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for_fingerprint_visualization.csv
| # | canonical_smiles | assay_type | -log(M) |
|---|---|---|---|
| 1 | Br.CC(Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(C(F)(F)F)cc1 | 1 | 5.336487529584844 |
| 2 | Br.CC(Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc2ccccc12 | 1 | 5.996539467890494 |
| 3 | Br.CC[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 | 1 | 8.397940008672037 |
| 4 | Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(Br)cc1 | 1 | 7.2076083105017466 |
| 5 | Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccc(F)cc1 | 1 | 8.42021640338319 |
| 6 | Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1cccc(F)c1 | 1 | 8.045757490560675 |
| 7 | Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1 | 1 | 8.431798275933005 |
| 8 | Br.C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1F | 1 | 8.096910013008056 |
| 9 | Br.Cc1ccc([C@@H](C)Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)cc1 | 1 | 6.346787486224656 |
| 10 | Br.Cc1cccc(C(C)Nc2ncnc3[nH]c(-c4ccc(O)cc4)cc23)c1 | 1 | 7.022276394711152 |
| 11 | Br.Cc1ccccc1C(C)Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12 | 1 | 7.769551078621726 |
| 12 | Br.Oc1ccc(-c2cc3c(NCc4ccc(F)cc4)ncnc3[nH]2)cc1 | 1 | 7.585026652029182 |
| 13 | Br.Oc1ccc(-c2cc3c(NCc4cccc(F)c4)ncnc3[nH]2)cc1 | 1 | 7.2839966563652006 |
| 14 | Br.Oc1ccc(-c2cc3c(NCc4ccccc4)ncnc3[nH]2)cc1 | 1 | 8.481486060122112 |
| 15 | Br.Oc1ccc(-c2cc3c(NCc4ccccc4F)ncnc3[nH]2)cc1 | 1 | 7.346787486224656 |
| 16 | Brc1cc2c(NCc3ccccc3)ncnc2s1 | 1 | 6.617982957425132 |
| 17 | Brc1cc2c(NCc3ccccn3)ncnc2s1 | 1 | 5.102153068420428 |
| 18 | Brc1cc2c(NCc3cccnc3)ncnc2s1 | 1 | 5.0 |
| 19 | Brc1cc2c(NCc3cccs3)ncnc2s1 | 1 | 5.862013267276469 |
| 20 | Brc1cc2c(NCc3ccncc3)ncnc2s1 | 1 | 5.410832609453952 |
| 21 | Brc1cc2c(Nc3cccc(OCc4ccccc4)c3)ncnc2s1 | 1 | 5.0 |
| 22 | Brc1cc2c(Nc3ccccc3)ncnc2s1 | 1 | 7.096910013008056 |
| 23 | Brc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1 | 1 | 6.1487416512809245 |
| 24 | Brc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1 | 1 | 6.309803919971486 |
| 25 | Brc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Br)cc3)C2)cc1 | 1 | 5.048176964684088 |
| 26 | Brc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2 | 1 | 5.221848749616356 |
| 27 | Brc1ccc2c(c1)CNc1c(Nc3ccccc3)ncnc1O2 | 1 | 5.0 |
| 28 | Brc1cccc(Nc2[nH]cnc3c4ccccc4nc2-3)c1.Cl | 1 | 7.142667503568732 |
| 29 | Brc1cccc(Nc2[nH]cnc3nc4ccccc4c2-3)c1 | 1 | 7.508638306165727 |
| 30 | Brc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1 | 1 | 7.337242168318426 |
| 31 | Brc1cccc(Nc2ncnc3[nH]ccc23)c1 | 1 | 8.424812155072338 |
| 32 | Brc1cccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)c1 | 1 | 6.0 |
