mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:456 | 65,807 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c2cccc(C)c2n1 | 5.516939 |
40002:456 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(C)cccc34)nn2)C(C)C)cc1 | 5.716131 |
40002:456 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(C)cccc23)nn1)COC | 5.921779 |
40002:456 | 65,828 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c2cccc(C)c2n1 | 6.151385 |
40002:456 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(C)cccc23)nn1 | 5.643267 |
40002:456 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(C)cccc34)nn2)c1 | 5.953978 |
40002:456 | 65,841 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c2cccc(C)c2n1 | 6.045068 |
40002:456 | 65,842 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c2cccc(C)c2n1 | 6.053913 |
40002:456 | 65,843 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c2cccc(C)c2n1 | 6.091629 |
40002:456 | 65,849 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c2cccc(C)c2n1 | 6.026294 |
40002:456 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5c(C)cccc45)nn3)C2)cc1 | 6.486994 |
40002:456 | 65,855 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c2cccc(C)c2n1 | 5.930766 |
40002:456 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(C)cccc23)nn1 | 5.242051 |
40002:456 | 65,860 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c2cccc(C)c2n1 | 5.81725 |
40002:456 | 65,863 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c2cccc(C)c2n1 | 5.208758 |
40002:456 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5c(C)cccc45)nn3)COC2)c(C)c1 | 6.557899 |
40002:456 | 65,867 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c2cccc(C)c2n1 | 6.109904 |
40002:456 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(C)cccc23)nn1 | 5.811859 |
40002:456 | 65,872 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c2cccc(C)c2n1 | 5.644703 |
40002:456 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(C)cccc23)nn1 | 5.828064 |
40002:456 | 65,888 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c2cccc(C)c2n1 | 5.622136 |
40002:456 | 65,891 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c2cccc(C)c2n1 | 6.091703 |
40002:456 | 65,892 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c2cccc(C)c2n1 | 5.437143 |
40002:456 | 65,905 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c2cccc(C)c2n1 | 6.344717 |
40002:456 | 65,917 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c2cccc(C)c2n1 | 6.244975 |
40002:456 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(C)cccc23)nn1 | 5.12177 |
40002:456 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(C)cccc34)nn2)c1 | 6.326382 |
40002:456 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5c(C)cccc45)nn3)CC2)cc1 | 5.697483 |
40002:456 | 65,931 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c2cccc(C)c2n1 | 6.654159 |
40002:456 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(C)cccc34)nn2)(OC2CCC2)CC1 | 6.197946 |
40002:456 | 65,938 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c2cccc(C)c2n1 | 5.284941 |
40002:456 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(C)cccc34)nn2)C2CCCCC2)c1 | 6.044172 |
40002:456 | 65,942 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c2cccc(C)c2n1 | 6.263621 |
40002:456 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3c(C)cccc23)nn1 | 5.547276 |
40002:456 | 65,952 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c2cccc(C)c2n1 | 5.56072 |
40002:456 | 65,953 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c2cccc(C)c2n1 | 6.231333 |
40002:456 | 65,960 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c2cccc(C)c2n1 | 5.627399 |
40002:456 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(C)cccc34)nn2)c1 | 6.005159 |
40002:456 | 65,981 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c2cccc(C)c2n1 | 5.977203 |
40002:456 | 65,984 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c2cccc(C)c2n1 | 5.535955 |
40002:456 | 65,986 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c2cccc(C)c2n1 | 6.673951 |
40002:456 | 66,002 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c2cccc(C)c2n1 | 5.38204 |
40002:456 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(C)cccc34)nn2)ccc1CS(C)(=O)=O | 6.162854 |
40002:456 | 66,005 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c2cccc(C)c2n1 | 6.437058 |
40002:456 | 66,010 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c2cccc(C)c2n1 | 6.137472 |
40002:456 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(C)cccc34)nn2)c1C | 5.659482 |
40002:456 | 66,021 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c2cccc(C)c2n1 | 5.70793 |
40002:456 | 66,029 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c2cccc(C)c2n1 | 5.863349 |
40002:456 | 66,039 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c2cccc(C)c2n1 | 5.567254 |
40002:456 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4c(C)cccc34)nn2)CC1 | 6.441353 |
