mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:391 | 65,807 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cn2ccnc12 | 5.547038 |
40002:391 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)c4nccn4c3)nn2)C(C)C)cc1 | 5.736326 |
40002:391 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)c3nccn3c2)nn1)COC | 6.009903 |
40002:391 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C)c3nccn3c2)nn1)C1CCOCC1 | 5.886475 |
40002:391 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C)c3nccn3c2)nn1 | 5.543422 |
40002:391 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)c4nccn4c3)nn2)c1 | 5.625129 |
40002:391 | 65,841 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)cn2ccnc12 | 6.125291 |
40002:391 | 65,842 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cn2ccnc12 | 5.818292 |
40002:391 | 65,843 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cn2ccnc12 | 6.207929 |
40002:391 | 65,849 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cn2ccnc12 | 5.919354 |
40002:391 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C)c5nccn5c4)nn3)C2)cc1 | 6.528542 |
40002:391 | 65,855 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cn2ccnc12 | 6.100016 |
40002:391 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)c3nccn3c2)nn1 | 5.266827 |
40002:391 | 65,860 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cn2ccnc12 | 5.655928 |
40002:391 | 65,863 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cn2ccnc12 | 5.07269 |
40002:391 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C)c5nccn5c4)nn3)COC2)c(C)c1 | 6.656252 |
40002:391 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C)c3nccn3c2)nn1)C(C)(C)C | 5.964661 |
40002:391 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)c3nccn3c2)nn1 | 5.77937 |
40002:391 | 65,872 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)cn2ccnc12 | 5.573373 |
40002:391 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C)c3nccn3c2)nn1 | 5.635358 |
40002:391 | 65,888 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cn2ccnc12 | 5.640723 |
40002:391 | 65,891 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cn2ccnc12 | 6.05637 |
40002:391 | 65,892 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cn2ccnc12 | 5.52667 |
40002:391 | 65,905 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cn2ccnc12 | 6.502181 |
40002:391 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C)c4nccn4c3)nn2)CCC1 | 6.391881 |
40002:391 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)c3nccn3c2)nn1 | 4.834911 |
40002:391 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C)c4nccn4c3)nn2)c1 | 6.207705 |
40002:391 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C)c5nccn5c4)nn3)CC2)cc1 | 5.511855 |
40002:391 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc(C)c4nccn4c3)nn1)CC(C)(C)O2 | 6.652689 |
40002:391 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C)c4nccn4c3)nn2)(OC2CCC2)CC1 | 6.152212 |
40002:391 | 65,938 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cn2ccnc12 | 5.34341 |
40002:391 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)c4nccn4c3)nn2)C2CCCCC2)c1 | 6.001486 |
40002:391 | 65,942 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)cn2ccnc12 | 6.358026 |
40002:391 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)c3nccn3c2)nn1 | 5.34942 |
40002:391 | 65,952 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cn2ccnc12 | 5.290799 |
40002:391 | 65,953 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)cn2ccnc12 | 6.271756 |
40002:391 | 65,960 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)cn2ccnc12 | 5.841235 |
40002:391 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)c4nccn4c3)nn2)c1 | 5.976321 |
40002:391 | 65,981 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cn2ccnc12 | 6.172154 |
40002:391 | 65,984 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)cn2ccnc12 | 5.367693 |
40002:391 | 65,986 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cn2ccnc12 | 6.767048 |
40002:391 | 66,002 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)cn2ccnc12 | 5.551643 |
40002:391 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)c4nccn4c3)nn2)ccc1CS(C)(=O)=O | 5.955015 |
40002:391 | 66,005 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)cn2ccnc12 | 6.603482 |
40002:391 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc(C)c3nccn3c2)nn1 | 5.926108 |
40002:391 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C)c4nccn4c3)nn2)c1C | 5.61735 |
40002:391 | 66,021 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cn2ccnc12 | 5.598516 |
40002:391 | 66,029 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cn2ccnc12 | 5.62704 |
40002:391 | 66,039 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cn2ccnc12 | 5.573676 |
40002:391 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)c4nccn4c3)nn2)CC1 | 6.455986 |
40002:394 | 65,807 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.486013 |
40002:394 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4cc3C)nn2)C(C)C)cc1 | 5.601323 |
40002:394 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3cc2C)nn1)COC | 5.830388 |
40002:394 | 65,828 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 6.265516 |
40002:394 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3cc2C)nn1 | 5.415321 |
40002:394 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4cc3C)nn2)c1 | 5.386066 |
40002:394 | 65,841 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 6.079972 |
40002:394 | 65,842 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.890721 |
40002:394 | 65,843 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 6.138212 |
40002:394 | 65,849 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.932606 |
40002:394 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cn5ccnc5cc4C)nn3)C2)cc1 | 6.336384 |
40002:394 | 65,855 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 6.135547 |
40002:394 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3cc2C)nn1 | 5.195542 |
40002:394 | 65,860 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.602293 |
40002:394 | 65,863 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 5.144989 |
40002:394 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cn5ccnc5cc4C)nn3)COC2)c(C)c1 | 6.442376 |
40002:394 | 65,867 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 6.361513 |
40002:394 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3cc2C)nn1 | 5.649651 |
40002:394 | 65,872 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.619931 |
40002:394 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3cc2C)nn1 | 5.489286 |
40002:394 | 65,888 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.557432 |
40002:394 | 65,891 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 6.110943 |
40002:394 | 65,892 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 5.302068 |
40002:394 | 65,905 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.377508 |
40002:394 | 65,917 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 6.492089 |
40002:394 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3cc2C)nn1 | 4.703793 |
40002:394 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4cc3C)nn2)c1 | 6.058721 |
40002:394 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cn5ccnc5cc4C)nn3)CC2)cc1 | 5.277462 |
40002:394 | 65,931 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.79243 |
40002:394 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4cc3C)nn2)(OC2CCC2)CC1 | 5.993481 |
40002:394 | 65,938 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.063769 |
40002:394 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4cc3C)nn2)C2CCCCC2)c1 | 5.848219 |
40002:394 | 65,942 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 6.263413 |
40002:394 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cn3ccnc3cc2C)nn1 | 5.207752 |
40002:394 | 65,952 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.184748 |
40002:394 | 65,953 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 6.274014 |
40002:394 | 65,960 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.578093 |
40002:394 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4cc3C)nn2)c1 | 5.798942 |
40002:394 | 65,981 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 6.21391 |
40002:394 | 65,984 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.364745 |
40002:394 | 65,986 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.638638 |
40002:394 | 66,002 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.305355 |
40002:394 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4cc3C)nn2)ccc1CS(C)(=O)=O | 5.752801 |
40002:394 | 66,005 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 6.471188 |
40002:394 | 66,010 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 6.099718 |
40002:394 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4cc3C)nn2)c1C | 5.505232 |
40002:394 | 66,021 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.437753 |
40002:394 | 66,029 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.730817 |
40002:394 | 66,039 | Cc1cc2nccn2cc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.393735 |
40002:394 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cn4ccnc4cc3C)nn2)CC1 | 6.352443 |
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