Deco_Hop/positive.csv

smiles,score
O=C1COc2cc3ncnc(Nc4ccc(F)cc4)c3cc2N1CCCN1CCOCC1,0.842126859744798
COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5cccc[n+]5[O-])cc4)CC3)ncnc2cc1OCCN1CCCCC1,0.8044274649361525
COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCN(C)CC1,0.8333368675516349
COc1cc2ncnc(Nc3cccc(NC(=O)c4cccc(N(C)C)c4)c3)c2cc1OC,0.8615841073271414
COc1cc2c(Nc3ccc(F)cc3Cl)ncnc2cc1OCCOCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1,0.8561038885326182
COCCOc1cc2ncnc(Nc3ccc(OC4CCN(C(=O)Nc5c(F)cccc5F)CC4)c(C)c3)c2cc1OCCOC,0.8332156353780967
COc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,0.8440803874994178
COc1cc2ncnc(Nc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OCCCN1CCOCC1,0.8389138471617764
COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC,0.8842401367326591
CN1CCN(C/C=C/C(=O)N2CCCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1,0.8445292681759441
CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC,0.8929510351626684
O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCNCC1)c1cc([N+](=O)[O-])ccc1F,0.8401598192619865
COc1cc2c(Nc3ncc(C)s3)ncnc2cc1OCCCN1CCOCC1,0.8416432785382897
COc1cc2ncnc3c2cc1OCCOCCOc1cc(F)c(Cl)cc1N3,0.8789514655114059
CCOc1cc2ncnc(Nc3cccc(-c4ccccn4)c3)c2cc1OCC,0.923962294684036
COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@@H]2CCOC2)cc1,0.8409965693247428
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4F)[nH]n3)ncnc2cc1OCCCN1CCC[C@H]1CO,0.8182465641924679
COCCOc1cc2ncnc(Nc3cccc(B(O)O)c3)c2cc1OC,0.8408823529411764
COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)c2cc1OC,0.8129924867143119
COc1cc2ncnc3c2cc1OCCCCCCOc1c(Cl)cccc1N3,0.8369091597991853
COc1cc2c(Nc3cccc(-c4csc(C)n4)c3)ncnc2cc1OC(C)C,0.9216930426993132
C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(Br)c(Cl)c4F)ncnc3cc2OC)C1,0.8398881492550831
COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)C=C(C)C,0.8062986215367818
COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4c(F)c(F)c(F)c(F)c4F)=CC3=O)c2cc1OC,0.8230580693815988
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1,0.8403268796505386
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN,0.8604349785891368
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1C(N)=O,0.8303479286451423
CC(C)NC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,0.8386197616301423
COC(=O)c1cc2c(Nc3ccc4ccncc4c3)ncnc2cc1[O-],0.9516930120065648
COCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC,0.8583404376243251
COc1cc2ncnc(Nc3ccc4c(c3)CCC=N4)c2cc1C(C)=O,0.952839756592292
CCOc1cc2ncnc(Nc3ccc(F)c(-c4csc(C)n4)c3)c2cc1OCC,0.91281512605042
COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCCC1,0.8162473578388411
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Br)c3)ncnc2cc1OCCCN1CCOCC1,0.8518702329955072
CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,0.833616314309709
COc1cc2ncnc(Nc3cccc(NS(=O)(=O)CC(C)C)c3)c2cc1OC,0.8498351926977687
CN1CCN(C/C=C/C(=O)Nc2cc3c(N4CCc5ccccc54)ncnc3cc2O[C@@H]2CCOC2)CC1,0.8080765639589169
COc1cc2ncnc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,0.8184273709483794
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1CN(S(=O)(=O)CCCCl)CCO1,0.8484195812175501
COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4OC)cc3)c2cc1OC,0.8615396978463516
CCC1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)C1C)c(C(C)OCc1cccc(C#Cc2cccc(Nc7ncnc8cc(OCCOC)c(OCCOC)cc78)c2)c1)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)CC(=O)c4c3C,0.8072956455309397
COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3F)c2cc1OCCCN1CCN(C)CC1,0.8452607763753275
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)NCC)CC1,0.8113582269481623
C=C(C(=O)N1CCN(C(=O)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)[C@H](C)C1)C(F)(F)F,0.8336958577643276
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0.8572723609991942
O=C1N[C@H](C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCN2CCCCC2)CO1,0.8265007198098363
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1OCCN(CC(=O)c2ccccc2)C1=O,0.8443949656018346
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCN1CCCCC1,0.8363873179854834
