enamineSubset10KGroundTruth.csv

,SMILES,esol,logD,bace
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1129,COCCC(C)S(=O)(=O)N(CC1=CC=C(OC)C(OC)=C1)C1CCCCC1C,-4.3755846,0.9584149,4.0478597
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1133,CN(CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1)CC1COCCN1,-4.5313263,0.4123852,4.106953
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1139,CC(C)(C)C1=N[NH]C(C(=O)NC(CC2=CC=CS2)C(=O)O)=C1,-4.3456125,0.6619134,4.0237284
1140,COC(CC(C)C)CN1C=NC(C(F)F)=N1,-3.992828,-0.33109248,3.4513502
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1162,O=C(C1=NC=CC=C1O)N1CCC2CCC(C1)N2C(=O)C1=NSC=C1,-4.359824,0.21713921,4.3285866
1163,CCN1N=NC=C1C1=NC(C2=CC3=CC=CC=C3O2)=NO1,-4.0114675,0.10452867,4.169627
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1166,CC1CN(CC2=N[NH]C(C3CC3)=C2)C2=CC=CC=C2N(C)C1=O,-4.4551144,0.41548792,4.444836
1167,O=C(O)CCC(=O)C1=CC=C(S(=O)(=O)NC2=CC(C3=CC=CC(F)=C3F)=N[NH]2)C=C1,-5.072301,1.6551081,4.613074
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1169,CC(C)C1=NOC(CCC(=O)N[C@H](C)CNC(=O)C2=CC(Cl)=CS2)=N1,-4.95269,0.39896896,3.8412476
1170,CCCOC1=CC(C)=CC=C1CNC(=O)C1=CC=C(Br)C=C1C#N,-4.9182386,-0.05875906,4.24049
1171,O=C(C[C@@H]1C[C@H]1CC1=CC=CC=C1)NCC(O)CNC(=O)C1=CC2=CN=CC=C2[NH]1,-4.992384,0.36528245,4.943093
1172,CC1=NOC(C)=C1C(C)CC1=NC(C2CC3=CC=CC=C3C2)=NO1,-4.5275173,0.12903032,4.0010166
1173,N#CC1=CN=C(C(=O)N2C[C@H](O)C[C@H]2C(N)=O)C(Cl)=C1,-4.3754463,0.51370066,3.715167
1174,ClC1=CN2C=C(COC3=CN=CN=C3)N=C2C(Cl)=C1,-3.8392098,-0.7321479,4.1101913
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1176,CCS(=O)(=O)C1=CC(Cl)=CC(CNC(=O)C2=CC=C3OCCN(C)C3=C2)=C1,-4.713401,1.0046852,4.342576
1177,CN1N=CC(CN)=C1CN1CCOCC1C1=CC=CC=C1,-4.560275,-0.8986771,4.426548
1178,CC(C)(C)N1N=CC(C(=O)N2CCSC3(CCOCC3)C2)=C1Br,-4.370734,0.70061594,3.8110058
1179,CC1=NN(C(C)C)C=C1C(=O)N1CCC(CN(C)CC2=NC=NN2CCF)C1,-4.6013823,0.21806648,4.5402846
1180,NN1C(COC2=CC=C(F)C=C2)=NN=C1SCC1=NC2=CC=C(Br)C=C2O1,-5.1840224,0.2047753,4.040374
1181,CNC1=NC(C)=CC=C1C(=O)N1CCSCC1CC(=O)O,-4.3736944,-0.25133768,3.780116
1182,COC1=CC=C(C(=O)N2C[C@H]3[C@H](NC(=O)C4=CC(Cl)=CS4)[C@H]3C2)C(F)=C1,-4.7308693,-0.23301879,3.945538
1183,CC1CN(C(=O)NCC2(C3CC3)CCC2)CC(C)S1,-4.270763,0.71295446,3.5799
1184,O=C(OC(C1=CC=NC=C1)C1=CC=C(F)C=C1)C1=CSC(C2=CC=CO2)=N1,-4.711333,-0.04071906,4.6976023
1185,COC1=CC=C2C=CC=CC2=C1CCNC(=O)NC(C)CN1CCC(C)CC1,-5.024292,0.4601595,4.558454
1186,CS(=O)(=O)N1CC(NC(=O)NCC2=CC=C(C3=N[NH]C=N3)C=C2)C1,-4.059629,1.0283358,4.4700704
1187,CC1=NC(C2CCCN(CC(O)CNC(=O)N(C)C)C2)=N[NH]1,-4.850379,0.6138819,4.033531
1188,N#CC1=CC(F)=C(C(F)(F)F)C=C1N1CC2CC2(CO)C1,-4.1749134,0.7024181,3.5657382
1189,CC(NC(=O)CC1=CC=C2OC=NC2=C1)C1=NC(C(F)(F)F)=CS1,-4.9465947,0.880377,4.397457
1190,CC1=NON=C1CNC1CCC1C(C)C,-3.120962,0.327535,3.6233714
1191,CC1C(=O)N(C)CCN1CC(=O)N1CCCC1(C)C,-3.5514352,0.60718334,3.615769
1192,CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N(C)C(C)C1=CC=C(S(C)=O)C=C1,-4.6152806,1.6825528,3.649759
1193,CC(C)SC1=CC=CC=C1NS(=O)(=O)CCC1CC1,-3.712309,1.3751063,4.089123
1194,CN1N=NC=C1CNC1=NC=NC2=C1SC(Br)=C2,-3.6029017,0.18684027,3.931491
1195,CC(C)C1=C(CS(=O)(=O)C2=NN=C(O)N2CCC2=CC=CC=C2)N=CO1,-3.6928985,1.1634746,4.592674
1196,COC1=CC=C(Cl)C=C1C(F)(F)C(=O)NCC(O)COC1=C(C)C=CC=C1C,-4.941101,1.0291817,4.039673
1197,CS(=O)(=NS(=O)(=O)C1=CN=C2C=CSC2=C1)C1CCNCC1,-3.6967607,0.78539264,4.130085
1198,COCCN(CCNC(=O)C1=CC(C)=CC(F)=C1)C(=O)CN1C=NC=N1,-4.8053255,-0.0678313,4.5203915
1199,CC1(C(=O)N2CCN(CCOC3=CC=CC(Cl)=C3)CC2)CCC2=CC=CC=C21,-4.7648363,0.6500188,4.529639
1200,CCN1C=NC(C(=O)NC2=CC=CC(C(=O)OC(C)(C)C)=C2)=C1,-4.6244946,0.5286225,4.540588
1201,CCCCN(C(=O)NC(CCNC(=O)OC(C)(C)C)C(F)(F)F)[C@@H]1CCCC[C@H]1OC,-4.7969456,0.9638359,4.3490963
1202,CC1=C(Br)C=NC=C1C(=O)NC(C)(C)CC1=CC=C(C(F)(F)F)C=C1,-4.6346416,1.3207207,4.355539
1203,O=C(C1CC2=CC=CC=C2CN1C(=O)C1=CC=CC=C1Cl)N1CCCOC(C2=CC=CC=C2)C1,-4.867964,0.22614852,5.0840893
1204,COC1=CC=CC=C1C1=NOC(C(C)NCC2=C(C)C(C(F)(F)F)=N[NH]2)=N1,-4.850089,1.1066215,4.152044
1205,CCCCC(=O)N1CCC(CNC(=O)C2=CC=CC(=O)N2C)(COC)CC1,-4.673771,0.7804085,4.5602865
1206,CSC1=CC(C(=O)NC2=NC(C3=CC=CC=C3)=CO2)=C(C)O1,-4.5896673,0.19403034,4.260458
1207,CCCCC(C(=O)OC)S(=O)(=O)CC(=O)N(CC)C1=CC=CC2=CC=CC=C12,-3.9151306,0.8904231,4.479617
1208,CCN1C=C(NC(=O)NC23CC4(C)CC(C)(CC(O)(C4)C2)C3)C=CC1=O,-5.2556524,1.0007119,3.9616206
1209,CCOC1=CC(C(=O)N(C)CCN(C)C(=O)C2(C3=CC=C(C)C=C3)CCC2)=N[NH]1,-5.2190547,1.4222095,4.226883
1210,CC(=O)NCC1=CC=C(S(=O)(=O)N2CCC(C(F)(F)F)C3=CC=CC=C32)C=C1,-4.7797804,1.5455663,4.2869124
1211,COC1=CN2N=CC(C(=O)N3CCCC(N(C)CCC4CCOC4)C3)=C2C=C1,-5.17472,-0.5669418,4.2934403
1212,CC(CC1=CC=C(F)C(Br)=C1)C(=O)NC1=CC=C2C(O)=CC=NC2=C1,-4.835636,0.1589391,4.4856944
1213,N#CC1=CC(CNC(=O)CNC2=CC=C(C(=O)OC3CCCC3)C=C2)=CC=C1,-5.136133,-0.06430342,4.7616158
1214,CC(NC1=CC=C(OC2=CC=NC(C#N)=C2)C=C1)C(=O)N(C)CC1=C(F)C=CC=C1Cl,-4.809737,0.34241042,5.016782
1215,COC(=O)C1=CC=C(NCCC2=NC3=CC(Cl)=CC=C3S2)C(C#N)=N1,-4.9114656,0.4769555,4.1412544
1216,O=C(CC1=CN2C=C(F)C=CC2=N1)N(CCN1CCOCC1)C1=CC=CC=C1F,-5.318244,-0.06475004,4.9633756
1217,CC1=C(CS(=O)(=O)CC2=CC=C3OCOC3=C2)C(Br)=NO1,-4.160136,1.0672294,3.9793162
1218,CC1=NN=C(CN(C(=O)CCC2=C[NH]C3=C(C)C=CC=C23)C(C)(C)C)O1,-4.2500362,1.2156509,4.241921
1219,NC(C(=O)NC[C@H]1CCCC(=O)N1)C1=CSC=N1,-3.7543476,-0.7157847,3.9624267
1220,CCN(CC1=NC=CN1C)C(=O)NC(CNS(=O)(=O)C1=CC=C(C)C=C1C)C1=CC=CC=C1,-4.7784123,1.763276,4.8409224
1221,CC(C)(C)O[C@H]1C[C@@H](OC(=O)C2=CN=C(C3=CC=CC=C3)N=C2)C1,-4.7061977,0.464425,4.537592
1222,CC1=CC=C(CN2N=C(C)C(CCC(=O)N(C)C3=CC=C(C#N)C(Cl)=C3)=C2C)C=C1,-5.430318,1.3509624,4.599453
1223,O=C(N[C@H]1[C@@H]2CN(CC3=CC(O)=NC(C4CC4)=N3)C[C@@H]21)C1=N[NH]C2=C1CCCC2,-4.73536,0.012546811,4.0853167
1224,CC(C)(C)OC(=O)NCCN(CCO)C1=CC=C(S(=O)(=O)N2CCOCC2)C=N1,-4.660584,0.64343065,4.333733
1225,CC1=CC2=C(CCC2NCC(C)(C)CCCO)S1,-3.9065182,-0.08778759,3.4864254
1226,CCN1C=CC(C(=O)N2CCCC(NC(=O)C3=C4N=CC(C)=CN4N=C3)C2C)=N1,-4.8026476,0.23698357,4.479474
1227,CC1(C)NC(=O)CCC1NC[C@H](O)CC#N,-3.9257457,0.43410495,3.574866
1228,O=C(CCN1CC2=CC=CC=C2C1=O)NC1=CC=C(Cl)C(C(=O)NCC2=CC=CC=C2F)=C1,-5.0746007,0.7272701,4.8632174
1229,CC(CNC(=O)CCCC1CC1)NC(=O)C1CC12CC2,-4.689461,0.20245278,4.1317797
1230,COC1CCOC2=C(NC(C)CC3=COC4=CC=CC=C34)C=CC=C21,-4.750393,0.24498871,4.211678
1231,N#CC1(CCNC2(C3=CC(OC(F)(F)F)=CC=C3)CCOCC2)CC1,-4.680827,0.8763613,4.333829
1232,CC1=CC=C(C2=CC=NN2C)C=C1NC1CC2CC1C1CCCC21,-4.4886727,0.29773942,4.1805177
1233,CCC1CC2=C(Br)C=CC=C2CN1S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1,-4.7743607,0.7964529,4.388941
1234,CC1CCC(N(C(=O)CN2C(=O)CCNC2=O)C2CC2)CC1,-4.4307146,0.9440039,3.9569838
1235,CC(C)N1C=C(NC(=O)NCC2(C(=O)N(C)C)CCCC2)N=N1,-4.153649,1.0037483,3.4475513
1236,CC1=CC(C)=C(S(=O)(=O)N[C@@H](C)C(=O)OCC(C)C)C=C1Br,-4.5607953,1.3762918,3.3354578
1237,FC1(F)CC2(CC(N3N=NN=C3N3CCN(C4=CC=CS4)CC3)C2)C1,-4.1062174,0.8093677,4.3194633
1238,COC1=COC(CN2CCC(C)(C)C2C)=CC1=O,-3.9090793,0.058600817,3.7185197
1239,CN(CC1=NN=CN1C)C(=O)C1CCC2=NN=NN2CC1,-4.0955367,0.6232043,4.2628574
1240,O=C1CC(C(=O)NCC2=CC(C(F)(F)F)=CN=C2)C2CCCCC2N1,-4.153714,0.969365,4.25158
1241,CCNC(=O)CN1CCC(N(C)C(=O)C2=CC3=CC=C(F)C=C3S2)CC1,-5.1187706,0.13842568,4.539832
1242,CC(CC1=CC=C(Br)C(F)=C1)OC(=O)C(C)NS(=O)(=O)C1=CN(C)N=C1,-4.9173493,1.454394,4.0522575
1243,O=C(NC1=CN(C2=NC=CC=N2)N=C1)C1(N2C=NN=N2)CC1,-4.1213055,0.71056443,4.230794
1244,CC1=C(C(=O)NC2=N[NH]C(C(=O)OCC3=CC=CC=C3)=C2)SCCO1,-4.2477827,0.18588594,4.51348
