diff --git "a/benchmark_csv/ic_50_subset.csv" "b/benchmark_csv/ic_50_subset.csv"
new file mode 100644--- /dev/null
+++ "b/benchmark_csv/ic_50_subset.csv"
@@ -0,0 +1,2001 @@
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+592,COc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1,8.798622906494941
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+595,COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(Cl)c1,7.663540266151471
+596,Nc1nccc(-c2c[nH]c3nc(Br)ccc23)n1,8.886056647693163
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+598,Nc1ncnc2n[nH]c(-c3ccccc3)c12,8.065501548756432
+599,Nc1c(C(=O)c2ccccc2)cnn1-c1cccc(F)c1,8.382475465113707
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+601,OC1(C(F)(F)F)c2ccccc2-c2ccc(-c3ccccn3)cc21,8.910094888560602
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+606,O=C(O)CCCCCC(CS)CCCC(=O)O,8.2839966563652
+607,CCCC(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1,7.99978290702777
+608,NC(=O)c1cc(-c2cccc(CO)c2)cc2cc[nH]c12,8.59999938302362
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+610,CC1=CC(=NC(C)C)c2ccccc2C1=O,8.397940008672037
+611,O=C(O)CC1CCCC2(CCNC(C(=O)O)C2)C1,8.366733588844575
+612,CC1Sc2nnc(-c3n[nH]c4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1,8.086186147616283
+613,Clc1ccccc1-c1ccc(Oc2cncc3sc(-c4nn[nH]n4)cc23)cc1,8.823908740944319
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+615,NC(CC(=O)Nc1ccc(-c2ccccc2)cc1)C(=O)O,8.698970004336019
+616,CC(C)n1nc(-c2ccn3ccnc3c2)c2c(N)ncnc21,8.119186407719209
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+619,CCCCCCCc1cccc2cncn12,8.481486060122112
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+629,Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCC1,8.823908740944319
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+723,O=C(O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccccn1,7.6020599913279625
+724,COc1ccc2nc(Cl)c(/C=C/C(=O)c3ccc4c(c3)OCO4)cc2c1,7.031517051446065
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+727,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)c(Cl)cc21,4.601999194356185
+728,O=C1NCCCC1Cc1ccccc1,5.841637507904751
+729,N=c1ccc(-c2ccccc2)nn1CCCC(=O)O,8.920818753952375
+730,COc1cc2c(cc1Cl)C(c1ccccc1)=NCC2,8.200000237109354
+731,O=C1c2ccccc2Cc2c1ccc(O)c2O,8.397940008672037
+732,CCCCCSc1ccccc1OC(C)=O,8.301029995663981
+733,Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O,8.853871964321762
+734,NC(=S)N/N=C/c1cc(CN2CCOCC2)c(N)cn1,7.958607314841775
+735,N#Cc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2,7.494850021680094
+736,Nc1ccc2oc(=O)c(CN3CCCC3)cc2c1,8.423658649794207
+737,N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O,8.351639989019068
+738,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,8.187086643357144
+739,NCCNC(=O)c1ccc(Cl)cc1,5.854959059962976
+740,O=c1oc2ccccc2cc1-c1ccsc1,7.876148359032914
+741,Nc1nc2c(-c3cccnc3)nccc2[nH]1,7.221848749616356
+742,[N-]=[N+]=NCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,7.576754126063192
+743,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12,8.18045606445813
+744,CC(C)Oc1cncc(-c2ccc3nc(N)sc3c2)c1,8.899998417198647
+745,COc1ccc2c(c1)-c1ccccc1C2(O)C(F)(F)F,8.30900696790013
+746,c1ccc(-c2cc3nccnc3[nH]2)nc1,7.275724130399211
+747,COc1cccc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1,8.863279432843592
+748,COc1ccc(-c2nc(-c3ccnc(N)n3)sc2C(N)=O)c(Cl)c1,7.97469413473523
+749,Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1,8.87942606879415
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+751,O=C1NS(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])c2c1sc1ccccc21,7.920818753952375
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+754,O=C(Nc1cc(C2CC2)[nH]n1)c1cccc(Cl)c1,9.0
+755,COc1nc2c(N(C)C)ncnc2n1Cc1ccccc1,8.268801388729079
+756,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,6.847711655616943
+757,CCNC(=O)Nc1ccc(C(=O)Nc2ccncc2)cn1,8.455931955649724
+758,OC[C@@H]1N[C@H](CO)[C@@H](O)C(O)[C@@H]1O,8.3767507096021
+759,CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C\c1cccc(O)c1,8.130768280269024
+760,O=NCc1ccccc1-c1ccc2c(c1CN=O)OCO2,6.7447274948966935
+761,C=CCOC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O,8.192464971931146
+762,N#Cc1ccc(Cn2ccnc2)cc1OCCc1ccccc1,8.154901959985743
+763,CCN(C)CCCCC(=O)N(O)CCC(=O)O,7.2076083105017466
+764,CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4cnnc4)cc3n2n1,7.036212172654444
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+766,CC(C(=O)O)c1nn(C)c2nc(N)[nH]c(=O)c2c1=O,7.703334809738469
