mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1156 | 65,807 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.295528 |
40002:1156 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3nccn3CC)nn2)C(C)C)cc1 | 5.327387 |
40002:1156 | 65,822 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC(C)(CC)COC)nn1 | 5.248084 |
40002:1156 | 65,828 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 5.881479 |
40002:1156 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2nccn2CC)nn1 | 5.163466 |
40002:1156 | 65,835 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)Nc2cc(OC)ccc2Sc2ccccc2)nn1 | 5.493639 |
40002:1156 | 65,841 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.697024 |
40002:1156 | 65,842 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.674323 |
40002:1156 | 65,843 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.733697 |
40002:1156 | 65,849 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.531316 |
40002:1156 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4nccn4CC)nn3)C2)cc1 | 6.138764 |
40002:1156 | 65,855 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.722464 |
40002:1156 | 65,858 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)Nc2cc(S(F)(F)(F)(F)F)ccc2OC)nn1 | 5.204702 |
40002:1156 | 65,860 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.360969 |
40002:1156 | 65,863 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.760828 |
40002:1156 | 65,866 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NC(C)C2(c3c(C)cc(C)cc3C)COC2)nn1 | 6.248729 |
40002:1156 | 65,867 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 5.937364 |
40002:1156 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2nccn2CC)nn1 | 5.553922 |
40002:1156 | 65,872 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.131392 |
40002:1156 | 65,873 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NC2CCCOc3cc(OC)ccc32)nn1 | 5.578912 |
40002:1156 | 65,888 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.199372 |
40002:1156 | 65,891 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.973724 |
40002:1156 | 65,892 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.841649 |
40002:1156 | 65,905 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.914143 |
40002:1156 | 65,917 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 6.40954 |
40002:1156 | 65,918 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2OC)nn1 | 4.690009 |
40002:1156 | 65,919 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCCC2CC2c2cc(C)cs2)nn1 | 6.217591 |
40002:1156 | 65,920 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(OC)cc3)CC2)nn1 | 5.57519 |
40002:1156 | 65,931 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.533918 |
40002:1156 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3nccn3CC)nn2)(OC2CCC2)CC1 | 5.899512 |
40002:1156 | 65,938 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 4.877671 |
40002:1156 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3nccn3CC)nn2)C2CCCCC2)c1 | 5.476758 |
40002:1156 | 65,942 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 6.051171 |
40002:1156 | 65,947 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC(F)(F)c2ccccc2SC)nn1 | 5.060621 |
40002:1156 | 65,952 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 4.829982 |
40002:1156 | 65,953 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.874889 |
40002:1156 | 65,960 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.108553 |
40002:1156 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3nccn3CC)nn2)c1 | 5.512047 |
40002:1156 | 65,981 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.713588 |
40002:1156 | 65,984 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.077037 |
40002:1156 | 65,986 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.206585 |
40002:1156 | 66,002 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.011483 |
40002:1156 | 66,004 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(CS(C)(=O)=O)c(OC)c2)nn1 | 6.016994 |
40002:1156 | 66,005 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 6.077404 |
40002:1156 | 66,010 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.748704 |
40002:1156 | 66,011 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)c2cccc(OC)c2C)nn1 | 5.165144 |
40002:1156 | 66,021 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.205308 |
40002:1156 | 66,029 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.43054 |
40002:1156 | 66,039 | CCn1ccnc1-c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.909351 |
40002:1156 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3nccn3CC)nn2)CC1 | 6.17796 |
40002:1167 | 65,807 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)nc12 | 5.259244 |
40002:1167 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn4cccc(C)c4n3)nn2)C(C)C)cc1 | 5.746837 |
