mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:2088 | 65,807 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 5.448175 |
40002:2088 | 65,818 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2ccc(CC)cc2)C(C)C)nn1 | 5.814622 |
40002:2088 | 65,822 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(C)(CC)COC)nn1 | 5.341107 |
40002:2088 | 65,828 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 5.824143 |
40002:2088 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)CCC)nn1 | 5.293364 |
40002:2088 | 65,835 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2cc(OC)ccc2Sc2ccccc2)nn1 | 6.119399 |
40002:2088 | 65,841 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.669255 |
40002:2088 | 65,842 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.929959 |
40002:2088 | 65,843 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.586321 |
40002:2088 | 65,849 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.869659 |
40002:2088 | 65,852 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC(c3ccc(C(C)CC)cc3)C2)nn1 | 6.061126 |
40002:2088 | 65,855 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.578127 |
40002:2088 | 65,858 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2cc(S(F)(F)(F)(F)F)ccc2OC)nn1 | 5.277296 |
40002:2088 | 65,860 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.795839 |
40002:2088 | 65,863 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 5.037829 |
40002:2088 | 65,866 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC(C)C2(c3c(C)cc(C)cc3C)COC2)nn1 | 6.184335 |
40002:2088 | 65,867 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 5.918112 |
40002:2088 | 65,869 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2c(C)cc(C)cc2CC)nn1 | 6.22965 |
40002:2088 | 65,872 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.353708 |
40002:2088 | 65,873 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2CCCOc3cc(OC)ccc32)nn1 | 5.980723 |
40002:2088 | 65,888 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.398618 |
40002:2088 | 65,891 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 6.125444 |
40002:2088 | 65,892 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.901904 |
40002:2088 | 65,905 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.93506 |
40002:2088 | 65,917 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 6.124953 |
40002:2088 | 65,918 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2OC)nn1 | 5.137179 |
40002:2088 | 65,919 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCC2CC2c2cc(C)cs2)nn1 | 6.219022 |
40002:2088 | 65,920 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(OC)cc3)CC2)nn1 | 6.074203 |
40002:2088 | 65,931 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 6.178989 |
40002:2088 | 65,935 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(OC3CCC3)CCC(CC)CC2)nn1 | 5.460637 |
40002:2088 | 65,938 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.032962 |
40002:2088 | 65,941 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc(OCC)c2)C2CCCCC2)nn1 | 5.949813 |
40002:2088 | 65,942 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 6.123846 |
40002:2088 | 65,947 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(F)(F)c2ccccc2SC)nn1 | 5.447053 |
40002:2088 | 65,952 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.198384 |
40002:2088 | 65,953 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.858811 |
40002:2088 | 65,960 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 4.951825 |
40002:2088 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)CCC)nn2)c1 | 5.376448 |
40002:2088 | 65,981 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.769731 |
40002:2088 | 65,984 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.292584 |
40002:2088 | 65,986 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 5.945175 |
40002:2088 | 66,002 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 5.099092 |
40002:2088 | 66,004 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(CS(C)(=O)=O)c(OC)c2)nn1 | 6.353175 |
40002:2088 | 66,005 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 5.906379 |
40002:2088 | 66,010 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.856384 |
40002:2088 | 66,011 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)c2cccc(OC)c2C)nn1 | 5.897077 |
40002:2088 | 66,021 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.519925 |
40002:2088 | 66,029 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.841264 |
40002:2088 | 66,039 | CCCC(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 5.180242 |
40002:2088 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)CCC)nn2)CC1 | 5.790511 |
40002:2089 | 65,807 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1 | 5.465973 |
40002:2089 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cs3)nn2)C(C)C)cc1 | 5.404377 |
40002:2089 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)cs2)nn1)COC | 5.844638 |
40002:2089 | 65,828 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c1 | 5.813924 |
40002:2089 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C)cs2)nn1 | 5.428836 |
40002:2089 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cs3)nn2)c1 | 5.17128 |
40002:2089 | 65,841 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c1 | 5.607318 |
40002:2089 | 65,842 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1 | 5.617023 |
40002:2089 | 65,843 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1 | 5.779235 |
40002:2089 | 65,849 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1 | 5.677964 |
40002:2089 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C)cs4)nn3)C2)cc1 | 6.316515 |
40002:2089 | 65,855 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1 | 5.735266 |
40002:2089 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)cs2)nn1 | 5.199297 |
40002:2089 | 65,860 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1 | 5.575713 |
40002:2089 | 65,863 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1 | 4.874879 |
40002:2089 | 65,866 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)c1 | 6.187783 |
40002:2089 | 65,867 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c1 | 5.686942 |
40002:2089 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)cs2)nn1 | 5.321021 |
40002:2089 | 65,872 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c1 | 5.288764 |
40002:2089 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C)cs2)nn1 | 5.238738 |
40002:2089 | 65,888 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1 | 5.319201 |
40002:2089 | 65,891 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1 | 5.503025 |
40002:2089 | 65,892 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1 | 5.167598 |
40002:2089 | 65,905 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1 | 6.016073 |
40002:2089 | 65,917 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c1 | 6.253287 |
40002:2089 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)cs2)nn1 | 4.431216 |
40002:2089 | 65,919 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)c1 | 6.18343 |
40002:2089 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C)cs4)nn3)CC2)cc1 | 4.97465 |
40002:2089 | 65,931 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c1 | 6.604314 |
40002:2089 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C)cs3)nn2)(OC2CCC2)CC1 | 6.104571 |
40002:2089 | 65,938 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1 | 4.988637 |
40002:2089 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cs3)nn2)C2CCCCC2)c1 | 5.749982 |
40002:2089 | 65,942 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c1 | 5.995759 |
40002:2089 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)cs2)nn1 | 5.194134 |
40002:2089 | 65,952 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1 | 4.832525 |
40002:2089 | 65,953 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c1 | 5.854372 |
40002:2089 | 65,960 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c1 | 5.695928 |
40002:2089 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cs3)nn2)c1 | 5.706615 |
40002:2089 | 65,981 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1 | 5.826678 |
40002:2089 | 65,984 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c1 | 5.288362 |
40002:2089 | 65,986 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1 | 6.483111 |
40002:2089 | 66,002 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c1 | 5.454378 |
40002:2089 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cs3)nn2)ccc1CS(C)(=O)=O | 5.744194 |
40002:2089 | 66,005 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c1 | 6.433701 |
40002:2089 | 66,010 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c1 | 5.692112 |
40002:2089 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cs3)nn2)c1C | 5.211951 |
40002:2089 | 66,021 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1 | 5.299874 |
40002:2089 | 66,029 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1 | 5.212327 |
40002:2089 | 66,039 | Cc1csc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1 | 5.333215 |
40002:2089 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)cs3)nn2)CC1 | 6.359913 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.