Deco_Hop/negative.csv

smiles,score
Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)c1,0.3013775130305287
O=CN(O)C(CCc1ccc(C(=O)O)cc1)CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1,0.2928598049568296
C#CCN(C(=O)/C=C/c1c(Cl)cccc1Cl)[C@@H]1CCS(=O)(=O)C1,0.2603708620260516
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F,0.2721643681396003
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCC2OCCO2)nc1,0.2987832548641443
COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cc(F)cc2OC)cc1,0.2793685756240822
O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)Cc2ccccc2)[n+]([O-])c1,0.2927279515473326
CN(Cc1ccccc1O)C(=O)Nc1ccc(S(C)(=O)=O)cc1,0.2821234876929495
ClCC[Se][Se]CCCl,0.5
CN(C(=O)c1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1)c1ccccc1,0.2709795852497377
O=C(Cc1c(F)cccc1Cl)N[C@H]1CCS(=O)(=O)c2ccccc21,0.2770405191779682
CC(C)C[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O,0.261951777177302
O=C1N(CCc2ccccc2)CCS1(=O)=O,0.25216581477952
Cc1cc(-c2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,0.2853258712391839
C[C@@H]1CC[C@H]2[C@@H](CCCc3ccc(S(C)(=O)=O)cc3)C(=O)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4,0.2651631847501685
COc1ccc(/C(=C\c2ccc(S(C)(=O)=O)cc2)C(=O)O)cc1,0.2680742688136707
CS(=O)(=O)c1cc2[nH]c(=O)c(=O)n(C3CCCCC3)c2cc1-n1cccc1,0.2852358765288293
CC(C)Oc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(Cc2ccccc2)c1=O,0.2871297455152273
CC[NH+](CCS(=O)(=O)c1ccccc1)[C@@H](C)c1cccc(O)c1,0.263840830449827
Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCN3C)cc2)c2ccccc2n1,0.2966400152293927
CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNC3CC3)cc2)cc1,0.3007982583454281
CS(=O)(=O)[C@H]1CSCCN1Cc1cc(NN)cc[nH+]1,0.2675831202046035
CC(C)(C)C1CS(=O)(=O)C(c2ccc(Br)cc2)S(=O)(=O)C1,0.2551003060183611
CCCCS(=O)(=O)C[C@@H](NC(=O)OCCNC(C)=O)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1,0.2836902153693522
O=S1(=O)[C@H](Cc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)[C@H]1Cc1ccccc1,0.2589514066496163
O=S(=O)(CCCCc1ccccc1)c1nnc(-c2ccccn2)o1,0.2830882352941176
CC(N)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO,0.2777397780817753
C[C@H]1OC(=O)[C@@H]2C[C@@H]3CS(=O)(=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(C(F)(F)F)c4)cn3)[C@H]12,0.2717951722521678
C=CCS(=O)(=O)c1ccc(Cl)c2ccccc12,0.2561733838962871
CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC3=CC(=O)CCC3(Cc3ccccc3)C2)cc1,0.266618999768107
O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)ccc2N1,0.3171085335542667
CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1,0.2824945842359607
CCc1nc(CS(=O)(=O)CC(=O)N(c2ccccc2)C(C)C)no1,0.2697221745841193
CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cnc2OCC2(O)CCCC2)cc1,0.2950323670137911
CN(C)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F,0.3045383716400467
CCn1c(CN(C)[C@@H]2CCC[C@@H]2S(C)(=O)=O)nc2ccccc21,0.2651780895844576
CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1,0.2937462169152038
CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1,0.2862953692115144
Cc1cc(=O)c(Oc2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1,0.284180099586463
Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1,0.27200311942959
CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,0.2864682163187856
CCCCC1(CCCC)CS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2[C@@H](c2ccccc2)[C@H]1O,0.286130831643002
CS(=O)(=O)c1ccc(CN2C(=O)CC3(C2=O)C(=O)N(CC(=O)O)c2ccc(Cl)cc23)cc1,0.274730612965907
CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1ccc(S(C)(=O)=O)c(C#N)c1,0.2947846525219159
CCN(C(=O)[C@H]1[C@H](C=C(C)C)C1(C)C)[C@H]1CCS(=O)(=O)C1,0.2536764705882353
CCS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O,0.2832321540715931
CS(=O)(=O)c1cccc(-c2cc(CC(=O)O)cc(-c3cc4[nH]c(N)ccc-4n3)c2O)c1,0.304167434999078
C=C(C)C1CC=C(C)CC1,0.5
CS(=O)(=O)c1ccc(C2=C(c3ccc(CO)cc3)CCC2)cc1,0.2604149308448591
Cc1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1,0.2695354894725418
CCCNc1nc(N)nc(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1,0.3095452905088415
COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCS2(=O)=O,0.2867214023418554
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC(=O)O)cc2)[C@H]1O,0.2798126064735945
CCOc1ccccc1C(=O)N(Cc1cccc(OC)c1)[C@H]1CCS(=O)(=O)C1,0.2786671630677587
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(C3CCSCC3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O,0.2644820685660119
CCN(Cc1ccc2c(c1)OCO2)Cc1ccc(-c2cc(S(=O)(=O)CC)ccc2OC)[nH]1,0.3179021608643457
COc1ccccc1S(=O)(=O)C[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1,0.2880004943153732
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3CO)n2)cc1,0.3099439775910364
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCCC2,0.2931268940865646
C[C@H](CS(C)(=O)=O)N(C)C(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1,0.2580326248146317
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(S(C)(=O)=O)ccc3N2)c1=O,0.3298319327731092
CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2)c[n+]1[O-],0.2908614965523112
Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1,0.2886795343137255
CS(=O)(=O)c1ccc(-c2cc(Cl)c(Cl)cc2-c2ccc(F)cc2)cc1,0.273253811041254
Cc1cccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)c1,0.2673962294684036
CC(C)(O)c1cc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]([O-])c1,0.2998504486540378
Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C1CCCCC1,0.2717577123319605
C[C@H]1CCC[C@@]1(C(=O)[O-])S(=O)(=O)c1cc(F)ccc1F,0.2661899622234215
CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc2oc(=O)[nH]c2c1,0.299356744073145
Cc1ccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1,0.2658215010141987
CCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1,0.3025448635169435
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](OS(C)(=O)=O)[C@H]2S(=O)(=O)C1(C)C,0.2620772946859903
Cc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1,0.2892984197898569
CS(=O)(=O)c1ccccc1-c1ccc2c(c1)OCCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1,0.3168449197860962
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1,0.2893222506393862
O=S1(=O)C[C@@H]2NC(=S)N(O)[C@H]2C1,0.2562034739454094
CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(F)cc2)nc1,0.3060408131715235
O=CN(O)C(CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)CS(=O)(=O)N1CCOCC1,0.2805765870704717
CS(=O)(=O)c1ccc(N(Cc2ccsc2)C(=O)Nc2ncc(Br)s2)cc1,0.3016693163751987
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NCS(=O)(=O)c1ccc(/N=N\c2ccccc2)cc1)C(C)C,0.2908319510016588
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC2CCCC2)nc1,0.2936202234579868
CCCN(CCC)[C@@H]1CCc2cccc(S(=O)(=O)C(F)(F)F)c2C1,0.2644057623049219
Cc1cncc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)c1,0.2946654306421709
CC(C)S(=O)(=O)c1cc2c(cc1NC(=O)CCC1CCCC1)n(C)c(=O)n2C,0.2897923875432526
CS(=O)(=O)c1ccc(-n2cc(C#N)nc2-c2ccc(Cl)cc2)cc1,0.2863469251336898
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(CN(CC(=O)O)CC(=O)O)cc3)cc2)[C@H]1O,0.2844686833870017
CS(=O)(=O)c1ccc(/C=C(/C(=O)OCCO[N+](=O)[O-])c2ccc(F)cc2)cc1,0.2717864923747277
CCC(Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1)C(C)C,0.2979839823253245
CS(=O)(=O)c1ccc(CSc2nc(-c3ccc(Br)cc3)c(-c3ccncc3)[nH]2)cc1,0.3070301291248206
CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(Cl)c3)o2)c1,0.303475935828877
C=CCN1CCC(C(=O)NO)C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1,0.28861697350696
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc(S(=O)(=O)C2CC2)c(N)c1=O,0.3147526915275394
CCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1,0.2745098039215686
CCCS(=O)(=O)CCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.2827650642502431
O=C1C=C(c2ccc[n+]([O-])c2)S(=O)(=O)c2ccccc21,0.2657032509973686
CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1,0.2790885585003232
NC(=O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1,0.2603959109416963
CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OCCN4CCCCC4)cc3)CC2)cc1,0.2834404128706093
C[C@@H](CS(C)(=O)=O)[NH+](C)Cc1c(O)ccc2ccccc12,0.2633689839572192
Cc1ccc(NC(=O)C2(c3ccc(F)cc3)CC2)cc1S(C)(=O)=O,0.279708853238265