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+768,Cc1nn(C)c2c(=O)[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc12,8.638272163982407
+769,COc1cccc(-c2nc3ccc(N(C)C)cc3c(=O)[nH]2)c1,8.455931955649724
+770,COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1,7.97469413473523
+771,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,6.9299621333922445
+772,CC(=O)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1,7.804100347590766
+773,N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN,8.795880017344075
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+775,CO/N=C(\C(=O)NCP(=O)(O)O)c1cccs1,7.6777807052660805
+776,O=C(Nc1nnc(C(F)(F)F)s1)C1C(=O)N2c3ccccc3Sc3cccc1c32,8.920818753952375
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+1048,c1nc(N2CCC3(CCCCN3)CC2)c2[nH]cnc2n1,6.94692155651658
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+1050,COCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,5.6330002346115595
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+1059,O=C(O)COc1cccc(-c2cc3ccccc3[nH]c2=O)c1,6.991399828238082
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+1063,Nc1nc2cccnc2n1CC(O)c1cccc(Cl)c1Cl,8.2839966563652
+1064,NC(N)=NCCC[C@H](N)C(=O)N1CCCC1,8.721246399047171
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+1067,COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC,8.040958607678906
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+1074,C=CCc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1O,7.698970004336019
+1075,NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12,8.1249387366083
+1076,CCN1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S,6.721246399047171
+1077,Nc1n[nH]c(N)c1N=Nc1ccncc1,8.876148359032914
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+1079,O=C(NCCS)C(=O)Nc1ccccc1,8.55284196865778
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+1084,Clc1ccc2sc(SCc3cn(Cc4ccccc4Cl)nn3)nc2c1,7.698970004336019
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+1088,CC1=NC(SCc2ccc(Cl)cc2Cl)=NC(=O)C1,6.66354026615147
+1089,C[C@H]1C[C@H]2CSC(N)=NC2(c2cc(C#N)ccc2Cl)CO1,8.63264407897398
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+1093,CC(=O)c1cccs1,6.823908740944319
+1094,CCC1CCCCNC1=O,5.494850021680094
+1095,COc1ccc2c(c1)[nH]c1c(C)nccc12,7.7447274948966935
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+1103,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,7.809999051930338
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+1106,CCOC(=O)c1c(-c2ccc(C)cc2)nc2ccc(C)cn12,8.939302159646388
+1107,O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnco2)cc1,7.920818753952375
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+1109,O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(F)cc1,6.333669255698031
+1110,COc1ccc(N=Cc2ccc(S(N)(=O)=O)cc2)cc1OC,7.504872118757067
+1111,O=C(O)/C=C/c1cc(Br)c(Br)c(Br)c1Br,8.154901959985743
+1112,O=c1cc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccc(F)cc2)cc[nH]1,7.841637507904751
+1113,O=[N+]([O-])c1c(O)c(F)c(OCc2ccc(-c3ccccc3)cc2)c(F)c1F,6.698970004336019
+1114,COC(=O)Nc1nc2ccc(C(=O)c3cc(CN)cs3)cc2[nH]1,6.920818753952375
+1115,CCOC(=O)c1cc(-c2ccc(NC(C)=O)cc2)n[nH]1,4.638272163982407
+1116,CC(C)CC(N)P(=O)(O)Oc1ccccc1,8.031517051446064
+1117,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1,7.045757490560675
+1118,COc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1,8.431798275933005
+1119,COc1ccc2c(c1)OCC(C(=O)c1cc(O)ccc1O)=C2,8.400116927926312
+1120,COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C,7.313363730737707
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+1123,NNC(N)=O,8.173925197299173
+1124,NC1=NC(c2ccccc2)Cc2cccc(Cl)c21,8.221848749616356
+1125,COc1ccc(CNC(=S)SC[C@H](NC(C)=O)C(=O)O)cc1,5.531652669587842
+1126,COc1ccc(-c2cc3cc(Cl)ccc3oc2=O)cc1,8.317854923626168
+1127,CCOC(=O)[C@@H](C)NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12,7.2839966563652006
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+1130,O=c1[nH]c2cc(Br)c3c(c2[nH]c1=O)CCCN3,8.045757490560675
+1131,COc1cc2nc(C)nc(-c3cc(O)cc(O)c3)c2cc1OC,7.628932137728263
+1132,CC1(C)CC12CCOC2=O,8.943095148663527
+1133,O=C1Nc2ccc(NCC(O)CCl)c3cccc1c23,6.552841968657781
+1134,O=C(Nc1ccc(Oc2cc(Br)cc(C(F)(F)F)c2)cc1)c1c(F)cccc1Cl,8.6345120151091
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+1138,CNc1c(C(=O)OC)c(C)nc2c1c1ccccc1n2C,7.767003889607846
+1139,CCn1cnc2ccc3nc(C(=N)OC(C)C)sc3c2c1=O,8.366531544420413
+1140,CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12,7.860120913598763
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+1147,Nc1nc(N)c2c(COc3ccc(F)cc3F)cccc2n1,8.698970004336019
