DRD2/medium.csv

smiles,score
O=S(=O)(c1ccccc1Cl)N1CCC[C@H](N2CCC(O)(c3ccc(Cl)cc3)CC2)C1,0.737169770311008
CCC[C@@H]1COCCN1C(=O)CN1CCN(c2ncccn2)CC1,0.5586610786235521
CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1cc(-c2ccccc2)no1,0.6968640225280104
COCCN1CCC[C@@H]1Cc1c[nH]c2ccc(-n3cnc4cc(CN)ccc43)cc12,0.6895360336336018
C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1,0.5071947279960379
Oc1ccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc2c1,0.5628629482255975
CN(C)CCc1c[nH]c2ccc(CCCc3nc(Cc4ccccc4)no3)cc12,0.6419525526607571
O=C(CCCc1ccccc1)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1,0.6621966389433619
O=c1c(Nc2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1,0.5766259376125566
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1,0.6734347619973635
CN1CCN(Cc2cccc(-c3cc(NCCC4CCCN4C)c4ccccc4n3)c2)CC1,0.6709906129981882
CN1CCN(CCCN2C(=O)[C@H](c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1,0.7390942513644887
CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1ccco1,0.5230369655332139
Cc1cccc(C)c1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(I)cc3)[C@@H](C)C2)CC1,0.7170133317637041
CN1C2CCCC1[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2,0.6522537300857998
CC(C)c1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1,0.5721760035727903
COc1ccc2c(c1)OCC1CN(Cc3ccccc3)CC21,0.6640614665687448
C=CCN1C[C@H](C)N([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C,0.6069215237146827
O=C(CCCN1CCN(c2cccc(Cl)c2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1,0.5297576391345715
Clc1cccc(CC(c2ccccc2)N2CCNCC2)c1,0.7042279495310614
N#Cc1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)cc1,0.6472298472161151
O=C(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C(c1ccccc1)c1ccccc1,0.6624551284749135
CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,0.7109957711006258
Oc1ccc(C2=Cc3cc(O)ccc3C23Cc2ccc(OCCN4CCCCC4)cc2C3)cc1,0.6584488551266517
C=C(Cl)C(=O)N[C@@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5,0.6731331592124998
CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2CC(O)CN2CCC(n3c(O)nc4ccccc43)CC2)C1,0.5659942609866867
O=C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1,0.704368421897108
CCCCN1CCc2[nH]c[nH+]c2C12CCN(c1noc(-c3ccccc3)n1)CC2,0.6075595169463852
C[C@@H]1CN(CCCCNC(=O)c2cccc(Cl)c2Cl)C[C@H](C)O1,0.6014816190413336
CC(=O)NC1CCN(Cc2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C1,0.6031955329769135
COc1ccc(C2=NO[C@H](CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC,0.5521985307939525
OC1CCCCC1N1CC=C(c2ccc(Cl)cc2)CC1,0.7198822534277272
Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(F)cc2)c1,0.6130891160672199
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)c(Cl)c2)sc2cc(O)ccc12,0.5701537044529871
O=C(NCCCCN1CCN2c3ccccc3Cc3ccccc3C2C1)C1CCCCC1,0.5317720284575104
Oc1ccc2c(Cc3ccc(CN4CCCC4)c(O)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1,0.7211962646276465
COc1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1,0.5636361623117776
O=C1NCN(CCN2CCCCC2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2,0.6860344170270362
CNCc1cc(C(=O)N2CCN(C3CCCC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1,0.7198543578096969
O=C(CNC1(c2ccc(-c3cc(F)cc(F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1,0.5384929271474033
CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1,0.6930477364358456
Oc1nc2ccccc2n1CCCN1CCC(Cc2ccccc2)CC1,0.7205598041307857
CN1CCC(CC(=O)N2CCN(C3c4ccc(Cl)cc4SCc4cccnc43)CC2)CC1,0.5081083752562929
Nc1ccc(C(=O)N[C@H]2CN3CCC2CC3)c2c1CCO2,0.5211249244008962
NCCc1c[nH]c2ccc(C(N)=O)cc12,0.6858771439640027
Cc1nccn1-c1ccc2[nH]cc(CCN(C)C)c2c1,0.6377478188415592
NCc1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1,0.5811479915277538
COc1ccc(CCCCc2ccccc2)cc1CCN,0.5489249027419578