1245,N#CCC1=CC=CC=C1S(=O)(=O)NC1=CC=C(OC(F)(F)F)C(Br)=C1,-4.7222204,1.5516229,4.1154594
1246,CC1=NC(N2CCN(CC(=O)N3CCOC(C)(C)C3)CC2)=C2C=NN(C)C2=N1,-4.4673166,0.7568409,4.7578163
1247,CC1=CC(F)=C(CC(=O)NCC2(O)CN(CC(=O)N(C)C)C2)C=C1F,-4.626756,0.82949096,3.9046555
1248,CCC(=O)NCC(=O)NCC(C)N(C)C(=O)C1=C(C(C)C)[NH]C=C1,-4.411278,0.8711245,4.3517294
1249,CSCC1(CC(=O)N(CCNC(C)=O)C(C)C(=O)O)CC1,-4.042687,0.9405468,3.400622
1250,C[C@@H](NC(=O)NC1=CSC(S(N)(=O)=O)=C1)C1CCCC2=CC=CC=C21,-4.313032,0.6646529,4.336156
1251,CC(C)(C)OC(=O)CN1C=C(C(=O)NC2=CC=C3C(=C2)CCC(=O)N3CC2CC2)N=N1,-5.3015375,1.2179978,4.6390038
1252,CCC(CC)(CCO)NC(=O)NC1=CC=C(S(=O)(=O)C2=CC=C(Br)C=C2)C=C1,-4.7421436,0.7940529,4.4848104
1253,COC(=O)C1=CC(NS(=O)(=O)C2=CC3=C(C=C2Cl)[NH]C(=O)O3)=CN1C,-4.7095685,1.6303792,3.6656675
1254,CC1(C(=O)NC2CCCCC2CNC(=O)COC2=CC=C(F)C=C2F)CC1,-4.9618893,0.30480203,4.2459087
1255,CCCC1(C(=O)NCC2=NN=C(C)S2)CC1,-3.8262997,0.8943737,3.0127792
1256,CC1=NSC(N2CCN(CCC(=O)NC3=CC=CC(S(=O)(=O)N4CCCC4)=C3)CC2)=N1,-4.848321,0.96302706,4.5872164
1257,O=C(N[C@H]1CC[C@H](CNC2=NC=NC3=C2CCC3)CC1)C1=NC=C2C=CC=CN12,-4.9850664,-0.16708806,4.7500486
1258,COC1=CC(C(C)NCCN(C)CC2=CC=C(F)C=C2)=CC=C1OC(F)F,-4.9736867,0.15944743,4.5811586
1259,CC(C)(NC(=O)C1=CC=C(Cl)C(C(F)(F)F)=C1)C1CCOCC1,-4.3908663,-0.06883948,3.6864963
1260,CCCCC(CC)CC(=O)N1CCC[C@]1(C)C(=O)OC,-4.3261647,0.33617005,3.5418465
1261,O=C(COC(=O)CSC1=CC=CC(Cl)=C1)CC(F)(F)F,-3.9698594,1.0253456,3.9059477
1262,CN1CCC(NC2CCOC2(C)C)C1=O,-3.349357,0.17320496,3.5628564
1263,O=C1CC(OC(=O)C2CC3=CC=CC=C3S2)C2(CCCC2)N1,-4.127514,-0.45827276,4.0419073
1264,COC(C1=CC=CC=C1Cl)C(C)NC1=NN=C(C)N1CCS(=O)(=O)N1CCSCC1,-4.534005,0.6872728,4.554799
1265,CCN(CC(=O)N1CCCCCC1)C(=O)C(C#N)CC1=CC=C(C#N)C=C1,-4.658386,0.049310956,4.6590023
1266,CC(=O)NC1=CC=CC(COC(=O)C2=CN=C3C=CC=CC3=C2C)=C1,-4.3695984,0.34135255,4.5895934
1267,CCCC(C)(C)C(=O)NCC1=CC=C(CNC2=NC=C(F)C=N2)C=C1,-4.3927608,0.6236636,4.484518
1268,O=C(CN1N=C2CCCCN2C1=O)N(CC1=CC=C(Cl)C(Cl)=C1)CC1=CC=CC=N1,-4.8321056,-0.199047,4.689225
1269,O=C(C1=CC2=C(S1)C(Cl)=CC=C2)N1CCC2(CCCN2)C1,-4.258722,0.26007104,3.9795344
1270,O=C1CC(C(=O)NCC2=CC=C3CN(C(=O)C4CC(=O)C4)CC3=C2)C1,-5.379595,0.9466004,3.9160645
1271,CSCC[C@H](NC1=NC(C)=NC(C)=C1Br)C(N)=O,-4.190336,-0.10176685,3.1805453
1272,CC1=NN(CC(C)C)C(Cl)=C1C1=NC(C2COCCN2C(=O)OC(C)(C)C)=NO1,-4.6831226,0.23450604,4.325076
1273,CC1=CC=C(CNC(=O)C2=CC(F)=C(N3CCOCC3)C(F)=C2)C(OCC2CC2)=C1,-5.211088,-0.31592682,4.8828325
1274,CCCC1(C(=O)N2CCCC(C)(CNC(=O)C3=CSC=C3C)C2)CC1,-4.435916,0.5971822,4.296543
1275,CCCC1=CC=C(CN2C[C@@H]3C[C@H]2CN3C(=O)C2=C3OC(C)CC3=CC=C2)C=C1,-5.1135235,0.18446961,4.500202
1276,CCN(CC)S(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC3=C(C2)N=CN3C2CCC2)=C1,-5.03022,0.9736312,4.0760894
1277,CC1=CC(C(=O)N2CCOCC2)=CC=C1N(C)CC1=CC=C(S(=O)(=O)N(C)C)O1,-4.8072877,0.87089044,4.038907
1278,FC(F)(F)C1=CC=CC(C2=NOC(C3CC4(CCCC4)CN3)=N2)=N1,-4.5664835,1.0631039,3.9418383
1279,CCC(OC(=O)C1(C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1)C1=NN=C[NH]1,-4.2280374,1.056464,4.297086
1280,CCN1N=NC(C)=C1CN1C=NC=C(OC)C1=O,-3.6847384,-0.088697754,3.6563623
1281,COC(=O)C1=CC=C(CNC(=O)C(C)NCC2(C3=CC=C(F)C=C3)CCOCC2)C=C1,-5.0009747,0.7899414,4.4791727
1282,O=C1[NH]C(SCC2=CC=C(S(=O)(=O)N3CCCC3)O2)=NC2=C1C=NN2CC1=CC=CC=C1,-4.8056192,0.7585446,4.5226326
1283,CCC1=NN=C(N2CCCC(C)C2)N1CC(C)(O)C(C)C,-4.300124,-0.6079335,3.6662662
1284,COC(=O)C1=CC=C(C(C)C)C(NC(=O)N2CC(C)C3=CC=C(OC)C=C32)=C1,-4.348897,0.6974395,4.071908
1285,CC1=NC=CN1CCCN(CC1=CC=CC=C1)CC1=N[NH]C=C1,-4.483622,0.15469739,4.4941177
1286,CCSC1=CC=CC(F)=C1NC(=O)C(C)OC1CCCCC1,-4.3839674,-0.5759927,4.0922403
1287,CCCC(CC)NC(=O)NCC1=CC=C(Cl)C=C1Cl,-4.71919,-0.017337468,3.8393903
1288,CC1=CC=C(S(=O)(=O)CC2=CC=C(C(=O)OCC3=C(Br)N=NN3C)C=C2)C=C1,-4.3820114,1.8949317,4.6078763
1289,COC1=CC=NC(N(CCNC(=O)C2(F)CCOC2)CC2=CC=CC=C2)=N1,-4.4500036,0.4613577,4.373642
1290,CC1=CC(F)=C(CC(=O)N(C)CCN(C)C(=O)[C@H]2CCC(=O)N2C)C=C1F,-5.1593904,1.4696107,3.5604248
1291,CC1=CC(C2CCNCC2)=CC=C1C1=NC=CC=C1Cl,-4.2539234,-0.53878933,4.17317
1292,CC(=O)NC1=CC=C(CN(C)CC2=NC=C(C(C)C)S2)C=C1,-4.5354285,0.14641073,4.0038586
1293,CSC1=CC=CC(NC(=O)C(C)OC(=O)CC2CN(C(=O)OC(C)(C)C)C2)=C1,-4.800265,0.725234,4.766222
1294,CC1=CC=C(C(NC(=O)NC(CO)C2CCCOC2)C2=CC=CC(S(C)(=O)=O)=C2)C=C1,-4.2946362,0.89349794,4.711421
1295,CC1=CC=CC(C(C)C(=O)N2CCC(N3CCN(C(=O)C4=CC=C[NH]4)CC3)C2)=C1,-4.765767,0.6752326,4.944171
1296,CC1=C(C(=O)OCC2(C)CCOC2)SC(CNC(=O)OC(C)(C)C)=N1,-4.261337,0.58468276,3.7119088
1297,CCN(C1=CC(C)=NC(CO)=N1)[C@H](C)CNC(=O)C1=CN=CC=C1C(F)(F)F,-4.902304,1.375221,4.1896844
1298,CCOC(=O)C1=NN2CC(C)N(CC3=CC(C4=C(OC)C=CC5=CC=CC=C45)=NO3)CC2=C1,-4.9483933,0.0868384,4.5865755
1299,CCC1(C2=NOC(C3=CC(=O)[NH]C(C4CC4)=C3)=N2)CCCC1,-4.5327306,0.1672009,3.921969
1300,COC1=C(C)C=CC=C1CNC(=O)N1CCC(NC(=O)C(F)(F)F)C(C)C1,-4.624937,1.4728757,3.9531891
1301,CC1=NN(CC(=O)N2CC[C@H]3CN(C(=O)CCOC4=CC=CC=C4)C[C@H]32)C(=O)N1C,-4.781659,0.2501066,4.6473875
1302,CC1=C(C(=O)N[C@H]2C[C@H](NC(=O)C(C)CN3C=CC(C)=N3)C2)CCCO1,-4.5015407,0.46852127,4.2023687
1303,CC1=CC=CC(CCN2CCN3N=CN=C3C2)=N1,-4.283353,-0.28100237,4.1153574
1304,COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NCCC2CCN(C(=O)OC(C)(C)C)C2)=C1,-4.6664953,0.8957898,4.6100225
1305,CCN1C(C2=NN=C(C(F)(F)F)O2)=NN=C1N1CC(OCC(F)F)C1,-4.6013765,0.956749,3.9462147
1306,O=C(CC1=C2C=CC=CN2N=C1)N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1C[C@@H]1C(F)F,-4.8135614,-0.39944467,4.349617
1307,CCC1=NC=C2C(=N1)CC1CCC2N1CN1N=C2COCCN2C1=O,-4.62236,-0.22345236,4.1613083
1308,O=C(CCCC1CCCCC1)OCC1=CSC=N1,-4.0122557,-0.5111371,4.2606063
1309,O=C(N[C@H]1C[C@@H](NC2=CN=C3C=C(F)C(F)=CC3=N2)C1)C1=CN=C2CCCN12,-5.0213327,-0.07961329,4.136361
1310,CCC1CN(C(=O)CC2=NON=C2C)CCC1NC(=O)C1=C(O)C(C)=N[NH]1,-4.8462486,1.0437576,4.179964
1311,CC1=CC=CC2=C1[NH]C=C2CC(=O)NC1CC(N(C)C(=O)C2=CC=C(Cl)O2)C1,-4.9307747,0.5751621,4.2997518
1312,COCCN(CC1CC1)C(=O)N[C@@H]1CCCC[C@@H]1C(F)(F)F,-4.420702,0.58397263,3.7831485
1313,CC(C)(C)C1=NN(C2=CC=CC=C2)C=C1CNC1=CN(CCO)N=C1,-4.406676,0.91829616,4.4174337
1314,CCCC(CC1=CC=CC=C1)N(CCC)C(=O)OCCF,-4.064662,0.3058503,4.430209
1315,CN1N=C(C(=O)N2CCC=C(F)C2)C=C1Br,-4.257449,0.4504092,3.5185843
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1824,CC1=N[NH]C(C(=O)NC2COC(C)C2)=C1O,-4.1303215,0.820165,3.1769395
1825,O=C(NC1=CC=NC(N2C=CC=N2)=C1)C1=CC2=CC(C(F)(F)F)=CC=C2S1,-4.7759743,1.5013707,4.496196
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1827,CC1=N[NH]C(C(C)N2CCC(N(C)C(=O)CC3CCS(=O)(=O)C3)CC2)=N1,-4.7815714,1.0420759,4.017574
1828,N#CCC(C(=O)OC1CCC2=CC(Br)=CC=C21)C1=CC=CC=C1,-4.369132,-0.06875195,4.4061427
1829,CC1C(N2CCCC2)CCN1CC1=C2CCCCC2=NN1C,-4.2624006,-0.4568461,3.8924682
1830,N#CC1=C(NCC2CCCN2C(=O)CC=CC2=CC=C(F)C=C2)C=CC=C1F,-4.9438205,0.37735918,4.9202013
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1835,CC1=NOC(CN2CCC(C)(NC(=O)[C@H]3C[C@H]3C(N)=O)CC2)=C1,-4.3428893,1.0266038,4.0259333
1836,N#CC1=C(Cl)SC(NCC(NC(=O)CN2CCCC2=O)C2CC2)=N1,-4.6581955,0.24513859,4.128967
1837,CN1C(N2CCN(CC3=CC=CO3)CC2)=NN=C1C(F)(F)C1=CC=C(F)C=C1,-4.4801946,0.9317825,4.43087
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1841,O=C(C1=CC=CC=C1)C1=C[NH]C(C(=O)NC2=CC=C(OC3CCCC3)C(F)=C2)=C1,-4.9631395,-0.20737901,4.5220137
1842,CC1=NN(C)C(CC(=O)OCC(=O)N2CCC(C(=O)N3CCCC3)CC2)=C1,-4.857025,0.36826232,3.994958
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1845,COC(=O)C1CC12CCN(C1=NC(Cl)=NC3=C1CCC3)CC2,-4.3835917,-0.31560662,3.75335