| 33 | Brc1cccc(Nc2ncnc3c2NCc2ccccc2O3)c1 | 1 | 5.468521082957745 |
| 34 | Brc1cccc(Nc2ncnc3c2ccc2[nH]cnc23)c1 | 1 | 6.565431095965801 |
| 35 | Brc1cccc(Nc2ncnc3c2oc2ccccc23)c1 | 1 | 6.130768280269024 |
| 36 | Brc1cccc(Nc2ncnc3c2sc2ccccc23)c1 | 1 | 8.744727494896694 |
| 37 | Brc1cccc(Nc2ncnc3c2sc2ncccc23)c1 | 1 | 6.135488918941608 |
| 38 | Brc1cccc(Nc2ncnc3c2sc2ncsc23)c1.CO | 1 | 7.3979400086720375 |
| 39 | Brc1cccc(Nc2ncnc3cc(NCCCCN4CCOCC4)ncc23)c1 | 1 | 8.268814292365999 |
| 40 | Brc1cccc(Nc2ncnc3cc(NCCCN4CCOCC4)ncc23)c1 | 1 | 8.72067533455739 |
| 41 | Brc1cccc(Nc2ncnc3cc(NCCCn4ccnc4)ncc23)c1 | 1 | 9.289967300934247 |
| 42 | Brc1cccc(Nc2ncnc3cc(NCCN4CCOCC4)ncc23)c1 | 1 | 8.49241396023699 |
| 43 | Brc1cccc(Nc2ncnc3cc(NCCc4c[nH]cn4)ncc23)c1 | 1 | 9.040005161671584 |
| 44 | Brc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1 | 1 | 7.733298033115912 |
| 45 | Brc1cccc(Nc2ncnc3cc4[nH]ccc4cc23)c1 | 1 | 9.4089353929735 |
| 46 | Brc1cccc(Nc2ncnc3cc4[nH]ncc4cc23)c1 | 1 | 9.358278075234168 |
| 47 | Brc1cccc(Nc2ncnc3cc4c(cc23)CN4)c1 | 1 | 9.36001575195841 |
| 48 | Brc1cccc(Nc2ncnc3cc4c(cc23)OCCCO4)c1 | 1 | 7.070581074285707 |
| 49 | Brc1cccc(Nc2ncnc3cc4c(cc23)OCCCSCCCO4)c1 | 1 | 8.096910013008056 |
| 50 | Brc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCO4)c1 | 1 | 7.259637310505756 |
| 51 | Brc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1 | 1 | 8.301029995663981 |
| 52 | Brc1cccc(Nc2ncnc3cc4c(cc23)OCCOCOCOCCO4)c1 | 1 | 8.301029995663981 |
| 53 | Brc1cccc(Nc2ncnc3cc4c(cc23)OCCSCCO4)c1 | 1 | 8.154901959985743 |
| 54 | Brc1cccc(Nc2ncnc3cc4c(cc23)Oc2ccccc2O4)c1 | 1 | 6.920818753952375 |
| 55 | Brc1cccc(Nc2ncnc3ccc(N/N=N/CCN4CCOCC4)cc23)c1 | 1 | 7.1938200260161125 |
| 56 | Brc1cccc(Nc2ncnc3ccc(N/N=N/Cc4ccccc4)cc23)c1 | 1 | 7.6020599913279625 |
| 57 | Brc1cccc(Nc2ncnc3ccc(N/N=N/Cc4ccccn4)cc23)c1 | 1 | 6.623423042943488 |
| 58 | Brc1cccc(Nc2ncnc3ccc(NCCCN4CCCCC4)cc23)c1 | 1 | 9.387216143280265 |
| 59 | Brc1cccc(Nc2ncnc3ccc4[nH]cnc4c23)c1 | 1 | 7.5376020021010435 |
| 60 | Brc1cccc(Nc2ncnc3ccc4cc[nH]c4c23)c1 | 1 | 8.906578314837764 |
| 61 | Brc1cccc(Nc2ncnc3ccccc23)c1 | 1 | 7.560036064079095 |
| 62 | Brc1cccc(Nc2ncnc3cccnc23)c1 | 1 | 7.460046158343603 |
| 63 | Brc1cccc(Nc2ncnc3ccncc23)c1 | 1 | 7.450016388840311 |
| 64 | Brc1cccc(Nc2ncnc3ccncc23)c1NCCCCN1CCOCC1 | 1 | 8.260032303240491 |
| 65 | Brc1cccc(Nc2ncnc3ccncc23)c1NCCCN1CCOCC1 | 1 | 8.720105019988361 |
| 66 | Brc1cccc(Nc2ncnc3ccncc23)c1NCCCn1ccnc1 | 1 | 9.289967300934247 |
| 67 | Brc1cccc(Nc2ncnc3ccncc23)c1NCCN1CCOCC1 | 1 | 8.489991487059765 |
| 68 | Brc1cccc(Nc2ncnc3ccncc23)c1NCCc1c[nH]cn1 | 1 | 9.040005161671584 |
| 69 | Brc1cccc(Nc2ncnc3ccsc23)c1 | 1 | 7.958607314841775 |
| 70 | Brc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)cc23)c1 | 1 | 9.0 |
