mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:458 | 65,807 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)cc(C(F)(F)F)nc12 | 5.284596 |
40002:458 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn2)C(C)C)cc1 | 5.327226 |
40002:458 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3c(C)cccc23)nn1)COC | 5.329576 |
40002:458 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3c(C)cccc23)nn1)C1CCOCC1 | 5.546048 |
40002:458 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3c(C)cccc23)nn1 | 5.314054 |
40002:458 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn2)c1 | 5.458163 |
40002:458 | 65,841 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)cc(C(F)(F)F)nc12 | 5.298047 |
40002:458 | 65,842 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)cc(C(F)(F)F)nc12 | 5.381393 |
40002:458 | 65,843 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)cc(C(F)(F)F)nc12 | 5.580704 |
40002:458 | 65,849 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)cc(C(F)(F)F)nc12 | 5.336859 |
40002:458 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)nc5c(C)cccc45)nn3)C2)cc1 | 6.001962 |
40002:458 | 65,855 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)cc(C(F)(F)F)nc12 | 5.280532 |
40002:458 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3c(C)cccc23)nn1 | 5.126481 |
40002:458 | 65,860 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)cc(C(F)(F)F)nc12 | 5.55526 |
40002:458 | 65,863 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)cc(C(F)(F)F)nc12 | 4.716899 |
40002:458 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)nc5c(C)cccc45)nn3)COC2)c(C)c1 | 6.427405 |
40002:458 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3c(C)cccc23)nn1)C(C)(C)C | 5.415149 |
40002:458 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3c(C)cccc23)nn1 | 5.712992 |
40002:458 | 65,872 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCc4ccccc4CC(C)C)nn3)cc(C(F)(F)F)nc12 | 5.040623 |
40002:458 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3c(C)cccc23)nn1 | 5.453615 |
40002:458 | 65,888 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)cc(C(F)(F)F)nc12 | 5.269647 |
40002:458 | 65,891 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)cc(C(F)(F)F)nc12 | 5.342117 |
40002:458 | 65,892 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)cc(C(F)(F)F)nc12 | 5.332497 |
40002:458 | 65,905 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)cc(C(F)(F)F)nc12 | 5.523279 |
40002:458 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn2)CCC1 | 5.793323 |
40002:458 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3c(C)cccc23)nn1 | 5.176114 |
40002:458 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn2)c1 | 5.729594 |
40002:458 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)nc5c(C)cccc45)nn3)CC2)cc1 | 5.253057 |
40002:458 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn1)CC(C)(C)O2 | 6.115706 |
40002:458 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn2)(OC2CCC2)CC1 | 5.918088 |
40002:458 | 65,938 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)cc(C(F)(F)F)nc12 | 5.091859 |
40002:458 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn2)C2CCCCC2)c1 | 5.496645 |
40002:458 | 65,942 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NC(Cc4ccsc4)C4CCC(C)CC4)nn3)cc(C(F)(F)F)nc12 | 5.820223 |
40002:458 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3c(C)cccc23)nn1 | 5.331501 |
40002:458 | 65,952 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)cc(C(F)(F)F)nc12 | 5.170414 |
40002:458 | 65,953 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](CC(C)C)c4csc5ccccc45)nn3)cc(C(F)(F)F)nc12 | 5.435767 |
40002:458 | 65,960 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CCC(C)C)CCCOC4)nn3)cc(C(F)(F)F)nc12 | 5.32352 |
40002:458 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn2)c1 | 5.380864 |
40002:458 | 65,981 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)cc(C(F)(F)F)nc12 | 5.358862 |
40002:458 | 65,984 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCc4ccc(OC(C)C)cc4)nn3)cc(C(F)(F)F)nc12 | 4.985011 |
40002:458 | 65,986 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)cc(C(F)(F)F)nc12 | 5.954478 |
40002:458 | 66,002 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CCCOC4C(C)C)nn3)cc(C(F)(F)F)nc12 | 5.241159 |
40002:458 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn2)ccc1CS(C)(=O)=O | 5.740439 |
40002:458 | 66,005 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](CC(C)C)c4ccc5c(c4)OCCO5)nn3)cc(C(F)(F)F)nc12 | 5.821685 |
40002:458 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3c(C)cccc23)nn1 | 5.634507 |
40002:458 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn2)c1C | 5.349016 |
40002:458 | 66,021 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)cc(C(F)(F)F)nc12 | 5.531622 |
40002:458 | 66,029 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)cc(C(F)(F)F)nc12 | 5.257013 |
40002:458 | 66,039 | Cc1cccc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)cc(C(F)(F)F)nc12 | 5.320371 |