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+1151,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,8.387216143280265
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+1157,Cc1nc(-c2ccc(P(=O)(O)O)o2)c(CC(C)C)o1,8.221848749616356
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+1161,O=C1N=c2ccccc2=C1c1sc(Nc2ccc(O)cc2)nc1O,7.853871964321762
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+1300,O=C1NCCC(c2[nH]c(NCCO)nc2O)=C2C1=Nc1ccsc12,8.769551078621726
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+1302,COc1cc(/C=C/C(=O)c2ccccc2)cc(OC)c1OC,7.795880017344075
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+1307,COC(=O)c1c[nH]c2ncc(-c3ccccn3)cc12,8.619788758288394
+1308,COc1ccc2nnc3c(C)nc(-c4ccc(F)cc4C)n3c2n1,8.939302159646388
+1309,CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccc(F)c(Cl)c1,9.0
+1310,O=C(O)c1ccc(Nc2nc3sc4c(c3c(=O)s2)CCCC4)cc1,7.667561540084395
+1311,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12,7.560667306169737
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+1313,CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(=O)O,7.962573502059376
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+1315,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,8.30539480106643
+1316,Cc1ncc(Cc2csc(CCO)c2C)c(N)n1,6.366531544420414
+1317,COc1ccc(-c2nn(C3CNC3)c3ncnc(N)c23)cc1O,8.292429823902063
+1318,CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)c(Cl)c(Cl)c3)C(=O)CC2)cc1,8.602059991327963
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+1320,COc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1,8.397940008672037
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+1322,Cc1nc(-c2cccc(C(N)=O)c2)n2c1c(C)nc1scnc12,8.525783735923746
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+1327,O=C1C=C(c2cccc(O)c2)S(=O)(=O)N1,8.869666231504993
+1328,O=C(O)[C@@H]1C[C@H]2C[C@H](CSc3nn[nH]n3)CC[C@H]2CN1,7.331303540227835
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+1330,COC(=O)c1cc2ccccc2cn1,7.87942606879415
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+1333,CC(C)(C)OC(=O)Nc1cccc(C2=N[C@H](C(=O)O)CS2)c1,7.130181792020672
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+1338,O=C(O)c1cc(-c2ccc3ncccc3c2)ccc1O,7.657577319177793
+1339,CCN1CCc2c1ccc(CC(C)N)c2C,8.1249387366083
+1340,NC(=O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21,8.096910013008056
+1341,CCOC(=O)C1Cc2c(sc3ccccc23)CN1,5.824198367151721
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+1501,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,7.769551078621726
+1502,NC1=N[C@@]2(c3cc(F)ccc3F)CO[C@@H](C3CC3)C[C@H]2CS1,8.847711655616944
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+1533,Cc1cnccc1NC(=O)C1=C(O)CCn2c1nc1ccccc12,8.019996628416253
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+1536,COc1cc2ncc3cnc4ccccc4c3c2cc1OC,8.127843727251706
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+1539,O=C1CN2Cc3cc(OCCn4ccnc4)ccc3N=C2N1,8.698970004336019
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+1541,O=C(Cc1ccccc1)Nc1ccc2nc[nH]c2c1,7.045757490560675
+1542,O=C(Nc1ccc(F)cc1F)C1C(=O)N2CCCc3cc(F)cc1c32,8.522878745280337
+1543,N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(C(=O)O)cc1,8.721246399047171
+1544,CC(=O)c1sccc1NC(=O)c1ccccc1C(=O)O,6.5376020021010435
+1545,Cc1cc2ccnc(NC3CCNCC3)c2[nH]c1=O,7.847129418623137
+1546,O=[N+]([O-])/C=C/c1cccc(OCc2cccc(Cl)c2)c1,8.453457336521868
+1547,O=C(O)c1cc(S(=O)(=O)O)ccc1O,6.5376020021010435
+1548,NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1ccc(CCC(=O)O)o1,8.229147988357855
+1549,N[C@@H](CC(=O)N1CCSC1)Cc1ccc(F)c(F)c1,7.4699284311626215
+1550,CCn1c(=O)sn(C(C)C)c1=O,7.455931955649724
+1551,Nc1nc2c(c(=O)[nH]1)N=C(Cc1ccccc1)CO2,7.552841968657781
+1552,N#Cc1ccc2c(c1)[nH]c1ncnc(N3CCOC(CN)C3)c12,8.0
+1553,O=C(NCCO)c1cnc2c3c(cccc13)-c1ccccc1C2=O,7.744968836654449
+1554,O=C1NC(=S)S/C1=C\C1CCCCC1,7.292429823902063
+1555,NCCCSCCCN,7.080921907623926
+1556,COn1c(-c2ccccc2)c(CO)c2cc(C#N)c(C#N)cc21,8.30189945437661
+1557,Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl,8.4089353929735
+1558,CCC1Oc2c(Cl)cc(Cl)cc2C2CC(C)=NN2C1=O,8.330683119433887
+1559,C=CCNC(=O)N1N=C(OS(C)(=O)=O)CC1(C)C,6.826813731587726
+1560,O=C(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NO,8.80799040734633
+1561,CCCc1cc(-c2nc(-c3ccc(OC)cc3)cs2)ccn1,7.886056647693163
+1562,Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)cc2)n1,7.396855627379818
+1563,NN1C(=O)c2c(-c3ccccc3)cc3[nH]c4ccc(O)cc4c3c2C1=O,8.236572006437063
+1564,CN(c1ccncc1)n1ccc2cc(Br)ccc21,8.449771646944907