1846,CN(C)CCC(NC(=O)NC1=CN2N=CN=C2C=C1)C(C)(C)C,-3.7598832,0.14083189,4.422324
1847,COC1=NC(C)=CC=C1C(=O)N(C)CC1CCN(C(=O)C(C)C2=CC=CO2)CC1,-4.9669657,0.8787427,4.9216943
1848,CC(NC1CCN(C(=O)OC(C)(C)C)C2(CCC2)C1)C1=CC=CC(F)=C1F,-4.581519,0.74691504,4.6002636
1849,CCC1(C)OC2=CC=C(NC(=O)C3=CC(C4=C(F)C=CC=C4F)=NO3)C=C2O1,-4.7016306,1.1161149,4.2353954
1850,CC1CC(CCNS(=O)(=O)CC2CCCS(=O)(=O)C2)CC(C)(C)C1,-4.415056,0.7565724,4.065462
1851,CC(C(=O)NN1C(=O)[NH][NH]C1=O)C(F)(F)F,-4.3273053,0.9609423,2.4565225
1852,O=C(NC1=CC=NC2=CC=NN12)C1(S(=O)(=O)C2=CC=C(Br)C=C2)CCCC1,-4.6142173,0.89027065,4.4408216
1853,CC1=NC=C(C(=O)N2CCC(C(C)NC(=O)CCCC(C)(C)C)CC2)S1,-4.8616014,-0.042957272,4.2845926
1854,CCN(CC)C(CNC(C)C1CC1(F)F)CC(C)C,-4.0528126,0.16268006,3.409985
1855,O=C(CN1CC(C(F)(F)F)CCC1=O)NC(CCO)C1=CC=C(Cl)C(Cl)=C1,-4.8700027,1.1621268,3.9507647
1856,CCC(=O)N1CCCCC1C(=O)NCC1CCN(C(=O)C2=CSC(=O)[NH]2)C1,-4.917295,-0.09464272,4.137191
1857,COC(=O)CN1C=C(CCOC(=O)C(C)(O)C(C)C2=CC=CC=C2)N=N1,-3.9981759,0.28491375,4.0103073
1858,CN(C(=O)C1=CC=C2C(=C1)N=NN2CCC1=CC=CC=C1)C1CC(C)(C)OC1=O,-4.34511,0.9349442,4.667429
1859,CC(C)(C)OC(=O)C1=C(NC(=O)C2=CN3C(C(C)(C)C)=NN=C3C=C2)N=C2COCCN21,-4.8188744,0.57496524,4.1024437
1860,CN(CC1=CC=CC=C1)C1(CNC(=O)N2CC[C@@H]3NCC(=O)N[C@@H]3C2)CCC1,-5.0756583,0.8077524,4.946804
1861,COC1=CC(F)=CC(CC(C)NC(=O)CNC(=O)C2=CC=NC=C2)=C1,-4.8157606,0.010313962,4.3764477
1862,CC1=CC=C(C(=O)N2CC3(CCN(C(=O)CCC4=CC=NC=C4)CC3)C2)C=N1,-4.629152,0.91872555,4.7972674
1863,CC(=O)N1CCC(C(=O)N2C[C@@H]3CN(C(=O)C4=CSC=C4)C[C@]3(C)C2)CC1,-3.982814,0.94352996,4.210248
1864,COC1=C[NH]C(C(=O)N2CCCN(C3=NC=CC(C(F)(F)F)=N3)CC2)=CC1=O,-4.8823433,0.87298405,4.1755037
1865,CC1(C)OC[C@H](CNC2CCC(OC3=CC=C(C#N)C=N3)CC2)O1,-4.6956673,0.9743094,4.4743266
1866,CCN1N=CC(C(=O)NCC2CCCC2NC(=O)C2=CC=CC3=C2C=CN3C)=N1,-4.990286,0.23919985,4.666623
1867,CC1=C(C(=O)OCC=CBr)ON=C1,-2.8995543,-0.25093412,3.521483
1868,CCC1CC1(NC(=O)C1=CC=C2NCCCC2=N1)C1=CC=CC(C)=C1,-4.7652283,-0.11642029,4.3816347
1869,CCC(CC)C(CCNC(=O)NCC1(C(=O)OC(C)(C)C)CCOCC1)OC,-4.873798,0.500037,4.192172
1870,CCOC(=O)C1=CN=C(C(F)(F)F)N=C1NCCC1CCCN1C,-4.612623,0.3393922,3.9390187
1871,O=C(C1=NC=C(OCC2CC2)C=C1F)N(CC1=CC=NC=C1)CC1=CC=CS1,-4.5400114,-0.020011332,4.881387
1872,O=C(O[C@@H]1C[C@H]2CC[C@@H]1O2)C1=C(C(F)F)N=C(C2CC2)O1,-4.384383,0.17226723,3.4953537
1873,CCC1=C(C(=O)NCCC(=O)NC2CCS(=O)(=O)C2)N2C=C(Cl)C=CC2=N1,-4.818115,0.9002793,4.262536
1874,COC(=O)C1=CC=CC(C2=CC=CC=C2CNC(=O)NC2=NC(CN3CCOCC3)=CS2)=C1,-5.314191,0.07860873,4.9849424
1875,O=C(CN1C=NC(Br)=C1)NC1=CC=CC2=NON=C12,-4.381741,-0.33328152,4.1897497
1876,O=C(CC1=CSC=C1C(=O)N1CC[C@@H]2C[C@]2(O)C1)N1CC[C@@H]2C[C@]2(O)C1,-4.316231,0.70950073,4.3583994
1877,O=C(CCN1CCN(C(=O)C2CCCO2)CC1)N[C@]1(C2=CC=C(Br)C=C2)C[C@H](O)C1,-4.8429976,0.036112223,4.6799316
1878,CCC(SC)C(=O)N[C@H]1CCOC[C@H]1NC(=O)C1=NC=CN2C=C(C)N=C12,-4.5060472,-0.017929103,4.268035
1879,COCC(CSCC1=CC(C)=CC=C1C)C(C)C,-3.9007432,-1.0242605,3.7750683
1880,COC(=O)C(NC(=O)C1=CC(Cl)=CC2=CC=C(C)N=C12)C1=CSC(Br)=C1,-4.8519983,0.6308877,4.074332
1881,COC1=CC(C)=C(CNC2=CN=C(C(C)C)N=C2)C=N1,-4.264868,-0.05981293,4.119468
1882,CCCC1CCC2=CC=CC=C2N1S(=O)(=O)C1=C(C(=O)OCC)C(C)=N[NH]1,-4.3562965,0.86913127,4.0405564
1883,CC(C)(CCOC(=O)C1=CC(Br)=C[NH]C1=O)C1=CC=CC=C1,-4.0982966,0.22197652,4.4972434
1884,CCC(CSC)N(C)C(=O)COCC1=CC=C(C(F)(F)F)C=C1,-4.696868,0.743898,3.9467707
1885,COC1=NN(C)C=C1C(=O)NCC1(O)CCN(CC2=CC=NC(N(C)C)=C2)C1,-4.528694,0.6921348,4.5909147
1886,CCN(CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(N2C=CN=C2)C=N1,-4.353672,1.0302176,4.4598036
1887,CCN(CCC#N)C(=O)CN1C2=CC=CC=C2OCC1C1=CC=CC=C1,-4.4086065,0.5295964,4.7697496
1888,CC(C)(CNCC(C)(O)C1=CSC=C1)C1=CC=C(Br)C=C1,-4.2958975,-0.5750883,4.3456483
1889,COC1=CC(CN(C)CCCN(C)C(=O)C2=CC=NC=C2F)=CC=C1C,-4.6022673,0.11631129,4.50354
1890,CCC1=NOC(C(C)OC(=O)C2=CC=NC(C3=CC=C(Cl)C=C3)=N2)=N1,-5.0755014,0.17810395,4.517582
1891,CCN1C=C(C(=O)N2C[C@@H]3CN(CC(C)CC(C)C)C[C@@H]3C2)C=N1,-5.202592,0.029931698,4.1533966
1892,CCN1C(=O)C(N(C)CC2=CC=CC(OC)=C2OCC2=CC=CC=C2F)=NC2=CC=CC=C21,-4.642481,0.53994185,4.9799714
1893,CN(C(=O)C1=C(Br)N=NN1C)C1=NC=C(Br)S1,-3.9451563,0.44199815,3.0048757
1894,COC(=O)C1=CC=C(NC(=O)NC2CCC3=C2C=CC=C3Cl)C(OC)=N1,-4.608917,0.29772106,4.082326
1895,CCC1=C[NH]C2=NC=NC(NC3=CC=C(NC(=O)CC(C)C)C=C3)=C12,-4.6336107,-0.07058828,4.589626
1896,COC1=NC(C)=CC(N(C)CC2=NC(C)=NO2)=N1,-4.446045,0.53550094,3.4703727
1897,CC(C)C(C1=CC=C2OCCOC2=C1)N1C(=O)NC[C@H](O)C1=O,-3.6793582,0.52056265,4.105868
1898,COC(=O)C(CNC(=O)CC1=CN=CC(Br)=C1)CC(C)(C)C,-4.477785,0.026635084,4.5292597
1899,COC(=O)NCC1=CC=C(NC2=CC(C)=NC=N2)C=C1,-3.7864175,0.17932972,4.225952
1900,CC1=CC=C(C2=CC=NC=C2)C=C1NC(=O)C1=NC=C(C#N)C=C1Cl,-4.4006433,-0.24712172,4.5815754
1901,CC1=CC=CC2=NC(CN(CC3=CC=C(C#N)C=C3)CC3=CC=CC(F)=C3)=CN12,-5.2110386,0.18691292,4.789056
1902,CC(C)N1C=C(Br)C(C(=O)NC2=CC=CC=C2NC(=O)CC2=CC=CS2)=N1,-4.2210217,-0.05154377,4.522932
1903,COC(CNC(=O)CC(C)C(F)F)C(F)(F)F,-3.7588708,1.0000938,3.339446
1904,CC1=NC2=C(CCCC2OC(=O)CCN2C(=O)C(C)OC3=CC=CC=C32)O1,-4.7385006,0.122414865,4.1309605
1905,CCC(C)(C)NC(C)C(=O)N(C)C(COC(C)C)C(=O)OC,-4.027318,0.4865911,3.7454655
1906,COCC(NC1=NC(C2=CC=CC=N2)=NC2=C1CCC2)C1=CC=CC(Br)=C1,-4.8658686,-0.12233027,4.6460495
1907,COC1=CC(OC)=C(CNC(=O)CNC(C)C2=NN=C(C)O2)C(OC)=C1,-4.6415486,0.34174934,3.817697
1908,CC(OC(=O)[C@H](C)N1C=NN=N1)C(=O)N1CCN(C2=CC=C(F)C=C2)CC1,-4.2841716,0.7022198,4.7100153
1909,CC(C)NC(=O)C1=NN=C(N(C)CCN(C)C2=CC=CC=C2)N1CC(=O)N(C)C1CCCCC1,-4.9565253,0.06594036,5.056497
1910,COC1=CC(C(=O)N2CC(C)C(NC(=O)C3=CC=C(C#N)[NH]3)C2)=CC=C1Cl,-5.0051947,0.54484683,4.170688
1911,CN1C(C2=N[NH]C(C3CC3)=N2)=NN=C1N1CCN(C(=O)C2=CC=CS2)CC1,-4.8769274,0.18208441,4.199647
1912,CC1=NC2=C(C(=O)OC3(C)CNC(=O)C3)C=CN2C(C)=C1,-4.417432,1.330905,3.1220644
1913,COCC(COC(=O)C12CCC(OC)(CC1)CC2)C(C)C,-3.6161606,0.49414316,3.7528257
1914,CCN(CC)CC(=O)N1CCN(C2=NN=C(C3=CN=CC=N3)N2C2CC(C(C)(C)C)C2)CC1,-4.4321012,0.6463664,5.143943
1915,COCC1=CC=C(S(=O)(=O)C(C)C2=NC(C3=NN=C[NH]3)=NO2)C=C1,-4.0462728,0.3421736,4.3214
1916,CCOC(=O)C1=C(NC(=O)COC(=O)C2=NN(CC)N=C2)SC(C)=C1,-4.7649837,0.74051154,3.848334
1917,CC1CCCCC1CCNC(=O)C1=CSC(=O)[NH]1,-4.2320414,-0.088576786,3.5410068
1918,CCN(CCNC(=O)C(C)(C)C(C)(F)F)C(=O)[C@@H](NC(C)=O)C(C)(C)C,-4.0722785,1.0059344,3.9494133
1919,COC(=O)CCC1=CC=C(C(=O)N2CCC(C3=CC=C(C)C=C3C)C2)C=C1,-4.8839006,0.98154014,4.331751
1920,CCC(CO)N(CC1=CC=CC=C1Br)C(=O)[C@H](C)NS(=O)(=O)C1=C(C)ON=C1C,-4.7584705,1.7956712,4.218725
1921,CCC1=CC=C(C(=O)N(C)CC(C)(C)CNC(=O)CC(C)C)C=C1CC,-4.4661484,0.22270027,4.1531725
1922,CC1OCCC1(C)NC(=O)NC1=CC(C(C)(C)C)=NN1C,-3.9510167,-0.019925889,3.6431952
1923,CC(C)CCC1=NC(COC(=O)C2=CN=C3N=CC=NC3=C2)=CS1,-4.5806713,-0.18737897,4.3972807
1924,CC(CCC1=CC=C(O)C=C1)N(C)C(=O)NCC1CCCN2C=CN=C12,-4.3194056,0.2545423,4.4483213
1925,CCC1=CC=CC(N(C)C2=NN=C(CN3CCC(C(N)=O)CC3)N2CC2CC2)=C1,-5.238683,0.22013023,4.62385
1926,COC1C2CC3CN(C(=O)NC(C)C4=CC=C(C5=CC=CC(C#N)=C5)C=C4)C1C3C2,-4.685424,0.2970858,4.682105
1927,COC(=O)C1=C(NC(=O)C(C)C2=CC=C3OCOC3=C2)[NH]N=C1OCCO,-4.082033,0.30481002,4.281755
1928,COC(=O)CC1=CC(OC)=CC=C1S(=O)(=O)NCC1=NOC(C2=CC(Br)=CC=C2)=N1,-5.1586237,1.1917632,4.5030723
1929,CC(C)(C)C1=CC(NC(=O)CN2C(=O)C(F)(F)OC3=CC=CC=C32)=C(C#N)S1,-4.2698545,1.6094294,4.0097136
1930,COC1=CC=C(OCC(=O)NC(C)C(=O)N(C)C)C=C1C#N,-4.540141,0.5393261,3.9798524
1931,CC1=CC=C(S(=O)(=O)NC(CCO)C2=CC(Cl)=CC(Cl)=C2)S1,-4.5707636,1.139482,4.0624557
1932,CCOC(=O)C1(C)CCN(CC2=CC=CC=C2S(C)(=O)=O)CC1,-3.9504035,0.7767771,3.8544025
