deployment/deployment_1/test.csv

SMILES,y
COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)c3ccc(Cl)cc3)C1)CC2,1.002637577
OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1,-0.18056396
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1,-0.140891114
C#Cc1cccc(N(CCC(=O)NC(N)=O)Cc2cccs2)c1,0.27381245
CC(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)[nH]2)CC1,0.945804081
Cn1cc(NC(=O)c2cn(Cc3ccccc3)nn2)cn1,0.011924444
CC(C)c1ccc(CN2CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2)cc1,0.42371983
C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,1.364447066
CCCCn1nc(-c2ccc(C)o2)nc1CNC,0.122116453
CC(C)N1CCN(CCCSc2ccccn2)CC1,-0.130835495
CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12,1.615490771
CC(=O)N[C@H]1CCN(C(=O)N[C@H](C)C(c2ccccc2)c2ccccc2)C1,2.052162077
Nc1cnc(Cc2ccc(F)cc2)nc1,-0.173719514
Cc1cccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C,1.244672047
COC(=O)CCCNC(=O)CN1CCC(C(=O)c2ccc(C)cc2C)CC1,0.517360549
CC(C)(C)n1ncc(C(=O)N2CCCn3ncnc32)c1C(F)(F)F,-0.012677996
Cn1ccc(CSc2n[nH]c(-c3cc(F)cc(F)c3)n2)n1,-0.236640029
CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1,0.925585766
Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12,0.146032473
Cc1nn(CCNS(=O)(=O)N2CCOCC2)c(C)c1C,0.933586406
Brc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)o1,-0.01066854
CNC(=O)c1ccc(CN(C)c2c(F)cc(C#N)cc2F)cc1,-0.225310643
CC1(C)COCCN1Cc1cnn(-c2ccccc2)n1,-0.263313263
COc1ccccc1C(=O)NCc1nc(C)cc(N2CCCCC2)n1,-0.613819629
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)nc2O1,0.886929427
COc1ccc2nc(C)nc(N3CC(CO)C3)c2c1,1.061102033
O=C(Nc1cccc(N2CCNC2=O)c1)C1NCC12CCCC2,1.342234206
CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1,-0.043677557
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,1.799973248
O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCCNC1,-0.420662403
O=C(NCc1nc(-c2cnccn2)n[nH]1)C1Cc2ccccc2C1,0.942134786
Cc1ccc(OCc2noc(-c3ccsc3)n2)cn1,-0.280644963
Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1,1.55955602
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,1.709676559
Cc1cnc(NCC2(CO)CCCC2)nc1N(C)C,-0.022272593
O=C(Nc1cccc(-c2cnco2)c1)C1(c2cccc(F)c2)CCOCC1,0.37499627
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,2.039605073
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,-0.265722661
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)c2oc3ccc(Cl)cc3c2C)n1,2.06814925
CC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2F)CC1,0.167829909
CCN(Cc1nc(C)no1)C(=O)c1cc(C)c(C)n(C)c1=O,1.917146338
O=c1[nH]c2ccccc2n1C1CCN(Cc2nnsc2Cl)CC1,0.910401681
CC1(C)CCN(C(=O)NCCOc2cccnc2)C1,0.522899443
N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1,0.045284987
O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1,-0.016159967
CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1,0.40205758
O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1,0.323794024
CSc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)cc1,0.1238409
O=C(Nc1ccc(F)cc1F)N1CCn2c1nc1ccccc12,-0.329942806
CN(Cc1ccc(N)nc1)c1nc(C(F)(F)F)cs1,-0.223514412
CCn1ncc(-c2cc(C(F)F)nc(NCCCOC)n2)c1C,-0.279753048
O=C(NC1CCCCC1)C1CCN(c2ccncc2Cl)CC1,-0.076892331
Fc1ccccc1-c1noc(-c2ccc(NCCc3cnccn3)nc2)n1,-0.846715251
CN1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1,-0.439979347
c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,-0.299221636
Brc1cc2c(cc1Cn1cncn1)OCCCO2,-0.247517736
CCN(Cc1ccccc1)C(=O)c1cccnc1N,-0.187283487
CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,0.68632098
OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,-0.14983847
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)C2CCCC2)n1,1.658677005
CSC1(CNc2cc(C)nc(C)n2)CCOCC1,0.151229308
CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cc1,0.153497989
COc1cc2nc(CN3CCC(CO)CC3)[nH]c(=O)c2cc1OC,1.462311082