+1565,N#CCc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1,7.5718652059712115
+1566,CC(C)(C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1,7.7447274948966935
+1567,CC(C)C1C(=O)N(O)C(=O)c2ccccc21,7.449771646944906
+1568,Cc1sc2nc(-c3cc(O)ccc3O)[nH]c(=O)c2c1C,8.031517051446064
+1569,CC(C)(C)c1ccc(-c2nc(C(N)=O)c(N)o2)cc1,8.200659450546418
+1570,NCc1cc(Br)ccc1OCc1ccc(Cl)cc1,8.769775948089478
+1571,O=C(O)Cc1nn(Cc2cc3cc(Br)ccc3s2)c(=O)c2ccccc12,9.0
+1572,COc1ccc2c(c1)CNc1c(Nc3ccc(Cl)cc3)ncnc1O2,8.236572006437063
+1573,COc1ccc(-c2ccc(O)cc2)cc1,8.619788758288394
+1574,COC(=O)Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21,8.301029995663981
+1575,Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCNC1,7.0
+1576,Cc1ccc2c(C(=O)O)c(O)c(-c3ccc(Cl)cc3)nc2c1C,9.0
+1577,N#C/C(=C\c1ccc(-c2cccc(C(=O)O)c2)s1)c1nc2ccccc2s1,8.24184537803261
+1578,CSc1nc(O)c(/C=C2\C=Nc3ccc(Br)cc32)[nH]1,8.057991946977687
+1579,Nc1ccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1,7.863279432843593
+1580,NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)cc1,7.995678626217358
+1581,C/C(=C\c1ccc(O)cc1)c1cc(O)cc(O)c1,8.721246399047171
+1582,O=c1ssc(=O)n1-c1ccccc1,7.920818753952375
+1583,N#CCCNCCCCCCCN=C(N)N,7.017728766960431
+1584,CN(C)c1ncnc2c1nc(Br)n2Cc1ccccc1,8.521917124581742
+1585,Cc1ccnc2[nH]c(-c3ccc(Cl)cc3)cc(=O)c12,8.318758762624412
+1586,O=C(NO)c1cccc(NC2CCCCC2)c1,8.440046717732498
+1587,Clc1ccc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)cc1,8.034798298974088
+1588,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,8.022276394711152
+1589,N[C@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,7.204815410317576
+1590,O=C(/C=C/c1cccnc1)c1cccc2ccccc12,8.221848749616356
+1591,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1-c1cccs1,8.008773924307505
+1592,CCc1nnc2c(NC(C)C)nc3ccc(Cl)cc3n12,8.698970004336019
+1593,CCO[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O,7.301029995663981
+1594,O=C1NCCOC1Cc1cccc(C(F)(F)F)c1,8.187086643357144
+1595,CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21,8.782516055786093
+1596,O=C1CC2CCc3nn4ccccc4c3C2=NN1,8.154901959985743
+1597,Oc1cc2ccccc2cc1Cc1ccccc1,7.455931955649724
+1598,CS(=O)(=O)Nc1cc(-c2cnc(N)nc2)cnc1Cl,8.800000874803203
+1599,O=C(/C=C/c1ccccc1)N/N=C/c1ccccc1O,7.282329496997738
+1600,COc1ccc2c(CN(C)C)cc(=O)oc2c1,7.129596094720973
+1601,O=C(O)C(=O)c1c(O)c(=O)[nH]c2ccccc12,8.744727494896694
+1602,CC[C@H]1NC[C@H](O)[C@@H]1O,6.045757490560675
+1603,FC1CCc2cn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc21,8.537602002101044
+1604,N#Cc1ccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)cc1,9.0
+1605,O=c1[nH]c2c(O)cccc2n1-c1nc2ccccc2[nH]1,7.6777807052660805
+1606,O=C1NC(=S)N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1,7.489454989793388
+1607,O=S(=O)(c1ccccc1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21,6.6020599913279625
+1608,Cc1[nH]ncc1-c1cc2nc(CN3CC[C@H](F)C3)[nH]c(=O)c2s1,8.346787486224656
+1609,Cn1cc(NC(=O)c2cccc(-c3ccnc(N)c3)n2)c(C(N)=O)n1,7.6020599913279625
+1610,N#CC1=Cc2ccccc2CC=C1,8.238824186844269
+1611,O[C@H]1CCOc2ccccc21,6.285670240254767
+1612,CN(c1ccccc1)c1nc(Cl)nc2ccccc12,8.397940008672037
+1613,O=C(O)c1cc2ccc([N+](=O)[O-])cc2[nH]c1=O,8.886056647693163
+1614,COc1cccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c12,8.638272163982407
+1615,CC(c1cccc(O)c1)n1cnc2c(=O)[nH]cnc21,8.657577319177793
+1616,COc1cc2ccc(=O)oc2cc1O,6.773142429711276
+1617,CCCCc1sc(-c2ccccc2)nc1O,7.7447274948966935
+1618,N#Cc1ccccc1-c1ccc(CNc2ccc(O)cc2)cc1,7.461175011062096
+1619,CCCNC(=O)Cn1c(-c2ccc(Cl)cc2)nc2cccnc21,8.899629454882437
+1620,Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)O)cc3)ccc2n1,9.0
+1621,O=C(N/N=C/c1ccccc1O)Nc1ccncc1,6.609418121449565
+1622,CC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21,8.657577319177793
+1623,Oc1cccc(Nc2ncnc3ccc(-c4ccccc4)cc23)c1,8.178028182357957
+1624,O=C(CCCCCCC(=O)Nc1ccccc1)NO,8.211124884224583
+1625,CS(=O)(=O)c1ccc(-n2nnnc2-c2ccc(Cl)cc2)cc1,7.494850021680094
+1626,O=c1c2cccnc2ncn1Cc1nnc(CCc2ccc(Cl)cc2)o1,8.661543506395395
+1627,c1ccc(CNc2nc(-c3ccncc3)nc3ccsc23)cc1,8.769551078621726
+1628,O=S(=O)(Nc1ccc(-c2nnco2)cc1)c1cc(Cl)cc(Cl)c1,8.61261017366127
+1629,O=C1NC(=O)C2C=CNC2N1,7.518557371497695
+1630,Oc1ccc(/C=N/NC(=S)Nc2cccc(O)c2)cc1,7.544000082581728
+1631,[N-]=[N+]=Nc1ccc(C(N)=NCCCC(=O)O)cc1,8.045757490560675
+1632,Nc1ncc(NCc2cccc3ccccc23)c(N)n1,8.229147988357855
+1633,CNC(=O)C(=O)c1c(O)c(=O)[nH]c2cc(Cl)cc(Cl)c12,8.42021640338319
+1634,Oc1ccc(-c2csc(Nc3ccccc3O)n2)c(O)c1,7.698970004336019
+1635,O=c1[nH]c(/C=C/c2ccccc2)nc2ccccc12,7.958607314841775
+1636,O=C(CNc1ccccc1)N/N=C/c1ccncc1,8.744727494896694
