id string | smiles string | label int64 | decoy_type string | matched_to string |
|---|---|---|---|---|
A0001 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | 1 | active | null |
A0002 | CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4ccc(N5CCN(C)CC5)cc4)cnn3c2N)cc1 | 1 | active | null |
A0003 | COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl | 1 | active | null |
A0004 | CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1 | 1 | active | null |
A0005 | Cc1ccc(C(=O)Nc2cc(C(F)(F)F)on2)cc1C#Cn1cnc2c(NC3CC3)cccc21 | 1 | active | null |
A0006 | Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 | 1 | active | null |
A0007 | Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(NCc3cccc(N)c3)nc21 | 1 | active | null |
A0008 | COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C | 1 | active | null |
A0009 | Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCOC1 | 1 | active | null |
A0010 | COc1ccc(-c2nn(C3CCC(C)C3)c3ncnc(N)c23)cc1O | 1 | active | null |
A0011 | CC(C)n1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21 | 1 | active | null |
A0012 | Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCCCC1 | 1 | active | null |
A0013 | CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1 | 1 | active | null |
A0014 | O=C1Nc2cc(-c3ccc(O)cc3)ccc2C1=Cc1ccc[nH]1 | 1 | active | null |
A0015 | NC(COc1cncc(-c2ccc3c(c2)C(=Cc2ccc[nH]2)C(=O)N3)c1)Cc1ccccc1 | 1 | active | null |
A0016 | NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1 | 1 | active | null |
A0017 | Nc1ccc(-c2csc3c(C=Cc4nc5ccccc5[nH]4)cnc(N)c23)cc1 | 1 | active | null |
A0018 | CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1 | 1 | active | null |
A0019 | Cc1cc(C)c2oc(Nc3ccc(-c4cccc(C(N)=O)c4N)cc3F)nc2c1 | 1 | active | null |
A0020 | N#Cc1ccc2nc(N)n(-c3nc(-c4ccccc4)cs3)c2c1 | 1 | active | null |
A0021 | O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F | 1 | active | null |
A0022 | Cc1cc2cc(-c3csc4c(-c5cccc(S(C)(=O)=O)c5)cnc(N)c34)ccc2[nH]1 | 1 | active | null |
A0023 | CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1 | 1 | active | null |
A0024 | COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl | 1 | active | null |
A0025 | CCNC(=O)Nc1nc2ccc(-c3ccccc3OC)cc2s1 | 1 | active | null |
A0026 | CCc1ccccc1-c1ccc2nc(NC(=O)NCCN(C)C)sc2c1 | 1 | active | null |
A0027 | ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(I)cc1 | 1 | active | null |
A0028 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCF)CC2)n1 | 1 | active | null |
A0029 | c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCCO5)c2)cc1 | 1 | active | null |
A0030 | O=C(Nc1nnc(SCc2ccc([N+](=O)[O-])cc2)s1)c1ccccc1Cl | 1 | active | null |
A0031 | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | 1 | active | null |
A0032 | CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1 | 1 | active | null |
A0033 | COc1cc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC | 1 | active | null |
A0034 | O=C(Nc1cnc2[nH]c(Cc3ccc[nH]3)cc2c1)c1ccccc1Br | 1 | active | null |
A0035 | O=C(Nc1cc2ccc(N3CCCCC3)cc2cn1)C1CC1 | 1 | active | null |
A0036 | CSCNc1cc2ccc(-c3cc(F)ccc3Cl)cc2cn1 | 1 | active | null |
A0037 | Cc1n[nH]c(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 | 1 | active | null |
A0038 | Cc1ccc(F)cc1-c1ccc2c(Cl)c(N)ncc2c1 | 1 | active | null |
A0039 | Cc1ccc(F)cc1-c1ccc2cc(Nc3cc(CO)ccn3)ncc2c1 | 1 | active | null |
A0040 | Cc1ccc(F)cc1-c1ccc2cc(Nc3cccc(=O)[nH]3)ncc2c1 | 1 | active | null |
A0041 | O=C(Nc1cc2ccc(-c3cccc4[nH]ncc34)cc2cn1)C1CC1 | 1 | active | null |
A0042 | Cc1ccncc1-c1ccc2cc(Nc3cccc(CO)n3)ncc2c1 | 1 | active | null |
A0043 | O=C(Nc1cc2ccc(NCCO)cc2cn1)C1CC1 | 1 | active | null |
A0044 | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1-c1ccc2cc(N)ncc2c1 | 1 | active | null |
A0045 | Cc1nc(-c2ccccc2Cl)cc2cnc(NC(=O)C3CC3)cc12 | 1 | active | null |
A0046 | O=C(Nc1cc2c[n+]([O-])c(-c3ccccc3Cl)cc2cn1)C1CC1 | 1 | active | null |
A0047 | Cc1ccc(F)cc1-c1cc2cnc(NC(=O)C3CC3)cc2c(-c2cnccc2C)n1 | 1 | active | null |
A0048 | Cc1ccc(CO)cc1-c1cc2cnc(NC(=O)C3CC3)cc2cn1 | 1 | active | null |
A0049 | CCc1nc2cc(NC(=O)C3CC3)ncc2cc1-c1ccccc1Cl | 1 | active | null |
A0050 | O=C(Nc1cc2ccc(-c3c(Cl)cccc3Cl)nc2cn1)C1CC1 | 1 | active | null |
A0051 | Cc1ccncc1-c1ccc2cc(NC(=O)C3CCO3)ncc2c1 | 1 | active | null |
A0052 | Cc1ccncc1-c1cc2cnc(NC(=O)C3CC3F)cc2cn1 | 1 | active | null |
A0053 | O=C(Nc1cc2cnc(-c3ccccc3OC(F)(F)F)cc2cn1)[C@@H]1C[C@@H]1F | 1 | active | null |
A0054 | Cc1ccc2[nH]ncc2c1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1 | 1 | active | null |