1933,CCC(C)C1=NC=C(NC(=O)N(CCOC)CCC(=O)OC(C)(C)C)C=N1,-4.620262,0.4214781,4.4295797
1934,CC1=C(CNC(=O)C2CC23CCS(=O)(=O)CC3)SN=N1,-3.8241935,1.1643089,3.4750652
1935,CCC1=CC=C(C2=NN=C(N3CC(OC)CCC3C)N2CC)C(O)=C1,-4.9569373,-0.17121926,4.1760855
1936,CCC1=NC(CN2C(=O)CCN(CC(=O)NC3=CC=CC=C3)C2=O)=CO1,-4.491328,0.27485892,4.5046067
1937,CN1C=NC=C1C(=O)N1C[C@H]2CCN(C3=NC=CC=N3)C[C@H]2C1,-4.2775364,-0.14541891,4.442778
1938,COC(=O)C(CNS(=O)(=O)C1=CC2=CC=CC=C2OCC1)CC1=CC=C2C=CC=CC2=C1,-4.7387257,1.6845177,4.7720375
1939,CN(CC(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)C1CC(=O)N(OCC2=CC=CC=C2)C1,-4.729983,0.7644447,5.2741523
1940,O=C(C1=CCCS1)N1CCCC(C(O)C(F)(F)F)C1,-4.4077177,0.09408892,3.3635352
1941,CCCN(CCNC(=O)CC1(C)CCCC1)C(=O)C(C)CN1CCOCC1,-4.7929463,0.76251495,3.9028597
1942,CC1=CC(C(C)NC(C(N)=O)C2=CC=C(Cl)C=C2)=NO1,-4.4407773,0.5919461,3.5343657
1943,CC1=CN=C(CC(=O)NCC2CCCCN2C2CC2)S1,-4.4275627,-0.07895579,3.8834248
1944,CCC(C)C(=O)N1CSC[C@H]1C(=O)NC1=CC=C2C(N(C)C)=NC=CC2=C1,-4.7460146,0.367138,4.583242
1945,CC(C)C[C@H](NC(=O)C(C)(C)N1C=C(N)C=N1)C(=O)OC(C)C,-4.728338,0.91013604,3.2045655
1946,O=C(OCC1=CC=C(S(=O)(=O)N2CCCC2)O1)C1=NC=NC2=C1C=C[NH]2,-4.4998016,0.69540405,4.3285265
1947,CC(=O)NC1=CC(C(F)(F)F)=CC(C(=O)OC(C)C2=NN=C(C)S2)=C1,-5.04177,1.4579661,3.4752102
1948,O=C(NCC1=CC=CC(C(=O)N2CCOCC2)=C1)NCC1=CC=NC=C1Cl,-4.677607,-0.35761604,4.824651
1949,CC1=CC=CC(C)=C1N1N=NN=C1CN(CC1=CC=CC(C(F)(F)F)=C1)CC(C)C,-4.2806687,1.4695528,4.5709147
1950,CC(NC1=NC(N)=NC(Cl)=C1Br)C1CCOC1,-4.1274266,-0.85659623,3.2172894
1951,CC1CC(NC(=O)CCC2=NN=C(C3=CC=C(Cl)C=C3)O2)C(=O)O1,-5.4584217,0.49311337,4.062269
1952,CC(NC(=O)N1CCC[C@H]1CN1C=C(C2CC2)N=N1)C(=O)N1C2=CC=CC=C2CC1C,-4.7167363,0.47865614,4.749592
1953,CN(C(=O)C1(C2=CC=CC=C2)CCC1)C1CC(NC(=O)C2COC(=O)N2)C1,-4.76279,0.7929011,4.494807
1954,CCNC(=O)[C@@H](NC(=O)CCC(=O)C1=CC=C(CC)C=C1)C(C)C,-4.4948955,-0.01353481,4.227486
1955,CC1=CC=C(NCC2(O)CCC2)C=C1OC(C)C,-3.9598846,0.068324514,3.6252384
1956,CC(C)(CO)C(NC1CCN(C2CCOCC2)C1=O)C1=CC=CS1,-4.380663,-0.2673213,4.4627576
1957,CN1C=CC(CC(=O)NC(CC2CC2)C2=CC=CC(Br)=C2)=N1,-4.992209,0.1306949,4.3403788
1958,CC1=NN(C)C(=O)C(C(=O)N2CC(CNC(=O)C3(C)CCCOC3)C2)=C1C,-4.561348,0.42564687,4.1042233
1959,CN(C1=NN(C)C=C1)C1CCC2=C1C=CC=C2Cl,-4.4018154,0.38519046,3.8733225
1960,CC(C)N(CC(=O)NC(C1=CC=CC=C1)C1=CC=C(Cl)C=C1)CC1=CC=CC=N1,-4.4354,0.18510506,4.8019714
1961,CC1(NC(=O)NC[C@@]2(O)C[C@H]3CC[C@@H]2C3)CCCOC1,-4.254465,0.25859043,3.848371
1962,CC(C)(CCC#N)CNC1=CC=NC(N2CCCCC2)=N1,-4.0576887,0.2323632,3.9230523
1963,CS(=O)(=O)CC1=NOC(NC(=O)C2=CC=C(C3=CC=CC=C3OC(F)(F)F)O2)=N1,-5.017297,1.2788408,4.2811747
1964,CC1C(=O)CCC1CC(=O)OCC1CC2CCC1C2,-4.6413198,0.8146215,3.5711803
1965,CCN(C(=O)C1=CC(C)=CC(C)=N1)C1CCN(C(=O)C2(C)CCCC2)C1,-4.533552,0.6333788,4.100821
1966,CC1=CC=C(C(CN2CCOCC2)NC(=O)N2CCS(=O)(=O)CC2CCO)C=C1,-4.7665405,0.56385434,4.5275707
1967,CCCC(CC1CCCC1)C(=O)N[C@@H]1C[C@H]1C1=CC=CC=C1C,-4.633098,-0.46692392,4.2851
1968,CC1=C(NC(=O)CN2C(=O)C=CN(CC3=CC=CC=C3)C2=O)N(C2=CC=CN=C2)N=C1C#N,-4.7424135,0.47797903,4.9563775
1969,COC1=CC=C2[NH]N=C(C(=O)NC3=C(C)N(C4CCS(=O)(=O)C4)N=C3C)C2=C1,-4.9718733,0.99587625,3.9801774
1970,CC1=NOC(NS(=O)(=O)CCCS(=O)(=O)NC2(C)CCOCC2)=C1C,-4.027361,0.8136705,3.6450133
1971,CC1CC(C)CN(CC(C)NC(=O)C2=CC=CC(N3CCOC3=O)=C2)C1,-4.9741077,0.10954381,4.444556
1972,N#CC1=CC=C(COCC(=O)NC2=CC=CC3=C2[NH]C(=O)[NH]3)C=C1,-4.8341618,-0.33447984,4.5933495
1973,CCN1CC(CNC(=O)N(CCN(C)C)CC2=CC=CS2)CC1=O,-4.6784887,0.45742807,4.486105
1974,CNC(=O)NC1=CC=CC(C(=O)N2C[C@@H](N)[C@H](C3=CC=C(F)C=C3)C2)=C1,-4.8995895,0.038986895,4.5078716
1975,CC1CN(C(=O)C2CCCC2CN)CC1O,-3.6166723,-0.5160751,3.5108142
1976,CC(COC(=O)C1(C(F)(F)F)CCC1)N1CCCCC1,-4.3449593,0.4637224,3.4592912
1977,CCN(CCOC1=CC=CC=C1C)CCC1=NC(C2=CC=CC(Cl)=C2)=NO1,-5.466756,0.28641954,4.7324076
1978,CC1=CC=CC(C(=O)N[C@H]2CC[C@H](CNC(=O)C3CN(C)C(=O)N3)CC2)=C1F,-5.0393744,0.80290747,4.5649753
1979,CC1=C(C(=O)N2CC3CC4CC3C2C4O)N(C)C=N1,-3.777362,0.6579582,3.1920364
1980,CCC1=CC(C)=NC(N2CCC(C)(CNC(=O)C(C)(C)C3=C[NH]C=N3)C2)=N1,-4.3888965,0.58510655,4.01235
1981,CC(C)CN1C(NC2=NN(C)C=C2)=NN=C1C1=CN=C2C=CC(Cl)=CN2C1=O,-5.4561596,0.71985066,4.2992277
1982,CC1=NOC2=C1C(=O)N(CC1=CN=C3C(=C1)C=NN3C(C)C)C=N2,-4.4397426,0.6274157,3.8222952
1983,COCCN(CCOC)C1CN(C(=O)C(C)(C)S(=O)(=O)C2=CC=C(Cl)C=C2)C1,-4.348706,0.6389907,4.1905875
1984,O=C(CSC1=NN=C(C2=CC=C(Cl)S2)O1)C1CCS(=O)(=O)C1,-4.4780855,0.45119175,3.5428436
1985,O=C(OC1CCOC1)N1CCCC1C1=CC(Cl)=CC(Cl)=C1,-4.2893248,-0.44396845,4.0072374
1986,CCN(CC(=O)NC(C)CC1=CC(C)=CC(C)=C1)C1CC1,-5.091319,0.76202995,3.9564364
1987,CC1CC(NC(=O)C2=CN=NC=C2O)CO1,-3.6805813,0.19492713,3.621737
1988,COC1=CC=C(C2=CC(C(=O)N(C)C3(CN)CCOC3)=NN2C)C=C1OC,-4.7404118,1.0868294,3.9969578
1989,CC(CC1=CC=C(F)C(F)=C1)C1=NC(C(C)NC(N)=O)=NO1,-4.954638,0.09701971,3.6106334
1990,COC(=O)C1=CC=C(C2=NC(C3CC4CCC(C3)N4)=NO2)N=C1,-4.4361286,0.37803867,3.4611096
1991,CCC(C)N(CC(=O)NC1=CC=CC(C)=C1C)S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1,-4.8068595,0.9718851,4.643405
1992,O=C1C(C(F)(F)F)=CC(C2CCCO2)=NN1CC1=CC(=O)N2C=CSC2=N1,-4.5427074,0.60889393,4.0527043
1993,CC(NCC(=O)NCC1CCCO1)C1=CC=CC(S(N)(=O)=O)=C1,-4.291002,0.540191,4.3977923
1994,O=C(CC1=COC(C2=CC=CS2)=N1)NC1=NN=C(C2=CC3=CC=CC=C3O2)S1,-5.051813,0.2619054,4.555803
1995,CC(CC1CCOCC1)NC1COC(C)C1,-4.2559576,-1.1779139,3.366897
1996,O=C(NC1=C[NH]N=C1Br)C1=CN=NC(C2=CC=CC=C2)=C1,-4.0572753,0.42651144,4.389163
1997,O=C(CN1CCCC1)NCC(O)(C1CC1)C1CC1,-4.133684,0.33093882,4.01929
1998,CC(C)(C)OC(=O)NC1=NC=C(CCC(=O)NC23CC4CC(CC(O)(C4)C2)C3)S1,-4.707813,0.9762354,4.6886177
1999,CNCCN(CC1=NC(C2=CC=C(F)C(F)=C2)=NO1)C(C)C,-4.769693,-0.4173765,3.7640293
2000,O=C(CSC1=CC(C(F)(F)F)=CC=N1)NC(C1CC1)C1CC1,-4.153767,0.88675433,3.9813666
2001,NS(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC(=O)N1CCC2C(CCCN2CC2=CC=CC=C2)C1,-4.4924593,1.2168715,5.185745
2002,CC(C)OCCS(=O)(=O)NCC1=NN=C(CS(C)(=O)=O)[NH]1,-3.7733839,0.9662002,3.361418
2003,CCC1=C(C(=O)NC[C@H](C)NC2=NC(C(F)(F)F)=CC=N2)OC=N1,-4.728497,1.163142,4.01527
2004,CCC1=C(C2=NC(CC3=COC(C4=CC=CS4)=N3)=NO2)N=NN1CC1=CC=C(F)C=C1,-5.4603543,0.24394676,4.836941
2005,O=C(C[C@@H]1C[C@H]1CC1=CC=CC=C1)N1C[C@@H]2CCN(C(=O)C3=NC=C(F)C=C3F)[C@@H]2C1,-4.6748934,0.3791683,4.7692766
2006,CC1=CC=C(C2(O)CCN(C(=O)C3=CC4=C(C=C(C)S4)[NH]3)C2)C=C1,-4.5198884,0.93002886,4.117132
2007,CCOC(=O)C(C1=CC=C(Cl)C=C1)N(CC)C(=O)CCC1=CC=NN1C,-4.4214644,0.64373016,4.4841146
2008,CCC1=CC=C(C2=NOC(C(C)NCC3=CN=CN3C)=N2)C=C1,-4.5405636,-0.21311891,4.4408126
2009,CCCC(=O)N1C[C@H]2CCN(CC(=O)NC(C3=CC=CS3)C(C)(C)C)C[C@H]2C1,-4.902977,0.43159175,4.835576
2010,CC1=NOC(C(F)(F)F)=C1C(=O)NC1CCCN(C(=O)C2=C(C)[NH]C=N2)C1C,-4.517787,1.6514497,4.039414
2011,CCS(=O)(=O)CCN1C=C(C)C(NS(=O)(=O)C2=CC(C(C)C)=CC=C2Cl)=N1,-4.7770305,1.2014167,3.6291966
2012,COC(=O)NC(CC(C)C)C1=NN=C(C2=CN=CS2)O1,-4.2902107,-0.85497653,3.8814454
2013,COC1=CC=C(CCC(=O)NCC(=O)NC2CCN(C)CC2)C(Br)=C1,-5.403122,0.22901055,4.3789926
2014,COC(=O)C1=CC=CC(CNC2=CC=CC(OCC(F)(F)F)=C2C)=C1,-3.9234593,1.1505598,4.4075975
2015,CC(C)(NC(=O)COCC1CCCNC1)C1=CC=C(F)C=C1F,-4.334823,-0.034288313,4.162116
2016,CCOC(=O)C1=C(C)N=C(CCNC(=O)CC2=COC3=CC(F)=CC=C23)S1,-5.058923,0.33524528,4.0192623
2017,CC1=CC=C(C2=NC(C)=C(C(=O)NCC3=C[NH]C(C(C)C)=N3)S2)C=C1,-4.825144,1.001116,4.0422983
2018,C[C@@H](CNC(=O)CC1=CC=C2CC(=O)NC2=C1)NC(=O)C(C)(C)C1=C[NH]C=N1,-4.5248704,0.6906539,4.0941772
2019,CC1=C(S(=O)(=O)NC(=O)C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)C(N)=NO1,-4.490589,1.395376,3.7409227