+1637,COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O,8.397940008672037
+1638,CC(=O)N1CCc2c(c(=O)[nH]c3onc(C)c23)C1,8.85078088734462
+1639,O=C(/C=C/c1cccs1)c1cc(O)c(O)c([N+](=O)[O-])c1,7.201349354554731
+1640,Cc1cc2ccnc(NCCCN(C)C)c2[nH]c1=O,7.200000237109354
+1641,Cn1c(=O)[nH]c2ccc(OCc3ccc(Cl)cc3)cc21,7.248720896016658
+1642,Nc1ncnc2c1nc(-c1ccccc1)n2-c1ccccc1,7.785156151952302
+1643,COc1ccnc(CCc2nc3nc(OC)ccc3[nH]2)c1,7.0
+1644,Cc1ccc2nc(/C=C/c3ccccc3)[nH]c(=O)c2c1,8.698970004336019
+1645,NC(=O)c1cc2c(Sc3ccccn3)cncc2s1,7.187086643357144
+1646,CCOC(=O)COc1cc(C(=O)O)c(O)c2ccccc12,7.031517051446065
+1647,Cc1nnc(C(CC(=O)O)c2cccc(-c3ccncc3)c2)o1,7.6595558851598815
+1648,Cc1ccncc1-c1ncc(Cl)cc1-c1ccc(S(C)(=O)=O)cc1,8.753255290276158
+1649,O=C(O)c1cnn(-c2ccc(COCc3cccc(Cl)c3)cn2)c1,8.769551078621726
+1650,CC(NC(C)(C)C)C(=O)c1cccc(Br)c1,8.21824462534753
+1651,CC(C)[C@H](N)C(=O)NCC(=O)O,5.95999928552668
+1652,CC(NC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)C(=O)O,7.397831448621003
+1653,CCOC(=O)c1sc(-c2ccnc(N)c2)nc1-c1ccccc1,7.701146923590294
+1654,S=C(Nc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,8.443697499232712
+1655,Fc1ccc(C2(c3ccc(F)cc3)CN=C(c3cnccn3)N2)cc1,8.468521082957745
+1656,Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O,7.721246399047171
+1657,O=S(=O)(Nc1ccncc1NC1CCCCCC1)C(F)(F)F,8.790484985457368
+1658,COc1cccc2c1CCC1C(c3ccncc3)C21,8.474955192963154
+1659,COc1cccc(-c2cc3nccnc3[nH]2)c1,8.497417217441038
+1660,CCOC(=O)c1c(N)sc(-c2ccc(OC)cc2)c1C,8.065501548756432
+1661,CCOC(=O)c1cc2cc(C(N)=O)ccc2[nH]1,7.4089353929735005
+1662,N=C(COS(=O)(=O)[O-])C(=O)[O-],6.3585258894959
+1663,Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,7.40000018605658
+1664,O=C(O)C1CN(c2cccc(P(=O)(O)O)c2)CCN1,7.080921907623926
+1665,O=C(O)[C@H]1C[C@@H]1c1nc2sc3c(c2c(=O)[nH]1)CCC3,8.187437059891643
+1666,O=C1CC(c2ccc(O)cc2O)Oc2cc(O)ccc21,7.248720896016658
+1667,COC(=O)C1NCCc2c1[nH]c1ccc(OC)cc21,7.327902142064283
+1668,Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CNC1,8.939302159646388
+1669,OCc1cc2c(cn1)[nH]c1ccccc12,8.832682665251824
+1670,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,7.9446216686249995
+1671,Nc1nc(OCCc2ccccc2)c2[nH]cnc2n1,7.187086643357144
+1672,Oc1c(Cc2ccccc2)cccc1Cc1ccccc1,7.2839966563652006
+1673,CC(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,8.698970004336019
+1674,O=Cc1cccc(OCc2ccccc2)c1,8.707743928643524
+1675,COc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1,8.31695296176115
+1676,CNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1,8.207608310501746
+1677,CC(CCn1cnc2ccc(Cl)cc2c1=O)n1ccnc1,8.096910013008056
+1678,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,6.795880017344075
+1679,CC(C(=O)N(C)O)c1ccc2c(c1)C(=O)c1ccccc1CO2,8.886056647693163
+1680,O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)cc1,8.823908740944319
+1681,Cc1cc(N2CCCCC2)nc2ccccc12,8.749579997691106
+1682,O=C(OCCCCOc1ccccc1)c1cccc(=S)[nH]1,7.107905397309519
+1683,Nc1nccc(-n2ccc3ccc(F)cc32)n1,7.468521082957745
+1684,COc1ccc2ncc(-c3ccc(C(F)(F)F)cc3)n2n1,8.55284196865778
+1685,N#Cc1c[nH]c2cc(OCc3ccccc3)ccc12,7.1438755557577
+1686,O=c1cc(S)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1,5.774690718274137
+1687,C=Cc1cccn1N(C)c1ccncc1,7.872895201635193
+1688,COc1cccc(C(=O)Nc2nc(C)cs2)c1,8.040958607678906
+1689,COc1ccc(S(=O)(=O)CCC(C)S)cc1,8.096910013008056
+1690,COc1cc(Br)cc2[nH]cc(-c3cnc(-c4ccc[nH]4)o3)c12,8.431798275933005
+1691,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,7.620042170655299
+1692,Nc1ccc(-c2cc(=O)c3cc(N)c(O)c(N)c3o2)cc1,6.122628654130226
+1693,CCCNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)=N2,7.609064892896621
+1694,O=c1cc(-c2ccc(F)cc2)oc2ccc3ccccc3c12,7.9051796196452
+1695,O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl,4.0
+1696,Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O,8.89636729479026
+1697,Cc1cccc([N+](=O)[O-])c1N=Cc1coc2ccccc2c1=O,6.318568800339801
+1698,c1ccc(-c2ccccc2OCC2=NCCN2)nc1,8.689999562814496
+1699,CCOC(=O)CCn1cc(C(C)=O)c2ccccc21,7.402853512166304
+1700,N#Cc1cnc(Nc2ccccc2)nc1-c1ccccc1,9.0
+1701,Clc1ccc(SSc2nccs2)cc1,8.987765543582988
+1702,O=C1/C(=C/c2ccccn2)CNC/C1=C\c1ccccn1,8.823908740944319
+1703,c1ccc(CNc2nc(-c3cccnc3)nc3ccsc23)cc1,7.853871964321762
+1704,O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,8.397940008672037
+1705,NC(=O)c1n[nH]nc1-n1nnc2cc(C(F)(F)F)ccc21,7.430000267796054
+1706,Cc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1,7.730487055782084
+1707,COC(=O)c1cc2[nH]c(=O)c(=O)[nH]c2c2c1CN(C)CC2,7.356547323513812