40002:458 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4c(C)cccc34)nn2)CC1 | 5.817975 |
40002:460 | 65,807 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)c2c1 | 5.179992 |
40002:460 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(C)cc34)nn2)C(C)C)cc1 | 5.314406 |
40002:460 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(C)cc23)nn1)COC | 5.301938 |
40002:460 | 65,828 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](c4sccc4C)C4CCOCC4)nn3)c2c1 | 5.634627 |
40002:460 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(C)cc23)nn1 | 5.307341 |
40002:460 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(C)cc34)nn2)c1 | 5.448415 |
40002:460 | 65,841 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)c2c1 | 5.276211 |
40002:460 | 65,842 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)c2c1 | 5.30649 |
40002:460 | 65,843 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)c2c1 | 5.47984 |
40002:460 | 65,849 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)c2c1 | 5.22453 |
40002:460 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)nc5ccc(C)cc45)nn3)C2)cc1 | 5.996072 |
40002:460 | 65,855 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)c2c1 | 5.329934 |
40002:460 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(C)cc23)nn1 | 5.158454 |
40002:460 | 65,860 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)c2c1 | 5.624397 |
40002:460 | 65,863 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)c2c1 | 4.768827 |
40002:460 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)nc5ccc(C)cc45)nn3)COC2)c(C)c1 | 6.34003 |
40002:460 | 65,867 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4sccc4C)C(C)(C)C)nn3)c2c1 | 5.687411 |
40002:460 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(C)cc23)nn1 | 5.619792 |
40002:460 | 65,872 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCc4ccccc4CC(C)C)nn3)c2c1 | 5.121412 |
40002:460 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(C)cc23)nn1 | 5.474805 |
40002:460 | 65,888 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)c2c1 | 5.269734 |
40002:460 | 65,891 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)c2c1 | 5.321649 |
40002:460 | 65,892 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)c2c1 | 5.23793 |
40002:460 | 65,905 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)c2c1 | 5.453558 |
40002:460 | 65,917 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(c5ccc(C(C)(C)C)cc5C)CCC4)nn3)c2c1 | 5.880849 |
40002:460 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(C)cc23)nn1 | 5.235342 |
40002:460 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(C)cc34)nn2)c1 | 5.712186 |
40002:460 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)nc5ccc(C)cc45)nn3)CC2)cc1 | 5.248406 |
40002:460 | 65,931 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC(C)c4cc5c(cc4C)OC(C)(C)C5)nn3)c2c1 | 6.260978 |
40002:460 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(C)cc34)nn2)(OC2CCC2)CC1 | 5.887853 |
40002:460 | 65,938 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)c2c1 | 5.085464 |
40002:460 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(C)cc34)nn2)C2CCCCC2)c1 | 5.50057 |
40002:460 | 65,942 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NC(Cc4ccsc4)C4CCC(C)CC4)nn3)c2c1 | 5.813627 |
40002:460 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)nc3ccc(C)cc23)nn1 | 5.340755 |
40002:460 | 65,952 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)c2c1 | 5.146332 |
40002:460 | 65,953 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](CC(C)C)c4csc5ccccc45)nn3)c2c1 | 5.467059 |
40002:460 | 65,960 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CCC(C)C)CCCOC4)nn3)c2c1 | 5.367689 |
40002:460 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(C)cc34)nn2)c1 | 5.331814 |
40002:460 | 65,981 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)c2c1 | 5.463496 |
40002:460 | 65,984 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCCc4ccc(OC(C)C)cc4)nn3)c2c1 | 5.086481 |
40002:460 | 65,986 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)c2c1 | 5.997942 |
40002:460 | 66,002 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CCCOC4C(C)C)nn3)c2c1 | 5.248791 |
40002:460 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(C)cc34)nn2)ccc1CS(C)(=O)=O | 5.630068 |
40002:460 | 66,005 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](CC(C)C)c4ccc5c(c4)OCCO5)nn3)c2c1 | 5.7522 |
40002:460 | 66,010 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5c(C)ccc(C)c54)nn3)c2c1 | 5.499266 |
40002:460 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(C)cc34)nn2)c1C | 5.285345 |
40002:460 | 66,021 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)c2c1 | 5.571795 |
40002:460 | 66,029 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)c2c1 | 5.264896 |
40002:460 | 66,039 | Cc1ccc2nc(C(F)(F)F)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)c2c1 | 5.294997 |
40002:460 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)nc4ccc(C)cc34)nn2)CC1 | 5.787534 |
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