mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:2125 | 65,807 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)C1CCCC1 | 5.525878 |
40002:2125 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)C(C)C)cc1 | 5.901632 |
40002:2125 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1)COC | 5.553323 |
40002:2125 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1)C1CCOCC1 | 5.261437 |
40002:2125 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1 | 5.485278 |
40002:2125 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)c1 | 5.590164 |
40002:2125 | 65,841 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1)C1CCCC1 | 5.837341 |
40002:2125 | 65,842 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)C1CCCC1 | 5.636615 |
40002:2125 | 65,843 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)C1CCCC1 | 5.964628 |
40002:2125 | 65,849 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)C1CCCC1 | 5.867721 |
40002:2125 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)C4CCCC4)nn3)C2)cc1 | 6.106116 |
40002:2125 | 65,855 | CC(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)C1CCCC1 | 5.869154 |
40002:2125 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1 | 4.997703 |
40002:2125 | 65,860 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)C1CCCC1 | 5.20431 |
40002:2125 | 65,863 | CC(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)C1CCCC1 | 5.376333 |
40002:2125 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)C4CCCC4)nn3)COC2)c(C)c1 | 6.2904 |
40002:2125 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1)C(C)(C)C | 5.71305 |
40002:2125 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1 | 5.784631 |
40002:2125 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1 | 5.625257 |
40002:2125 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1 | 5.100621 |
40002:2125 | 65,888 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)C1CCCC1 | 5.083461 |
40002:2125 | 65,891 | CC(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)C1CCCC1 | 5.728628 |
40002:2125 | 65,892 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)C1CCCC1 | 4.656429 |
40002:2125 | 65,905 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)C1CCCC1 | 6.189209 |
40002:2125 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)CCC1 | 5.799707 |
40002:2125 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1 | 4.923914 |
40002:2125 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)c1 | 5.922552 |
40002:2125 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)C4CCCC4)nn3)CC2)cc1 | 5.207779 |
40002:2125 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)C3CCCC3)nn1)CC(C)(C)O2 | 6.395431 |
40002:2125 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)(OC2CCC2)CC1 | 5.300311 |
40002:2125 | 65,938 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)C1CCCC1 | 4.795836 |
40002:2125 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)C2CCCCC2)c1 | 5.478058 |
40002:2125 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)CC1 | 5.930559 |
40002:2125 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1 | 5.118238 |
40002:2125 | 65,952 | CC(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)C1CCCC1 | 4.387553 |
40002:2125 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1)c1csc2ccccc12 | 6.048324 |
40002:2125 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)CCCOC1 | 5.366693 |
40002:2125 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)c1 | 5.855333 |
40002:2125 | 65,981 | CC(c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1)C1CCCC1 | 6.01576 |
40002:2125 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)cc1 | 6.024589 |
40002:2125 | 65,986 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1)C1CCCC1 | 6.107266 |
40002:2125 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1 | 5.317801 |
40002:2125 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)ccc1CS(C)(=O)=O | 6.061081 |
40002:2125 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1)c1ccc2c(c1)OCCO2 | 5.88952 |
40002:2125 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)C2CCCC2)nn1 | 5.571906 |
40002:2125 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)c1C | 5.68364 |
40002:2125 | 66,021 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)C1CCCC1 | 5.281428 |
40002:2125 | 66,029 | CC(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)C1CCCC1 | 5.602424 |
40002:2125 | 66,039 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)C1CCCC1 | 4.945964 |
40002:2125 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)C3CCCC3)nn2)CC1 | 5.982218 |
40002:2176 | 65,807 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c(C)s1 | 5.483858 |
40002:2176 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)sc3C)nn2)C(C)C)cc1 | 5.298325 |
40002:2176 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)sc2C)nn1)COC | 5.828644 |
40002:2176 | 65,828 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c(C)s1 | 5.897444 |
40002:2176 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C)sc2C)nn1 | 5.472749 |
40002:2176 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)sc3C)nn2)c1 | 5.254049 |
40002:2176 | 65,841 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c(C)s1 | 5.794859 |
40002:2176 | 65,842 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c(C)s1 | 5.837545 |
40002:2176 | 65,843 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c(C)s1 | 5.801068 |
40002:2176 | 65,849 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c(C)s1 | 5.890137 |
40002:2176 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C)sc4C)nn3)C2)cc1 | 5.882724 |
40002:2176 | 65,855 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c(C)s1 | 5.975581 |
40002:2176 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)sc2C)nn1 | 5.202467 |
40002:2176 | 65,860 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c(C)s1 | 5.7646 |
40002:2176 | 65,863 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c(C)s1 | 5.191133 |
40002:2176 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C)sc4C)nn3)COC2)c(C)c1 | 6.208998 |
40002:2176 | 65,867 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c(C)s1 | 5.916653 |
40002:2176 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C)sc2C)nn1 | 5.403738 |
40002:2176 | 65,872 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c(C)s1 | 5.480287 |
40002:2176 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C)sc2C)nn1 | 5.198741 |
40002:2176 | 65,888 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c(C)s1 | 5.442466 |
40002:2176 | 65,891 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c(C)s1 | 5.798563 |
40002:2176 | 65,892 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c(C)s1 | 5.341542 |
40002:2176 | 65,905 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c(C)s1 | 6.112289 |
40002:2176 | 65,917 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c(C)s1 | 6.302986 |
40002:2176 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)sc2C)nn1 | 4.657636 |
40002:2176 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C)sc3C)nn2)c1 | 5.792601 |
40002:2176 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C)sc4C)nn3)CC2)cc1 | 4.927935 |
40002:2176 | 65,931 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c(C)s1 | 6.614201 |
40002:2176 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C)sc3C)nn2)(OC2CCC2)CC1 | 5.863432 |
40002:2176 | 65,938 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c(C)s1 | 5.200004 |
40002:2176 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C)sc3C)nn2)C2CCCCC2)c1 | 5.557656 |
40002:2176 | 65,942 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c(C)s1 | 6.16322 |
40002:2176 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C)sc2C)nn1 | 5.343366 |
40002:2176 | 65,952 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c(C)s1 | 5.329035 |
40002:2176 | 65,953 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c(C)s1 | 5.98682 |
40002:2176 | 65,960 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c(C)s1 | 5.57715 |
40002:2176 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)sc3C)nn2)c1 | 5.584606 |
40002:2176 | 65,981 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c(C)s1 | 5.895536 |
40002:2176 | 65,984 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c(C)s1 | 5.451704 |
40002:2176 | 65,986 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c(C)s1 | 6.73606 |
40002:2176 | 66,002 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c(C)s1 | 5.292841 |
40002:2176 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)sc3C)nn2)ccc1CS(C)(=O)=O | 5.925133 |
40002:2176 | 66,005 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c(C)s1 | 6.354274 |
40002:2176 | 66,010 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c(C)s1 | 5.963224 |
40002:2176 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C)sc3C)nn2)c1C | 5.285306 |
40002:2176 | 66,021 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c(C)s1 | 5.574828 |
40002:2176 | 66,029 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c(C)s1 | 5.621103 |
40002:2176 | 66,039 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c(C)s1 | 5.52035 |
40002:2176 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C)sc3C)nn2)CC1 | 6.063757 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.