+1708,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1,8.886056647693163
+1709,Cc1nc(N[C@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N,7.714442690992226
+1710,COC(c1ccccc1)C1OC1c1ccccc1,7.468521082957745
+1711,O=C(O)/C=C/c1ccc(O)c(O)c1,7.045757490560675
+1712,CCOC(=O)c1cc2c(cn1)sc1ccccc12,8.818407918514174
+1713,COc1cc2c(cc1OC)C(=O)C(C(=O)c1ccc(Br)cc1)C2,7.346787486224656
+1714,Fc1ccc(Br)c(F)c1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21,7.651695136951839
+1715,COc1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1,8.296708621881338
+1716,CCc1cccc(NC(P(=O)(O)O)P(=O)(O)O)n1,7.259637310505756
+1717,O=C(NCc1ccc(F)cc1)c1c(O)c(=O)[nH]c2ccc(Cl)cc12,7.7447274948966935
+1718,Oc1cc2[nH]c3c(O)c(O)cc(Br)c3c2cc1O,7.769551078621726
+1719,Cc1cc(C=O)cc(C)c1OP(=O)(O)O,5.301029995663981
+1720,Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12,9.0
+1721,COc1cc(C=O)ccc1O,7.806875401645538
+1722,CC(C(=O)c1cccc([N+](=O)[O-])c1)N1CCCCC1,8.0
+1723,N#Cc1cccc(Nc2ncnc3ccc(F)cc23)c1,8.863279432843592
+1724,C#CCOC(=O)c1c(O)c2ccc(Cl)cc2[nH]c1=O,8.045757490560675
+1725,Cc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1,8.1249387366083
+1726,Cc1cccc(-c2[nH]nc3ncnc(N)c23)c1,8.244125144327509
+1727,CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,7.7594507517174005
+1728,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,7.443697499232712
+1729,c1ccc2cc(-c3ccnn3-c3ccncc3)ccc2c1,7.377785977033705
+1730,Cc1sc(N=C(N)N)nc1-c1c[nH]c2ccccc12,8.119186407719209
+1731,O=C(O)c1ccnc(-n2nccc2CCc2ccccc2)c1,9.0
+1732,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1,7.3979400086720375
+1733,C[C@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O,8.712198270069774
+1734,COc1ccc2nc(-c3ccccc3)c(=O)n(CC(=O)O)c2c1,8.27523275435369
+1735,Brc1ccc2[nH]ncc2c1,7.431798275933005
+1736,O=c1nc(N2CCOCC2)cc(NCc2cccc(Cl)c2Cl)[nH]1,7.0
+1737,Cc1cccc(N2C(=O)C=CC2=O)c1,8.560667306169737
+1738,O=C(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NO,8.80799040734633
+1739,CC(C)n1nc(-c2ccc(C(N)=O)c(Cl)c2)c2c(N)ncnc21,8.508638306165727
+1740,CC(C)OC(=O)/C=C/Cn1cnc(-c2cccc(Cl)c2)n1,9.0
+1741,CC(C)(C)c1cc(OC(=O)c2ccc(Cl)cc2Cl)ccc1O,7.991399828238082
+1742,c1cncc(-c2ccc3cccc4c3c2CC4)c1,8.610479534153622
+1743,CCc1c(C)nc2ncnn2c1Nc1ccc(OC(F)(F)F)cc1,8.498940737782249
+1744,N=C(N)CCN1c2ccccc2Sc2ccc(Cl)cc21,6.512861624522813
+1745,CC(C)OC(=O)c1c(-c2ccc3c(c2)OCO3)csc1N,7.6777807052660805
+1746,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,8.232473100591617
+1747,O=C(O)COc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O,8.349692476868064
+1748,CN(C)CCOc1ccc(-c2nc3ccccc3[nH]2)cc1,7.9714287473074625
+1749,Cc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1,8.97469413473523
+1750,CCN(CC)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1,7.602029591778201
+1751,Cn1cc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)cn1,7.603800652904264
+1752,COc1cc(/C=C\c2ccc(Cl)c(N)c2)cc(OC)c1OC,8.520000247408364
+1753,C=CCOC(=O)/C(C#N)=C/c1cc(Br)c(O)c(OC)c1,7.504455662453552
+1754,N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,8.0
+1755,O=[N+]([O-])/C=C/c1ccc(Br)o1,7.592609095529268
+1756,O=C(N=NCc1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1,8.847711655616944
+1757,COc1ccc2c(c1)[nH]c1c(C)nccc12,7.455931955649724
+1758,CSc1cccc2[nH]cc(CCN(C)C)c12,6.82102305270683
+1759,Cn1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc1/C=C/C(=O)NO,7.531652669587842
+1760,Cc1ccccc1-c1cc(-c2cn[nH]c2-c2ccccn2)ccn1,8.400007822415901
+1761,N#CC(=C1/Nc2ccccc2S1)/C(C#N)=C1\Nc2ccccc2S1,7.371611069949688
+1762,Cn1c2ccccc2c2c1cnc1c3ccccc3n(C)c12,8.71712573575391
+1763,O=c1cc(Sc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O,8.10790539730952
+1764,CCCS(=O)(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,8.173277479831007
+1765,Oc1cccc(O)c1-c1cnc[nH]1,8.275724130399212
+1766,Nc1ccccc1S(N)(=O)=O,8.578396073130168
+1767,c1n[nH]cc1-c1cnc2ncc(-c3cn[nH]c3)n2c1,8.301029995663981
+1768,NC(=O)c1ccc(NCc2cccc(Cl)c2)c2cncnc12,7.920818753952375
+1769,C#Cc1ccc(CNC(=O)c2cc(C(=O)CCl)cn2C)cc1,7.356547323513812
+1770,CCC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO,7.0655015487564325
+1771,O=C(N/N=C/c1ccc(O)cc1)c1nc2ccccc2[nH]1,7.614393726401688
+1772,O=C1C=CC(=O)N1c1ccc(O)cc1,7.889410289700751
+1773,c1ccc(Nc2ncc(-c3ccccc3)o2)cc1,8.522878745280337
+1774,N#Cc1cnn(C(=NC2CCCC2)C(=O)c2ccc(Br)cc2)c1N,8.531652669587842
+1775,N#CN=C1SCCN1Cc1ccc(Cl)nc1,6.920818753952375
+1776,O=C(O)c1ccnc(-n2nccc2-c2ccc(Br)cc2)c1,9.0
+1777,O=c1[nH]c2cc3ccccc3cc2[nH]c1=O,7.795880017344075
+1778,N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,6.2076083105017466