Cc1cc(C)c2ccc(C(=O)N3CCN(c4nc[nH]n4)CC3)cc2n1,1.850011587
CC(C)c1nnc(CN(C(C)C)C2CCOCC2)o1,-0.031695128
O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1,0.612920322
OC1CCN(c2nccc(-c3cccs3)n2)CC1,-0.307441179
Cc1nc2n(c1CN1CCN(c3ncccn3)CC1)CCCC2,0.872118832
Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,1.882226244
Cc1cnn(CCNC(=O)C2(Cn3cccn3)CC2)c1,0.785978429
CC(=O)c1ccc2c(c1)CCN(CC1CCC3(CC1)OCCO3)CC2,-0.254683871
Cc1nn(Cc2csc(-c3cccs3)n2)c(N)c1C#N,-0.161734487
N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,0.973050431
CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccncc3)C2)cc1,1.643354915
CCOc1ccc(CN[C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1OC,0.40718693
COc1ccc(OCc2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1,-0.271234312
O=c1ccc(C2CC2)nn1CC1CN(CC2(O)CCCC2)C1,1.098175718
O=C(Nc1ccc2sccc2c1)N1CCCN(C(=O)Oc2ccccc2)CC1,0.117703592
COc1ccccc1CNC(=O)c1cnc(C2CCN(C(=O)C(C)(C)C)CC2)nc1C,0.978487458
COc1cc(CCNC2CCC3(CC2)OCCO3)ccc1F,0.000954
O=C(Cc1n[nH]c2ccccc12)N1CCCO1,-0.018820423
NC(=O)c1cnc(N2CCc3[nH]nc(C(F)(F)F)c3C2)c(Cl)c1,0.865154021
CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccc(F)cc1,-0.178961448
CCNC(=O)C1CN(c2cccc(C#N)n2)C1,0.315174587
COc1cc(CNc2nnn[nH]2)cc(Br)c1OCc1ccc(Cl)cc1,0.605102208
COc1ccc(-c2cnn3c(N)c(-c4ccccc4)cnc23)cc1OC,-0.338148082
CCc1nnc(NC(=O)Cc2c(C)noc2C)s1,1.108457557
O=C(Cc1cn2ccccc2n1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.385236465
COc1ccc2nc(NCc3cnn(C)c3)ccc2c1,-0.273867824
Cc1ccc(C(=O)NC[C@H]2Cn3ccnc3CO2)cc1,0.899782878
Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,0.772271975
CCOc1ccc(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3nc(C)nc(C(N)=O)c32)cc1,-0.033308388
Fc1cccc(CN2CCN(c3ncccn3)CC2)c1,-0.278212067
COCCc1nsc(Oc2ccc(C)cc2Br)n1,-0.238278125
Cc1ccc(C)c(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1,0.45641503
Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,1.738231144
CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O,-0.139917484
Cc1cc(C(=O)NCCC2=CSC3=NCCCN23)c2cccc(C)c2n1,0.919638389
CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,1.569956172
Cc1ccccc1S(=O)(=O)Nc1c(C)ccnc1Cl,-0.09970889
O=C(CSCCc1ccccn1)Nc1ccccc1,-0.285691464
CCC1(O)CN(c2ncccc2C#N)C1,-0.281311251
CC1(C)CC(CC(=O)NCCn2ccnn2)CC(C)(C)N1,-0.730196804
CC(C)c1cc(N(C)Cc2nc(C3CC3)n[nH]2)n[nH]1,1.206389736
Cc1ccc(OCC2(O)CCN(CC3(O)CCN(c4ccccc4C)CC3)CC2)cc1,-0.183711194
CN(Cc1cnn(C)c1)C(=O)c1ccccc1-c1ccccc1C#N,1.285808592
COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,-0.18071819
C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cccc2ccccc12,0.228826354
CO[C@@H](C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)c1ccccc1,0.058834712
c1ccc(-c2ncc(CNc3ncccn3)s2)nc1,-0.193306769
CC(=O)Nc1cnn(CC2CCN(C)CC2)c1,0.551382817
O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1,-0.138184752
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,1.210399573
Cc1nc(Cl)cc(Nc2ccc3c(c2)N(C)C(=O)CO3)n1,-0.127475393
COc1cc(OC)c(OC)cc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1,1.447434186
CCCc1cc(N2CCc3c(nc(C(C)C)n3C)C2)n2ncnc2n1,1.182880272
Cc1nccc(-c2cccc(NCC(=O)N3CCCCCCC3)c2)n1,-0.126078894
O=C(CCOc1ccccc1)N1CCCC(c2n[nH]cc2-c2ccc(Cl)cc2)C1,0.629741073
C[C@@H](CO)Nc1nc(C(F)(F)F)nc2[nH]cnc12,0.827538202
CCc1cnc(NCc2ccc(CN3CCCC3)cc2)nc1,0.025132666
CN(C)C1(CNC(=O)N2CCCC(C)(C)CC2)CCOCC1,1.218027545
CC(C)C(=O)Nc1ccc2cnn(C(C)C)c2c1,0.152783332
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,0.739917382
Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,1.019511568
COCCCNc1ncc(-c2cc(C)no2)c(C(C)C)n1,-0.357944819
Cc1cc(C)c(CC(=O)N2CC(CO)C2)c(C)c1,0.236202515
CN(Cc1nnc(C2CC2)n1C)C(=O)C1C2CC3CC(C2)CC1C3,1.045831238
COc1ccc(-c2nc(CC(N)=O)sc2C)cc1.Cl,-0.608487427
CCOc1ccc(-c2csc(N)n2)cc1,-0.24258264
Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)CC(=O)N(C)C)cc1,0.207002444
O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1,0.715391418
CC(C)(O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21,-0.139945227
O=C(CCOc1ccccc1)N1CCCC1,-0.266902376
CN1CCNc2nc3ccccc3nc21,-0.173210403
COc1ccccc1-c1nnc([C@H]2CCN(Cc3ccccc3C)C2)o1,-0.121969137
Cc1noc(OCC(=O)N2CCCCCC2)n1,0.003248718
Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1,-0.116378676
Cc1cc(C)n2nc(C)c(C(=O)NCCc3nnc(C)s3)c2n1,0.812560948
COc1ccccc1C(=O)CSc1nncn1C1CC1,0.113543899
CCCNC(=O)C1(Cc2ccccn2)CCOCC1,1.036571016
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCO3)cc1,-0.068920114
Cc1ccc(-c2ccc(N(C)CCO)nn2)c(-n2cccn2)c1,1.466549753
C=C(C)COc1cccc(C(=O)NCc2nncn2C2CCCCC2)c1,1.227240813
COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1,0.42798745
CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)F)n3)c(OCC3COC3)cc2n1,1.068074652
CS(=O)(=O)N1CC(c2n[nH]c3ncccc23)C1,0.14833646
Clc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cn1,0.182622539
COc1cc([C@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12,1.997865412
Cc1cc(C(=O)NCC2CCC3(CC2)OCCO3)[nH]n1,0.605747527
O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCCC1,1.270983482
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,2.089905111
CCn1c(CN2CCCCCC2)nc2ccccc2c1=O,-0.250872304
CCc1nnc(Nc2cccc(C3CCCN(CC(=O)N4CCCC4)C3)n2)s1,1.544254113
Cc1ccc(NC(=O)OCC(F)(F)F)cn1,-0.233495204
COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1,2.154630822
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,1.414973348
CC(C)Oc1ccc(C2(C(=O)NC3CCS(=O)(=O)CC3)CCCC2)cc1,1.578110551
Cc1cc(NC(=O)C2CCOCC2)sn1,-0.041048018
N#Cc1ccc(OCCn2cccn2)cc1,-0.233815791
Cc1nn(CCNS(=O)(=O)N2CCCCC2)c(C)c1C,0.18623203
COCC1(CNC(=O)c2ccc(-n3cccn3)cc2)CCC1,-0.224883282
CC(=O)c1cc(Br)cc(F)c1OCc1ccccn1,-0.206170522
N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1,-0.277406726
COc1cccc(C)c1C(=O)N(C)Cc1ncc[nH]1,0.800707006
Cc1nc(C2CCNCC2)cc(N(C)C)n1,0.654377293
CCCC(=O)Nc1ccc(C(=O)N(C)C)cc1,0.148709537
Nc1nnc(-c2ccc3c(c2)OCCO3)o1,-0.182504795
Nc1nc(N)c2c(Cl)c(Br)ccc2n1,-0.241439706
COc1ccc(CCC(=O)N2CCCNCC2)cc1,0.440998893
CS(=O)(=O)CCNC(=O)N1CC2(CCCC2)c2ccccc21,0.564677972
O=C(c1ccc(-c2ccncc2)cc1)N1CCC(O)(CN2CCCC2)CC1,1.248721737
Cc1nn(C)c(C)c1-c1cc(C(C)(C)C)nc(N2CCN(C)CC2)n1,0.258069749
CCCCN1CCc2nc3cc(C4CC4)nn3c(O)c2C1,1.422969774
CC(C)(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1,-0.011133705
Cc1nc(C)c(CNc2cnn(-c3ccccc3)c2)s1,-0.283128079
C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,1.705596867
CCc1nc(C)c(Cn2ccnc2-c2cnc(N3CCCC3)nc2)s1,0.628548874
Cc1nsc(Nc2ccccc2)c1C#N,-0.434750438
CCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2C)[nH]n1,-0.166075641
COCc1noc(CNC(=O)N(C)[C@@H](C)c2ccccc2)n1,0.432686852
Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1,0.10211628
COc1ccc2ccccc2c1CNC(=O)c1cnc(C2CC2)nc1,-0.190430393
O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,0.91525315
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,1.121361739
O=C(NCC1(c2ccccc2)CC1)c1cccnc1,-0.120933154
CCN1CCCN(C(=O)Nc2ccc(COC3CCCC3)cc2)CC1,0.961726233
N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O,0.075958307
Cc1cccc(NC(=O)CSc2nncs2)c1,-0.292474426
COCCN(C)c1ccc(CN2CCc3nn(C)c(=O)cc3C2)cn1,0.480306751
C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,1.542976897
Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1,-0.322211235
CCc1cc(NCc2cccc(OCCOC)c2)ncn1,-0.082586085
CCc1cc(CNC(=O)Nc2ccc(N3CCSCC3)cc2)on1,1.282203798
Cc1ccc(-c2cc(NC(=O)CN3CCOCC3)on2)cc1,-0.250844026
Cc1cc2ccccc2n1CC(=O)N(C)Cc1cnn(C)c1,0.330814663
CCn1nc(Cc2ccc(OC)cc2)nc1Cc1sc(C)nc1C,0.324777979
CC(C)CCN1CCC(CNC(=O)C2CC=CC2)CC1,0.576795929
O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NCc1ncc[nH]1,1.966511068
