mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:338 | 65,807 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1 | 5.427042 |
40002:338 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3cc(C)ccn3)nn2)C(C)C)cc1 | 5.772671 |
40002:338 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2cc(C)ccn2)nn1)COC | 5.869463 |
40002:338 | 65,828 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c1 | 5.907819 |
40002:338 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2cc(C)ccn2)nn1 | 5.492246 |
40002:338 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3cc(C)ccn3)nn2)c1 | 5.49835 |
40002:338 | 65,841 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c1 | 5.781202 |
40002:338 | 65,842 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1 | 5.826707 |
40002:338 | 65,843 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1 | 5.936514 |
40002:338 | 65,849 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1 | 5.724688 |
40002:338 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4cc(C)ccn4)nn3)C2)cc1 | 6.623334 |
40002:338 | 65,855 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1 | 5.894247 |
40002:338 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2cc(C)ccn2)nn1 | 5.295017 |
40002:338 | 65,860 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1 | 5.564201 |
40002:338 | 65,863 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1 | 4.950171 |
40002:338 | 65,866 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)c1 | 6.236804 |
40002:338 | 65,867 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c1 | 5.902463 |
40002:338 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2cc(C)ccn2)nn1 | 5.736897 |
40002:338 | 65,872 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c1 | 5.511459 |
40002:338 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2cc(C)ccn2)nn1 | 5.48974 |
40002:338 | 65,888 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1 | 5.200774 |
40002:338 | 65,891 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1 | 5.810477 |
40002:338 | 65,892 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1 | 5.18159 |
40002:338 | 65,905 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1 | 6.251468 |
40002:338 | 65,917 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c1 | 6.289591 |
40002:338 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2cc(C)ccn2)nn1 | 4.728603 |
40002:338 | 65,919 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)c1 | 6.261839 |
40002:338 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4cc(C)ccn4)nn3)CC2)cc1 | 5.350825 |
40002:338 | 65,931 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c1 | 6.667422 |
40002:338 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3cc(C)ccn3)nn2)(OC2CCC2)CC1 | 6.03468 |
40002:338 | 65,938 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1 | 4.958929 |
40002:338 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3cc(C)ccn3)nn2)C2CCCCC2)c1 | 5.93972 |
40002:338 | 65,942 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c1 | 6.104695 |
40002:338 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2cc(C)ccn2)nn1 | 5.406067 |
40002:338 | 65,952 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1 | 4.990038 |
40002:338 | 65,953 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c1 | 6.072443 |
40002:338 | 65,960 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c1 | 5.55785 |
40002:338 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3cc(C)ccn3)nn2)c1 | 5.984261 |
40002:338 | 65,981 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1 | 6.135342 |
40002:338 | 65,984 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c1 | 5.543439 |
40002:338 | 65,986 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1 | 6.566401 |
40002:338 | 66,002 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c1 | 5.3301 |
40002:338 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3cc(C)ccn3)nn2)ccc1CS(C)(=O)=O | 5.85362 |
40002:338 | 66,005 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c1 | 6.503544 |
40002:338 | 66,010 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c1 | 5.813067 |
40002:338 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3cc(C)ccn3)nn2)c1C | 5.569155 |
40002:338 | 66,021 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1 | 5.287398 |
40002:338 | 66,029 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1 | 5.354457 |
40002:338 | 66,039 | Cc1ccnc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1 | 5.150572 |
40002:338 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3cc(C)ccn3)nn2)CC1 | 6.4201 |
40002:339 | 65,807 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)ccn1 | 5.518794 |
40002:339 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ccnc(C)c3)nn2)C(C)C)cc1 | 5.444401 |
40002:339 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(Cc2ccnc(C)c2)nn1)COC | 5.531678 |
40002:339 | 65,828 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)ccn1 | 6.098698 |
40002:339 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(Cc2ccnc(C)c2)nn1 | 5.281611 |
40002:339 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(Cc3ccnc(C)c3)nn2)c1 | 5.544783 |
40002:339 | 65,841 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)ccn1 | 5.925237 |
40002:339 | 65,842 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)ccn1 | 5.888392 |
40002:339 | 65,843 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)ccn1 | 6.040553 |
40002:339 | 65,849 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)ccn1 | 5.914276 |
40002:339 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(Cc4ccnc(C)c4)nn3)C2)cc1 | 6.269919 |
40002:339 | 65,855 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)ccn1 | 5.974135 |
40002:339 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(Cc2ccnc(C)c2)nn1 | 5.177888 |
40002:339 | 65,860 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)ccn1 | 5.651329 |
40002:339 | 65,863 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)ccn1 | 5.034153 |
40002:339 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(Cc4ccnc(C)c4)nn3)COC2)c(C)c1 | 6.418304 |
40002:339 | 65,867 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)ccn1 | 6.089839 |
40002:339 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(Cc2ccnc(C)c2)nn1 | 5.530374 |
40002:339 | 65,872 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)ccn1 | 5.500044 |
40002:339 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(Cc2ccnc(C)c2)nn1 | 5.39221 |
40002:339 | 65,888 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)ccn1 | 5.415259 |
40002:339 | 65,891 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)ccn1 | 6.001771 |
40002:339 | 65,892 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)ccn1 | 5.388626 |
40002:339 | 65,905 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)ccn1 | 6.341878 |
40002:339 | 65,917 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)ccn1 | 6.264086 |
40002:339 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(Cc2ccnc(C)c2)nn1 | 4.761879 |
40002:339 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(Cc3ccnc(C)c3)nn2)c1 | 5.983747 |
40002:339 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(Cc4ccnc(C)c4)nn3)CC2)cc1 | 5.404853 |
40002:339 | 65,931 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)ccn1 | 6.626669 |
40002:339 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(Cc3ccnc(C)c3)nn2)(OC2CCC2)CC1 | 5.870034 |
40002:339 | 65,938 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)ccn1 | 5.168053 |
40002:339 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(Cc3ccnc(C)c3)nn2)C2CCCCC2)c1 | 5.703935 |
40002:339 | 65,942 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)ccn1 | 6.260353 |
40002:339 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(Cc2ccnc(C)c2)nn1 | 5.228145 |
40002:339 | 65,952 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)ccn1 | 5.130354 |
40002:339 | 65,953 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)ccn1 | 6.130547 |
40002:339 | 65,960 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)ccn1 | 5.611211 |
40002:339 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(Cc3ccnc(C)c3)nn2)c1 | 5.707031 |
40002:339 | 65,981 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)ccn1 | 6.080831 |
40002:339 | 65,984 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)ccn1 | 5.467404 |
40002:339 | 65,986 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)ccn1 | 6.709159 |
40002:339 | 66,002 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)ccn1 | 5.44522 |
40002:339 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(Cc3ccnc(C)c3)nn2)ccc1CS(C)(=O)=O | 5.951467 |
40002:339 | 66,005 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)ccn1 | 6.499613 |
40002:339 | 66,010 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)ccn1 | 5.884388 |
40002:339 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(Cc3ccnc(C)c3)nn2)c1C | 5.380619 |
40002:339 | 66,021 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)ccn1 | 5.507923 |
40002:339 | 66,029 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)ccn1 | 5.515214 |
40002:339 | 66,039 | Cc1cc(Cc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)ccn1 | 5.404364 |
40002:339 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(Cc3ccnc(C)c3)nn2)CC1 | 6.206039 |
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