index int64 | smiles string | ID string | activity int64 | clean_smiles string |
|---|---|---|---|---|
0 | c1cc(ccc1C1=NCCN2CCN[C@@]2(C1)C(F)(F)F)Br | ZINC19320947 | 0 | FC(F)(F)[C@@]12CC(c3ccc(Br)cc3)=NCCN1CCN2 |
1 | Cc1c(c(cc2c1oc(=O)c1c2CCCCC1)C[N@@H+]1CCC[C@@H](C1)C)[O-] | ZINC05235544 | 0 | Cc1c([O-])c(C[N@@H+]2CCC[C@H](C)C2)cc2c3c(c(=O)oc12)CCCCC3 |
2 | Cc1ccc(c(c1)C)c1[nH]c(nn1)[N-]C(=O)c1cc(oc1)Br | ZINC30653621 | 0 | Cc1ccc(-c2nnc([N-]C(=O)c3coc(Br)c3)[nH]2)c(C)c1 |
3 | Cc1cc(nc(c1C#N)N1CCc2c(c3cccc(c3[nH]2)C(=O)OC)C1)C | ZINC25577855 | 0 | COC(=O)c1cccc2c3c([nH]c12)CCN(c1nc(C)cc(C)c1C#N)C3 |
4 | c1ccc(cc1)c1ccc(cc1)c1c2c(on1)CCN(C2)Cc1[nH]ccn1 | ZINC20136910 | 0 | c1ccc(-c2ccc(-c3noc4c3CN(Cc3ncc[nH]3)CC4)cc2)cc1 |
5 | Cc1ccc(cc1)C(=O)NN1C(=O)/C(=C\c2ccccn2)/SC1=S | ZINC04464406 | 0 | Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccn3)SC2=S)cc1 |
6 | CN1C[C@H](C[C@H]1c1nc(no1)c1ccccc1)NC(=O)C1CCCCC1 | ZINC12530068 | 0 | CN1C[C@@H](NC(=O)C2CCCCC2)C[C@H]1c1nc(-c2ccccc2)no1 |
7 | Cc1c2c([nH]c1C(=O)NCC[C@]13C[C@@H]4C[C@H](C1)C[C@@H](C4)C3)CCCC2=O | ZINC27629496 | 0 | Cc1c(C(=O)NCC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)[nH]c2c1C(=O)CCC2 |
8 | c1c(c[nH]c1C(=O)[N-]c1nnc(s1)C1CCCCC1)Br | ZINC29089403 | 0 | O=C([N-]c1nnc(C2CCCCC2)s1)c1cc(Br)c[nH]1 |
9 | Cc1ccc(o1)c1nc(cs1)CN1CCN(CC1)c1ccc(cc1)O | ZINC29692707 | 0 | Cc1ccc(-c2nc(CN3CCN(c4ccc(O)cc4)CC3)cs2)o1 |
10 | CC[C@]1(CC[C@@](O1)(C)[C@@H]1CC[C@@]2(C1=CCC1=C2CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C)C)C | ZINC05954884 | 0 | CC[C@@]1(C)CC[C@@](C)([C@@H]2CC[C@]3(C)C2=CCC2=C3CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)O1 |
11 | c1cc2c(cc1C(=O)Nc1ccc3c(c1)nc1n3CCCCC1)OCO2 | ZINC14910413 | 0 | O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccc2c(c1)OCO2 |
12 | c1ccc2c(c1)cccc2n1c(nnc1S)c1cc(n[nH]1)c1ccco1 | ZINC08579039 | 0 | Sc1nnc(-c2cc(-c3ccco3)n[nH]2)n1-c1cccc2ccccc12 |
13 | Cc1c(c(n(n1)c1ccc(cc1)F)C)CN1CCC[C@H](C1)[NH+]1CCCC1 | ZINC11935042 | 0 | Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCC[C@@H]([NH+]2CCCC2)C1 |
14 | Cc1cc(ccc1F)CNC(=O)c1ccc2c(c1)nc(n(c2=O)C)[S-] | ZINC10552409 | 0 | Cc1cc(CNC(=O)c2ccc3c(=O)n(C)c([S-])nc3c2)ccc1F |
15 | CCn1c(O)c2ccc(cc2nc1=S)C(=O)NC1CCCCCCC1 | ZINC26538289 | 0 | CCn1c(O)c2ccc(C(=O)NC3CCCCCCC3)cc2nc1=S |