Cc1cnc(-n2cnnc2)c(-c2cccc(Cl)c2Cl)c1,0.351583869
Cc1cnn(C2CN(CC3(O)CCCCC3)C2)c1,-0.311815484
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0.735505612
Cc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4cccnc4)o3)C2)cc1,0.457125308
CNC(=O)Cc1cccc(OCCN2CCCCC2)c1,1.070491415
C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,1.153875075
Cc1ccccc1NC(=O)Cn1nnc(C2CC2)n1,-0.047996222
CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,1.970451844
CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc4cc(C)ccc4o3)CC[C@@H]2O)CC1,1.589307341
O=C1CCC(=O)N1CCN1CCCCc2ccccc21,-0.18668623
Cc1ccc2c(C(=O)N(C)C)cc(-c3cnc(C(C)C)nc3)nc2c1C,0.289342383
COc1ccccc1-c1nn(-c2ccccc2)cc1CO,-0.3784994
O/N=C1/CCCc2c1cnc1ncnn21,0.22309884
CCCc1ccc(C(=O)CSc2nncs2)cc1,-0.326773578
Cc1ccc(C(=O)Nc2ncccc2C)s1,-0.177903833
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,0.374706153
O=C(Nc1ccc2c(c1)N(CC(F)F)C(=O)CS2)C1CC=CC1,-0.129820205
Cc1cc(C)nc(Nc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc2)n1,1.615671302
N#Cc1ccc(N2CCc3c(ncn3C3CC3)C2)nc1,-0.057022681
COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(Cl)cc1,-0.167037556
CCOCCNC(=O)c1cccc(-c2cc(F)ccc2OC)c1,-0.279460693
CCCS(=O)(=O)NC1CCN(Cc2ccc(C)c(OC)c2)CC1,0.1561912
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,1.453615476
Cn1cc(C(C)(C)NC(=O)C#Cc2ccc3c(c2)OCO3)cn1,0.589952849
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,0.595868979
O=c1c2oc3ccccc3c2ncn1Cc1ccc(Cl)cc1,-0.241688712
Cc1nc(-c2cc(C)on2)n(CCc2ccccc2)n1,-0.221745159
Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1,1.750929868
Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1,0.357543322
c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1,-0.170520498
CCCn1ncc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc21,0.825726869
CC(C(=O)N1CCc2sccc2C1)N1CCCN(c2ccccc2C#N)CC1,-0.059772517
Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,0.036543864
COc1ccc(CN2CC(c3ccncc3)C2)cc1Cn1cccn1,0.803270415
Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,1.715892652
Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12,0.171374246
Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)o1,-0.187045234
Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)c1-n1cnnn1,1.382880797
COc1ccc(Br)c(-c2nnc(N)o2)c1,-0.150551104
COC(C)(C)C(=O)Nc1ccnc(C(C)(C)C)n1,-0.222284545
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,1.131370042
COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1,1.541831716
Cc1noc(C)c1CS(=O)(=O)C1CCCc2ccccc21,-0.020845638
Cc1ccccc1COC1CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1,0.854274428
CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1,0.763928856
Cn1c(CNC(=O)Cc2cccc3ccccc23)nc2ccccc21,0.366691248
CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1,0.093630466
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,0.741991773
CCN(CC)C(=O)CSCc1cncc(F)c1,-0.148063596
Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,-0.0486772
O=C(Cc1ccc2ccccc2c1)NCCc1nc2ccccc2[nH]1,1.188176001
O=C(c1ccc(NS(=O)(=O)c2cccc3cnccc23)cc1)N1CCCC1,1.898116504
FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1,-0.499591167
O=C(c1cccc(CNc2ccc3nccnc3n2)c1)N1CCCCC1,1.573193915
COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1,0.413039743
Cn1ccc2c(C(=O)Nc3ncn(Cc4cccnc4)n3)cccc21,1.739361105
O=C(NCCc1ccc2c(c1)OCO2)C1CCCC1,-0.161435056
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1,-0.136507081
CCOC(=O)N1CCN(C(=O)Nc2cccc3c2CCCC3)CC1,0.225785048
NC1CC(NC(=O)c2ccc(-c3cn[nH]c3)cn2)C12CCC2,0.952109047
CCOc1ccnc(NCCCc2nc3cc(F)ccc3[nH]2)n1,0.498019135
Cc1cccc(NC(=O)c2cccc3ncccc23)c1,-0.326775766
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,-0.352168503
CC(C)c1cccc(CN2C(=O)N(C)C3(CCCCC3)C2=O)n1,0.053279363
Cc1ccc(C)c(S(=O)(=O)N2CCCN(C3CCC3)CC2)c1,-0.218198202
