DRD2/negative.csv

smiles,score
O=C(CCCC1CCCCC1)NCCc1c[nH]cn1,0.0036027021257451
Fc1ccc2c(c1)-c1nc(-c3ccccn3)[nH]c1CCC2,0.0076931016264704
Cc1c(NC(=O)Cc2ccc(Cl)cc2)ccc2nc(N)nc(N)c12,0.000922936930931
COc1ccc(C2(O)OC(=O)C(c3cc(OC)cc(OC)c3)=C2Cc2ccccc2)cc1,0.0025024436109301
CC1CCC(OC(=O)C2=NC3=C(C(=O)C[C@@H](c4ccccc4)C3)[C@H]2C)CC1,0.0043145202018834
O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccc3ccccc3n2)n2nnc3ccccc32)cc1,0.0259911496788892
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(/C(=C/Cn2oc(=O)n(CC(=O)O)c2=O)c2ccccc2)c1,0.0109017011021375
CC[C@@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,0.009160154877548
Nc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(N)cc3)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)C(=O)N2Cc2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1,0.0288134960098913
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)Nc3ccc(C(=O)O)cc3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.028538051185364
O=C1c2cccc3c2c(cc2occc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2occc23)C1=O,0.0287753952519401
CSc1ccccc1NC(=O)N[C@@H](CO)c1ccc(Cl)cc1,0.00015886508621
Cc1ccc(Sc2cncc3sc(CO)cc23)cc1,0.0023032631039866
COc1ccccc1NC(=O)NNc1nc2ccccc2c(=O)n1-c1cccc(OC(C)C)c1,0.0011341332834509
COc1ccc(/C=C/C(=O)c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1,0.0019535936059803
CC[NH2+]C[C@H](Cc1cscn1)c1cccc(F)c1,0.0077593214244107
C[C@@]1(N2C(=O)c3ccc(N)cc3C2=O)CCC(=O)NC1=O,0.0002979470193294
CC(C)(C)NCC(O)COC(=O)c1ccccc1O,0.0007569031770961
CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)nc(-c3ccccc3C(F)(F)F)c12,0.0067306748599743
C/C=C(\NC(=O)C1C(C)C1(C)C)C(=O)O,0.0008003250908671
CCOC(=O)c1coc(-c2cn(C)c3c2C(=O)C(OC)=CC3=O)n1,0.0003912074134208
c1ccc2c3c([nH]c2c1)CN(Cc1ccncc1)CC3,0.2223348662543949
Clc1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1,0.0166190222603725
CCOc1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1,0.0002395259247416
COc1ccc(OC)c(/C=C/C(=O)OCC(C)C)c1,0.0003342971251927
COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1,4.144214241407729e-05
CC(C=O)Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C,0.0006330891201853
C[C@H](c1ccccc1)n1cnc2c(N(C)C)ncnc21,0.0004384163074719
Cc1cccc(COc2ccc(Br)cc2/C=C2\SC(=S)NC2=O)c1,0.0004057047355754
COc1cccc(COc2ccc(OC)cc2CCl)c1,0.0076421634297051
COc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,0.0001062877260218
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5CC(=O)O)c(CCC(=O)O)c4C)c(CCC(=O)O)c3CC(=O)O,0.0288089363337611
CN(C)CCCC(=O)Nc1ccc2c(c1)cc1c(=O)n3c(cc4cc(NC(=O)CCCN(C)C)ccc43)c(=O)n12,0.0273802380665488
CCOCCn1c(COc2cccc(/C=C/C(=O)c3cc(-c4nn[nH]n4)ccc3O)c2)nc2ccccc21,0.0065854561786568
CC(C)NCC(O)COC(=O)c1ccc(F)cc1,0.000280900808114
COc1cc(Br)c(Nc2nc(C)nc(-c3ccccc3C(F)(F)F)c2[N+](=O)[O-])c(OC)c1,0.0024101770426592
CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1,0.0064407738599908
Cc1ccc(Sc2ccc(NC3=NCCN3)cc2)cc1,0.0017487886393247
O=C(O)COc1cccc2c1CCC(C/C=C\CC(c1ccccc1)c1ccccc1)C2,0.0616329072959886
CS(=O)(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1,0.0027091580540175
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1cccc(I)c1,0.0019579391475479
COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccccc1,0.0037385523158404
CC1CCN(CC[C@@H](C)N(C)S(=O)(=O)c2cccc3ccccc23)CC1,0.0204366991499277
C=C=CCN(C)CCCOc1ccc(Cl)cc1Cl,0.0176261042165688
Cc1c(C)n(-c2ccccc2)c2nc(C(=O)Nc3ccc(F)cc3)nc(N3CCCCC3)c12,0.0035986198161028
CN1C(=O)c2ccc(Cl)cc2C2(CC(=O)NC2=O)C1=O,6.305568545645017e-05
O=C(O)COc1cccc2c1CCC(CC(=O)NN(c1ccccc1)c1ccccc1)C2,0.0241720750813705
CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCOCC3)c1Cl)C2=O,0.0409882373254272