16 | Cc1c2ccccc2c(nn1)Nc1ccc2c(c1)ncn2c1ccccc1 | ZINC01213337 | 0 | Cc1nnc(Nc2ccc3c(c2)ncn3-c2ccccc2)c2ccccc12 |
17 | Cc1cc2c(c(c1C)C)[C@H]1CC[C@@H]([C@@H](C[C@@H]1[C@@H](CC2)NC(=O)C)OC)O | ZINC04972523 | 0 | CO[C@@H]1C[C@H]2[C@H](CC[C@@H]1O)c1c(cc(C)c(C)c1C)CC[C@H]2NC(C)=O |
18 | c1cc(c2cc(sc2c1)C(=O)Nc1ccc(nc1)N1CCOCC1)F | ZINC22995313 | 0 | O=C(Nc1ccc(N2CCOCC2)nc1)c1cc2c(F)cccc2s1 |
19 | C=C1[C@]([C@](c2cccc3c2n1nn3)(c1ccccc1)O)(c1ccccc1)O | ZINC06317444 | 0 | C=C1n2nnc3cccc(c32)[C@](O)(c2ccccc2)[C@]1(O)c1ccccc1 |
20 | CC(C)c1ccc(cc1)C1=NNC(=c2cc(ccc2=N1)F)c1ccncc1 | ZINC06077020 | 0 | CC(C)c1ccc(C2=NNC(c3ccncc3)=c3cc(F)ccc3=N2)cc1 |
21 | Cc1nc(c2c(csc2n1)c1ccccc1)N1CCN(CC1)C(=O)Nc1ccccc1 | ZINC12771066 | 0 | Cc1nc(N2CCN(C(=O)Nc3ccccc3)CC2)c2c(-c3ccccc3)csc2n1 |
22 | C[C@H]1CN(C[C@H](O1)C)CC(=O)Nc1c(c2c(s1)CCCCC2)C#N | ZINC12620627 | 0 | C[C@@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)C[C@H](C)O1 |
23 | CCOC(=O)c1cc(sc1[N-]C(=O)c1cc2ccccc2o1)N(=O)=O | ZINC07613723 | 0 | CCOC(=O)c1cc([N+](=O)[O-])sc1[N-]C(=O)c1cc2ccccc2o1 |
24 | CCOC(=O)c1c(c(sc1[N-]C(=O)c1nc2ncccn2n1)C)C | ZINC00339034 | 0 | CCOC(=O)c1c([N-]C(=O)c2nc3ncccn3n2)sc(C)c1C |
25 | c1cc(sc1C(=O)OCc1csc(n1)c1ccsc1)N(=O)=O | ZINC07638409 | 0 | O=C(OCc1csc(-c2ccsc2)n1)c1ccc([N+](=O)[O-])s1 |
26 | CCc1ccc(cc1N(=O)=O)/C=C(\CC(=O)[O-])/c1nc2ccccc2o1 | ZINC05269598 | 0 | CCc1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1[N+](=O)[O-] |
27 | CCCCSc1nc2ccccc2n1C(=O)c1ccccc1C(=O)[O-] | ZINC06856737 | 0 | CCCCSc1nc2ccccc2n1C(=O)c1ccccc1C(=O)[O-] |
28 | c1ccc(cc1)/C(=N\N=C\c1ccccc1C(=O)[O-])/C(=O)c1ccccc1 | ZINC20929163 | 0 | O=C(/C(=N/N=C/c1ccccc1C(=O)[O-])c1ccccc1)c1ccccc1 |
29 | Cc1ccc(cc1N(=O)=O)C(=O)O[C@H](C)c1nc(no1)c1ccco1 | ZINC30723598 | 0 | Cc1ccc(C(=O)O[C@H](C)c2nc(-c3ccco3)no2)cc1[N+](=O)[O-] |
30 | CCC(CC)c1nn2c(c(nc2s1)c1ccc(cc1)N(=O)=O)C=O | ZINC31974258 | 0 | CCC(CC)c1nn2c(C=O)c(-c3ccc([N+](=O)[O-])cc3)nc2s1 |
31 | COC(=O)c1c(c(cs1)C#N)[N-]/N=C(\C#N)/C(=O)c1cccs1 | ZINC03083084 | 0 | COC(=O)c1scc(C#N)c1[N-]/N=C(\C#N)C(=O)c1cccs1 |
32 | C[C@@H]1CCc2c(sc(c2C#N)NC(=O)CN2CCn3cccc3[C@@H]2c2ccccc2)C1 | ZINC30589028 | 0 | C[C@@H]1CCc2c(sc(NC(=O)CN3CCn4cccc4[C@@H]3c3ccccc3)c2C#N)C1 |
33 | CCC[C@H](C)c1nnc(s1)[N-]C(=O)c1ccc(cc1Cl)N(=O)=O | ZINC01049141 | 0 | CCC[C@H](C)c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)s1 |
