p1
stringlengths 12
119
| p2
stringlengths 12
119
| Scaffold
stringlengths 2
69
| similarity
float64 0.5
1
|
|---|---|---|---|
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | Cc1nnc2nc3ccccc3n2c1O | No | 0.720416 |
Oc1c(-c2ccsc2)nnc2nc3ccccc3n12 | Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | No | 0.866925 |
Oc1c(-c2ccco2)nnc2nc3ccccc3n12 | Cc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | No | 0.828996 |
Cc1ccc(-c2nnc3nc4ccccc4n3c2O)s1 | Oc1c(-c2ccc(Cl)cc2)nnc2nc3ccccc3n12 | No | 0.809124 |
O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1 | CCCCC/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1 | No | 0.648421 |
Cc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | Oc1c(-c2ccsc2)nnc2nc3ccccc3n12 | No | 0.873057 |
CN(C)CC1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccccc3)cc2)C1=O | Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCCCC3=O)cc2)cc1 | No | 0.767535 |
O=C(CCc1ccccc1)Oc1ccc(/C=C2\CCCCC2=O)cc1 | Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCCCC3=O)cc2)cc1 | No | 0.74569 |
Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCCC(CN(C)C)C3=O)cc2)cc1 | Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCCCC3=O)cc2)cc1 | No | 0.779559 |
O=C(/C=C/c1ccccc1)Oc1ccc(/C=C2\CCCCC2=O)cc1 | Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCCCC3=O)cc2)cc1 | No | 0.982005 |
Cc1ccc(-c2nnc3nc4ccccc4n3c2O)s1 | Oc1c(-c2ccsc2)nnc2nc3ccccc3n12 | No | 0.802367 |
Oc1c(-c2ccc(Cl)cc2)nnc2nc3ccccc3n12 | Oc1c(-c2ccsc2)nnc2nc3ccccc3n12 | No | 0.866324 |
Cn1c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nnc12 | Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12 | No | 0.89158 |
O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(/C=C2\CCCCC2=O)cc1 | Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCCCC3=O)cc2)cc1 | No | 0.924939 |
Cn1c2ccccc2n2c(=O)c(-c3ccccc3)nnc12 | Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12 | No | 0.900817 |
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | Cc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | No | 0.939189 |
Oc1c(-c2ccco2)nnc2nc3ccccc3n12 | Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12 | No | 0.788117 |
Cn1c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nnc12 | COc1ccc(-c2nnc3n(C)c4ccccc4n3c2=O)cc1 | No | 0.961538 |
Cn1c2ccccc2n2c(=O)c(-c3ccccc3)nnc12 | COc1ccc(-c2nnc3n(C)c4ccccc4n3c2=O)cc1 | No | 0.969623 |
Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12 | COc1ccc(-c2nnc3n(C)c4ccccc4n3c2=O)cc1 | No | 0.885975 |
COc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCCCC3=O)cc2)cc1 | Cc1ccc(/C=C/C(=O)Oc2ccc(/C=C3\CCCCC3=O)cc2)cc1 | No | 0.982005 |
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1OC | Oc1c(-c2ccsc2)nnc2nc3ccccc3n12 | No | 0.834356 |
Oc1c(-c2cccs2)nnc2nc3ccccc3n12 | Cn1c2ccccc2n2c(=O)c(-c3cccs3)nnc12 | No | 0.776906 |
Oc1c(-c2cccs2)nnc2nc3ccccc3n12 | Cc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | No | 0.840452 |
Cn1c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nnc12 | Oc1c(-c2ccc(Cl)cc2)nnc2nc3ccccc3n12 | No | 0.765318 |
Oc1c(-c2cccs2)nnc2nc3ccccc3n12 | Oc1c(-c2ccc(Cl)cc2)nnc2nc3ccccc3n12 | No | 0.836454 |
Oc1c(-c2ccco2)nnc2nc3ccccc3n12 | Oc1c(-c2ccc(Cl)cc2)nnc2nc3ccccc3n12 | No | 0.825123 |
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1OC | Oc1c(-c2ccc(Cl)cc2)nnc2nc3ccccc3n12 | No | 0.905928 |
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | COc1ccc(-c2nnc3n(C)c4ccccc4n3c2=O)cc1 | No | 0.772936 |
Oc1c(-c2ccc(Cl)cc2)nnc2nc3ccccc3n12 | Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | No | 0.949523 |
Cn1c2ccccc2n2c(=O)c(-c3ccco3)nnc12 | Cn1c2ccccc2n2c(=O)c(-c3cccs3)nnc12 | No | 0.889773 |
Cc1ccc(-c2nnc3nc4ccccc4n3c2O)s1 | Oc1c(-c2ccccc2)nnc2nc3ccccc3n12 | No | 0.816401 |
