mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:879 | 65,807 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.476363 |
40002:879 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(CC)CC)nn2)C(C)C)cc1 | 5.080617 |
40002:879 | 65,822 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC(C)(CC)COC)nn1 | 5.362138 |
40002:879 | 65,828 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 5.942809 |
40002:879 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(CC)CC)nn1 | 5.115252 |
40002:879 | 65,835 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)Nc2cc(OC)ccc2Sc2ccccc2)nn1 | 5.941633 |
40002:879 | 65,841 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.714927 |
40002:879 | 65,842 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.891202 |
40002:879 | 65,843 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.621948 |
40002:879 | 65,849 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.830848 |
40002:879 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(CC)CC)nn3)C2)cc1 | 5.649369 |
40002:879 | 65,855 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.642425 |
40002:879 | 65,858 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)Nc2cc(S(F)(F)(F)(F)F)ccc2OC)nn1 | 5.140133 |
40002:879 | 65,860 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.496557 |
40002:879 | 65,863 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.855921 |
40002:879 | 65,866 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NC(C)C2(c3c(C)cc(C)cc3C)COC2)nn1 | 6.256437 |
40002:879 | 65,867 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 5.815846 |
40002:879 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(CC)CC)nn1 | 5.473445 |
40002:879 | 65,872 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.408095 |
40002:879 | 65,873 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NC2CCCOc3cc(OC)ccc32)nn1 | 5.873704 |
40002:879 | 65,888 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.315286 |
40002:879 | 65,891 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 6.037644 |
40002:879 | 65,892 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.937898 |
40002:879 | 65,905 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 6.049257 |
40002:879 | 65,917 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 6.181766 |
40002:879 | 65,918 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2OC)nn1 | 4.89299 |
40002:879 | 65,919 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCCC2CC2c2cc(C)cs2)nn1 | 6.356691 |
40002:879 | 65,920 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(OC)cc3)CC2)nn1 | 5.758611 |
40002:879 | 65,931 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.340633 |
40002:879 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(CC)CC)nn2)(OC2CCC2)CC1 | 5.39267 |
40002:879 | 65,938 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.034621 |
40002:879 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(CC)CC)nn2)C2CCCCC2)c1 | 5.211468 |
40002:879 | 65,942 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 6.199359 |
40002:879 | 65,947 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC(F)(F)c2ccccc2SC)nn1 | 5.236741 |
40002:879 | 65,952 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.035662 |
40002:879 | 65,953 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.898974 |
40002:879 | 65,960 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 5.133175 |
40002:879 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(CC)CC)nn2)c1 | 5.194761 |
40002:879 | 65,981 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.858407 |
40002:879 | 65,984 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.355039 |
40002:879 | 65,986 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 6.17696 |
40002:879 | 66,002 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.282601 |
40002:879 | 66,004 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(CS(C)(=O)=O)c(OC)c2)nn1 | 6.296769 |
40002:879 | 66,005 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 6.018011 |
40002:879 | 66,010 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.892345 |
40002:879 | 66,011 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)c2cccc(OC)c2C)nn1 | 5.875898 |
40002:879 | 66,021 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.34717 |
40002:879 | 66,029 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.546121 |
40002:879 | 66,039 | CCC(CC)c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.159132 |
40002:879 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(CC)CC)nn2)CC1 | 5.787238 |
40002:881 | 65,807 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1 | 5.434761 |
40002:881 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cc(F)c3)nn2)C(C)C)cc1 | 5.233273 |
40002:881 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)cc(F)c2)nn1)COC | 5.502478 |
40002:881 | 65,828 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c1 | 5.999563 |
40002:881 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C)cc(F)c2)nn1 | 5.224426 |
40002:881 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cc(F)c3)nn2)c1 | 5.139035 |
40002:881 | 65,841 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c1 | 5.689697 |
40002:881 | 65,842 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1 | 5.636164 |
40002:881 | 65,843 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1 | 5.836845 |
40002:881 | 65,849 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1 | 5.603715 |
40002:881 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C)cc(F)c4)nn3)C2)cc1 | 6.079208 |
40002:881 | 65,855 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1 | 5.809454 |
40002:881 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)cc(F)c2)nn1 | 5.043785 |
40002:881 | 65,860 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1 | 5.749747 |
40002:881 | 65,863 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1 | 4.669715 |
40002:881 | 65,866 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)c1 | 6.332191 |
40002:881 | 65,867 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c1 | 6.075204 |
40002:881 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)cc(F)c2)nn1 | 5.332399 |
40002:881 | 65,872 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c1 | 5.363164 |
40002:881 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C)cc(F)c2)nn1 | 5.142609 |
40002:881 | 65,888 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1 | 5.484239 |
40002:881 | 65,891 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1 | 5.472546 |
40002:881 | 65,892 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1 | 5.421317 |
40002:881 | 65,905 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1 | 5.99856 |
40002:881 | 65,917 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c1 | 6.341136 |
40002:881 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)cc(F)c2)nn1 | 4.543843 |
40002:881 | 65,919 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)c1 | 6.244346 |
40002:881 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C)cc(F)c4)nn3)CC2)cc1 | 4.77922 |
40002:881 | 65,931 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c1 | 6.694048 |
40002:881 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C)cc(F)c3)nn2)(OC2CCC2)CC1 | 5.88058 |
40002:881 | 65,938 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1 | 5.303357 |
40002:881 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cc(F)c3)nn2)C2CCCCC2)c1 | 5.483825 |
40002:881 | 65,942 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c1 | 6.130391 |
40002:881 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)cc(F)c2)nn1 | 5.033771 |
40002:881 | 65,952 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1 | 5.169793 |
40002:881 | 65,953 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c1 | 6.026207 |
40002:881 | 65,960 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c1 | 5.81373 |
40002:881 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cc(F)c3)nn2)c1 | 5.3781 |
40002:881 | 65,981 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1 | 5.743424 |
40002:881 | 65,984 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c1 | 5.260354 |
40002:881 | 65,986 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1 | 6.847436 |
40002:881 | 66,002 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c1 | 5.491265 |
40002:881 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cc(F)c3)nn2)ccc1CS(C)(=O)=O | 5.560518 |
40002:881 | 66,005 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c1 | 6.450456 |
40002:881 | 66,010 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c1 | 5.893702 |
40002:881 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cc(F)c3)nn2)c1C | 5.139544 |
40002:881 | 66,021 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1 | 5.77596 |
40002:881 | 66,029 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1 | 5.314998 |
40002:881 | 66,039 | Cc1cc(F)cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1 | 5.546375 |
40002:881 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cc(F)c3)nn2)CC1 | 5.952975 |
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