2020,CC1=CC(C2=NC(C(C)(C)NS(C)(=O)=O)=NO2)=CC=C1N1C=NC=N1,-4.0498686,1.8192236,3.8675852
2021,CC1=CC=C(C(=O)C2=CC=C(CC(=O)NC3=NCC(C)S3)N2C)C=C1,-5.2244873,0.44641045,4.266143
2022,CCC1=NSC(N2C[C@@H]3CCN(C(=O)C4=CC5=CC=C(C)C=C5[NH]4)[C@@H]3C2)=N1,-5.388507,0.4930679,4.329377
2023,CC(NCC1=CC=C(OC2CCCCC2)N=C1)[C@@H]1CCCN1,-4.57583,-0.8180725,4.1341667
2024,O=C1NC2(CCN(C(=O)CC3=CC=C(NC(=O)C(F)(F)F)C=C3)CC2)CO1,-5.0344596,1.4167504,3.6700938
2025,COC1(CNC(=O)C2CC(C3=CC=CC(Br)=C3)=NO2)CCOC1,-4.3966203,0.8199975,4.8084793
2026,CC1=C(C(=O)NCC(NS(=O)(=O)N(C)C)C2CCCC2)C(O)=NC=C1,-4.2951107,1.0635302,3.9086065
2027,O=C(CN(C1CC1)[C@@H]1COC[C@H]1O)NCC1=CC=C(C(=O)N2CCOCC2)C=C1,-4.790827,0.20353356,4.6824837
2028,CC(C(=O)NC1=CC=C2OC(F)(F)OC2=C1)N1CC(C)(C)C1C1=CC=CN=C1,-3.5672908,1.3838766,4.1921053
2029,CC1=N[NH]C(C)=C1CC(=O)N[C@H]1C[C@@H](NC(=O)C2=NOC(C(C)(C)C)=C2)C1,-5.0329747,1.0396292,3.6457617
2030,CCC(CSC)NC1=CC(N(C)C)=NC=N1,-3.9463189,0.16018185,3.593246
2031,CC(C)(C)C1CC(N2C(=O)NCC(CC3CC3)C2=O)CCO1,-4.232373,0.68893427,4.175987
2032,CC(C)(C)OC(=O)NCCN(CC(=O)NC1=CC2=C(OCCO2)C(Cl)=C1)C(=O)OC(C)(C)C,-4.9887104,1.0806863,4.575408
2033,NS(=O)(=O)C1=CC=C2ON=C(NC3CCCC4=C3C=NN4CCO)C2=C1,-4.8942237,0.71623164,4.3609676
2034,O=C(N[C@H]1C[C@H](C2=CC=C(F)C=C2F)C1)N1CCC(NC2=CC=CC=N2)C1,-4.827897,0.20511004,4.434827
2035,CCC1=NN=C(C2=CC=CC(NC(=O)C3=CC4=C(CC(C)(C)CC4=O)[NH]C3=O)=C2)O1,-5.089839,0.9843127,4.379805
2036,CCC1CC(CC(=O)OC(C)C(=O)N2CCN(C3=CC=C(F)C=C3)CC2)CCO1,-5.3437524,0.7449798,4.6188455
2037,CN1C(=O)C=C(C(=O)NC2=CC=NN2CC2=CC=C(Cl)C(F)=C2)C2=CC=CC=C21,-4.907742,0.61073947,4.659674
2038,CN(C(=O)CC1CCC2CC12)C1(C(N)=O)CCCC1,-3.9517787,0.49567553,3.4996152
2039,CC1=NSC(C)=C1C(=O)NCC1CCN(CC2=NC(C(C)(C)C)=NO2)CC1,-4.881837,1.3721255,4.4821997
2040,CSCCC(NC(=O)C1=CC=CC=C1)C(=O)NC1CCCC2=C1N=C(C1=CC=C(F)C=C1)S2,-5.2455497,0.07123653,4.9689264
2041,CC(C)OC1=CC(Cl)=C(CN(C)CC2=NN(C)C=C2Br)C=C1Cl,-4.881811,0.049110446,3.6375942
2042,COC1=NC=CC=C1C1=NOC(C23CC4CC(C2)CC(C(F)(F)F)(C4)C3)=N1,-4.459798,0.90788907,4.3604097
2043,O=C(CCN1C=CC=CC1=O)NC1COC2=C1C(F)=CC(F)=C2,-4.437112,-0.0063993,4.3335953
2044,C1=CC=C(C2=NN(C3=CC=CC=C3)C=C2C2=NN=C(C3=CC=NC(N4C=CC=N4)=C3)O2)C=C1,-4.6308184,0.7746902,4.8664703
2045,CC1=CC=C(C(=O)NC2CCC(CNC3=NC=NC4=C3N=NN4C)C2)C(Cl)=C1,-4.784792,0.30361798,4.869362
2046,CCC(C(=O)OC(C)C1=NC2=CC=CC=C2N1C(F)F)N1N=NC(C2=CC=C(Cl)C=C2)=N1,-5.2894235,0.35993543,5.0042286
2047,COC1=C(C(=O)NC2=CC=C(C)C(C(=O)N(C)C(C)C)=C2)SC(C)=C1Br,-4.721366,1.0115964,3.870035
2048,CCC1=CC=C(C(CNC(=O)NC2=NC(COC)=NO2)N(CC)CC)C=C1,-5.242548,0.36363414,4.6562624
2049,CN(C)C(=O)NCCN(C)C1=NN2C(Br)=CN=C2C=C1,-4.6256332,0.17930815,3.6615713
2050,CCC1=C(C(=O)N2CCN3N=CC=C23)N2C=CC=CC2=N1,-4.0361557,0.68745077,4.2353506
2051,CC1=CC=C(C2OCCCC2CNC(=O)N(C)C2CCN(C3CCN(C)CC3)C2)C=C1,-4.8313684,0.5240895,4.6862965
2052,N#CC1=CC=CC=C1N(C(=O)C1=CC=C2C(=O)N(C3=CC=CC=C3)C(=O)[NH]C2=C1)C1CCC1,-4.7580833,0.25639418,4.996374
2053,COC1=CC=C2C=C(CN(C)C(=O)C(C)NC(C)C3=CC=C(Br)C=N3)C=CC2=C1,-5.092328,0.2650874,4.5192246
2054,CC1=NN(C)C=C1C1=NOC(C(=O)N2CCCC(CNS(N)(=O)=O)C2)C1,-4.4911556,1.3318151,4.0065174
2055,CN1C=CN=C1C(NCC1(OCCO)CCSCC1)C1CC1,-4.349327,0.70850897,4.2400894
2056,COC1(CC(=O)NCC(C)N(C)CCOC2=CC(C)=CC(C)=C2)CCC1,-4.8054714,0.9778783,4.8208714
2057,COC(=O)C1=C(CCC(=O)OCC2=CN=CC=C2OC(C)C)OC=N1,-3.8579812,0.09632633,4.1913424
2058,O=C(CN1CCCC1=O)N1CCC2(CC1)CC2NC1=NC=NC2=C1[NH]C=N2,-4.708026,-0.007226434,4.9089284
2059,CCN(CC)S(=O)(=O)C1=CC(NC(=O)CN(C)C2(C3=CC=CC=C3)CCCCC2=O)=CC=C1C,-4.8861117,0.7430492,4.3569746
2060,CC1CC(NC(=O)C2=C(O)C=C(Cl)C=C2Cl)CCN1C,-4.480836,0.41555896,3.61254
2061,CC1=CC=C(F)C(CC(=O)NC(CNC(=O)C2(C3=CC=CC=C3)CC2)C(C)C)=C1,-4.8303375,0.8695112,4.168363
2062,CCCN(C)CC(C)(C)NC(=O)NC(CC)CC1=CC=CC=C1C(F)(F)F,-5.0558367,0.9466455,4.2064734
2063,CC(NC(=O)C1=CC2=NC(C(F)(F)F)=CN2C=C1)C1=CC=C(OCC(=O)NC2CC2)C=C1,-5.5512567,1.3365262,4.4384747
2064,COC1=CC=C(CC(=O)NCC2(C3=CC=C(C(F)(F)F)C=C3)CC2)C(Cl)=C1OC,-5.884411,1.2676978,4.0284395
2065,CC(=O)N(C)C1CCN(C2=NN=C(C(=O)NC(C)C)N2CC2CSCCS2)CC1,-4.7384453,-0.43014887,3.837017
2066,O=C(CSC1=NC=C(CCO)C=N1)OCC1=CC=CC=C1,-4.3575296,-0.19097313,4.117936
2067,CCCC1(NC(=O)C2=CSC(C3=CN=C[NH]3)=N2)CCOC1,-4.057312,0.94711167,3.9688451
2068,O=C(C1=CN(C2=CC=CC(Cl)=C2F)N=N1)N1CCN2C(=NC(C(F)(F)F)=C2Br)C1,-5.184406,1.3908125,4.122628
2069,CCC(CNC(=O)C1=NN(C(C)(C)C)C(C)=C1)NC(=O)COC1=CSC=C1,-4.523492,0.7914782,4.5192513
2070,COC1CCN(CC2=NC(C)=C(Br)S2)CC1C,-4.5616646,-0.37101802,3.3230615
2071,COC1=CC=C(C(CC2=CC=CC=C2)NCCC2CCCOC2)C=C1,-4.6146045,-0.5902038,4.6898403
2072,CC(C)(C)OC(=O)CN1CCC(OC(=O)C2=CC3=NC=CC=C3O2)C1=O,-4.237395,0.9750208,4.381108
2073,O=C1C(N2CCC(CCO)C3=CC=CC=C32)CCCN1CC1=CC=C(F)C=C1F,-5.1925106,0.21632716,4.901964
2074,CCCC1(C)CCCN(CC(=O)NCC(=O)OC)C1,-4.355332,0.9684347,3.881291
2075,C[C@@]12CN(C(=O)C3=CC=C4CCCC4=C3)C[C@@H]1CN(C(=O)C1=CC=NC=C1Cl)C2,-4.162357,0.35912007,4.456688
2076,CS(C)(=O)=NC1=CC=C(NC2CCN(CC3=CC=CC=C3Br)CC2)C=C1,-4.8726625,1.5763438,4.4748955
2077,CCC(CC)C(NC(=O)C1=NN(C)C(C)=C1Cl)C1=CC=CS1,-4.374445,0.32279727,4.0110645
2078,CCCN(CC1CC1)C1=NN=C(CC2=CC=CO2)N1C,-4.25653,-0.34513047,4.220117
2079,CN1C=CC(S(=O)(=O)NC2=CC=C3C=CC(Cl)=CC3=N2)=N1,-4.706678,1.1200402,3.595948
2080,CC1=NN2CCN(C(=O)C3(C(F)(F)F)CCNC3)CC2=C1,-4.015204,0.77056867,3.3704243
2081,CC1=C(COC(C)(C)C)C=CC=C1NC(=O)NC1CC2CCC1C2,-4.63175,0.5237672,4.750093
2082,CC(C)(C)OC(=O)NC(CO)CNC(=O)C1=NN2C=C(Br)C=CC2=N1,-4.983286,0.8512234,4.2542357
2083,N#CC1=CC=C(Br)C=C1S(=O)(=O)N1CCCN(C2=NN=C(C(F)(F)F)S2)CC1,-5.0709696,0.48185375,4.005396
2084,COC1=CC=C(S(=O)(=O)NC(C)C2=NC(C3=CC=C(Br)C=C3)=NO2)C=C1NC(C)=O,-5.3758106,1.7563466,4.332843
2085,CCN(CC1=CC=CC=C1)C(=O)C(C)N1CCC2=C(C1)C(C(=O)OC)=N[NH]2,-4.3219023,0.23643902,4.570692
2086,CC(=O)N1CCC2=CC(NC(=O)N(C)C(C)C3=CC=CC(O)=C3)=CC=C21,-4.8162394,0.6821021,4.403164
2087,CC1CN(S(C)(=O)=O)CCC1NC(=O)NC1=CC2=C(C=C1N1CCCCC1)N(C)C(=O)N2C,-4.6528664,0.8710339,4.1165133
2088,CC(C)(C)C1=NC=C(C2=NC(C3=CC=C(S(C)(=O)=O)O3)=NO2)S1,-4.5754642,0.532885,3.0727162
2089,CC1=CC=C(CC(C)(C)NCC(=O)N(CCC(N)=O)CC2=CC=CC=C2)C=C1,-4.5163608,0.5630204,5.130448
2090,O=C(C1=CSC(=O)[NH]1)N1CCCN(CCCC2=CC=CC(F)=C2)CC1,-4.9129257,0.005604301,4.632144
2091,COC(C)(C(=O)N1CCCC(O)(C2=C[NH]N=N2)C1)C1CC1,-3.4532864,0.36524343,3.8919952
2092,CC(=O)C1=C(CC(=O)N[C@@H]2CCO[C@H]2C2=C[NH]C(=O)C=C2)C2=CC=C(C)C=C2O1,-4.7531815,-0.09347504,4.275399
2093,CN(C)S(=O)(=O)N1CCN(C2=NN=NN2CC2(C)CCCS2)CC1,-4.7043386,0.5743418,4.054385
2094,CC1CC(CNC(=O)N2C3CCC2CC(=O)C3)C(C)O1,-4.707183,1.158513,3.2808886
2095,O=C(C1=NC=CC=C1O)N1CCC2CCC(C1)S2,-4.101399,0.39941892,4.007708
2096,CC(=O)N1CCC(C(=O)N(C)C(CNC(=O)C2CN(C)C(=O)N2)C2CC2)CC1,-4.8013964,1.7763083,4.2701945
2097,CC(CC1CCCCCN1)N[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1,-4.7152886,0.82685393,4.0456
2098,COC1(C2=NN=C(CC3(NC(=O)OC(C)(C)C)CCSC3)O2)CCOCC1,-4.090074,1.053607,4.240226
2099,CC1=NSC(SC2CCC3(CC2)OCCO3)=C1C#N,-4.086091,1.0501912,3.9228704
2100,CC(=O)NCC(OC(=O)C1=CC2=C(C=CO2)S1)C1=CC=CC=C1,-4.361322,0.02716479,4.4451265
2101,O=C(O)[C@@H]1CN(C(=O)NCC2=NC3=C(COCC3)S2)C[C@H]1C1CC1,-4.2842665,-0.14829525,3.942676
2102,CC1=NN(C2=CC=C(F)C=C2)C(C)=C1C(NC(=O)C1=CN(C2=CC=C(Cl)C=C2)N=N1)C(=O)O,-5.0204678,0.71634084,4.453949
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2878,CCN(CC1CC1C)C1COC1,-4.018255,-0.83265454,2.94409
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3007,CC1=C(C)[NH]C(=O)C(C(=O)N(C)CC2=CN=C(C(C)C)N=C2)=C1,-4.555827,0.6802309,3.8779664