Cc1noc(C)c1CS(=O)(=O)Cc1cccc2c1OCCO2,0.39060979
COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,2.175835946
O=C(Nc1nnc2n1CCCC2)c1cscn1,0.617025715
CN(C)c1ccc(-c2ccc(COCc3cccs3)cc2)nn1,-0.315710209
Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC(Cc2ncncc2C(N)=O)CC1,1.268655586
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1,-0.017278025
Clc1ccccc1CNCc1ccc2c(c1)OCCO2,-0.35373457
CC1CCN(CCNC(=O)c2ccncc2)CC1,0.361139584
CN(C)C(=O)c1ccnc(NCc2cccc(C#N)c2)c1,0.757610352
CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1,0.717768559
Clc1ccc(-c2ccc(CNCC3CCCO3)o2)c(Cl)c1,-0.204548622
CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,1.482205221
O=C(NCCc1cn2c(n1)CCCC2)c1ccccn1,1.085319411
O=C1CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCN1,0.923784715
c1cncc(-c2nnc3n2[C@H]2CN(Cc4cccs4)C[C@H]2CC3)c1,0.429683007
CCCCCCNc1ncnc2[nH]ccc12,-0.302947354
CCOCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1,-0.114810987
c1ccc(-c2nsc(N3CCCN(c4nccs4)CC3)n2)cc1,-0.182993571
COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC,-0.64410218
Cc1ccc(C(=O)NC2CCN(CC#N)CC2)cc1Br,-0.045748652
CCCn1ncc(CN2CCC(c3cc4cccnc4[nH]3)CC2)c1C,0.947269053
COc1cc(OC)cc(-c2c(C)ncnc2OC)c1,-0.12524595
Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)C1CCCCC1,0.549663428
COc1cccc(CN(C)c2cc(N3CCCC3)ncn2)n1,-0.165816
c1ccc(-c2n[nH]c(C3CCN(c4cnc5ccccc5n4)CC3)n2)cc1,0.077885977
CCc1ccc(-c2nccn2CC(=O)Nc2ccc(C)cc2F)nc1,-0.139668825
O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,0.203055454
O=C1CN(C(=O)c2ccc(F)cc2)CCN1,0.355665263
NC(=O)c1cnc(NC2CC2)nc1CCNC(=O)C1(c2cccc(F)c2)CCOCC1,1.51373341
O=c1n(CCn2ccnc2)nnn1-c1cccs1,-0.132206824
Cc1nn(C)c2nc(N3CCN(C)C[C@@H]3c3ccccc3)sc12,-0.072219063
CC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,1.074655463
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C,0.175740046
O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1,-0.140815448
Cc1ccc(CCC(=O)Nc2nccc3sccc23)o1,-0.332347971
COCC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(=O)NC(C)C)CC1,1.519214154
CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,0.891865247
Cc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1,-0.243244904
Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F,0.038995578
O=c1oc2cccnc2n1Cc1ccccn1,0.395659597
O=C(NCCc1cnn[nH]1)C1Cc2ccccc2C1,0.392596822
CNC(=O)c1ccc(N(C)C2CCC2)nn1,-0.232246634
CN(Cc1ccc(C(=O)O)cc1)C(=O)c1ccnn1C,-0.178606365
Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,1.800036621
CON(C)C(=O)CCc1c(C)nn(C)c1C,0.123270222
CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1,0.123834907
Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)O)c12,0.402088014
Fc1ccc(F)c2c(NCc3ccc(N4CCOCC4)nc3)ccnc12,0.111837627
COc1ccccc1/C=C/CN1C[C@H]2CCCN2C[C@@H]1C,-0.129961745
N#C/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2cc(Cl)ccc2c(=O)[nH]1,0.068462042
NC(=O)C1CCN(C(=O)CCc2ccc(Cl)cc2)CC1,0.795365902
CCn1ncnc1-c1[nH]cnc1-c1ccccc1,0.339381008
CC(=O)N1CC[C@H]2O[C@H]3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)cc4OC(C)(C)[C@@H]3C[C@H]2C1,-0.170773856
O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1Cc1ccccc1,-0.061383294
COc1ccccc1CC(=O)Nc1ncc(C)s1,-0.171062333
COc1ccc(C(=O)c2ccc(Cl)cc2)c(OC)c1,-0.28214926
O=C(CCc1cccs1)Nc1ccc(N2CCOCC2)cn1,-0.208932317
CCCc1ncncc1C(=O)NCc1noc(C2CC2)n1,0.23826991
O=c1c(=O)n(-c2ccc(F)c(F)c2)ccn1Cc1ccccc1Cl,-0.157517765
COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1,-0.364638431
CN1C(=O)N(CC(=O)NCc2ccc(Cl)cc2)C(=O)C12CCCCC2,0.742348022
Cc1cc(C)n2ncc(C(=O)Nc3cccc(C(=O)O)c3)c2n1,-0.149624912
Clc1cccc(CNc2nc(C3CC3)no2)c1,-0.322188489
COc1cccc(OCCCn2cncc2-c2cc3c(cc2OC)OCCCO3)c1,0.722245294
COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,-0.179893138
CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,-0.104246303