40002:1167 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cn3cccc(C)c3n2)nn1)COC | 5.919807 |
40002:1167 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cn3cccc(C)c3n2)nn1)C1CCOCC1 | 5.74585 |
40002:1167 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cn3cccc(C)c3n2)nn1 | 5.537646 |
40002:1167 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cn4cccc(C)c4n3)nn2)c1 | 5.475906 |
40002:1167 | 65,841 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)nc12 | 5.872314 |
40002:1167 | 65,842 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)nc12 | 5.61585 |
40002:1167 | 65,843 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)nc12 | 5.937904 |
40002:1167 | 65,849 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)nc12 | 5.692469 |
40002:1167 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cn5cccc(C)c5n4)nn3)C2)cc1 | 6.566316 |
40002:1167 | 65,855 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)nc12 | 5.797211 |
40002:1167 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cn3cccc(C)c3n2)nn1 | 5.221654 |
40002:1167 | 65,860 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)nc12 | 5.514798 |
40002:1167 | 65,863 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)nc12 | 4.898619 |
40002:1167 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cn5cccc(C)c5n4)nn3)COC2)c(C)c1 | 6.588122 |
40002:1167 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cn3cccc(C)c3n2)nn1)C(C)(C)C | 5.777993 |
40002:1167 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cn3cccc(C)c3n2)nn1 | 5.701788 |
40002:1167 | 65,872 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCc4ccccc4CC(C)C)nn3)nc12 | 5.482945 |
40002:1167 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cn3cccc(C)c3n2)nn1 | 5.465986 |
40002:1167 | 65,888 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)nc12 | 5.163544 |
40002:1167 | 65,891 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)nc12 | 5.704442 |
40002:1167 | 65,892 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)nc12 | 5.106105 |
40002:1167 | 65,905 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)nc12 | 6.167147 |
40002:1167 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cn4cccc(C)c4n3)nn2)CCC1 | 6.391752 |
40002:1167 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cn3cccc(C)c3n2)nn1 | 4.807249 |
40002:1167 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cn4cccc(C)c4n3)nn2)c1 | 6.072685 |
40002:1167 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cn5cccc(C)c5n4)nn3)CC2)cc1 | 5.387603 |
40002:1167 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cn4cccc(C)c4n3)nn1)CC(C)(C)O2 | 6.636471 |
40002:1167 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cn4cccc(C)c4n3)nn2)(OC2CCC2)CC1 | 5.995706 |
40002:1167 | 65,938 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)nc12 | 4.892567 |
40002:1167 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cn4cccc(C)c4n3)nn2)C2CCCCC2)c1 | 5.91656 |
40002:1167 | 65,942 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NC(Cc4ccsc4)C4CCC(C)CC4)nn3)nc12 | 6.041134 |
40002:1167 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cn3cccc(C)c3n2)nn1 | 5.295727 |
40002:1167 | 65,952 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)nc12 | 4.887163 |
40002:1167 | 65,953 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](CC(C)C)c4csc5ccccc45)nn3)nc12 | 6.008206 |
40002:1167 | 65,960 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CCC(C)C)CCCOC4)nn3)nc12 | 5.455389 |
40002:1167 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cn4cccc(C)c4n3)nn2)c1 | 5.887013 |
40002:1167 | 65,981 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)nc12 | 5.989539 |
40002:1167 | 65,984 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCCc4ccc(OC(C)C)cc4)nn3)nc12 | 5.220121 |
40002:1167 | 65,986 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)nc12 | 6.533609 |
40002:1167 | 66,002 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CCCOC4C(C)C)nn3)nc12 | 5.225213 |
40002:1167 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cn4cccc(C)c4n3)nn2)ccc1CS(C)(=O)=O | 5.663581 |
40002:1167 | 66,005 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](CC(C)C)c4ccc5c(c4)OCCO5)nn3)nc12 | 6.39662 |
40002:1167 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cn3cccc(C)c3n2)nn1 | 5.783797 |
40002:1167 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cn4cccc(C)c4n3)nn2)c1C | 5.418953 |
40002:1167 | 66,021 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)nc12 | 5.243179 |
40002:1167 | 66,029 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)nc12 | 5.300487 |
40002:1167 | 66,039 | Cc1cccn2cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)nc12 | 5.152407 |
40002:1167 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cn4cccc(C)c4n3)nn2)CC1 | 6.403965 |
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