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3016,CN1CCCC(C(C)(C)C(=O)NC2=CC=C3C=NN(CC(=O)O)C3=C2)C1,-4.654456,0.5321502,4.0488696
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3023,CC1=CSC(C(NC(=O)C2=CC3=C(OC(F)F)C=CC=C3[NH]2)C2CC2)=N1,-4.6738625,0.60532033,4.5381536
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3025,CCCCC1CCCC1NCC1=CC=NC(OC2CCOCC2)=C1,-4.515584,-0.6496583,4.4345875
3026,O=C(C1=CN(C2=CC=CC=C2C(F)(F)F)N=N1)N1CCC(O)(CC2=CC=CC(Cl)=C2)C1,-5.018244,1.1449962,4.7190866
3027,CCC1=C(C(=O)N2CCC(O)(CNC(=O)C3(CC(C)C)CCC3)CC2)OC=N1,-4.62085,0.5811253,4.17733
3028,CCC1=CC(C(=O)N(C)CCCN(C)CCNC(=O)C2CC2)=NO1,-4.9058275,-0.3656104,4.354314
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3032,CC1(CS(=O)(=O)N[C@@H]2C[C@H]2C2=CC=C(Br)C=C2)CCC1,-4.181047,1.0878072,3.9721022
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3053,CN(CCC=CC1=CC=C(Br)C=C1)CC1=NN(C2=CC=CC=C2)N=C1,-4.9033403,-0.34896722,4.6939936
3054,COC(=O)C(OC)C1=CC=CC=C1OCC1CCC(C(F)(F)F)CC1,-4.264264,1.2616063,4.309341
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3059,COC1=CC(C(=O)NC2=CC(C(=O)OC(C)C)=CC=C2Cl)=NC=N1,-4.4134417,0.26350418,4.149288
3060,CC(C)NC(=O)CN(C)CC(=O)NCC1=NN=NN1C,-4.36668,0.65539217,4.0071325
3061,CC(CC1=C(F)C=CC=C1F)NC(=O)CN1N=C(C2=CC=CC=N2)C=CC1=O,-4.7767553,0.26691452,4.3704653
3062,CCC1C(C)CCN1C1=NN=C(C)N1CC1=CC=C2N=CC=CC2=C1,-4.353595,0.53159153,4.2893934
3063,CC1=CC=C(CC2CCCN(C3=NN=C(CCO)N3CC3CCCCO3)C2)C=C1,-5.068493,-0.18481424,4.7754474
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3068,CC(=O)NC1=CC(NC(=O)CN2C(=O)CC(C(C)C)NC2=O)=CC=C1,-4.638771,0.53032386,4.5243263
3069,CCCC1=CC(C(=O)NC2(CNC(=O)CN3CCC(C)CC3)CCC2)=NO1,-5.150476,1.0804555,4.381925
3070,O=C(NCCC1CCN(CC2=NON=C2)CC1)C1COCCN1C1CCCC1,-4.866209,0.06787894,4.716416
3071,CC(OC1=CC=CC=C1F)C(=O)N(C)C(C)C1=CC=CC(C(F)(F)F)=C1,-4.4107704,1.8613131,4.3655205
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3075,CN1N=CC(Br)=C1CNC(=O)N1CCCC1C1=NC=CS1,-4.479462,-0.17397597,4.237979
3076,CCC(C(=O)OC)N1CCC(S(=O)(=O)NC)CC1,-3.693451,0.9370546,3.732313
3077,COC1=CC(C(NC(=O)C2=NC(C3CC3)=CS2)C(F)(F)F)=CC(OC)=C1OC,-5.1304207,1.1774976,3.8565335
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3080,O=C(CCC1=NOC=C1)N[C@@H]1CCCC[C@H]1NC(=O)C1(C2=CC=C(Cl)C=C2)CC1,-4.954297,0.6745155,4.3119755
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3084,CCCCC(CNC1=CC=CC(F)=C1C#N)NC(=O)C1=CN(C(F)F)N=C1,-4.3676395,-0.09768238,4.5260572
3085,COC1=CC=C(C(C)C(=O)N2CCOC(CN3CCOCC3)C2)C=C1F,-4.993657,-0.4397466,4.2009735
3086,CN(CC1=CNCCC1)C(=O)CC1CNCCS1(=O)=O,-3.7228625,0.40824303,3.990906
3087,CCN1C=C(C(=O)CSC2=N[NH]C(CO)=N2)C=N1,-4.529192,0.25322488,3.7263532
3088,CC(C)NC(=O)CN(C)CC(=O)NCC1CCCCN1CCF,-5.0527687,0.11559365,4.162548
3089,O=C(CC1=CC=C(OCC2=CC=CC=N2)C=C1)NC1=CC=C2[NH]C(C3CCCO3)=NC2=C1,-5.0729694,-0.48493245,4.9508595
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3091,CC1(C2=CC=CC=C2)CCC(NC(=O)N2C[C@]3(CO)CCC[C@]3(CO)C2)CC1,-4.653569,1.0638692,4.890325
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3093,CCC(C)OC1=CC(NCC2=C(C)C3=CC(F)=CC=C3O2)=NC(C)=N1,-5.5065002,0.15212801,3.7028756
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3103,CSC1=CC=C2CCC3=C2C1=CC=C3,-3.4988492,-0.3501034,3.4643826
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3107,COC(=O)C(CC1OCCO1)NC(=O)N1CCCC1=O,-3.6730366,0.014050338,3.828257
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3109,CCCCN(CCCC)CCC1(C#N)CCCCC1,-4.1017747,0.7621512,3.9851165
3110,CC1=NC=C(Br)C(C(=O)N(C)C2=CC=C(C(F)(F)F)C=C2Cl)=N1,-4.73835,1.5416772,3.30655
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3112,CCC1=C(C(=O)NC2=NN(C)C=C2C(=O)OC)OC=N1,-3.8139923,0.544606,3.780551
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3119,CC1CC2CCC(C1)N2CC1CCC(C)O1,-4.9399195,0.76339465,3.027598
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3122,CCC1=N[NH]C(CC)=C1CC(=O)NCC1(C)CCOC1C1CC1,-4.2880735,-0.16518694,3.7708802
3123,CC1(C)CC=C(C(=O)NCC2CC2(C)C)CC1,-3.8858488,0.01730046,2.8705096
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3126,CCN1N=NC(C)=C1COC1=CC=C(OC2=NC=CS2)C=C1,-4.3941174,0.23711205,4.2242775
3127,CCOC1=CC=C(S(=O)(=O)NC(=O)C2CCC3(CC2)CC(N(C)C)C3)C=C1,-4.730995,1.6253054,4.438225
3128,CC(=O)N1CCCCC1C(=O)N1CCC(C)(CC(C)C)CC1,-4.343276,0.1650519,3.80422
3129,O=C1NCCN(CC2=CC=CC3=C2OC(F)(F)O3)C2=CC=CC=C12,-4.0942106,1.0964174,4.0186005
3130,CC1=NN(C2=CC=C(N3CC(C)(C)C3(C)C)N=N2)C=C1,-4.2981205,0.8930643,3.1788578
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3138,C=C(Br)CN1C=NC2=C1CC(C)C(C)C2,-4.0089755,0.36842993,3.1762965
3139,CC1=CC=C(OC(F)F)C(NC(=O)C2=C3N=C(CO)[NH]C3=CC=C2)=C1,-4.914411,0.4657118,4.7015676
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3141,COC1=CC=C(C(=O)N(CC(C)C)CC(C)(C)C)C(OC)=C1OC,-4.4747834,0.07565845,3.937871
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3143,CC(NS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C1CCCCO1,-4.0775957,0.44879177,4.3129864
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3480,CC1CC(C(=O)NS(=O)(=O)C2(C)CC2)CO1,-4.0117626,0.9294675,3.0910838
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3486,N#CC1=CC=C2CN(C(=O)NC3=CC=C(N4N=CC=C4C(F)(F)F)C=C3)CCC2=C1,-5.217474,1.3575045,4.407651
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3489,CCC(C)OC1=CC(N2CCN(CCNC(=O)C3=CC=C(OC)C=C3)CC2)=NC(C)=N1,-5.530734,0.52917594,4.6072073
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3502,COC1=CC=CC=C1C1CCC(C)CN1C(=O)NCCC1=CC=C(OCC(=O)NC2CC2)C=C1,-5.242095,0.5628309,4.8724575
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3517,O=C(C1=NC(=O)[NH][NH]1)N1CCN2CCC1C2,-4.1448984,0.027459536,3.5047927
3518,CCNC(=O)NC1CCC(OC(=O)C2=C(C3CC3)N(C3=CC=CC=C3)N=N2)CC1,-4.840065,-0.60022223,4.666146
3519,CC1=CC=C(C2=NC=C(CN3CC4(C3)CN(C)C(=O)O4)S2)C=C1C,-4.5969257,0.87653935,3.9787378
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3521,CC1CC2=CC=CC=C2N1C(=O)CN1CCCC1CNC(=O)CCC1=C[NH]N=C1,-4.741116,0.2892671,5.1120224
3522,CC1=CC(CNC(=O)C2=CC(NS(C)(=O)=O)=CC(C(F)(F)F)=C2)=NC(N2CCCC2)=N1,-5.1120386,1.424245,4.1175947
3523,O=S(=O)(C1CCCCC1)C1CCN(S(=O)(=O)C2=CC=CC(OC3=CC=CC=C3)=C2)CC1,-4.2388206,0.6400698,4.9577436
3524,O=C(NCC1(NC(=O)C2=CC=CC3=C2CCCC3)CCCC1)C1=C[NH]C(=O)C=N1,-4.9944983,0.4308681,4.3214703
3525,CC1=CC(COC(=O)[C@@H]2C[C@H]2CC(C)(C)C)=CS1,-4.565029,0.33254537,3.879354
3526,COC1=CC2=C(CCN(C3=NC(C(C)C)=NC(N(C)C)=N3)CC2)C(OC)=C1OC,-4.7147937,0.28746873,4.310244
3527,COC(=O)C1=CC(S(=O)(=O)N(C)C2=CC=CC(SC)=C2)=C(C)O1,-4.1444464,0.7220176,3.9229116
3528,O=C(NC1=CC(F)=CC=C1SCC(F)F)N1CCN(C2CCN(C3=CC=CC=C3)C2=O)CC1,-5.1651673,1.2953479,5.1085114
3529,N#CC1=CC(CNC(=O)COC(=O)C23CCCCC(=O)N2CCC3)=CC=C1,-4.775488,0.20399863,4.4819913
3530,CCCN1N=CC(C(=O)NC2CC3(C2)CC(NC(=O)[C@@H]2C[C@H]4CC[C@@H]2O4)C3)=C1C1CC1,-5.1377554,0.2595137,4.3045764
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5363,CCN1C=C(Br)C(COC(=O)COC2=C(C)OC=CC2=O)=N1,-4.0156074,0.413043,4.030503
5364,COC(=O)C1=C(C(C)C)C=C(NC(=O)NCC2=CC3=N[NH]C=C3C=C2)S1,-4.1945705,0.550705,4.671428
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5410,CCN1CCC(NC2CCCC2C2=CC=C(C)C=C2)C1=O,-4.186952,0.3642303,4.191638
5411,COC1=CC(C(=O)O)=NC(C(=O)NC2CCC3=CC=CC=C3C2)=C1,-4.338288,-0.03728315,4.2492514
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5417,CCC(C(=O)NCC1=CC=C2CCCC2=N1)C1CCOCC1,-4.3754725,-0.29791102,4.146861
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5424,CC1N(C(=O)NC2CCC(O)(C3=CC=CN=C3)CC2)C2=CC=CC=C2C1(C)C,-4.189765,0.27915004,4.460143