| 71 | Brc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)nc23)c1 | 1 | 8.53003079050004 |
| 72 | Brc1cccc(Nc2ncnc3cnc(NCCCn4ccnc4)cc23)c1 | 1 | 8.769551078621726 |
| 73 | Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)cc23)c1 | 1 | 9.170696227168975 |
| 74 | Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)nc23)c1 | 1 | 9.090016305060155 |
| 75 | Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)cc23)c1 | 1 | 9.10790539730952 |
| 76 | Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)nc23)c1 | 1 | 9.599980364934842 |
| 77 | Brc1cccc(Nc2ncnc3cnc(NCCc4ccccn4)cc23)c1 | 1 | 8.920818753952375 |
| 78 | Brc1cccc(Nc2ncnc3cnc(NCCn4ccnc4)nc23)c1 | 1 | 8.630042392653946 |
| 79 | Brc1cccc(Nc2ncnc3cnc(NCc4cccnc4)cc23)c1 | 1 | 8.823908740944319 |
| 80 | Brc1cccc(Nc2ncnc3cnccc23)c1 | 1 | 7.289967300934246 |
| 81 | Brc1cccc(Nc2ncnc3ncccc23)c1 | 1 | 6.160000609491408 |
| 82 | Brc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1 | 1 | 8.58335949266172 |
| 83 | Brc1cccc(Nc2ncnc3sccc23)c1 | 1 | 7.455931955649724 |
| 84 | C#CCCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | 1 | 7.485452247339714 |
| 85 | C#CCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | 1 | 7.059981844992337 |
| 86 | C#CCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | 1 | 8.596879478824182 |
| 87 | C#CCCCOc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OC | 1 | 7.752026733638194 |
| 88 | C#CCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3ccn(C)n3)n2)cc1NC(=O)C=C | 1 | 7.565005525640808 |
| 89 | C#CCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3cn(C)c4ccccc34)n2)cc1NC(=O)C=C | 1 | 5.476531535941916 |
| 90 | C#CCN1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(-c5cccc(NC(=O)C=C)c5)c4n3)c(OC)c2)CC1 | 1 | 8.094743951251548 |
| 91 | C#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(S(=O)(=O)F)cc3)CC2)n1 | 1 | 6.903089986991944 |
| 92 | C#CCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC | 1 | 10.522878745280337 |
| 93 | C#CCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | 1 | 7.8297382846050425 |
| 94 | C#CCOc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OC | 1 | 7.586700235918748 |
| 95 | C#CCn1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21 | 1 | 8.13282724882135 |
| 96 | C#Cc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1F | 1 | 8.397940008672037 |
| 97 | C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1F | 1 | 7.540607512240769 |
| 98 | C#Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC | 1 | 6.0 |
| 99 | C#Cc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1 | 1 | 7.1487416512809245 |
| 100 | C#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 | 1 | 6.896538377905295 |