Scaffold_Hop/negative.csv

smiles,score
CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)CC2)cc1,0.3694790225910558
Nc1cc(C2=NOC(CNS(=O)(=O)c3ccsc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl,0.4253699426909588
CN(CCCl)CCCl,0.3333333333333333
COc1ccc(F)cc1NC(=O)c1sccc1S(=O)(=O)N(C)C,0.3888126809937509
CC1(C)N=C(N)N=C(N)N1c1ccc(F)cc1,0.3639093639093639
CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3cc(OC)ccc3c2)C(=O)N(C)C2CCCC2)cc1,0.3795037756202804
CCCN(CCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.3802156586966713
O=C(O)C[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O,0.3511977263499797
CN(C)c1ncnc2c1ncn2Cc1cccc(OC(=O)C(C)(C)C)c1,0.4304857621440536
Cc1cccc(NC(=O)NCC=C(c2ccccc2)c2ccccc2)c1,0.3521218011013929
Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1,0.3545713545713545
COc1cc2nc(N3CCN(C(=O)Nc4ccccc4)CC3)cc(N)c2cc1OC,0.4146099712558231
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,0.3513784461152882
CS(=O)(=O)N1CCC[C@@H](C[NH+]2CCC[C@H](CO)C2)C1,0.3402642408490361
CC1(C)CC[C@]2(C(=O)N3CCCCC3)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1,0.3399139458364971
NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1,0.4002724265421288
O=Cc1ccn(-c2ccc(Br)cc2)c1,0.3459936698317508
CCCc1ccc(CC[C@H](C[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1,0.3608652900688299
Nc1cccc(S(N)(=O)=O)c1,0.3484103572599148
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,0.335254562920269
Cc1cccc(Cn2cnc3c(N(C)C)ncnc32)c1,0.3825161193582246
CCN(CC)C(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1,0.3760499160067194
CCCC/C(=C\Cn1oc(=O)n(CC(=O)O)c1=O)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1,0.3781855249745158
COc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccc(C)c(C)c2)C1=O,0.3784219001610305
CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CCCCC3=O)c2)CC1,0.3738282714660667
Cc1nc(NC(=O)c2ccc(C(=N)N)cc2)sc1CCC(=O)O,0.3937891132365096
O=C(NCCc1c2n(c3ccccc13)CCCc1ccccc1-2)C1CC1,0.3595824011931394
C[C@H](OC(=O)c1nc(C2CC2)n2ccccc12)c1cnc2ccccc2c1,0.4017957351290684
CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C,0.3608231041194931
[NH3+][C@H](CO)c1ccc(N2CCOCC2)c(Cl)c1Cl,0.352842554488645
CC(C)CC(=O)N1CCN(C(=O)c2cnc3c(c2)NC(=O)CO3)CC1,0.3804143126177024
C/C=C(\NC(=O)CC(C)CCOC)C(=O)O,0.3433142521649787
COc1ccc(Oc2ccc(NC3=NCCN3)cc2)cc1,0.3808894760017614
COc1ccc(-n2nc(C)c3c2C[C@H](c2cc(OC)c(OC)c(OC)c2)CC3=O)cc1,0.4077543585740307
CN(C)c1cccc2c(S(=O)(=O)Nc3ncccn3)cccc12,0.3956445716102368
COc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,0.362722351121423
COc1ccc(CCNCC(O)COc2ccc(OCc3ncc[nH]3)cc2)cc1OC,0.4024583181209687
C[C@@H]([NH2+]C[C@H]1CC[C@H](C(N)=O)O1)c1ccc2c(c1)OCCCO2,0.3575577802496601
COc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,0.4105843992977176
COc1ccc2c(ccc3c2[nH]c2c4ccccc4nc(NCCCN(C)C)c32)c1,0.4440864064924215
Cc1cc(C)n(C[C@@H](C)CNC(=O)NCc2cc3ccccc3o2)n1,0.3809150326797386
O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1)C(F)(F)F,0.3698236982369824
O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12,0.4015853822383448
Cc1cc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)CC2)c(C)s1,0.3602380028456862
O=C1c2cccc3c2c(cc2occc23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c2c(cc2occc23)C1=O,0.380734942378778
O=C(NCCCc1nc(-c2ccc(Br)o2)no1)C1CC1,0.3804050355774493
CCCCCc1c(O)noc1CC(N)C(=O)O,0.3777354900095147
CC(C)(C)NCC(O)COC(=O)c1cccc2ccccc12,0.3581560283687943
COc1cc(CC(C)N)c(OC)cc1Br,0.3573048266925818
O=P(O)(O)C(F)(F)c1ccc(C(c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(c2ccccc2)n2nnc3ccccc32)cc1,0.4057255676209279
O=c1cc(C(F)(F)F)c2cc3c(cc2o1)NCCC3C(F)(F)C(F)(F)F,0.3968253968253968
CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1,0.3553044569993722