O=C(NCCCNC(=O)c1cc2ccccc2[nH]1)c1ccc2c(c1)OCCO2,0.828402714
O=C(CSC1CCCC1)N1CCC(n2ccnn2)CC1,0.112942152
O=C(c1cn(Cc2cncn2Cc2ccc(Br)cc2)cc1-c1cccc2ccccc12)N1CCOCC1,1.357427307
Cc1nc(N(C)C)nc(C)c1NC(=O)C1CCCCC1,-0.183312397
CCOC(=O)c1cccnc1-c1cccc2ccnn12,-0.163322864
Cc1csc(CN(C)c2ccnc(N(C)C)n2)n1,-0.238222585
CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,-0.38705313
O=C(c1ccc(O)nc1)N1CCN(c2ncccn2)CC1,0.845079437
CC(C)n1ccc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)n1,0.383073854
Cc1ccc2nc3c(c(C(=O)NCc4cnn(C)c4)c2c1)CCCC3,1.249681772
CCC(Nc1cnn(C)c1)c1ccc2c(c1)OCCO2,-0.078402034
CSCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,-0.157921774
CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1,0.184537071
Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,1.439027359
O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,0.468083204
Clc1ccc2c(Oc3cccnc3)ncnc2c1,-0.184449341
O=C(CN1CCSC1=O)Nc1ccccc1F,-0.131142413
COCc1nn(CCCN2CCCCC2)c(=O)o1,-0.178989188
CNc1ncnc2c1ncn2[C@H]1CC[C@H](NC(=O)CCCNC(=O)OC(C)(C)C)[C@H](O)[C@H]1O,0.505293073
COc1cc2cc(N)c(C3CCN(C(=O)C(C)(C)C)CC3)nc2cc1OC,0.76342456
Cc1ncc(-c2ccccn2)c(CCNC(=O)C2CCCC2)n1,0.888055024
COc1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2ccccc12,0.101841486
CC(C)[C@H](Nc1ncc(Cl)cn1)C(=O)N1CCCC1,0.032113569
CC(=O)NC1(C(=O)N2CCCN(C3CC3)CC2)CCC(C)CC1,1.576442789
CN(CCN1CCCCC1)c1cncc(C(N)=O)n1,0.644203043
Cc1cc(C(=O)NC2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)on1,-0.123439753
Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,0.568639918
Cc1ccsc1-c1nsc(NC(=O)CN(C)C)n1,-0.058673935
Cc1ccc(NS(C)(=O)=O)c(C(=O)N(C)c2ccc3ccccc3c2)c1,0.254894493
CC(C)(C)NC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O,0.609120937
Cc1nc(O)c2c(n1)CN(Cc1ccccc1)CC2,0.990555013
O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1,-0.335785963
Cc1ccccc1C(=O)N1CCC(O)(Cn2ccnc2C)CC1,0.69261281
CSc1nccc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)n1,-0.237265397
Cc1ccc(Nc2ccnc(Nc3ccc(C)cc3)n2)cc1,-0.699657393
CON(C)C(=O)Cc1c(C)[nH]c2ccccc12,-0.20271854
Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1,-0.09327523
Cc1ccc(CNC(=O)c2cccs2)cn1,-0.074496571
CCOC(=O)c1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1,-0.341226036
CCn1nccc1-c1cc(C)nc(N2CCCC2)n1,-0.193182682
COc1cccc(-n2c(S)nnc2COc2cccc3ccccc23)c1,0.029897367
COCCN1CCOc2nc3c(C)cccc3cc2C1,-0.248957344
O=C(c1cc(F)ccc1F)N1CCN(C(=O)C2CC2)CC1,0.082084111
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,1.342645173
Cc1nc(NC(c2nccn2C)C2CC2)c2sccc2n1,1.142006289
CC(C)c1nnc(CN2CCN(c3nccs3)CC2)o1,-0.01269957
Cc1ccc(Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1,-0.173561175
CCCc1cc(CNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)on1,1.215782009
CCN(C(=O)c1cc(NC(C)=O)ccc1F)C1CCCC1,1.151528389
Cc1cc(C)cc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1,0.323142387
Cn1c(=O)c(C(=O)CSc2nc3ccccc3n2C)c(N)n(Cc2ccccc2)c1=O,1.114002873
Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,0.063879255
Cc1ccc(CCNc2ccc(C#N)nc2)cn1,-0.258204709
O=C(CC/C=C/c1ccccc1)Nc1ccccc1N1CCOC1=O,0.389792404
N#Cc1ccc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)c(F)c1,0.80685803
CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1,-0.142465812
COc1ccccc1-c1cc(C(C)(C)C)nc(-c2ncccn2)n1,0.296836399
Cc1n[nH]c(-c2c(C)c3cc(F)ccc3n2C)n1,-0.293555531
O=C(Cc1cccc(I)c1)N1CC(CO)C1,0.201685782
O=C(NCC1CCC2(CC1)OCCO2)c1[nH]nc2c1CCCC2,0.772074202
O=C(O)CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,-0.461796044
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,1.961285944
CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1,1.812496417
CN(C)c1ccc(-c2ccc(C(=O)NCCN3CCCC3=O)cc2)nn1,1.741872227
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,1.126957557
Cc1cc(CN2CC(O)(CC#N)C2)ccc1F,-0.220272292
COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1,1.441330176
N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1,-0.087873397
CC(C)(C)N1CCCN(C(=O)CNc2ccc(C#N)cc2)CC1,-0.052247013
CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)COc2ccccc2)CC1,1.490875382
CC(C)c1nnc(NCc2ccn(C)c2)o1,-0.114863151
Cc1nccc(NC(=O)CCc2ccncc2)c1Cl,-0.083202685
CO[C@H]1CC[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)CC1,0.936409998
Cc1nc(CN2CCC(CNC(=O)COc3ccccc3Cl)CC2)c[nH]1,0.725943385
C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21,1.338596624
COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1,0.378228288
CN(CCNC(=O)NC1CCOCC1)C1CCCC1,1.259458419
N#CC1(NC(=O)CN2CCOCC2)CCCCCC1,0.330369893
Fc1ccc(Nc2nc(N3CCCCC3)c3nccnc3n2)cc1,-0.516295395
Cc1cc(N2CCN(CC3CCN(C(=O)CC(C)C)CC3)CC2)n[nH]1,0.976895355
c1nc(NC2CCN(C3CC3)CC2)c2sccc2n1,0.094514341
Cc1ccc(-c2noc(CCC(=O)N3CCCC3(C)C)n2)cc1F,-0.271657308
CC(C)Oc1ccc(C#N)cc1NC1CCN(C)CC1,0.400219268
Nc1ncnc2ccc(-c3ccnc(F)c3)nc12,-0.139105165
CC(C)c1nc2c(n1C)CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2,0.903656713
O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1,1.280369079
Cc1cc(C)c(NC(=O)CN(C)c2ccc(C#N)nc2)c(C)c1,0.825482136
CC(C)(C)C(=O)Nc1nnc(Cc2ccccc2)s1,0.076743253
CN(Cc1nncn1C)C1CCN(c2ccccc2F)CC1,0.314435217
O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCc2ccccc21,1.707570176
CCOC(=O)CNC(=O)c1ccc(O)cc1O,-0.152155262
Cc1nc(CC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc(NC2CCCC2)n1,1.055508581
Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCO,1.293835589
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,1.33702227
O=C(O)c1csc(Cc2ccc(Cl)cc2)n1,-0.398284754
COc1cc(OC)cc(C(=O)NCc2noc(-c3ccccc3)n2)c1,-0.475032434
CC(C)Oc1ccc(CCNC(=O)N2CCC[C@H]2C(=O)N2CCCCC2)cc1,1.7063558
COc1cccc(-c2nnn(Cc3cc(F)cc4cccnc34)n2)c1,-0.313073267
O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCCc2ccccc21,0.861703588
CCc1c(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)[nH]c2ccc(C)cc12,0.618089766
O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1,1.688285214
COC1(c2nc(Cc3ccccc3)no2)CCN(Cc2cnc(C)o2)CC1,0.047534209
O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1,-0.103347886
O=C(c1cccs1)N1C[C@@H]2CCCN(C(=O)c3cccs3)[C@@H]2C1,0.375416518
CCc1nnc(NC(=O)c2ccc3cc(OC)ccc3n2)s1,-0.605521883
CCONC(=O)c1sc(C)nc1C,-0.10351373
O=C(NCCc1nnc2n1CCC2)c1ccc2c(c1)CCC2,1.917632657
O=C(NNc1ccccc1)c1ccncc1,-0.132002706
O=C(CC(=O)N1CCCC1)N1CCCC1,0.45038831
CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,0.783858309
O=C(CN1CCCC(c2cncc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,0.238672784
O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)N1CCOCC1,1.108277615
COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,1.780905646
Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)oc2c(F)cccc12,-0.059485032
Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1ccccc1,-0.613195608
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCOCC3)C2)cc1,1.319753652
O=C(NC1CCCCC1)C1=CCN(C(=O)C2CC2)C1,0.380397388
N#CC1(CN2CCc3cc(-c4ccccc4)oc3C2)CC1,-0.564486937
CCCn1cc(CN2CCC(c3nc(N(C)C)no3)CC2)cn1,0.054978613
CC(=O)NCC1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,1.774739359
Cc1cc(C)c2c(N(C)CCC(C)C)ncnc2n1,-0.064460675
COCCc1nc(-c2ccccc2-c2ccccc2)n(CCO)n1,1.200198028
CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1,1.132459745
COc1cc(CN2CCCNCC2)cc2c1OCO2,0.92344865
Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,1.702451405
CC(C)N(C)S(=O)(=O)NCCCc1nc2cc(Cl)ccc2[nH]1,1.221819581
Cc1cc(-c2nc(N(C)C)no2)cc(O)n1,-0.138873218
Cc1ccc(-c2cnc(N)cn2)c2cccnc12,-0.173481744
Oc1ccc2nc(/C=C/c3csnn3)ccc2c1Cl,-1.162425008
Cc1cc2nc(CCC(=O)N3CCc4n[nH]cc4C3)[nH]c2cc1C,1.380309463
O=C(NCc1nnc2c(O)nccn12)C1CCCC1,0.086891285
COc1ccc(-c2nnc3ccc(C(F)(F)F)cn23)cc1OC(C)C,0.043807281