34 | CC(C)c1c2cc(cnc2on1)C(=O)O[C@H](C)c1cccc(c1)N(=O)=O | ZINC29618926 | 0 | CC(C)c1noc2ncc(C(=O)O[C@H](C)c3cccc([N+](=O)[O-])c3)cc12 |
35 | c1cc(c(c(c1)Cl)COc1ccc(cc1)c1nnn(n1)CC(=O)[O-])F | ZINC05050503 | 0 | O=C([O-])Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1 |
36 | c1ccc2c(c1)cccc2[C@H](CN(=O)=O)Sc1ccccc1C(=O)[O-] | ZINC01043922 | 0 | O=C([O-])c1ccccc1S[C@@H](C[N+](=O)[O-])c1cccc2ccccc12 |
37 | Cc1ccc(c(n1)N(=O)=O)OCc1nc(no1)c1ccc(cc1)C(C)C | ZINC07180770 | 0 | Cc1ccc(OCc2nc(-c3ccc(C(C)C)cc3)no2)c([N+](=O)[O-])n1 |
38 | Cc1ccc(cc1)c1cc(no1)COC(=O)c1cccc(c1C)N(=O)=O | ZINC12725510 | 0 | Cc1ccc(-c2cc(COC(=O)c3cccc([N+](=O)[O-])c3C)no2)cc1 |
39 | c1ccc(c(c1)N(=O)=O)OC(=O)c1ccc(o1)c1cccc(c1)N(=O)=O | ZINC06863823 | 0 | O=C(Oc1ccccc1[N+](=O)[O-])c1ccc(-c2cccc([N+](=O)[O-])c2)o1 |
40 | Cc1c2ccccc2nc(n1)COC(=O)/C=C/c1cccc(c1)N(=O)=O | ZINC25477182 | 0 | Cc1nc(COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc12 |
41 | CCCc1nc2c(cc(s2)CC)c(=O)n1Cc1cccc(c1)C(=O)[O-] | ZINC20375151 | 0 | CCCc1nc2sc(CC)cc2c(=O)n1Cc1cccc(C(=O)[O-])c1 |
42 | CC(C)Cc1ccc(cc1)c1c2ccccc2c(=O)n(n1)CCC(=O)[O-] | ZINC19862914 | 0 | CC(C)Cc1ccc(-c2nn(CCC(=O)[O-])c(=O)c3ccccc23)cc1 |
43 | CCn1c(=O)c2c3c(sc2nc1SCc1[nH]c2cc(c(cc2n1)F)F)CCCC3 | ZINC30792505 | 0 | CCn1c(SCc2nc3cc(F)c(F)cc3[nH]2)nc2sc3c(c2c1=O)CCCC3 |
44 | CCCCCOC(=O)c1c2ccccn2c2c1C(=O)c1ccccc1C2=O | ZINC05234107 | 0 | CCCCCOC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O |
45 | Cc1ccc(c(c1)n1c(nnn1)SCc1ccc(cc1)N(=O)=O)OC | ZINC03477381 | 0 | COc1ccc(C)cc1-n1nnnc1SCc1ccc([N+](=O)[O-])cc1 |
46 | CCOc1cccc(c1OC)/C=C/c1cc(c2ccccc2n1)C(=O)[O-] | ZINC06862475 | 0 | CCOc1cccc(/C=C/c2cc(C(=O)[O-])c3ccccc3n2)c1OC |
47 | c1ccc(cc1)/C(=N/OC(=O)c1cccc(c1)N(=O)=O)/c1ccncc1 | ZINC06863884 | 0 | O=C(O/N=C(/c1ccccc1)c1ccncc1)c1cccc([N+](=O)[O-])c1 |
48 | c1cc(cc(c1)OCc1ccc(cc1)N(=O)=O)c1nc(cs1)C(=O)[O-] | ZINC11993803 | 0 | O=C([O-])c1csc(-c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)n1 |
49 | Cc1cccc(c1N(=O)=O)C(=O)OCC(=O)c1ccc2ccccc2c1 | ZINC04580235 | 0 | Cc1cccc(C(=O)OCC(=O)c2ccc3ccccc3c2)c1[N+](=O)[O-] |
50 | COc1ccc(cc1CC(=O)[O-])C(=O)/C=C/c1ccc2ccccc2c1 | ZINC07353342 | 0 | COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)cc1CC(=O)[O-] |
51 | CCCc1cc(ccn1)c1nc(cs1)c1ccc(c(c1)N(=O)=O)OC | ZINC04837789 | 0 | CCCc1cc(-c2nc(-c3ccc(OC)c([N+](=O)[O-])c3)cs2)ccn1 |