O=C(Nc1ccc(C[C@H](/N=c2/c(N3CCOCC3)c(O)c2=O)C(=O)O)cc1)c1c(Cl)cncc1Cl,0.0054537640780288
CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCC(C)C)C(=O)O)cc2)c1,0.0013164957094219
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(-c4ccc(N)cc4)nn3)[C@H]2S1(=O)=O,0.0005428609451974
Oc1cc2c(cc1SCc1ccccc1)OCC2,0.0140314369377065
CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1,0.0054588497450522
CC(C)Oc1c(C(=O)O)sc2ccc(OCc3ccccc3)cc12,0.000467149008124
CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)C(=O)O)C(=O)O,0.0014442123320345
CCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C,0.0005262350143441
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)cc1C,0.0005547070072656
CN(C)CCNC(=O)c1ccc(-c2ccccc2)c2cccnc12,0.0263354773192724
Cc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1,0.2438424296440312
O=C(NCCCCCn1ccnc1)c1ccc(Cl)s1,0.0030889201463838
C/C(=C/N(O)Cc1ccccc1)C(=O)c1ccc(F)cc1,6.146257992697375e-05
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,0.0014114087108215
NC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1,0.0947721116665327
CC(C)(C)C(=O)Oc1ccccc1C(=O)c1ccccc1,0.0002212011522157
CN(C)S(=O)(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F,0.0004582193505064
Nc1cc(C2=NOC(Cn3cccn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl,0.0022915048632143
COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)on2)C3=O)c1,0.000462735276164
O=C(CCCCCCC(=O)Nc1ccccc1)NO,9.61944058669156e-05
CCCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O,0.0821931783288119
CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCc1ccccc1-2,0.0086220426137299
COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O)cc2)cc1,0.0290610397865304
Cc1nc(-n2cccc2)sc1C(=O)Nc1cccc(-c2cn3ccsc3n2)c1,0.0027275775383705
O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1Br,0.0005524744442268
Nc1nnc(S(N)(=O)=O)s1,0.0017163426512138
COc1ccc(CC2=C(c3ccccc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1,0.0018637897834414
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,0.0288218311682551
O=C(Cc1cccc(F)c1F)Nc1cccc(Br)n1,0.0019763018058143
CC(C)(C)c1cc(-c2nnc(N)s2)cc(C(C)(C)C)c1O,0.0106890024201691
O=C1CCCN1CC#CCN1CCCC1,0.0322325265883175
CCOc1cc(OC)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O,0.0009177024926971
COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(OC)c1,0.0005322180604574
CC[C@@H](C)NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O,0.0088196985375288
O=C(O)CC/C=C(\NC(=O)C1CC1)C(=O)O,0.0025962388041213
CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1,0.0064407738599908
CC(C)[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1,0.0114030967881669
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccc(N)cc4)cn(C4CC4)c3c2F)cc(C)n1,0.0260186609865218
C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccn1,0.0052849704659617
CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1,0.0008603365905109
Nc1n[nH]c(NS(=O)(=O)c2ccccc2)n1,0.0008308275576557
CCS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1,0.1459761618030362
COC(=O)Nc1ccc(C2CC3CCC2N3)cn1,0.007930844226876
O=C(O)C(CC#CCN1CCCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1,0.131804582319374
CSCC[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,0.0058825937235836
CCOc1cc(OCC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O,0.0018886262138674
O=C(NCCOc1ccc2c(c1)OCO2)c1cc(C2CC2)on1,0.0031038771557988
O=C(c1c(-c2ccccc2)nc2sc3c(n12)CCCC3)C(F)(F)F,0.0020552811229696
CCN1CCN(S(=O)(=O)c2cc(-c3csc(C)n3)ccc2C)CC1,0.0021610475762586
CCCN(C)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O,0.0049049540275823
C#CCN(Cc1cc(Br)cc(OC)c1O)[C@@H]1CCS(=O)(=O)C1,0.0586887584155761