+1779,COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1,8.455931955649724
+1780,CC(=O)NCCCCC(N)C(=O)N1CCCC1,8.0
+1781,CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,8.0
+1782,C[C@@H](O)c1ccc2ccccc2c1,7.102372908709558
+1783,Fc1ccccc1CSc1nnc(-c2cnccn2)n1-c1ccccc1,7.753255290276159
+1784,O=c1[nH]oc2c1CNCC2,6.795880017344075
+1785,CN1C(C(=O)N/N=C/c2ccccc2)=C(O)c2ccccc2S1(=O)=O,7.675717544702307
+1786,Cc1cccc(Nc2ccccc2C(=O)O)c1C,7.2441251443275085
+1787,O=S(=O)(Nc1ccc(O)c(-c2ccccc2O)c1)c1cc(Cl)ccc1Cl,7.7121982700697735
+1788,O=C(O)c1cc2cc(/C=C/c3cccc([N+](=O)[O-])c3)ccc2cc1O,8.013228265733755
+1789,Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O,8.65091683122041
+1790,Nc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cccs3)ccc12,7.443697499232712
+1791,O=C(O)Cc1ccc(S(=O)(=O)NCC(=O)NO)cc1,8.298432014944073
+1792,N=c1ccc(-c2cccc(N)c2)nn1CCCC(=O)O,7.511288567880362
+1793,C[C@]12N[C@H](Cc3cc4ccccc4cc31)c1ccccc12,7.050609993355087
+1794,COc1cc(OC)cc(C(=O)On2nnc3ccccc32)c1,7.213958789757446
+1795,COc1ccccc1N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,8.00436480540245
+1796,Cc1ccc2oc(-c3ccc(C(C)C)cc3)c(O)c(=O)c2c1,7.585026652029182
+1797,N[C@@H](CC(=O)Nc1ccc2oc3cc(F)c(F)cc3c2c1)C(=O)O,9.0
+1798,Brc1ccc(Nc2nc(-n3cnc4ccccc43)cs2)cc1,7.0
+1799,O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2Nc1cccc2c1OCO2,7.826813731587726
+1800,CC1(C)C=C(c2cccc[n+]2[O-])c2cc(C#N)ccc2C1=O,8.443697499232712
+1801,O=C(O)CCNC(=O)[C@@H](CS)Cc1ccccc1,7.494850021680094
+1802,COc1cc(Cc2cnc(N)nc2N)cc2c(C)ccnc12,7.698970004336019
+1803,CC1CCC/C(=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)C1,7.358724242768087
+1804,Cc1ccc(C(=O)Nc2cnn(Cc3c(C)noc3C)c2)o1,8.496209316942819
+1805,Cc1cccc(Nc2ccccc2C(=O)O)c1C,8.407823242604133
+1806,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,8.721246399047171
+1807,NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)/C=C/c1ccccc1C(F)(F)F,8.55284196865778
+1808,Nc1nc2c(-c3ccco3)nccc2[nH]1,7.468521082957745
+1809,COc1cccc2cc(C#N)cnc12,8.173925197299173
+1810,c1ccc2[nH]c(-c3cnccn3)nc2c1,7.482804102050026
+1811,O=C(O)[C@H]1NC[C@@H]2ONC(=O)[C@H]12,8.102372908709558
+1812,Nc1c2c(nc3ccccc13)CCC(O)C2,8.752026733638193
+1813,O=C(O)CSc1ncnc2cc(-c3ccc(Br)cc3)sc12,8.318758762624412
+1814,O=C(O)c1ccnc(C(=O)O)c1,7.823908740944319
+1815,Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1,8.422508200162774
+1816,COc1cc2ncnc(Nc3cccc(SC)c3)c2cc1OC,8.301029995663981
+1817,O=C(NOc1ccccc1)Nc1csc(Cc2ccccc2)n1,7.698970004336019
+1818,O=C1NC(=O)C(Cc2ccc(O)cc2)S1,6.647817481888637
+1819,CC(=O)Nc1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl,8.744727494896694
+1820,COc1cc(/C=C/c2cc(C)no2)cc(Br)c1O,8.397940008672037
+1821,COc1ccc(/C=C/C(=O)c2cccnc2)c(OC)c1,8.568818034169817
+1822,O=S(=O)(Nc1nc(-c2cccc(Br)c2)cs1)c1cccc(Cl)c1,7.889410289700751
+1823,Cc1c(C#N)c(=O)oc2cc(OCc3ccccc3)ccc12,7.661543506395395
+1824,O=C(CCCCCONC(=O)Nc1ccc(F)cc1)NO,8.732828271596986
+1825,O=C(O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12,7.494850021680094
+1826,CC(C)C1(C)CCSC1=O,6.853871964321762
+1827,CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O,7.978810700930062
+1828,O=C(O)C(=O)/C=C(\O)c1ccccc1F,7.236572006437063
+1829,N#Cc1ccccc1COc1cccc2onc(Nc3cccnc3)c12,8.356547323513812
+1830,Cn1c(Nc2ccc(-c3cccc(C#N)c3)cc2)cc(=O)n(O)c1=O,8.643018599006869
+1831,Fc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2,8.050609993355087
+1832,Cc1ccc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1,7.903089986991944
+1833,Clc1ccc(-c2[nH]ncc2-c2ccnc3ccccc23)nc1,8.638272163982407
+1834,O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1,7.59999938302362
+1835,O=c1[nH]cnc2cc3[nH]ncc3cc12,8.087777943467584
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+1837,CC(C)CNCC(P(=O)(O)O)P(=O)(O)O,8.456801414362353
+1838,NC(=O)c1cc2c(cn1)sc1ccccc12,5.806875401645538
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+1840,CN1CCN(C2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1,8.191789027075778
+1841,CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O,7.347753658996677
+1842,COc1ccc2c(=O)c(O)c(-c3ccc4c(c3)OCO4)oc2c1,8.795880017344075
+1843,CCCCNS(=O)(=O)n1nc(C(=O)O)c2c1-c1cn[nH]c1CC2,8.920818753952375
+1844,Nc1nccc(-c2c[nH]c3cnccc23)n1,7.910094888560602
+1845,O=c1[nH]c2c(n3ccnc13)Cc1ccc(Cl)cc1-2,8.522878745280337
+1846,CC(=O)CC(=O)c1c(O)c2c(=O)oc3ccc4ccccc4c3c2oc1=O,7.860120913598763
+1847,O=C(O)Cc1ccc2c(c1)Oc1ccccc1CO2,8.853871964321762
+1848,O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccco1,8.6345120151091
+1849,CC(C)n1cnc2c3cccnc3n(-c3ccccc3)c(=O)c21,8.602059991327963