O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4csc5ccccc45)cc3c2O)cc1,0.4236549092891069
CN(CCCCC/C=C(\NC(=O)C1CC1(C)C)C(=O)O)CC(=O)O,0.3409753645047762
COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ccc(=O)c5ccccc54)c3)c2cc1OC,0.4320467836257309
COC(=O)/C=C/CC1C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12,0.3373066553143182
CCOC(=O)NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CC[C@H](C)C2,0.4057045551298424
O=C(NCCC=C(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1,0.3494130889210484
COc1cc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc(OC)c1OC,0.3812260536398468
C#CCN(C)CCCOc1ccc(Cl)cc1Cl,0.3466400532268796
O=c1cc(-c2ccccc2Cl)oc2c(C3CCCC[C@@H]3O)c(O)cc(O)c12,0.3835397186420688
Cc1ccc(Sc2cncc3sc(/C=N/Oc4ccccc4)cc23)cc1,0.388533219519135
CCCCCCCN(CCCCCSc1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]1)C(=O)Nc1ccc(F)cc1F,0.4002621636209422
O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3F)CC2)C(=O)N1,0.3631372549019607
COc1cc(C(=O)Oc2ccc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc3c2)cc(OC)c1OC,0.4078416047935391
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1,0.402680965147453
OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O,0.3727639685574676
c1ccc2c(c1)c1cc[n+]2Cc2ccc3c(c2)Cc2cc(ccc2-3)C[n+]2ccc(c3ccccc32)NCCCCCCCCCCN1,0.3882423157266488
O=C(O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1,0.4098765432098765
Cn1c2ccccc2n2c(=O)c(-c3cccs3)nnc12,0.3659863945578231
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NS(C)(=O)=O,0.3812328229289359
COc1ccc(-c2noc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2)cc1OC,0.4368883934101324
C[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C,0.3844723384472339
CC(=O)c1cc2c3ccccc3nc-2c[nH]1,0.3505007153075822
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCc1cccc(I)c1,0.3693389592123769
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O,0.3417289780926145
O=C(CCc1ccccc1)OC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@H]12,0.351188321872361
Cc1nn(-c2nncc(-c3ccc(Cl)cc3)n2)c2c1[C@H](c1ccccc1)CC(=O)N2,0.4229488343929761
CCOC(=O)c1cc2c3cc([N+](=O)[O-])c(Cl)cc3nc(O)n2n1,0.4092526690391458
COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O,0.356998556998557
O=C(O)COc1cccc2c1CCCC2CCCOC(c1ccccc1)c1ccccc1,0.3584504044274159
Cc1ccc2c(c1)c(C1=NCC3(CN4CCC3CC4)O1)cn2C,0.3658763365876336
Nc1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N)c5ccccc54)c3)c2)c2ccccc12,0.3800554825521974
O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2nc3ccccc3s2)CC1,0.3628318584070796
C/C=C(\NC(=O)CCCCCCC)C(=O)O,0.3404400710673773
CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1,0.3835793835793835
COc1cc2nc(N3CCC(C(=O)NCCO)CC3)nc(N)c2cc1OC,0.4059199762011007
CC(C)(C)NCC(O)COC(=O)c1cccc([N+](=O)[O-])c1,0.3656245413180684
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C[N+](C)(C)C)c(O)ccc3nc2-1,0.4198297676558546
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.425019425019425
CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1,0.3844641101278269
S=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,0.4138888888888889
Clc1ccc(N2CCN(Cc3cnc4ncccn34)CC2)cc1,0.3908183632734531
CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,0.347413529231711
CC/C(=C(\c1ccc(I)cc1)c1ccc(OCCCCCCCCCCN2CCCC2)cc1)c1ccccc1,0.3629326047358834
CC(C)(C)NCC(O)COC(=O)c1cccc(N)c1,0.3682896379525593
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCC(F)(F)F)c1=O)C(=O)C(F)(F)F,0.4030398322851153
CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(Cl)cc4)oc23)CC1,0.3959700633275763
Cc1ccc(Sc2cncc3sc(C(=O)NCC(O)CO)cc23)cc1,0.392977392977393
Cc1ccc(C(=O)Cc2cccc(O)c2)cc1,0.3531157270029674
C/C=C(\NC(=O)[C@H]1[C@H](C)[C@@H]1C)C(=O)O,0.3387024608501118