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5426,CCC1=NN(C)C(C(=O)OC(C2=CC=C(Br)C=C2)C(F)(F)F)=C1Cl,-5.01444,1.3582054,4.2278786
5427,CCC1=CC=C(CNC(=O)CN(C)CCNC(=O)C2=CC=NC=C2Cl)S1,-4.941696,-0.091938935,4.615061
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5430,CC1=NC=C2CC(NC(C3=CC=C(Br)C=C3)C(F)F)CCC2=N1,-4.575305,0.5756601,3.896363
5431,CC(C)OCCN(CC1=CC=C(F)C=C1)C(C)(C)C,-3.8939946,0.6679358,4.281992
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5433,CC1=C(C2=CC=C(F)C=C2)SC(C(=O)OC2CCCNC2=O)=C1,-4.6661897,-0.40354267,4.1234674
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5439,COC1=CC=C(SCC2=CN3C=CC=C(F)C3=N2)C=C1Br,-4.3612337,-0.36594298,4.110175
5440,COC(=O)C1CCN(C(=O)NC2=CN(CC3CC3)N=C2)CC1OC,-4.7957716,0.45837435,4.2730746
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5467,CCC1=NC(CN(C)CCNC(=O)C2(CC3=CC=CC=C3F)CC2)=NO1,-5.2347755,0.24544033,4.2046885
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5493,NC(=O)C1=CN(C2CCN(CC3=CN=C(C4=CC(Cl)=CC=C4)S3)CC2)N=N1,-5.428728,0.19384596,4.775632
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5496,CC(NCCC(C)(C)CO)C1=CC=NC=C1F,-3.5844166,0.06185362,3.938166
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6110,CC1=NN(C)C(Cl)=C1CS(=O)C(C)C(=O)N1CCCCCC1,-4.4278264,0.51392996,3.512541
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6134,CC1=CN=CC(CC(=O)NC2=C(C)SC(C)=C2)=C1,-4.156435,-0.73436636,4.0893693
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7393,CC1=C(C(=O)N2CCCC(=O)C2C)OC(C(C)C)=N1,-4.1308064,0.28152683,3.4667397
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7401,CC(C)(C)N1CC(C2=NC(C3=C4C=CC=CN4N=C3)=NO2)CC1=O,-4.212052,0.918199,4.2651215
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8299,CC1(C)CN=C(N2CCN(C(=O)NCC(C)(C)SC3=CC=C(Br)C=C3)CC2)S1,-4.8575263,0.5949637,4.486165
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8310,CC1=NC(CC(C)C)=C(NC(=O)C2=NC(N(C)C)=NC=C2Br)S1,-4.9022856,0.32978168,3.5428822
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8319,COC(=O)C1=CC2=CC=C(OCC3=CC=C(N4C=CC=N4)N=C3)C=C2O1,-4.250891,0.35378513,4.5238023
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8322,CCC(CC1=CC=C(C(F)(F)F)C=C1)C(=O)OCC1=CC(C)=NN1C,-5.273247,1.1989164,3.9720488
8323,CCC1=CC=C2CCN(C(=O)OCC3=CC=CC(Cl)=C3)CC2=C1,-4.714374,0.07319776,4.494072
8324,CC1(C)CC(CN2CCCC23CCOC3=O)=NO1,-3.8421395,0.14314067,3.9751194
8325,CC(C)C(C(=O)OCCC1=CON=C1)N1CCCCC1,-3.3218381,-0.79376864,4.4087057
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8331,CC1=NOC(CN2CC(O)(CNC(=O)C(C)N3N=NN=C3C(C)(C)C)C2)=C1,-4.1418457,0.6413136,4.2425947
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8334,CC(C)C1CCC2=CC=CC=C2C1NC1=C2N=NN(C(C)C)C2=NC=N1,-3.6779912,-0.29649058,4.568593
8335,O=C(NCC1=NN(CC(F)F)C=C1)C1=CCOCC1,-4.156093,0.010188822,4.075041
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8345,COC1(C2=NN=C(C3(C)CCCC4=CC=CC=C43)O2)CCOCC1,-4.22843,0.18984723,4.197382
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8362,CC1(C)CCC2=CC(NC(=O)CCC(=O)NC3=CC=C4[NH]C(=O)[NH]C4=N3)=CC=C2O1,-5.292951,1.0307316,4.541924
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8410,COC1(CO)CCN(CC2=C(Cl)C=CC=C2N(C)C)CC1,-3.984998,1.0066513,4.487755
8411,CC1=CC(CS(=O)CC2=NC=CN2CC(F)(F)F)=NC(C2=CC=C(Cl)C=C2)=N1,-4.911812,1.4323208,4.6571884
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8413,CC1=CC(Br)=C2CCN(C3CCC4=C(F)C=CC=C43)CC2=C1,-4.716331,0.074357904,4.1563425
8414,COC1=CC=C(C(CO)CNC(=O)NCC2CCOCC2C)C=C1,-4.635629,0.022607569,4.434175
8415,COC1=CC=C(CNCC2=NC=CO2)C(OC)=N1,-3.7403667,0.11844886,3.9459631
8416,CCC1=NN=C(NCC2=CN(CCOC)N=C2)C(C#N)=C1CC,-4.064785,-0.35327634,4.082345
8417,CC1(C)CCC(CNC(=O)C2=CC=CN2CCN2CCOCC2)C2=CC=CC=C21,-4.8448954,-0.23254582,4.8484974
8418,CCN1N=CC=C1C1=NC(CC2=CC=C(C(C)C)C=C2)=NO1,-4.0659676,0.21951899,4.2398095
8419,CC1=CSC2=C(NCC3=C[NH]N=N3)N=CN=C12,-3.1730585,-0.30837807,4.064021
8420,C1=CC=C2OC(CNC3=NN=CC4=CC=CC=C34)=CC2=C1,-3.6739852,0.7863743,4.3988967
8421,CCC1=CC=CC2=C1OCCC2NC(=O)C(C)(O)CN1C=CC(C)=CC1=O,-4.885213,0.5470592,4.4757147
8422,O=C(COC1=CSC=C1)NC1=CC=NN1C1=CC=C(F)C=C1,-4.5701513,-0.4157197,4.691557
8423,CC(C)CC1=CC(C(=O)NC2CCCC3=C2C=CC(=O)N3C)=CC(O)=N1,-4.8553963,-0.008891489,4.272106
8424,COCCC(NC(=O)NC1=CC=C(OC)C=C1S(C)(=O)=O)C(N)=O,-3.9095516,0.50582993,3.762121
8425,CC1=CC=C(CNC2C3CC4CNC2C4C3)C(N2CCOCC2)=C1,-4.586213,-0.45310578,4.2135515
8426,CC(C(=O)N(C(C)C)C(C)C)N1CCC2(CCN(C(=O)C3=C[NH]N=C3)C2)CC1,-3.9896073,0.8171249,4.455377
8427,CC(C(=O)NC1=CC=CC(N2C=C[NH]C2=O)=C1)N1CCNCC1=O,-4.430117,0.34278026,4.622011
8428,CN1CCCN(C(=O)CSC2=CC=C3OCCOC3=C2)S1(=O)=O,-4.369527,0.74015075,3.9014938
8429,CC(C)C1=C(CN2CCC(NC(=O)C3=CC=NC(N4CCCC4)=N3)CC2)N=CO1,-4.7598104,-0.022998776,4.695278
8430,O=C(NCC1(O)CN(C(=O)C2(C3=CC=CC(F)=C3)CC2)C1)C1=CC=CS1,-4.6477304,0.5255944,4.1911564
8431,CC1=CN=CC=C1C(=O)NCC1(NC(=O)C2=CC=CC(N3C=CC=C3)=C2)CCC1,-4.5457187,0.9558173,4.7149725
8432,COCC1(C)CCN(C2=NC3=C([NH]2)N(C)C(=O)[NH]C3=O)C1,-4.0458393,0.7042372,3.320369
8433,CC(NCCN1CCN(C)C(C)(C)C1)C1=CN=C2C=CC=CC2=N1,-4.2850223,0.4017535,4.740747
8434,C[C@H]1[C@H](C2=CC=C(Br)C=C2)OCCN1S(=O)(=O)C1=CC=C(C#N)C(C(F)(F)F)=C1,-4.7021713,1.1372077,4.013522
8435,COCCS(=O)(=O)C1=CC=C(CNC2=C3C(C4=CC=CC=C4)=CSC3=NC(CN(C)C)=N2)C=C1,-4.5174127,0.7942257,4.8685174
8436,CN(CC(=O)NC1=CC=C(F)C=C1)C(=O)C1=CN=CC(C2=CN(C)N=C2)=C1,-4.6791825,0.35590473,4.95531
8437,C[C@@H]1[C@@H](C(=O)NCC(CO)CC2=CC=NC=C2)C1(F)F,-3.8322008,1.1035976,3.9098709
8438,CC1=CC(CN2CC(C)OC3=CC=C(Cl)C=C32)=C2C=CC=CC2=N1,-4.936943,0.2993082,4.2077045
8439,CCC(C)(C)C1=CC=C(OCC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)C(C(C)(C)CC)=C1,-4.8980803,0.8474163,4.021443
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8450,CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)OCC(=O)C1CCS(=O)(=O)C1,-4.7074265,1.192378,3.9077702
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8610,CCSC1=CC=CC(CN2C(CC)=NN=C2N2CCN3C(=O)NCC3C2)=C1,-4.7260914,0.06048927,4.359297
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9410,COC(=O)C1=C(C(C)C)C=C(NC(=O)NCC2CCN(C3=CC=C(F)C=C3F)C2)S1,-5.2528095,0.4248722,4.6719465
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9412,CC1=CN(C2=C(C(=O)N3CC4(CCOCC4)C3C(C)C)C(C)=NN2C)N=C1,-4.453245,0.3726059,4.205182
9413,CC(C)(C)N1N=CN=C1CNC(=O)CN1CCS(=O)(=O)CC1,-4.0576067,1.0653224,4.2733426
9414,CN(C(=O)C1=CC(N2CCCC2=O)=CC(C(F)(F)F)=C1)C1C2=C(CC1O)C(Cl)=CC(Cl)=C2,-5.0991497,0.9968414,4.001592
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9416,COC1=CC=C2CN(C(=O)C3=CSC(S(N)(=O)=O)=C3)CC2=C1,-4.4389906,0.975589,3.9971468
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9418,CC(=O)NC1=CC(C)=C(S(=O)(=O)N(C)C(C)CCC2=CC=C(O)C=C2)C=C1Br,-4.595224,1.5134981,4.062108
9419,CC1=C(NC(=O)C2=NN=C(C(C)(C)C)[NH]2)N(C)N=C1,-4.1653137,0.99294,2.662561
9420,CCOC(=O)C(CC1=CC=C(Br)C=C1)NC(=O)CC1CCN(OCC)CC1,-5.447527,0.1354551,4.5268965
9421,N#CCC1(CNC(=O)N2CCN(CC(F)(F)F)C(=O)C2)CC1,-4.38225,1.0405979,3.7158592
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9425,CCC1=NN=CN1CCNC(=O)CC1=NN(CC(F)(F)F)C=C1,-4.196738,1.0984478,4.162682
9426,CSC1=CC=C(CNC(=O)C(C)CS(=O)(=O)C2=CC=C(F)C=C2)C=C1C#N,-4.7728195,1.1179473,4.155526
9427,CC1=CC=CC=C1C(CC(F)(F)F)NCCC(=O)NC1=CC=CC(F)=C1,-4.4424324,1.1836147,4.451893
9428,OC(CNC1=CC=C(OCC(F)(F)F)N=N1)C1=CC(F)=CC(Cl)=C1,-4.853086,1.131346,4.060561
9429,CN(C)C1(CNC(=O)NC2CCCC2(F)F)CC2=CC=CC=C2C1,-3.8985999,0.4479213,4.3262606
9430,CCC(C)(C)N1CCN(C2=CC(C#N)=CC=C2S(N)(=O)=O)CC1,-4.417004,0.59129447,4.3129954