52 | CCOC(=O)c1ccc(cc1)/N=C/c1cc(cc(c1[O-])N(=O)=O)Cl | ZINC03127274 | 0 | CCOC(=O)c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1 |
53 | COc1ccc(cc1OC1CCCC1)/N=C/c1cc(ccc1[O-])N(=O)=O | ZINC24824758 | 0 | COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1OC1CCCC1 |
54 | Cc1ccc(cc1)/N=C\1/NC(=O)/C(=C\c2cc(n(c2C)c2ccc(cc2)N(C)C)C)/S1 | ZINC08445230 | 0 | Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(N(C)C)cc4)c3C)S2)cc1 |
55 | CCc1cc2c(ncnc2s1)Oc1ccc(cc1N(=O)=O)C(=O)OC | ZINC24059211 | 0 | CCc1cc2c(Oc3ccc(C(=O)OC)cc3[N+](=O)[O-])ncnc2s1 |
56 | c1cc(cc(c1)C1OCCO1)c1ccc2c(c1)cc[nH]2 | ZINC16947695 | 0 | c1cc(-c2ccc3[nH]ccc3c2)cc(C2OCCO2)c1 |
57 | C[C@]1([C@@H]2CCCC2=NN1c1nc2ccccc2s1)O | ZINC05274861 | 0 | C[C@@]1(O)[C@@H]2CCCC2=NN1c1nc2ccccc2s1 |
58 | c1ccc2c(c1)cc([nH]2)c1ccnc2c1cccc2 | ZINC00487067 | 0 | c1ccc2[nH]c(-c3ccnc4ccccc34)cc2c1 |
59 | c1ccc(cc1)N1[C@@H]2c3c(c4ccccc4[nH]3)CC[C@@H]2C=N1 | ZINC04844317 | 0 | C1=NN(c2ccccc2)[C@@H]2c3[nH]c4ccccc4c3CC[C@H]12 |
60 | CNc1c2c3c(sc2nc(n1)S)CCCC3 | ZINC06378969 | 0 | CNc1nc(S)nc2sc3c(c12)CCCC3 |
61 | C[C@@H]1[C@@H](c2ccccc2)N=C(NN1C)c1ccccc1Cl | ZINC05764044 | 0 | C[C@@H]1[C@@H](c2ccccc2)N=C(c2ccccc2Cl)NN1C |
62 | Cc1cc2c(cc1C)nc([nH]2)SCC#C | ZINC19824686 | 0 | C#CCSc1nc2cc(C)c(C)cc2[nH]1 |
63 | Cc1c(ccc2c1N[C@@H]([C@H]1[C@H]2C=CC1)c1cccnc1)Cl | ZINC20750758 | 0 | Cc1c(Cl)ccc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@@H]21 |
64 | C[C@@H]1CCCN(C1)Cn1c(=S)[nH]c(n1)C(C)(C)C | ZINC29218429 | 0 | C[C@@H]1CCCN(Cn2nc(C(C)(C)C)[nH]c2=S)C1 |
65 | c1ccc2c(c1)c1c([nH]2)[C@H](c2ccccc2F)N(CC1)Cc1coc2ccccc2c1=O | ZINC12052783 | 0 | O=c1c(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)coc2ccccc12 |
66 | c1cc(cc(c1)Cl)c1nc2n(n1)c1c(s2)C[NH2+]CC1 | ZINC11596177 | 0 | Clc1cccc(-c2nc3sc4c(n3n2)CC[NH2+]C4)c1 |
67 | c1ccc(cc1)/N=C/1\N(C[C@@H](CS1)O)c1ccccc1 | ZINC16977584 | 0 | O[C@@H]1CS/C(=N/c2ccccc2)N(c2ccccc2)C1 |
68 | Cc1cc(nc2c1ccc(c2)Cl)N1CCC[C@H](C1)CO | ZINC23550110 | 0 | Cc1cc(N2CCC[C@@H](CO)C2)nc2cc(Cl)ccc12 |
69 | Cc1ccn2c(c1)nc(c2NC(C)(C)C)c1cccs1 | ZINC00320211 | 0 | Cc1ccn2c(NC(C)(C)C)c(-c3cccs3)nc2c1 |
70 | Cc1cc(n(n1)c1ccccc1)Nc1ccccc1 | ZINC00432425 | 0 | Cc1cc(Nc2ccccc2)n(-c2ccccc2)n1 |
71 | CCc1cc2c(nc(nc2s1)c1ccncc1)O | ZINC08684348 | 0 | CCc1cc2c(O)nc(-c3ccncc3)nc2s1 |