COc1ccc(Br)cc1/C=C/C(=O)N1CCN(C(=O)c2ccccc2)CC1,0.0007409082145669
CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1,0.3435082419457657
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1,0.0003347150863801
CC(=O)NCCC(=O)N1CCC[C@@H](C)C1,0.0004417212645739
CC1(C)CC1C(=O)N/C(=C\CCCCCN)C(=O)O,0.0006881019004878
COc1ccc(CC[C@H]2C[C@@H](C(C)(C)C)CCC2=O)cc1,0.000341975215051
CC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0001498953240787
CC1(C)CC1C(=O)N/C(=C\CC1CCCCC1)C(=O)O,0.0006664866055131
C[C@H](Cc1cccs1)N(C)C[C@@H]1CCCC[C@@H]1[NH3+],0.0751556420391079
NC1=NC(C2CC2)Cc2ccccc21,0.0195931205718649
C/C(=C\Cn1sc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1,0.0095704726846263
CC(CN1CCN(CC(c2cccc(Cl)c2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1,0.0728430428446471
COc1ccc(N(C)c2ccc(NC3=NCCN3)cc2)cc1,0.006122501955937
C=CCC1Oc2cccc(O)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3,0.0426476724043438
COc1cc(OC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O,0.0006533057282242
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O,0.0288583768327308
Cc1cnc(C(=O)Nc2ccc(N(C)C3CC[NH+](C)CC3)cc2)cn1,0.0077084580569078
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.0550004117681571
CN1C[NH+](C)CC2=C1NCNS2(=O)=O,0.0026399390407091
CC(CN1CCN(CC(c2ccc(Cl)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1,0.1966403761023165
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOCC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C,0.0286469944325865
CC1(C)CC1C(=O)N/C(=C\CCCCCNC=N)C(=O)O,0.000801948256734
O=C(NCCS(=O)(=O)c1ccccc1)N1CCC[C@@H]2CCC[C@@H]21,0.0002979706910476
O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(OCc3ccc4ccccc4n3)cc2)c1O,0.0024886591005279
O=C(O)COc1cccc2c1CCC(CON=C(c1ccccc1)c1ccccc1)C2,0.0077740665994771
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,0.2896833867921919
Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1,0.0025018701924008
CC(C)c1ccc(CNC(N)=[NH2+])cc1,0.0038654248969503
NC(=O)C12NC(Cc3ccccc31)c1ccccc12,0.0316291356889082
CCOC(=O)c1ncn2c1CN(C)C(=O)c1ccccc1-2,7.399848847620803e-05
CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2ccc(OC)cc2)c1,0.0110089509593017
COc1ccc2[nH]c(C(=O)c3cc4cc(OC)ccc4[nH]3)cc2c1,0.0094920427396519
O=C(O)/C=C/c1ccc2c(c1)Nc1ccccc1O2,0.0078686971078513
Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(SC(C)C)cc4)CC3)CC2)c1N,0.0686492536066604
Cc1cccc(C(=O)OCC(O)CNC(C)C)c1,0.0003852380541016
CCOc1ccc2c(c1)c(CCNC(C)=O)c1n2Cc2ccccc2-1,0.0009251837344205
CCOc1ccc(C(=O)Oc2ccc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc3c2)cc1,0.0107101132970157
COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)cc1,0.0009155047419329
CN(C)CCNC(=O)c1cccc2ccc(-c3ccccc3)nc12,0.0077515683268291
CC(C)Oc1ccc(NC(=O)NC[C@H](C)N2CCOCC2)c(F)c1,0.0349282171283382
CC1=CC(=O)c2c(O)ccc(O)c2C1=O,0.0046010137214067
Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,0.0041299867739014
O=P(O)(O)C(Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1,0.0097553750491961
O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1c1nn[nH]n1)c1ccccc1,0.000558065222467
NCCc1ccc(S(N)(=O)=O)cc1,0.0069689812447938
O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](OCc4ccccc4-c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3)cc2)S1,0.0241477302787092
Cc1noc(-c2cccnc2N2CC[C@H](NC(=O)COc3ccc(F)cc3)C2)n1,0.0048885159732658
NC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1,0.0033254949477651
O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)OCO2)N1CCC(CCF)CC1,0.0067794990820745
COc1cc2c(cc1OC)Nc1ncnc(O)c1C2,0.0120430383455562
CC(=O)Nc1ccc(CN2CC[NH+](C3CCCC3)[C@H](CCO)C2)cc1,0.0039307623099151