mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1874 | 65,807 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)N1CCCC1 | 5.013578 |
40002:1874 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)C(C)C)cc1 | 5.732106 |
40002:1874 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1)COC | 5.289527 |
40002:1874 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1)C1CCOCC1 | 5.388746 |
40002:1874 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1 | 5.307286 |
40002:1874 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)c1 | 5.739011 |
40002:1874 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1)C1COc2ccccc2C1 | 5.795576 |
40002:1874 | 65,842 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)N1CCCC1 | 5.460753 |
40002:1874 | 65,843 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)N1CCCC1 | 5.359383 |
40002:1874 | 65,849 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)N1CCCC1 | 5.401548 |
40002:1874 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)N4CCCC4)nn3)C2)cc1 | 5.925149 |
40002:1874 | 65,855 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)N1CCCC1 | 5.299595 |
40002:1874 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1 | 5.18855 |
40002:1874 | 65,860 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)N1CCCC1 | 4.845684 |
40002:1874 | 65,863 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)N1CCCC1 | 4.811823 |
40002:1874 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(C)N4CCCC4)nn3)COC2)c(C)c1 | 6.191358 |
40002:1874 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1)C(C)(C)C | 5.76666 |
40002:1874 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1 | 5.843409 |
40002:1874 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1 | 5.515928 |
40002:1874 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1 | 5.500493 |
40002:1874 | 65,888 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)N1CCCC1 | 4.663209 |
40002:1874 | 65,891 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)N1CCCC1 | 5.419978 |
40002:1874 | 65,892 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)N1CCCC1 | 4.364873 |
40002:1874 | 65,905 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)N1CCCC1 | 5.588514 |
40002:1874 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)CCC1 | 5.532327 |
40002:1874 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1 | 5.186433 |
40002:1874 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)c1 | 5.908766 |
40002:1874 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(C)N4CCCC4)nn3)CC2)cc1 | 5.372644 |
40002:1874 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N3CCCC3)nn1)CC(C)(C)O2 | 6.047815 |
40002:1874 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)(OC2CCC2)CC1 | 5.32595 |
40002:1874 | 65,938 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)N1CCCC1 | 4.381713 |
40002:1874 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)C2CCCCC2)c1 | 5.361341 |
40002:1874 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)CC1 | 5.958036 |
40002:1874 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1 | 5.35494 |
40002:1874 | 65,952 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)N1CCCC1 | 4.353908 |
40002:1874 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1)c1csc2ccccc12 | 5.926752 |
40002:1874 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)CCCOC1 | 5.05035 |
40002:1874 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)c1 | 5.650169 |
40002:1874 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)cc1 | 5.369155 |
40002:1874 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)cc1 | 5.673505 |
40002:1874 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1 | 5.68116 |
40002:1874 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1 | 5.267482 |
40002:1874 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)ccc1CS(C)(=O)=O | 5.871327 |
40002:1874 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1)c1ccc2c(c1)OCCO2 | 5.770379 |
40002:1874 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCC2)nn1 | 5.682682 |
40002:1874 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)c1C | 5.642672 |
40002:1874 | 66,021 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)N1CCCC1 | 4.878848 |
40002:1874 | 66,029 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)N1CCCC1 | 5.169655 |
40002:1874 | 66,039 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)N1CCCC1 | 4.607573 |
40002:1874 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCC3)nn2)CC1 | 5.811417 |
40002:1875 | 65,807 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)CC1 | 5.395392 |
40002:1875 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(CC)CC3)nn2)C(C)C)cc1 | 5.658907 |
40002:1875 | 65,822 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC(C)(CC)COC)nn2)CC1 | 5.122476 |
40002:1875 | 65,828 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)CC1 | 5.662936 |
40002:1875 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(CC)CC2)nn1 | 5.326392 |
40002:1875 | 65,835 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)Nc3cc(OC)ccc3Sc3ccccc3)nn2)CC1 | 5.942745 |
40002:1875 | 65,841 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)CC1 | 5.527882 |
40002:1875 | 65,842 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)CC1 | 5.71248 |
40002:1875 | 65,843 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)CC1 | 5.755605 |
40002:1875 | 65,849 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)CC1 | 5.73664 |
40002:1875 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)N4CCN(CC)CC4)nn3)C2)cc1 | 5.805512 |
40002:1875 | 65,855 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)CC1 | 5.649507 |
40002:1875 | 65,858 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)Nc3cc(S(F)(F)(F)(F)F)ccc3OC)nn2)CC1 | 5.135658 |
40002:1875 | 65,860 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)CC1 | 5.48392 |
40002:1875 | 65,863 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)CC1 | 5.222636 |
40002:1875 | 65,866 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)CC1 | 6.139699 |
40002:1875 | 65,867 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)CC1 | 5.871837 |
40002:1875 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(CC)CC2)nn1 | 5.824905 |
40002:1875 | 65,872 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)CC1 | 5.452498 |
40002:1875 | 65,873 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NC3CCCOc4cc(OC)ccc43)nn2)CC1 | 5.542067 |
40002:1875 | 65,888 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)CC1 | 4.760411 |
40002:1875 | 65,891 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)CC1 | 6.031251 |
40002:1875 | 65,892 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)CC1 | 5.069407 |
40002:1875 | 65,905 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)CC1 | 5.903106 |
40002:1875 | 65,917 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)CC1 | 5.961304 |
40002:1875 | 65,918 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3OC)nn2)CC1 | 5.182386 |
40002:1875 | 65,919 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)CC1 | 6.009986 |
40002:1875 | 65,920 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(OC)cc4)CC3)nn2)CC1 | 5.880593 |
40002:1875 | 65,931 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)CC1 | 6.048312 |
40002:1875 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(CC)CC3)nn2)(OC2CCC2)CC1 | 5.446365 |
40002:1875 | 65,938 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CC1 | 4.663583 |
40002:1875 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(CC)CC3)nn2)C2CCCCC2)c1 | 5.327336 |
40002:1875 | 65,942 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)CC1 | 6.000188 |
40002:1875 | 65,947 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC(F)(F)c3ccccc3SC)nn2)CC1 | 5.431229 |
40002:1875 | 65,952 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)CC1 | 4.910703 |
40002:1875 | 65,953 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)CC1 | 5.744685 |
40002:1875 | 65,960 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)CC1 | 5.033477 |
40002:1875 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(CC)CC3)nn2)c1 | 5.505319 |
40002:1875 | 65,981 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)CC1 | 5.581651 |
40002:1875 | 65,984 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)CC1 | 5.311566 |
40002:1875 | 65,986 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)CC1 | 5.496137 |
40002:1875 | 66,002 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)CC1 | 4.958427 |
40002:1875 | 66,004 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(CS(C)(=O)=O)c(OC)c3)nn2)CC1 | 6.076608 |
40002:1875 | 66,005 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)CC1 | 5.428124 |
40002:1875 | 66,010 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)CC1 | 5.563943 |
40002:1875 | 66,011 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)c3cccc(OC)c3C)nn2)CC1 | 5.379096 |
40002:1875 | 66,021 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)CC1 | 5.303952 |
40002:1875 | 66,029 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)CC1 | 5.773168 |
40002:1875 | 66,039 | CCN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)CC1 | 5.379031 |
40002:1875 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(CC)CC3)nn2)CC1 | 5.788962 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.