72 | Cc1ccc(c(c1)C)C1=C(C(=N)[C@@H](C2=CCC[C@H]12)C#N)C#N | ZINC00042448 | 0 | Cc1ccc(C2=C(C#N)C(=N)[C@H](C#N)C3=CCC[C@@H]32)c(C)c1 |
73 | c1(c(c(c(c(c1Cl)Cl)Cl)Cl)[O-])O | ZINC00154748 | 0 | [O-]c1c(O)c(Cl)c(Cl)c(Cl)c1Cl |
74 | c1ccc2c(c1)Nc1ccc(cc1S2)[S-] | ZINC26479323 | 0 | [S-]c1ccc2c(c1)Sc1ccccc1N2 |
75 | CC(C)(C)c1[nH]c2cnn(c2n1)Cc1cccc(c1)Cl | ZINC20994556 | 0 | CC(C)(C)c1nc2c(cnn2Cc2cccc(Cl)c2)[nH]1 |
76 | Cc1ccc(cc1)N1[C@H](C2=C(C1=O)NCCN=C2c1ccccc1)c1ccc(cc1)Cl | ZINC01409666 | 0 | Cc1ccc(N2C(=O)C3=C(C(c4ccccc4)=NCCN3)[C@@H]2c2ccc(Cl)cc2)cc1 |
77 | CC(C)(C)c1ccc2c(c1)[C@H](c1ccccn1)[NH2+]CC2 | ZINC11570947 | 0 | CC(C)(C)c1ccc2c(c1)[C@H](c1ccccn1)[NH2+]CC2 |
78 | C1CCC(CC1)NC(=O)[C@@]12CC[C@H]3C[C@@H](C1)C[C@H](C3)C2 | ZINC01511583 | 0 | O=C(NC1CCCCC1)[C@]12CC[C@H]3C[C@H](C[C@H](C3)C1)C2 |
79 | CC1=C(C(=N)S[C@H]1C)c1nc(no1)CC(C)C | ZINC21516887 | 0 | CC1=C(c2nc(CC(C)C)no2)C(=N)S[C@H]1C |
80 | c1ccc2c(c1)C[C@H](c1ccccc1S2)N1CC[NH2+]CC1 | ZINC22043064 | 0 | c1ccc2c(c1)C[C@@H](N1CC[NH2+]CC1)c1ccccc1S2 |
81 | Cc1c(sc2c1c(=S)[nH]c(n2)[S-])C | ZINC19897376 | 0 | Cc1sc2nc([S-])[nH]c(=S)c2c1C |
82 | C[C@@H]1CNc2cc(ccc2O1)CN1CCCc2c1cccc2 | ZINC20191723 | 0 | C[C@@H]1CNc2cc(CN3CCCc4ccccc43)ccc2O1 |
83 | C[N@H+]1CCc2cc(c(cc2[C@@H]1Cc1ccccc1)O)Cl | ZINC12355994 | 0 | C[N@H+]1CCc2cc(Cl)c(O)cc2[C@@H]1Cc1ccccc1 |
84 | Cc1cc(c2c(c1)nc(c(c2O)C[N@H+]1CCCC[C@@H]1C)C)C | ZINC08717416 | 0 | Cc1cc(C)c2c(O)c(C[N@H+]3CCCC[C@@H]3C)c(C)nc2c1 |
85 | C[C@@]12CCc3c4ccc(cc4ccc3[C@H]1CC[C@H]2O)O | ZINC01871287 | 0 | C[C@@]12CCc3c(ccc4cc(O)ccc34)[C@H]1CC[C@H]2O |
86 | CC(C)[NH2+][C@@H]1c2cnc(nc2c2ccccc2O1)SC | ZINC31908337 | 0 | CSc1ncc2c(n1)-c1ccccc1O[C@@H]2[NH2+]C(C)C |
87 | CC(C)(C)c1ccc(cc1)[C@H]1CC2=C([C@@H](CC(=O)N2)c2c(cccc2Cl)F)C(=O)C1 | ZINC21247721 | 0 | CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2c(F)cccc2Cl)cc1 |
88 | c1ccc2c(c1)ccc1c2c2ccccc2[C@@H]2[C@H]1N2 | ZINC06118245 | 0 | c1ccc2c(c1)-c1c(ccc3ccccc13)[C@@H]1N[C@H]21 |
89 | c1cc(ccc1c1cnn(c1N)c1nc(cs1)c1ccc(cc1)Cl)F | ZINC01386151 | 0 | Nc1c(-c2ccc(F)cc2)cnn1-c1nc(-c2ccc(Cl)cc2)cs1 |
90 | Cc1cc(cc(c1)[C@H](c1ccc(s1)Br)N1CC[NH2+]CC1)C | ZINC22129082 | 0 | Cc1cc(C)cc([C@H](c2ccc(Br)s2)N2CC[NH2+]CC2)c1 |
91 | C[C@H]1CCCC[C@@H]1NC(=S)NC(=O)c1c(c2ccccc2s1)Cl | ZINC03304769 | 0 | C[C@H]1CCCC[C@@H]1NC(=S)NC(=O)c1sc2ccccc2c1Cl |