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(C)(C)NC(=O)CN(C)C,0.837632417535096
C#CCOc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OC,0.8428792569659442
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)ncnc2cc1OCc1ccccc1,0.8567538126361656
CC(C)=CC(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1,0.8107337023069011
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC1CCCCC1,0.8360463946057465
CCN(CC)CCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC,0.8878109813592514
COc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC[C@H]1CN2CCOC[C@H]2CO1,0.8414367313095952
COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/C(C)C,0.8062986215367818
CCC(=O)Nc1cc2c(Nc3ccc(CCc4ccccc4)cc3)ncnc2cc1OC,0.8438967136150235
COCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,0.8613754325259515
COc1cc2ncnc(Nc3ccccc3Br)c2cc1OCCCCCCC(=O)NO,0.8238280690017681
COc1cc2ncnc(NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)c2cc1OC,0.8765060240963856
COc1cc2ncnc(Nc3ccc(CC#N)cc3)c2cc1OC,0.8577500199537074
COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCn1ccnc1[N+](=O)[O-],0.861427831044312
CCOCCOc1cc2ncnc(Nc3ccc(OCCOC)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,0.8677057649407068
COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCCc1nc2ccccc2n1C,0.8165468499538544
C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCCNC(=O)CCCN(C)C,0.8473020787262273
COc1cc2ncnc(NCc3ccccc3)c2cc1OCCCCCCC(=O)NO,0.8205493115360288
C=CC(=O)Nc1cc2c(Nc3cc(Cl)c(Cl)cc3F)ncnc2cc1OCCNC(=O)CN(C)C,0.8439179228684198
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(C)NC(=O)NCCC,0.8337487537387837
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-],0.8523017902813299
O=C(NCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,0.8214932126696832
COc1cc2ncnc(N3CCN(C(=O)NCc4ccc(C)cc4)CC3)c2cc1OC,0.8028188591126432
C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1,0.8462250185048112
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCN(C)C(C)=O,0.8493240037950665
C#Cc1cccc(Nc2ncnc3cc(OCCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1,0.8353348674433099
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1-c1ccc(N)cc1,0.8553051700847354
COCc1cc2c(Nc3ccc4c(c3)C=NCC4)ncnc2cc1[O-],0.9486697762805564
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,0.8152192207355045
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCOCC1,0.801131221719457
COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCCn1ccnn1,0.8621414082874529
C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(C#N)c4)ncnc3cc2O[C@H]2CCOC2)CC1,0.8203203482531533
COc1cc2ncnc(Nc3cccc(C#CC(C)(C)O)c3)c2cc1OC,0.8453992368061056
COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4C)C3)c2cc1OC,0.8048790944949409
CCOc1cc2c(Nc3cccc(-c4csc(C)n4)c3)ncnc2cc1OC,0.9216930426993132
COc1cc2ncnc(NCc3ccc(F)c(F)c3)c2cc1OCCCCCCC(=O)NO,0.8528179741051028
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCn1ccnn1,0.8122127303960258
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1csc(C2CCCNC2)n1,0.8401803607214429
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1csc([C@@H]2CCCN2C)n1,0.8429819237938359
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCNC(=O)C(F)(F)F,0.8379156010230179
COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCn1ccnc1[N+](=O)[O-],0.8602399722775709
COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2cc1OCCOC,0.8033843674456084
Brc1cccc(Nc2ncnc3cc4c(cc23)OCCCO4)c1,0.8428792569659442
CCOc1cc2ncnc(Nc3cc(-c4csc(C)n4)ccc3OC)c2cc1OCC,0.8973717146433041
C#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC,0.8698618982476711
COc1cc2c(N3CCN(/C(S)=N\c4nccs4)CC3)ncnc2cc1OCCN1CCCCC1,0.8075719649561952
COc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OC[C@@H]1CN(C)CC(=O)N1C,0.8361646702587167
COc1cc2ncnc(Nc3cc(O)ccc3C)c2cc1OC,0.8540298610631092
O=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21,0.8468965674848028
C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN(C)C)CCCO4)c1,0.8440530058177117
COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCn1ccnc1[N+](=O)[O-],0.8783898860212236
COc1cc2c(Nc3cccc4cc[nH]c34)ncnc2cc1OCCCN1CCOCC1,0.8323937554206418