COc1ccc2nccc(C3CN(C4CCN(CCCc5ccccc5)CC4)C(=O)O3)c2c1,0.6875595585513263
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.6458156428412398
FC(F)(F)c1nc2c(N3CCN(CCCOc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1,0.7162478377201655
O=C(c1cccc2c1CCCC2)c1cn(CCN2CCOCC2)c2ccccc12,0.5191529853238865
N#CC1(CCCN2CCC(O)(c3ccc(Br)cc3)CC2)c2ccccc2Cc2ccccc21,0.7408730693259554
COc1ccccc1N1CCN([C@H]2CCCN(C(=O)NCc3ccccc3)C2)CC1,0.6474580860227857
CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1cc(O)ccc1O,0.6981121704708653
CN(c1nc2ccc(Cl)cc2s1)C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1,0.6144154302230844
COc1ccc(CCC2(O)CCN(C)CC2)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1,0.5448114745019018
CN(C)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1,0.7416098811703289
CN1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1,0.5518924971988621
CC(C)c1cn2ccccc2c1S(=O)(=O)c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1,0.5083140935625294
O=C(NC1CCN(Cc2ccc(C(=O)NCCN3CCCC3)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1,0.6400276656854966
Cc1ccc2c(c1)C1CNC(C2)c2ccccc21,0.7062788100878109
FC(F)Oc1ccc(Br)cc1CNC[C@@H]1COc2ccccc2O1,0.6220018608079917
CC(C)(C)CCN1CCC(c2ccn3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)nc3c2)CC1,0.5083180675230123
Cc1nn(C)c(C)c1CN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1,0.6379226081221452
Clc1ccc(C(OCCN2C3CCC2CC(Cc2ccccc2)C3)c2ccccc2)cc1,0.5522840186718141
CCCNC1CCc2cc(F)ccc2C1,0.634176984355941
O=C1c2ccccc2S(=O)(=O)N1C[C@H]1C[C@@H]1CN1CCN(c2ncccn2)CC1,0.5112053415264534
CN(C)CCNC(=O)c1ccc2c3c(c4cc(N)ccc4nc13)NN2CCN1CCCCC1,0.6707322120275945
Nn1c(SCCCN2CCN(c3ncccn3)CC2)nc2sccc2c1=O,0.5974813512243943
OC1CCc2ccc(/N=C/N3CCc4ccccc4C3)cc21,0.7112073009348754
CCCCN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1,0.5755660688661494
O=S(=O)(c1ccccc1)n1ccc2c(OCCN3CCCCCC3)cccc21,0.6706385766625282
Cc1ccccc1-c1cc(N(CCCN2CCCCCC2)Cc2ccc3c(c2)OCO3)on1,0.7259322902347284
COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1,0.5643501637144285
COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1,0.5631627308365179
Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)ccc2c1,0.561960104647405
O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCN2CCCCC2)c1,0.7035244659726779
CCCCCC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1,0.6827390459048182
COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc(C(F)(F)F)c1F)CC2,0.5735323398073328
COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1,0.6783221088490365
C[C@H]1[C@H]2Cc3ccc(C(N)=O)cc3[C@]1(C)CCN2CC1CC1,0.7357489257908816
O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccsc1,0.5618047107580474
OC(Cc1ccc2ccccc2c1)CN1CCC(c2ccccc2)CC1,0.70567033825771
C=CCN1C[C@@H]2[C@@H](Oc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1OC,0.6006335576079451
CCN1CCCC1CNc1cc(-c2ccc(F)cc2)nc2ccccc12,0.6231524100340792
O=C(OCOCCN1CCCC1)C1(c2ccc(Cl)c(Cl)c2)CCCCC1,0.5765030718943144
CC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5,0.5686408427068685
COc1ccc(CN[C@H]2C3CCN(CC3)[C@H]2c2cccc(Cl)c2)c(OC)c1,0.7278618154564335
Clc1ccc2c(Nc3ccc(Cl)c(CN4CCCCC4)c3)ccnc2c1,0.5691949784786158
CCCN[C@@H]1CCc2c(F)cccc2C1,0.6433703551443365
CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@H]2C,0.6191943406342038
O=C(NCCCCN1CCCCC1)C(c1ccccc1)c1ccccc1,0.5223166177956599
CCn1cc[nH+]c1CCc1ccc2c(c1)CCCN2,0.5196106786835201
O=C(CCN1CCC(N2CCCC2)CC1)N1CCc2c(nc(O)c3ccccc23)C1,0.5834954033665505
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(CC2CC2)CC1,0.728256035332389
CC(=O)Nc1ccc([C@H](C)NCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1,0.5962173945505442
CCN(CC)CCCN(C)Cc1c(-c2ccccc2)oc(-c2ccccc2)c1Cl,0.7168408911721404
CCCN(C)CC(=O)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1,0.7141097670335083
COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc2c1CCN(C)C2,0.6302745952392461
CN1CCC(=C2c3cc(SC(F)(F)F)ccc3C=Cn3cccc32)CC1,0.5066724263066906
CCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3,0.6309079967664921
c1ccc(CCN2CCC3(CCCc4ccccc43)CC2)cc1,0.7326028572611638
O=c1cc(C2CCCCC2)oc2ccc(OCCCCCCN3CCOCC3)cc12,0.6516102655313621
CN(C)c1nccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C,0.5794833331256158
CCN(C[C@@H](CCN1CCC2(CC1)CSc1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1,0.6723854046954487
c1ccc(COc2ccc3c(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)[nH]nc3c2)cc1,0.5247379208805091
CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3cccc4c(Cl)cccc34)cc12,0.628584657415115
Cc1nn2ccccc2c1C(=O)NC1CC2CCC(C1)N2C,0.5118112443860251
N#Cc1c(-c2cccc(C(=O)NCCN3CCCCC3)c2)cc(-c2ccccc2O)nc1N,0.6202275514849601
O[C@@H]1[C@H](O)CCC[C@H]1N1CCC(c2ccccc2)CC1,0.5755114014386844
CN(C)CCc1c[nH]c2ccc(Cc3nncn3C)cc12,0.6768781396334537
Fc1ccc2[nH]cc(CCCNCCOc3cc(Cl)cc4[nH]cnc34)c2c1,0.7045033530127993
O=C(CCC1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)CCN2,0.7244446764901242
CCc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(=S)[nH]c56)CC4)cccc3[nH]2)cc1,0.6097526105065016
OC(CCCN1CCN(c2ncc(Br)cn2)CC1)c1ccc(F)cc1,0.7189056177766596
COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1,0.6134606440626161
Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1,0.6611119251704641
O=S(=O)(Nc1ccc2c(c1)C(CCN1CCCCC1)=CC2)c1c(Cl)nc2sccn12,0.5999562590603185
Cc1cccc(-c2cc3c(s2)CN[C@H]2CCc4cc(O)c(O)cc4[C@H]32)c1,0.6178398295627496
CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C,0.5723664246669466
COc1ccc(N2CC=C(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCOCC1,0.5896199046779018
COc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1,0.6705626817715004
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1,0.510891150019608
O=S(=O)(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1cc(Cl)c(Cl)s1,0.5135433478575133
Oc1cccc2c1CCC(Cc1ccncc1)C2,0.5712570032781571
CN1CCC(c2ccc3c(-c4ccnc(N)n4)c(-c4ccc(F)cc4)[nH]c3c2)CC1,0.6395474572619662
CCCCN1CCC(CNC(=O)c2ccc(N)c3[nH]cnc23)CC1,0.7012330464761422
COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Oc1cccc(C(F)(F)F)c1F)CC2,0.6177680454550093
CSc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)OCO2,0.583853592651846
COc1cccc2c1CCC[C@H]2CNCCc1ccc2c(c1)OCO2,0.6995938196758846
C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1,0.6060003129423164
COc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12,0.6361855769229616
COc1cccc2c1-c1cccc3c1[C@@H](C2)NCC3,0.663919113379562
CC(C)c1noc([C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)n1,0.5451179542404572
CN(C)C1(CNCCc2ccc(Cl)cc2)COc2ccccc2OC1,0.6729147201853943
O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1,0.6970471055840411
O=C(NC1CCN(Cc2ccc(Br)cc2)CC1)c1cccc2ccccc12,0.5639555702253903
[O-][S+](Cc1cccc(Cl)c1Cl)c1nc2cc(F)c(N3CCNCC3)cc2[nH]1,0.5954504621645667
NCCc1ccc(O)c(O)c1,0.5680806734339598
CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1,0.552604819896386
CCCN1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1,0.5143730545780059
CS[C@H](C)CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C,0.6475994657773381
O=S(=O)(c1ccccc1)n1ccc2ccc(N3CCN4CCCCC4C3)cc21,0.6472576312229897
C=CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1,0.5172171169441927
c1ccc2c(c1)Cc1ccccc1C21CCCNC1,0.5733843209611865
Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)c2cc(Cl)ccc21,0.5067604581564912
COc1ccccc1C(CNC(=O)Cc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1,0.6989041947644289
COc1ccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)cc1,0.7093593138155796
CN1CCCC1CCNc1c2c(nc3ccccc13)CCCCC2,0.5888557614674379