Cc1ccccc1[C@H](Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.917058 |
N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1C(F)(F)F | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.819346 |
Cc1ccccc1C(Oc1cc(OCc2cccc3c2OCO3)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.804167 |
Cc1ccccc1[C@H](Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.886154 |
Cc1ccccc1[C@H](Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.841874 |
N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1OC(C(=O)O)c1ccccc1 | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.76652 |
Cc1ccccc1C(Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)ccc1C#N)C(=O)O | No | 0.784741 |
Cc1ccccc1[C@H](Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)ccc1C#N)C(=O)O | No | 0.806094 |
N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1C(F)(F)F | Cc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)ccc1C#N)C(=O)O | No | 0.777487 |
Cc1ccccc1C(Oc1cc(OCc2cccc3c2OCO3)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)ccc1C#N)C(=O)O | No | 0.763124 |
Cc1ccccc1[C@H](Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)ccc1C#N)C(=O)O | No | 0.777926 |
Cc1ccccc1C(Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.867982 |
Cc1ccccc1C(Oc1cc(OCc2cncs2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.843251 |
N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1 | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.778116 |
COc1cc(COc2ccc(C#N)c(OC(C(=O)O)c3ccccc3C)c2)cc(OC)c1OC | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.857143 |
Cc1ccccc1C(Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.886154 |
Cc1ccccc1C(Oc1cc(OCc2ccoc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.85994 |
N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1F | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.757703 |
COc1ccccc1C(Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.736188 |
Cc1ccccc1C(Oc1cc(OCc2cccc3c2OCO3)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.802778 |
Cc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.791667 |
Oc1c(-c2cccs2)nnc2nc3ccccc3n12 | Cc1ccc(-c2nnc3nc4ccccc4n3c2O)s1 | No | 0.954373 |
Oc1cnnc2nc3ccccc3n12 | Oc1c(-c2ccco2)nnc2nc3ccccc3n12 | No | 0.67801 |
N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1OC(C(=O)O)c1ccccc1 | N#Cc1ccc(OCc2ccnnc2)cc1OC(C(=O)O)c1ccccc1Cl | No | 0.747475 |
Cc1ccccc1C(Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.87234 |
COc1ccccc1C(Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.734807 |
N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1F | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.748954 |
Cc1ccccc1C(Oc1cc(OCc2ccoc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.864048 |
COc1ccc(-c2nnc3n(C)c4ccccc4n3c2=O)cc1 | Cn1c2ccccc2n2c(=O)c(-c3cccs3)nnc12 | No | 0.893593 |
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | Oc1c(-c2ccccc2)nnc2nc3ccccc3n12 | No | 0.961272 |
Oc1c(-c2cccs2)nnc2nc3ccccc3n12 | Oc1c(-c2ccccc2)nnc2nc3ccccc3n12 | No | 0.851662 |
Cn1c2ccccc2n2c(=O)c(-c3ccccc3)nnc12 | Oc1c(-c2ccccc2)nnc2nc3ccccc3n12 | No | 0.748244 |
Oc1c(-c2ccco2)nnc2nc3ccccc3n12 | Oc1c(-c2ccccc2)nnc2nc3ccccc3n12 | No | 0.832915 |
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1OC | Oc1c(-c2ccccc2)nnc2nc3ccccc3n12 | No | 0.913272 |
Oc1c(-c2ccc(Cl)cc2)nnc2nc3ccccc3n12 | Oc1c(-c2ccccc2)nnc2nc3ccccc3n12 | No | 0.967967 |
Cc1ccc(-c2nnc3nc4ccccc4n3c2O)s1 | Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | No | 0.811594 |
Cc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | Oc1c(-c2ccccc2)nnc2nc3ccccc3n12 | No | 0.976124 |
Oc1c(-c2ccsc2)nnc2nc3ccccc3n12 | Oc1c(-c2ccccc2)nnc2nc3ccccc3n12 | No | 0.885224 |
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | No | 0.983402 |