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+1851,OC[C@H]1NC[C@H](O)[C@H](O)[C@H]1O,6.036212172654444
+1852,NC(=O)c1ccc(N)cc1,5.7447274948966935
+1853,Cc1ccccc1C1N(C)Cc2cc(O)ccc2N1C,6.843450848668218
+1854,CC1(C)[C@H](c2cnc(N)[nH]2)[C@H]1c1cccc2c1CCO2,8.42021640338319
+1855,NCc1ccc(-c2cccnc2)s1,7.323901095083299
+1856,Cn1nccc1-c1ccc2nc(N)sc2c1,7.499999678657065
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+1858,O=c1ccc(-c2nc3cc(Cl)c(Cl)cc3n2Cc2ccc(Cl)c(Cl)c2)c[nH]1,8.301029995663981
+1859,N#Cc1ccc2c(=O)n(-c3ccc(Cl)cc3)sc2c1,8.508638306165727
+1860,N#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12,8.619788758288394
+1861,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,7.61261017366127
+1862,CC(C)O/N=C1\CN2CCC1C2,8.5016894462104
+1863,O=c1[nH]c(=S)nc2nc(C(c3ccccc3)c3ccccc3)[nH]n12,7.439256698945288
+1864,Oc1cc2[nH]c3c(O)c(O)ccc3c2cc1O,7.327902142064283
+1865,CNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O,6.721246399047171
+1866,CC12CC3CC(N)(CC(C1)c1ccccc13)O2,6.877784121727173
+1867,COC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3,8.3767507096021
+1868,NC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,8.167491087293763
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+1870,O=C(O)c1nc(-c2ccncc2)[nH]c1C(=O)O,8.236572006437063
+1871,O=C1NC(=S)S/C1=C\c1ccccc1O,5.019996628416254
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+1873,N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NO,8.154901959985743
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+1875,Cc1ccc(C2=NN3C(=O)COc4ccc(Cl)cc4C3C2)cc1,8.408490191005345
+1876,Cn1ccc(-c2nccc3c(=O)[nH]cnc23)n1,7.669586226650809
+1877,O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]c1=O,8.21824462534753
+1878,COc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)cc2Cl)cc1OC,8.4089353929735
+1879,Cc1cc(Nc2cc(F)c(F)cc2F)n2ncnc2n1,7.769551078621726
+1880,O=C(CCn1nnnc1-c1cccc(Cl)c1)c1ccccc1,8.958607314841775
+1881,Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1,8.698970004336019
+1882,Cc1ccc(CCCCc2ccc(O)c(O)c2)cc1,7.665546248849069
+1883,CCS(N)(=O)=O,6.0
+1884,Nc1nccs1,7.7447274948966935
+1885,O=C(O)CCCCCNn1nnc2ccccc21,5.983802646487561
+1886,Cc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1,7.769040444251431
+1887,CC(=O)OC[C@@H]1C=CC(=O)CO1,8.244125144327509
+1888,CN(C)CCc1c[nH]c2cc3c(cc12)OCO3,7.39040559077478
+1889,N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1,8.568636235841012
+1890,N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1,8.346787486224656
+1891,NC(=O)c1cccc(NC(=O)/C=C/C(=O)O)c1,7.749789876067178
+1892,O=C1OC(c2cccnc2)CC(O)=C1Sc1ccccc1Cl,7.823908740944319
+1893,N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1,8.481486060122112
+1894,Fc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1F,7.787812395596042
+1895,Nc1cccc(-c2nnc(-c3ccc(O)cc3O)s2)c1,8.761953896871205
+1896,C[C@]12N[C@H](Cc3ccccc31)c1cc3ccccc3cc12,7.0655015487564325
+1897,Nc1ccccc1NC(=O)c1ccccn1,7.290000325166601
+1898,Cc1cccc2[nH]c(-c3cccc(Cl)c3)nc12,8.275724130399212
+1899,O=c1ccc2c(-c3ccccc3)nccc2[nH]1,8.853871964321762
+1900,Clc1cccc(-n2nncc2-c2ccncc2)c1,8.356547323513812
+1901,NC(=O)[C@@H]1CC[C@H](c2ccc(Oc3ccccc3)cc2)N1,7.0
+1902,O=C(O)c1ccnc(-n2nccc2OC2CCc3cc(Cl)ccc32)c1,9.0
+1903,O=C(Nc1cccnc1)c1ccc2cccnc2c1O,8.387216143280265
+1904,Cc1cccc(-n2nc(C)c3c(=O)[nH]c4ccccc4c32)c1,8.045757490560675
+1905,COc1cc(Nc2c(C#N)cnc3ccsc23)c(Cl)cc1Cl,8.602059991327963
+1906,CC1=CC(=O)N(Nc2nc(-c3cccs3)ncc2C#N)C1=O,8.301029995663981
+1907,Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2,7.795880017344075
+1908,CC(C)C[C@](N)(C(=O)O)C1C[C@@H]1C(=O)O,8.744727494896694
+1909,CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(O)c1,8.036212172654444
+1910,Oc1cccc2c1CC[C@H]1NCc3ccccc3[C@@H]21,8.537602002101044
+1911,Cc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)o1,8.709965388637482
+1912,Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNC1,8.8153085691824
+1913,COc1ccc(-n2nc(C(=O)O)c3c2-c2cn[nH]c2CC3)cc1,8.67778070526608
+1914,Nc1nc(N)c2c(CNc3ccc4ccccc4c3)coc2n1,7.420212403320857
+1915,Cc1nocc1-c1nc2ccccc2n1-c1ccc(O)cc1,8.935542010773082
+1916,O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1C(=O)c1ccccc1,8.0
+1917,C[C@H](NC(=O)c1ccccc1Br)C(=O)O,8.177831920631982
+1918,CCC1(C)CCCNC1=O,5.355561410532162
+1919,CCCCCCCCCC(=O)O,7.522878745280337
+1920,CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12,8.508638306165727
+1921,Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2cnco2)n1,8.619788758288394
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