Cc1nn(CCC#N)c(C)c1Oc1ccccc1O,0.196711092
Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,1.995635195
Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1,-0.406804836
CCc1nccn1Cc1nc(N)nc(N(C)C)n1,1.266501095
CSc1ncccc1C(=O)Nc1ccc(N2CCCCC2=O)cc1,0.910677719
COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)cc1,-0.705421816
CCCN(C(=O)c1c(CC)noc1C)C1Cc2ccccc2C1,-0.023551889
C[C@@H](c1ccccc1)N(C)C(=O)NCCN(C)CCO,1.263939325
CCc1nc(CC)n(Cc2nc(C)cs2)n1,-0.098623098
COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NCc1ccc(OC)cc1,0.099820888
C#CCNC(=O)Cc1coc(-c2ccccc2)n1,-0.143320722
CCc1cc(CN(C)c2nccc(-c3ccc(C)nc3C)n2)on1,-0.172064451
CC(C)NC(=O)C1(Cc2ccccc2-c2ccncc2)CCOCC1,1.7136289
COc1c(N)ncnc1N1CCCC(C)(C)CC1,-0.039929044
COCc1cc(-c2nc(CCc3ccccc3)n[nH]2)ccc1OC,0.360701305
COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N,1.662291199
O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1,1.785868169
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,1.597450047
Cc1cnc(C(C)(C)NCC(=O)N(C)C)s1,0.270337686
CN(C)c1cnn(CCC(C#N)(c2ccccc2)c2ccccc2)c(=O)c1,0.438178551
O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12,-0.010526546
CNCc1cc(N(C)C)nc(C2CCCN2C(=O)CCc2c[nH]c3ccccc23)n1,1.544932541
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccs4)C2)C3)c1,0.847410957
c1ccc(NCc2ccc3c(c2)OCCCO3)nc1,-0.154453852
O=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1,0.205486056
Cc1noc(NCc2c(C)nn(C)c2C)n1,0.126511871
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@H]1O,1.230623249
CC(C)(C)C(=O)N1CCC(CN(CC(N)=O)C2CCCC2)CC1,1.424211737
Cc1ccc2nc3c(c(C(=O)NCc4nnc5n4CCC5)c2c1)CCCC3,1.516845009
CC(C)(C)OC(=O)NCc1ccc(C(=N)NC(=O)OCc2ccccc2)cc1,0.347639628
COc1ccnc(N2CC(O)(C3CC3)C2)n1,-0.147984202
Cn1ncc2c(Oc3cccc(C(C)(C)C)c3)ncnc21,-0.319064179
Cn1ncnc1NCc1cc(F)cc(F)c1,-0.120795544
CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1,0.418813542
NC(=O)COc1ccccc1-c1ccccc1,-0.207161916
O=C(c1ccc(Cl)cc1)N1CCC(c2nnc3n2CCCC3)CC1,2.108108208
CN(C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C1(C#N)CCC1,-0.307825683
N#CCSCC(=O)NC1CCCCCC1,-0.129080752
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1,0.982549868
CCNc1ccnc(-c2cccc(C(=O)NCCCc3cnn(C)c3)c2)n1,1.593589228
CC(C)c1nc(NCc2cccnc2)n(C)n1,0.570299016
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,1.322459871
CN(CCSc1ccc2nnnn2n1)Cc1ccccc1,-0.365291517
CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1,0.927058437
c1cnc(-n2cccn2)c(CNC2CCCC2)c1,-0.021928011
O=S(=O)(NC[C@H]1CCCN1)c1ccc(OC(F)F)cc1,0.46040426
CCn1ccc2cc(C(=O)N3CCN(c4ccc(C)cc4)C(=O)C3)ccc21,0.393428153
CCc1nnc(Nc2cc(C)nc(C3CN(C(=O)C(C)C)CCO3)c2)s1,1.606833572
O=C(Nc1nccs1)C1CCN(C(=O)CN2CCc3ccccc32)CC1,1.386666899
O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,-0.095768156
CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2)CC1,-0.060058571
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2,1.653277829
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O,1.788852693
Cc1nc(N2CCc3c(ncn3C)C2)c2c(C)c(C)sc2n1,0.28731198
CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1,1.62941048
O=C(O)Cc1ccc(Oc2ccncc2)cc1,0.078606932
Cc1cccc(NCCc2cn3c(n2)CCCC3)n1,0.554102669
Cc1ccc(-c2noc3nc(C)cc(C(=O)O)c23)cc1,0.466601482
O=C(C(c1ccccc1)c1ccccc1)N1CCOCC(Cc2ccc3cnccc3c2)C1,0.293943516
N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c2c1,1.390770804
CCCCOc1ccc(C(=O)NCc2cc(C)on2)cc1,-0.24921245
COC(=O)N1CCCN(C(=O)C(=O)Nc2cccc(C(C)C)c2)CC1,0.028796796
CCc1cc(-c2ccc(OC)c3ncccc23)nc(N2CCOCC2)n1,-0.071566219
Cc1cc(F)ccc1-c1nc(CCn2c(C)nc3ccccc32)no1,-0.157314966
Nc1nc2ccccc2nc1N1CCCC1,-0.273006016
CCc1ncnc(N(C)Cc2ccc(N)nc2)c1F,-0.197245538
CC(=O)N1CCN(Cc2nc(O)cc(C(F)(F)F)n2)C(C)(C)C1,1.424663435
Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1,-0.299635646