Oc1c(-c2cccs2)nnc2nc3ccccc3n12 | Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | No | 0.846154 |
Oc1c(-c2ccco2)nnc2nc3ccccc3n12 | Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | No | 0.818742 |
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1OC | Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | No | 0.934297 |
COc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1 | Oc1c(-c2ccc(Cl)cc2)nnc2nc3ccccc3n12 | No | 0.939435 |
Oc1c(-c2ccco2)nnc2nc3ccccc3n12 | Cc1ccc(-c2nnc3nc4ccccc4n3c2O)s1 | No | 0.812135 |
CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC | COc1cc2ncc(C#N)c(Nc3cccc(Br)c3C)c2cc1OC | No | 0.945833 |
COc1cc(COc2ccc(C#N)c(OC(C(=O)O)c3ccccc3C)c2)cc(OC)c1OC | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.844675 |
Cc1ccccc1[C@H](Oc1cc(OCc2ccc3c(c2)OCO3)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.848752 |
Cc1ccccc1C(Oc1cc(OCc2ccc3ncoc3c2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.793011 |
Cc1ccccc1C(Oc1cc(OCc2cncs2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.847162 |
N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1OC(C(=O)O)c1ccccc1 | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.759883 |
N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1 | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.7739 |
Cc1ccccc1C(Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O | Cc1ccccc1C(Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O | No | 0.917058 |
N#Cc1ccc(OCc2ccsc2)cc1OC(C(=O)O)c1ccccc1C(F)(F)F | Cc1ccccc1C(Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O | No | 0.820768 |
COc1cc2ncc(C#N)c(Nc3ccc(C(C)C)cc3)c2cc1OC | COc1cc2ncc(C#N)c(Nc3cccc(N)c3)c2cc1OC | No | 0.940922 |
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC | COc1cc2ncc(C#N)c(Nc3cccc(N)c3)c2cc1OC | No | 0.657253 |
O=C1[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1C/C=C/c1ccccc1 | CC(C)=CCN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1c[nH]c2ccccc12 | No | 0.963303 |
O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)[C@@H]2CCCN12 | CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 | No | 0.913133 |
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1O | COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1O | No | 0.977683 |
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1O | COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1O | No | 1 |
O=C1[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N1C/C=C/c1ccccc1 | COc1cc(CN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2Cc2c[nH]c3ccccc23)cc(OC)c1O | No | 0.855634 |
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1O | COc1cc(CN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2Cc2c[nH]c3ccccc23)cc(OC)c1O | No | 0.878852 |
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1O | COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1O | No | 1 |
O=C1[C@H](Cc2c[nH]c3ccccc23)N(Cc2ccccc2)C(=O)[C@@H]2CCCN12 | COc1cc(CN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2Cc2c[nH]c3ccccc23)cc(OC)c1O | No | 0.943168 |
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1O | COc1cc(CN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2Cc2c[nH]c3ccccc23)cc(OC)c1O | No | 0.878852 |
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1OC | COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1O | No | 0.974576 |
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1OC | COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1O | No | 0.974576 |
COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1OC | COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1O | No | 0.99675 |
COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1OC | COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)NCC(=O)N32)cc(OC)c1O | No | 0.99675 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.