H]2CCCC[C@H]2C(F)(F)F)CC1,0.804326519605341
+Cc1nccn1CC(=O)N1CCCC[C@@H]1CCNC(=O)c1ccccc1,0.8660736124705047
+Cc1nn(CN2CCN(C(=O)c3cccs3)CC2)c(=S)n1C1CC1,0.783415882991979
+COc1ccc2[nH]c3c(c2c1)CCCC3,0.7532578128691173
+COc1cccc(N(C)c2ccc(NC(C)=O)cc2)c1,0.9251662062490004
+c1ccc(-c2nc(C3OCCO3)[nH]c2-c2ccccc2)cc1,0.7986369765249726
+CC(=O)OC1CCCCC1N1CCC(c2ccccc2)CC1,0.796559295812461
+CCCOn1c(CC)nc2ccccc21,0.7644649077040977
+Cc1cc(C)cc(NC(=O)CC(C)C)c1,0.8056766141730386
+CN(CC(=O)O)C1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1,0.8100167182176801
+C[C@@H]1CCC[C@H](C)N1C(=O)[C@H]1C[C@H]1c1ccccc1Cl,0.798221794435619
+Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0.8143349412643328
+C/C=C(\NC(=O)CCCc1ccccc1)C(=O)O,0.7565312673342504
+C[C@@H]1CCN(C(=O)Nc2ccc(O[C@@H]3CCOC3)cc2)[C@H](C)C1,0.9276736560816988
+O=C1c2ccccc2N[C@H](CSC2=NC=NC3=NC=N[C@@H]32)N1c1ccc(Cl)cc1,0.817846121750791
+Cc1nnccc1C(=O)N[C@H](C)c1ccc(Cl)s1,0.9408668131435608
+CCC(=O)C12NC(Cc3ccccc31)c1ccccc12,0.9016900101766404
+CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,0.8200551330488968
+CCC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC,0.8160900588531735
+C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)cc2)C1=O,0.7753646851228392
+COC(=O)c1cccc(C(C)C)c1CCCn1cnc2c1NC=NCC2O,0.7634503157464732
+CN1CCN(c2nc3ccccc3c3c2CCCC3)CC1,0.801040603260474
+COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc(Cl)cc1,0.7715690881324982
+CC1=C(Cc2ncc[nH]2)CCc2ccccc21,0.832024584083128
+Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3,0.875191488403328
+Cc1c(CC(C)N)ccc2c1OCO2,0.7757259830875497
+CCCc1cc2c(c(C)c1O)CCO2,0.7800184751252851
+CCC1Nc2cccc([C@@H]3C[C@H]3CNC(C)=O)c2O1,0.8740451054730867
+CCCCC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1,0.8113954767569189
+O=C(NCc1ccc(F)cc1)OCCCc1c[nH]cn1,0.7967234215877028
+O=C(O)CN1CCC2(CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)CC1,0.8340082602787975
+CN(C)CCc1c[nH]c2ccc(Cc3nc(N)ns3)cc12,0.7583466763195553
+CCCC1=C(C(=O)OCc2ccccc2)C(c2cccc(C)c2)NC(=O)N1,0.7569582877548678
+CC(C)Oc1ccccc1NC(=O)C(=O)NCc1ccncc1,0.8286881352794682
+CCCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C,0.826107879539173
+O=C(O)CCN1CCC(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1,0.8155993333304971
+CC[C@]1(c2ccc(Cl)cc2)OC[C@H]([C@@H]2CCCCN2)O1,0.9261894711675496
+CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCC3=O)C(=O)O1,0.9086636824679976
+NC1=NC(c2ccc(F)cc2)Cc2cccc(Cl)c21,0.8493907491108097
+C[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1,0.7739857464982506
+CC(C)(C)c1ccc(C2=Cc3ccc(N)cc3C3=NCCCN23)cc1,0.780081763499114
+CC1(C)CC1C(=O)N/C(=C\c1ccccc1)C(=O)O,0.8150899262305688
+COC(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1,0.7709909021191645
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+CCCc1[nH]c2ccc(OC)cc2c1CCN(C)C,0.8633973067525313
+Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1,0.8000072533742513
+CCCc1ccc(C(=O)OC)cc1CCn1cnc2c1NC=NCC2O,0.7758143508950625
+Cn1c(=O)c2[nH]c(/C=C/c3ccccc3)cc2n(C)c1=O,0.7774481813420084
+Clc1ccc(C2C3CCC2CN(Cc2ccccc2)C3)cc1,0.773631784888035
+CCCCc1ccc(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O,0.7671710580014712
+CCCC(=O)Nc1ccc(C(=O)c2cccc(OC)c2)cc1,0.827733517116866
+OC(c1ccc(F)cc1)(c1ccc(Cl)cc1)c1cncnc1,0.8038502601600807
+Cc1cc(C)cc(O[C@H]2CCCC(C)(C)[C@@H]2O)c1,0.8658313805533814
+CCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3C2C1,0.8546369460793373
+COc1cc(Br)c2c3c([nH]c2c1)CNCC3,0.8426671046549719
+COc1ccc(C2CCC(OCCc3cccnc3)O2)cc1OC,0.777534223469839
+CN1CC(C2=NCCN2)Oc2cc3c(cc21)CCCC3,0.8454665876101786