A0055 | Cc1ccc(NC(=O)c2ccc3c(c2)CCC3N2CCN(C)CC2)cc1Nc1nccc(-c2ccncc2)n1 | 1 | active | null |
A0056 | CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21 | 1 | active | null |
A0057 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)c(-c2cncnc2)c1 | 1 | active | null |
A0058 | CSc1nc(NCc2ccccc2F)c2cnn(CC(Cl)c3ccccc3)c2n1 | 1 | active | null |
A0059 | COCCOc1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1ccn[nH]1 | 1 | active | null |
A0060 | O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(OC2CCOCC2)c(-c2cncnc2)c1 | 1 | active | null |
A0061 | O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCNC3(CC3)C2)c(-c2cncnc2)c1 | 1 | active | null |
A0062 | Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncs1 | 1 | active | null |
A0063 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(OCCN2CCOCC2)c(-c2cncnc2)c1 | 1 | active | null |
A0064 | CO[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C[C@@H]1N | 1 | active | null |
A0065 | COc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1ccncc1 | 1 | active | null |
A0066 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(-c2cnc(OCCO)nc2)c1 | 1 | active | null |
A0067 | CN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncc(F)c1 | 1 | active | null |
A0068 | Cc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC(CO)C2)cc1F | 1 | active | null |
A0069 | Nc1ncc(-c2cncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2)cn1 | 1 | active | null |
A0070 | O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCOCC2)c(-c2ccc(CO)nc2)c1 | 1 | active | null |
A0071 | CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1 | 1 | active | null |
A0072 | O=C(Nc1ccc(SC(F)(F)F)c(F)c1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncc(F)c2)c1 | 1 | active | null |
A0073 | O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC[C@@H](O)C2)c(-c2ccn[nH]2)c1 | 1 | active | null |
A0074 | N#CC1(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)CCC1 | 1 | active | null |
A0075 | CCn1nc(C#Cc2cccc3cc(-c4cccc(C(F)(F)F)c4)ncc23)c2c(N)ncnc21 | 1 | active | null |
A0076 | Cc1ncncc1C(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1 | 1 | active | null |
A0077 | C[C@H]1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)c1cncnc1 | 1 | active | null |
A0078 | Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | 1 | active | null |
A0079 | Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N | 1 | active | null |
A0080 | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1 | 1 | active | null |
A0081 | COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1 | 1 | active | null |
A0082 | COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cnn(C)c1 | 1 | active | null |
A0083 | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1 | 1 | active | null |
A0084 | O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1cccs1 | 1 | active | null |
A0085 | Cn1cc(NC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1 | 1 | active | null |
A0086 | Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cncnc2)ccn1 | 1 | active | null |
A0087 | Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(OCCCN4CCCC4)cc3)nc12 | 1 | active | null |
A0088 | COc1cc(S(=O)(=O)F)ccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12 | 1 | active | null |
A0089 | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5cncnc54)c3)cc(C(F)(F)F)c2)cn1 | 1 | active | null |
A0090 | COc1cc(-c2n[nH]c3ncc(-c4cccc(O)c4)cc23)cc(OC)c1OC | 1 | active | null |
A0091 | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C)c(F)c2)ccn1 | 1 | active | null |
A0092 | O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2CCCC1 | 1 | active | null |
A0093 | CC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21 | 1 | active | null |
A0094 | O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)ncn2C1CC1 | 1 | active | null |
A0095 | Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)cn2c1 | 1 | active | null |
A0096 | O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cnoc2)c2c(c1)nc1n2C[C@@H](O)CC1 | 1 | active | null |
A0097 | C[C@@H]1COc2nc3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc(-c4cccnn4)c3n21 | 1 | active | null |
A0098 | Cc1ccc2[nH]cnc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)cn2c1 | 1 | active | null |
A0099 | COc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c2n1[C@H](C)CO | 1 | active | null |
A0100 | C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl | 1 | active | null |
End of preview. Expand in Data Studio
No dataset card yet
- Downloads last month
- 68