COc1ccc(S(=O)(=O)C(CCN(C)C(=O)c2ccccc2)CC(=O)NO)cc1OC1CCCC1,0.2820997964403152
CC(C)[C@H](C(=O)O)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1,0.2697125960631946
CCC[C@@H]1C[C@H](NCC)c2cc(S(N)(=O)=O)sc2S1(=O)=O,0.2708840932822833
O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1,0.2796815974096061
CN1CCC(N(C)C(=O)N(C2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1,0.2868841493712494
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C3CCCC3)CC2)cc1,0.2658904426210562
CS(=O)(=O)c1ccc(N(Cc2nccs2)C(=O)Nc2ncc(Br)s2)cc1,0.3036764705882353
CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C,0.283858203475565
COc1ccc(S(=O)(=O)C(CCS)Cc2ccccc2)cc1,0.2648087206910736
CCC[C@H]1[C@@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O,0.261951777177302
CSc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1,0.2960072297075254
CCNC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(CS(C)(=O)=O)cc3)n2)cc1,0.3034128745837958
CCCC[C@]1(CC)CS(=O)(=O)c2ccc([N+](C)(C)C)cc2[C@@H](c2ccccc2)[C@H]1O,0.2623839009287925
CS(=O)(=O)c1cc(F)cc2c1c(Cc1ccc(Cl)cc1)c1n2CCC1CC(=O)O,0.2794673635049483
CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1/C=C/c1ccccc1,0.297438330170778
CC([C@H](C)CCN1CCC[C@@H](C)C1)S(=O)(=O)c1cccc2ccccc12,0.2655892745790896
CC(C)C[C@H](NCCN(C)C)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H]2CS(=O)(=O)C[C@@H]2c2ccc(Cl)cc2)CC1,0.2863735919899874
CS(=O)(=O)c1ccc(-c2[nH]c(Cl)c(Br)c2-c2ccc(F)cc2)cc1,0.2755226057365095
CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)[C@@H]3CC[C@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21,0.2867384641222656
COc1ccc(S(=O)(=O)C(CCOC(=O)N(C)c2ccccc2)CC(=O)NO)cc1OC1CCCC1,0.2818388224855159
COc1ccc(S(=O)(=O)Cc2nc(-c3ccccc3C)no2)cc1,0.2996349167281975
CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2nccs2)cc1,0.2843731759517478
CC(C)(CC(=O)O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1,0.2945632798573975
C=CS(=O)(=O)Cc1ccc2c(c1)no[n+]2[O-],0.2676041219407471
C#Cc1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC,0.2957907713983797
O=S(=O)(CCO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1,0.3316608996539792
Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CS(=O)(=O)CCN)C(=O)NCCC2CCCCC2)cc1,0.2779103788112103
CN(Cc1ccccc1)C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1,0.2883631713554987
CS(=O)(=O)c1ccc(-n2nc(COc3ccc4c(c3)OCO4)cc2-c2ccccc2)cc1,0.3054134697357203
CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1,0.255577452219826
CCCCC(CC(=O)NO)S(=O)(=O)c1ccccc1,0.2613705275924803
CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2ccc(F)cc2)cc1,0.3000303214069132
CCCCC(CC(=O)NO)S(=O)(=O)Cc1ccccc1,0.2601940647889451
CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,0.3253884814605877
CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCC3)[nH]2)c1,0.2898353472314434
COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1,0.2940564575344701
CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)C2CCSCC2)cc1,0.2738655462184874
CC[C@@H](NC(=O)CS(=O)(=O)C(C)C)c1cccc(Cl)c1,0.2600366556117996
Cc1ccc(-c2cc(Cl)ccc2OCc2ccccc2)n1-c1ccc(S(C)(=O)=O)cc1,0.2852262116967999
C[C@@H]1CC[C@@H]([NH+]2CCN(C(=O)c3cccc(S(C)(=O)=O)c3)CC2)C1,0.2578295206971677
O=C([C@@H]1C[C@@H]1[N+](=O)[O-])N1CCS(=O)(=O)C[C@H]1c1ccccc1,0.2577185570360741
CS(=O)(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O,0.2832321540715931
C[C@]1(/C=C\C(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,0.2548769507803121
CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N)cc1Cl,0.2928289872650091
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1cncc(Cl)c1,0.3023367241633495
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cc4ccsc4s3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O,0.2698692810457516
CS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(=O)CC2)cc1,0.2664771791069369
C#CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(OC)ccc21,0.2978605906896834
CNC(=O)C(=O)CCCCCCS(=O)(=O)c1ccc(-c2ccccc2)cc1,0.266476197153474
CC(=C1CCN(C2CCN(C(=O)c3ccc(F)c4ccccc34)CC2)CC1)c1ccc(S(=O)(=O)C(C)C)cc1,0.2812955760816723