40002:457 | 65,807 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)c2c1 | 5.682223 |
40002:457 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccc(C)cc34)nn2)C(C)C)cc1 | 5.613692 |
40002:457 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccc(C)cc23)nn1)COC | 5.689159 |
40002:457 | 65,828 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](c4sccc4C)C4CCOCC4)nn3)c2c1 | 6.16492 |
40002:457 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccc(C)cc23)nn1 | 5.484899 |
40002:457 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccc(C)cc34)nn2)c1 | 5.890467 |
40002:457 | 65,841 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)c2c1 | 5.976455 |
40002:457 | 65,842 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)c2c1 | 6.090287 |
40002:457 | 65,843 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)c2c1 | 6.052914 |
40002:457 | 65,849 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)c2c1 | 6.096226 |
40002:457 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5ccc(C)cc45)nn3)C2)cc1 | 6.41185 |
40002:457 | 65,855 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)c2c1 | 6.003565 |
40002:457 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccc(C)cc23)nn1 | 5.23633 |
40002:457 | 65,860 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)c2c1 | 5.856524 |
40002:457 | 65,863 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)c2c1 | 5.293465 |
40002:457 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5ccc(C)cc45)nn3)COC2)c(C)c1 | 6.434983 |
40002:457 | 65,867 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4sccc4C)C(C)(C)C)nn3)c2c1 | 6.094087 |
40002:457 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccc(C)cc23)nn1 | 5.601074 |
40002:457 | 65,872 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCc4ccccc4CC(C)C)nn3)c2c1 | 5.639991 |
40002:457 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccc(C)cc23)nn1 | 5.743132 |
40002:457 | 65,888 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)c2c1 | 5.432954 |
40002:457 | 65,891 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)c2c1 | 6.083619 |
40002:457 | 65,892 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)c2c1 | 5.429435 |
40002:457 | 65,905 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)c2c1 | 6.275679 |
40002:457 | 65,917 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(c5ccc(C(C)(C)C)cc5C)CCC4)nn3)c2c1 | 6.211379 |
40002:457 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccc(C)cc23)nn1 | 5.078834 |
40002:457 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccc(C)cc34)nn2)c1 | 6.195868 |
40002:457 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C)nc5ccc(C)cc45)nn3)CC2)cc1 | 5.538213 |
40002:457 | 65,931 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC(C)c4cc5c(cc4C)OC(C)(C)C5)nn3)c2c1 | 6.625872 |
40002:457 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccc(C)cc34)nn2)(OC2CCC2)CC1 | 6.120027 |
40002:457 | 65,938 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)c2c1 | 5.262341 |
40002:457 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccc(C)cc34)nn2)C2CCCCC2)c1 | 5.957551 |
40002:457 | 65,942 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NC(Cc4ccsc4)C4CCC(C)CC4)nn3)c2c1 | 6.269447 |
40002:457 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)nc3ccc(C)cc23)nn1 | 5.46069 |
40002:457 | 65,952 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)c2c1 | 5.592703 |
40002:457 | 65,953 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](CC(C)C)c4csc5ccccc45)nn3)c2c1 | 6.236983 |
40002:457 | 65,960 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CCC(C)C)CCCOC4)nn3)c2c1 | 5.748651 |
40002:457 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccc(C)cc34)nn2)c1 | 5.860052 |
40002:457 | 65,981 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)c2c1 | 6.02209 |
40002:457 | 65,984 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCCc4ccc(OC(C)C)cc4)nn3)c2c1 | 5.56073 |
40002:457 | 65,986 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)c2c1 | 6.653725 |
40002:457 | 66,002 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CCCOC4C(C)C)nn3)c2c1 | 5.41964 |
40002:457 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccc(C)cc34)nn2)ccc1CS(C)(=O)=O | 6.019712 |
40002:457 | 66,005 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](CC(C)C)c4ccc5c(c4)OCCO5)nn3)c2c1 | 6.404094 |
40002:457 | 66,010 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5c(C)ccc(C)c54)nn3)c2c1 | 5.994339 |
40002:457 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccc(C)cc34)nn2)c1C | 5.505323 |
40002:457 | 66,021 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)c2c1 | 5.679078 |
40002:457 | 66,029 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)c2c1 | 5.902465 |
40002:457 | 66,039 | Cc1ccc2nc(C)cc(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)c2c1 | 5.623839 |
40002:457 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)nc4ccc(C)cc34)nn2)CC1 | 6.337284 |
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