9431,COCCC1(C(=O)NC2CC3=CC=CC(OC)=C3C2)CCCC1,-4.875252,0.5198505,3.9730878
9432,CN(CCCS(C)(=O)=O)C(=O)CC1CN(C(=O)OC(C)(C)C)CCS1(=O)=O,-4.3457456,0.76315045,4.07013
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9434,CCC(COCC(F)(F)F)NCC1=CC(Cl)=C2OCCOC2=C1,-4.493077,0.9802264,4.0816565
9435,CC(C(=O)NC1=CC=CC(NC(=O)C2=NC(Br)=C3CCCCN23)=C1)N1C=CC=N1,-4.671614,0.1111903,4.636106
9436,O=S1(=O)NC(CNC2(C3=CC=CC(OC(F)(F)F)=C3)CCOCC2)=NC2=CC=CC=C21,-4.7038918,0.93939525,4.554008
9437,CC1=CN=CC(CC(=O)N(C)CCN(C)C(=O)C2=CC(C)=NN2C)=C1,-4.8291006,0.65411896,4.5469203
9438,CN(CC1=CC=CC=C1)CC(C)(C)NC1=CC(C#N)=CN=N1,-4.2352886,0.22368976,4.503827
9439,CN(CCN(CC(F)(F)F)C(=O)CC1=CC2=CC(Cl)=CC=C2[NH]1)C(=O)OC(C)(C)C,-4.62586,1.2332034,4.068437
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9445,CC(CN(C)C(=O)NC1=CC(Br)=CC=C1N1CCCC1)C1=NC=CS1,-4.8960466,-0.14411679,4.599039
9446,CN(C)C(=O)CCCC(=O)N[C@@H]1CCCC[C@H]1NC(=O)C1(CCF)CC1,-4.7965264,0.8848842,3.8932147
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9459,CCC(NC(CO)CC1CC1)C1=NC=CS1,-4.229458,-0.07501628,3.9253535
9460,FC(F)OCC1CN(CC2=CN(C3=CC=CC=C3)N=C2C2=CC=NC=C2)C1,-4.4721994,0.37120268,4.8943295
9461,CN1C=C(C(CO)NC(=O)CNS(=O)(=O)C2=CC=C3C=CC=CC3=C2)C=N1,-4.633116,1.7407444,4.5178876
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9463,CN(C)C(=O)C1=CN=C(N2C3CCCC2CNCC3)C(Cl)=C1,-4.4024568,-0.18570736,3.8202682
9464,CCN(CCOC(C)(C)C)C(=O)CC1=C(C)[NH]N=C1C,-4.203787,0.33009788,4.0100656
9465,CCC(C)(C)C1=CC=C(CSC2=NC=NC(N)=N2)C=C1,-3.9099298,0.7500049,4.077055
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9469,CN1[NH]C=C2C1=NC=CC2=NC(=O)C1=CC=CC(OC2=CC=C(Cl)C(Cl)=C2)=N1,-5.013695,0.3776777,4.415142
9470,CC1=C2OC(F)(F)OC2=CC=C1C(=O)N(CCCN1C=CN=C1)C1=CC=C(Br)C=N1,-4.137696,0.95608574,4.374239
9471,CC1=C(S(=O)(=O)N(C)C)C=C(C(=O)NCCN2CCCS2(=O)=O)O1,-4.506002,1.0570691,3.438599
9472,O=C(N1CCN(S(=O)(=O)NCC2=CC=CC=C2)CC1)C(F)(F)C1CCOCC1,-4.43956,0.5101852,4.586259
9473,OCC1(C2=CC=C(C3=CN=C4SCCNC4=C3)C=C2)CC1,-4.8574452,0.24043319,3.9744942
9474,CCN(CCNC(=O)OC(C)(C)C)C(=O)C1=CC=C(CSC)O1,-4.3021994,0.82156384,4.1760836
9475,CCOC1=NC2=CC(C(=O)NC3=CC=CC(CCC(O)C4=CC=CC=C4)=C3)=CC=C2[NH]1,-5.2859597,0.4348978,4.829688
9476,COC1=CN=CC(CN2CCCSC3=CC=C(F)C=C32)=C1C,-4.571286,-1.1261442,4.225809
9477,COC1=CC=C(F)C=C1C(F)(F)C(=O)N(CCCC1=CC=CC=C1)CCN(C)C,-4.3343883,0.8475595,4.0130076
9478,CC1=CC2=C(C=C1F)N=C(NC(=O)NCC1=CN(CC3=CC=CC=C3)N=C1)S2,-5.025654,-0.10466745,4.778946
9479,O=C1COC2=C(C=CC=C2NC(=O)C2=CC=CC(N3C=CC=N3)=N2)N1,-4.52771,0.5093104,4.5798254
9480,O=C(NC1=CC=C(SC2CCCC2)C=C1)N1CCC2(C1)C(=O)NC1=CC=CC=C12,-4.9316893,0.6756155,4.471953
9481,O=C(NC(C1CC1)C(CO)C1CC1)C(F)(F)CCN1C=CC=N1,-3.9228003,0.9023493,3.8689265
9482,CN(C)C(=O)CN1C=C(C2=NC(C3=CC=C(N4CCNC(=O)C4)C=C3)=NO2)N=N1,-5.3065815,0.74983555,4.424326
9483,CC(CCNC1=C(C#N)C(Cl)=NS1)NC(=O)C(C)(C)C1=C[NH]C=N1,-4.0882998,0.3348658,3.8405092
9484,CCOC(=O)C1=C(C)C(C(=O)CNC(CCOC)C2=CC=CO2)=C(C)[NH]1,-4.4431043,-0.52767843,4.391082
9485,CC1=CC(NC(=O)CSCC(=O)OC2CCCCC2SC(C)C)=NO1,-4.6984396,-0.16495654,3.8781524
9486,CCC(C)OC1=CC(C)=CC=C1CNC(C)CC(=O)NC1=CC=CC=C1,-5.1884785,0.0794963,4.232889
9487,CC(=O)C1=CC=C(C2=CN=C3C(F)=CC(C)=CC3=C2)C(F)=C1,-4.533856,0.25997105,3.2145052
9488,C=C(Br)CN(C)CCCN(C)C(=O)C1(COC)CC1,-4.216445,0.5087725,3.6431904
9489,CC(CNC(=O)C1=CC(N(C)C)=CC=N1)CNC(=O)[C@@H]1CCO[C@H]1C1=CC=NC=C1,-4.795845,0.18804026,4.7477074
9490,CCNS(=O)(=O)C1=CC=C(F)C(C(=O)NC2=CC=C(N3CCNC(=O)C3)N=C2)=C1,-5.064289,1.2957664,4.4164925
9491,NC1=CC(N2CCC(O)(C3CCC3)CC2)=C(Br)C=N1,-3.935085,-0.5560549,4.1904154
9492,COC1(CNC2CCN(C(=O)C3=CC(Cl)=C[NH]3)CC2)CCOC1,-4.3320637,0.8667788,4.4867864
9493,CC1=NN(C)C(Cl)=C1C(=O)N(C)CCN(C)C1=NC2=CC(F)=CC=C2O1,-5.056231,0.88736886,3.5106473
9494,CC1=NOC(C)(CNC(=O)C2CC(O)(C3=CC=CC(Cl)=C3)C2)C1,-4.385338,0.5549652,4.3690243
9495,COC(=O)[C@@H]1CCO[C@H]1C1CCN(C(=O)C2=CC=C(NCCC3=CC=CC=N3)C=C2)CC1,-4.64271,0.1961734,5.049242
9496,O=C(NC1=CC=C(OC2=CC=CN=N2)C(Cl)=C1)C1=NOC(C2=CC(F)=CC=C2)=N1,-5.228157,-0.22260264,4.707094
9497,COC1=CC2=C(C=C1OC)C(C)N(CC(=O)N1CCN(CC3=CC=CO3)CC1)CC2,-4.9693737,0.31012502,4.7183695
9498,COC1=CC(C2=NOC(N3C[C@H](OC)C[C@H]3C3=NC(C)=C(C)[NH]3)=N2)=CC=C1,-5.1517644,0.15938184,4.348453
9499,CC1=CN(CCC(=O)NC2CCC(N(C)C(=O)[C@H]3C[C@@H]3C(F)F)CC2)N=C1,-4.9647703,0.46944556,4.4086432
9500,CNC(=O)NC(=O)C(C)N1C[C@@H]2CCCN(C(=O)CC3=C(C)N(C)N=C3)[C@@H]2C1,-4.980489,0.148761,3.992868
9501,COC1=CC=C(C(C)S(=O)(=O)CC2=CC=C(OC)C(OC)=C2Br)C=C1,-4.1052976,1.028705,3.9566555
9502,COCC1=CC(CNC2=CC=CC3=CN=CC(Br)=C23)=NO1,-4.241391,-0.004497793,4.1740465
9503,CCOC(=O)C1=C(N)N(CCOC(=O)C2=C(Cl)N=C3C=CC=CN23)N=C1,-4.4317064,0.371888,4.1101856
9504,NC(=O)C1=CC=C(NCC(=O)OCC=CC2=CC=C(Cl)C=C2)C=C1,-4.884507,0.47534826,4.4603796
9505,CCC1=CC=C(CC(=O)OCCC(F)(F)F)C=C1,-4.0373774,0.73571223,4.0651727
9506,CCC1=NOC=C1CNCC1=CSC(N(C)C)=N1,-3.9204907,-0.07498898,4.0672445
9507,O=C(NC1(C2=CC=C(Br)C=C2)CCC1)[C@@H]1C[C@@H]2CC[C@H]1N2,-4.7148113,-0.050135043,4.11131
9508,COC(=O)C1(C2(O)CCN(C(=O)NC3COC4=CC(F)=CC=C43)CC2)CCOCC1,-4.6786747,0.371551,4.395831
9509,CC1N(C(=O)C2=C(F)C=C(C#N)C=C2F)C2=CC=CC=C2C1(C)C,-3.9046457,1.0796673,4.062401
9510,CC1(C(=O)NCC2CN(C3CCN(C4=CC=CC(Cl)=C4)C3=O)C2)CCOC1,-4.619237,0.5732066,4.527603
9511,CCNC(=O)C(C)NC(CC1=CC=C(F)C=C1Cl)C1=CC=CO1,-4.556402,-0.043359723,4.1081924
9512,CNS(=O)(=O)N1CCC(C(=O)OC2CCC(=O)N(C)C2)CC1,-4.9896016,1.2043116,3.9651523
9513,COC(C(=O)N1CC[C@@H]2NCC(=O)N[C@@H]2C1)C1CCCCC1,-4.396152,0.09493927,3.930672
9514,CC(CNC(=O)CC1=N[NH]C=N1)(NC(=O)C1=C[NH]C(=O)C=C1)C1CC1,-4.051406,0.5122874,4.365619
9515,CC1CC2(CCOCC2)CN1C1=NN=C2C=CC(Br)=CN12,-4.433783,0.4891487,3.0700736
9516,O=C1C2=C(N=CN1CC1=CC=C(OCC(F)(F)F)N=C1)N(C1CC1)N=N2,-4.520809,0.89573216,4.083461
9517,CCOC1=CC=C(CC(C)CNCC2=CC=C(N(C)C(C)C)N=C2)C=C1,-4.5786624,-0.01626059,4.182612
9518,CCN(CC1=CC=CC=C1)C1=CC=C(C(=O)N(C)CC2(O)CCCCCC2)C=C1,-4.236882,0.15482125,4.4935985
9519,CC1=CC(N(C)CC2=CN=C(C(C)(C)C)N=C2)=N[NH]1,-4.4046335,0.7409411,3.5659342
9520,CCC1=C(CN(CCO)CCN2CCOCC2)C=NN1CC,-5.0905795,-0.16452226,4.2363167
9521,N#CC1(C(=O)NC2=CC=CC3=C2CCCN3C(=O)C2(C#N)CC2)CC1,-4.778471,0.7589637,4.2677784
9522,CC(C)C(C(=O)N1CC(O)(CC#N)C1)S(=O)(=O)C1CCCCC1,-3.3739436,0.37670806,3.9396632
9523,O=C1CCC2CN(C[C@H](O)C3=CC=C(Cl)C(Cl)=C3)CCN12,-5.2100334,0.8306762,3.4320135
9524,CC(NC(=O)NC1=C(C(=O)N2CCCC2)N=N[NH]1)C1=CC=C(OC2=CC=CN=C2)C=C1,-5.0042076,-0.20154694,4.923869
9525,CC1=NC(NC2=CC=C(CSC3=CC=C(F)C=C3)C=C2)=C2C=NN(C)C2=N1,-4.910486,0.41585997,4.459491
9526,CNC(=O)CCCN(C)CC1=CN=CC2=CC=CC=C12,-4.2815504,-0.16231337,4.1943088
9527,COC(=O)C1=NC=CC(N2C[C@@H]3CN(C(=O)CC[C@H]4CC[C@@H](C(N)=O)O4)C[C@]3(C)C2)=N1,-4.372098,1.0923765,4.250151
9528,CC1=C(CN2CCN(C)C(=O)C2(C)C)C=NN1C(C)C,-3.8311632,1.9683359,3.0620682
9529,CSC1=NN=C(NC(=O)C2CC3CC2C2CC32)[NH]1,-4.2057867,-0.510802,3.5478313
9530,N#CC1=NC=CC(NCC2=CN(C3CCCN(C(=O)COCC4CC4)C3)N=N2)=N1,-5.2681055,0.3763853,4.9562445
9531,CC1(C)CCC2=CC(CN3CCCC4(CNC(=O)C4)C3)=CC=C2O1,-5.0394697,1.099602,4.528494
9532,COC1(CO)CCN(CC2CCCCC2O)CC1,-3.891418,0.46034467,4.1045885
9533,CC1=CC=C(COCC(=O)N[C@@H]2CN(C(=O)CCC3(C)CCC(=O)N3)C[C@H]2O)C=C1,-4.784509,0.61415654,4.5380335
9534,CC(C1=CC2=CC=CC=C2O1)N(C)C(=O)CNC(C1CC1)C1(CO)CCOCC1,-4.1350107,0.2670978,4.4911036
9535,CC(=O)C(C#N)(CCN1N=C(C(F)(F)F)C=CC1=O)C1=CC=CC=C1,-4.4630804,0.99673265,3.8146534
9536,CCC1=NC(CC(=O)NCCN(C)C(C)C(=O)NC(N)=O)=CS1,-4.5770664,-0.038472142,3.725382
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