92 | C[C@H]1CCCC[C@@H]1/N=C/c1c(c2c([nH]1)ccc(c2Cl)Br)O | ZINC05611332 | 0 | C[C@H]1CCCC[C@@H]1/N=C/c1[nH]c2ccc(Br)c(Cl)c2c1O |
93 | Cc1ccc(cc1)/C=C/1\CCCC2=C1OC(=C([C@@H]2c1ccc(cc1)C)C#N)N | ZINC00705952 | 0 | Cc1ccc(/C=C2\CCCC3=C2OC(N)=C(C#N)[C@@H]3c2ccc(C)cc2)cc1 |
94 | c1cc(ccc1/N=C/c1c(n(c(=S)[nH]1)c1ccc(cc1)Cl)O)Cl | ZINC05633628 | 0 | Oc1c(/C=N/c2ccc(Cl)cc2)[nH]c(=S)n1-c1ccc(Cl)cc1 |
95 | c1ccc2c(c1)c(cc1c2CCCC1)[C@H](C[N@H+]1CCC[C@@H]2[C@@H]1CCCC2)O | ZINC04409372 | 0 | O[C@@H](C[N@H+]1CCC[C@H]2CCCC[C@@H]21)c1cc2c(c3ccccc13)CCCC2 |
96 | Cc1c([nH]c2c1cccc2C(=O)Nc1ccc(cc1)C1SCCS1)C | ZINC25673715 | 0 | Cc1[nH]c2c(C(=O)Nc3ccc(C4SCCS4)cc3)cccc2c1C |
97 | c1ccc(cc1)c1c(nc([nH]1)c1c2ccccc2ccc1O)c1ccccc1 | ZINC04613406 | 0 | Oc1ccc2ccccc2c1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 |
98 | c1ccc(c(c1)c1nc(n[nH]1)[N-]C(=O)c1cc(c(cc1Cl)Cl)F)Br | ZINC28903117 | 0 | O=C([N-]c1n[nH]c(-c2ccccc2Br)n1)c1cc(F)c(Cl)cc1Cl |
99 | c1ccc(c(c1)c1ccc(o1)[C@@H]1Nc2c(c3c(s2)CCCC3)C(=N1)O)F | ZINC04523644 | 0 | OC1=N[C@H](c2ccc(-c3ccccc3F)o2)Nc2sc3c(c21)CCCC3 |
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This dataset reports active compounds at the human androgen receptor curated from ChEMBL and decoys ligands curated by Bauer et al. (2013) as part of the Dekois dataset.
This dataset contains 2325 molecules, 1136 of which are active at the androgen receptor, and 1201 of which are decoys (property matched inactive compounds) at the androgen receptor.
This dataset can be used to train models to discriminate between small molecules that exhibit activity at the androegen receptor and those that do not. Because the decoy dataset was curated as property-matched decoys, the models trained on the datset should capture key chemical differences between active and inactive compounds. Moreover, the dataset contains roughly equal numbers of actives and decoys, which may be more generalizable than an unbalanced dataset.
One limitation of this dataset is that it only contains 2325 molecules to train, validate, and test on, which may lead to overfitting. Future work may include the augmentation of this dataset either by collecting more experimental data or by using molecular docking to generate more training samples.
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