O=C(O)C(CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1,0.3555814254300866
CN1CCN(Cc2cnn3ccccc23)CC1,0.3512064343163539
CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,0.3413882966121772
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1,0.419047619047619
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccccn4)cn(C4CC4)c3c2F)cc(C)n1,0.4251648909183156
C1=NCCc2c1[nH]c1ccccc21,0.3398596834720183
C/C(=C/c1ccc(F)cc1)C(=O)NCc1cccc(OCC(F)F)n1,0.3731431966726084
CC(=O)c1cc2c(Sc3ccc(C)cc3)cncc2s1,0.3699565487274984
CC[C@@H]1Cc2cc(C)n(CC(=O)NCc3ccc(N)nc3C)c(=O)c2NC1=O,0.4312488047427806
CCCC12NC(Cc3ccccc31)c1ccccc12,0.3398885611274991
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccccn1)NS(C)(=O)=O,0.3932584269662921
COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CC(=O)NCC(C)C)cc1,0.3761157279162819
COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)CC2O)CC1,0.3583333333333333
O=C(O)c1ccc(O)c(C(=O)/C=C/c2ccc(/C=C/c3ccc4ccccc4n3)cc2)c1,0.3911606774060305
C[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1,0.3853571028142168
COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2nc(C)sc2c1,0.4132280827652195
O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccc2c(c1)OCO2,0.397834274952919
CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)c(CC)c1,0.4229576008273009
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1cccc2ccccc12)NS(C)(=O)=O,0.3862348178137652
CCCCCCCN(CCOCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC(C)C,0.3700918964076858
Cc1ccccc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1,0.3788140472078296
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,0.4171797126942245
C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,0.3883838383838383
COC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1,0.3998695368558382
Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc(O)ccc21,0.3753917702962289
O=C(O)c1cc(Cl)cc(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1O,0.3875598086124401
CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1,0.3927025355596784
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(NC(=O)CBr)cc4)CC3)nc(N)c2cc1OC,0.4272143056719754
CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(I)cc2C1=O,0.3821330184966549
Cc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1,0.3895146711166736
CCn1c(CC2CC[NH2+]CC2)nn(CCO)c1=O,0.3521695257315843
COc1ccc(C2=NOC(CNS(C)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)cc1,0.4170514004309018
COCCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1,0.4127153891859774
COc1ccc(OC)c(C[C@@H](C)N)c1,0.3516609392898053
CC(C)C[C@H](C[NH+](C)C)Nc1ncncc1N,0.3604749787955895
CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C,0.3822553897180762
CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(F)cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3,0.381155707372616
COCCOC(=O)NCC(C)(C)NCC(O)COC(=O)c1ccccc1F,0.3671071953010278
O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1c[nH]c2ccccc12,0.3599003735990038
CN(C)CCNC(=O)c1cc(-c2ccccc2)cc2cccnc12,0.384335154826958
Oc1ccc2c(cc3ccc4cccc5ccc2c3c45)c1O,0.3637330901352789
Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,0.3803418803418803
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)C(CCCN)CCCN)C(C)(C)C)C(=O)O,0.360975368971815
Oc1ccc2c(c1CCCOc1ccccc1)CCO2,0.3594387338880731
CCOc1cccc(-n2c(NNC(=O)Nc3cccc(C)c3)nc3ccccc3c2=O)c1,0.4376516254245512
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCC(=O)O)cc1,0.4113845389013174
CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O,0.3346443788921664
Cc1ccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(O)cc3)c2C)cc1Cl,0.4016218523260776
O=C(O)c1cc2c3ccccc3nc(O)n2n1,0.3654174884944115