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)C(C)CN(C)C,0.8383838383838385
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCOC,0.8488553590010406
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(C)=O)CC1,0.8165005555742617
COC(=O)CCC(=O)N1CCOC(COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2OC)C1,0.8462819089900111
COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccnc4)=CC3=O)c2cc1OC,0.8272681954137587
CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)COC(=O)c1ccccc1,0.8683196771432066
COc1cc2ncnc(Nc3cccc(O)c3C)c2cc1OC,0.8549417380317282
COc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1,0.8399680113737338
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1noc(C2CCCCN2C(=O)OC(C)(C)C)n1,0.8338655462184874
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C,0.8349382069085987
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)CN(C)C)CC1,0.8134191176470589
C#CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,0.8358692991759811
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(N5CCOCC5)c4)ccc3C)c2cc1OCCN(C)C,0.8439218793698144
O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(F)(F)CC1,0.8367757028032151
COc1cc2c(Nc3ccc(F)cc3Cl)ncnc2cc1OCCNC(=O)Cn1cnc([N+](=O)[O-])n1,0.8500259134490801
COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCc1ccc2nc(C(F)(F)F)cc(Cl)c2c1,0.8634221644458888
COCCOc1cc2ncnc(NC3=C(Cl)C(=O)C=C(OC)C3=O)c2cc1OC,0.8125227947689262
COc1cc2ncnc(Nc3ccccc3F)c2cc1OCCCC(=O)NO,0.8279014308426074
COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1,0.8332560577349515
COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccc5)cn4)CC3)ncnc2cc1OCCCN1CCCCC1,0.8094625297312649
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)CN1CCCC1,0.8262680335662023
C=CC(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCc1cn(CCCC(=O)NO)nn1,0.8392100355992541
COc1cccc(N2CCN(CC3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)CC2)c1,0.7925673545177452
COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4Cl)CC3)ncnc2cc1OCCN1CCCCC1,0.8030862569242944
O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCN(CCO)CC1,0.8202597481598637
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN[C@H](C)C(N)=O,0.8449422217060565
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCO,0.8517798423717313
COc1cc2ncnc(N3CCN(C(=O)Nc4ccncc4)CC3)c2cc1OC,0.8078019141843209
C=C=CCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O,0.8952985982205722
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-],0.8795439524124257
CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C,0.8334463764541455
CCOc1cc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1,0.8566966165941317
CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1F,0.8426583586233616
CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3cc(OC)c(OC)cc23)c1,0.8538584447863653
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(C)C,0.8675884112368776
COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCCCC1,0.806312981624185
COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O,0.8539406053683609
COCCOc1cc2ncnc(NC3=CC(=O)C=C(Br)C3=O)c2cc1OC,0.819308690243469
COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCN1CCCCC1,0.8026827958793329
C=CC(=O)N(c1ccc(F)c(C)c1)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12,0.8445149301550685
C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCNC(=O)c1cccs1,0.836875503626108
COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCN1CCNCCNCC1,0.8506191950464397
COc1cc2ncnc(Nc3cc(F)c(F)c(F)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1,0.891514415460978
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1ccnc1,0.8656572565601294
C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@@H]1C(=O)NC,0.8234866869467137
COCCOc1cc2ncnc(NC3=CC(=O)C(Oc4cccc(F)c4)=CC3=O)c2cc1OC,0.8273066075745367
COc1cc2ncnc(N3CCN(/C(S)=N\c4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC,0.8193627450980392
COc1cc2ncnc(Nc3c(F)ccc(O)c3Cl)c2cc1OC,0.8496956332691472
COc1cc2ncnc(Nc3cccc(O)c3Br)c2cc1OC,0.8549417380317282
COc1cc2ncnc(Nc3ccc(OCCn4ccnc4[N+](=O)[O-])c(Cl)c3)c2cc1OCCCN1CCOCC1,0.8629741616272677