mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:2184 | 65,807 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)n1cccn1 | 5.677606 |
40002:2184 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)C(C)C)cc1 | 5.579235 |
40002:2184 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1)COC | 5.606579 |
40002:2184 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1)C1CCOCC1 | 5.662749 |
40002:2184 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1 | 5.423614 |
40002:2184 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)c1 | 5.284329 |
40002:2184 | 65,841 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1)n1cccn1 | 6.156502 |
40002:2184 | 65,842 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)n1cccn1 | 5.845124 |
40002:2184 | 65,843 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)n1cccn1 | 6.136334 |
40002:2184 | 65,849 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)n1cccn1 | 5.989025 |
40002:2184 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)n4cccn4)nn3)C2)cc1 | 6.4468 |
40002:2184 | 65,855 | CC(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)n1cccn1 | 5.991496 |
40002:2184 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1 | 5.208954 |
40002:2184 | 65,860 | CC(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)n1cccn1 | 5.629728 |
40002:2184 | 65,863 | CC(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)n1cccn1 | 5.222831 |
40002:2184 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)n4cccn4)nn3)COC2)c(C)c1 | 6.671155 |
40002:2184 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1)C(C)(C)C | 5.853596 |
40002:2184 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1 | 5.660525 |
40002:2184 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1 | 5.614363 |
40002:2184 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1 | 5.304015 |
40002:2184 | 65,888 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)n1cccn1 | 5.337422 |
40002:2184 | 65,891 | CC(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)n1cccn1 | 6.173364 |
40002:2184 | 65,892 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)n1cccn1 | 5.203461 |
40002:2184 | 65,905 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)n1cccn1 | 6.423618 |
40002:2184 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)CCC1 | 6.425098 |
40002:2184 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1 | 4.630659 |
40002:2184 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)c1 | 5.994506 |
40002:2184 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)n4cccn4)nn3)CC2)cc1 | 5.333745 |
40002:2184 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)n3cccn3)nn1)CC(C)(C)O2 | 6.776386 |
40002:2184 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)(OC2CCC2)CC1 | 5.732332 |
40002:2184 | 65,938 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)n1cccn1 | 4.959407 |
40002:2184 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)C2CCCCC2)c1 | 5.751524 |
40002:2184 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)CC1 | 6.113812 |
40002:2184 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1 | 5.17225 |
40002:2184 | 65,952 | CC(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)n1cccn1 | 4.977223 |
40002:2184 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1)c1csc2ccccc12 | 6.060096 |
40002:2184 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)CCCOC1 | 5.69116 |
40002:2184 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)c1 | 5.779174 |
40002:2184 | 65,981 | CC(c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1)n1cccn1 | 6.409075 |
40002:2184 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)cc1 | 5.716544 |
40002:2184 | 65,986 | CC(c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1)n1cccn1 | 6.646335 |
40002:2184 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1 | 5.813479 |
40002:2184 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)ccc1CS(C)(=O)=O | 5.806783 |
40002:2184 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1)c1ccc2c(c1)OCCO2 | 6.258415 |
40002:2184 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)n2cccn2)nn1 | 5.639367 |
40002:2184 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)c1C | 5.301612 |
40002:2184 | 66,021 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)n1cccn1 | 5.347082 |
40002:2184 | 66,029 | CC(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)n1cccn1 | 5.679185 |
40002:2184 | 66,039 | CC(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)n1cccn1 | 5.348867 |
40002:2184 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)n3cccn3)nn2)CC1 | 6.276339 |
40002:2187 | 65,807 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)s1 | 5.831208 |
40002:2187 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc(CC)s3)nn2)C(C)C)cc1 | 5.493726 |
40002:2187 | 65,822 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)(CC)COC)nn2)s1 | 5.801614 |
40002:2187 | 65,828 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)s1 | 6.060918 |
40002:2187 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnc(CC)s2)nn1 | 5.480603 |
40002:2187 | 65,835 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3cc(OC)ccc3Sc3ccccc3)nn2)s1 | 5.937053 |
40002:2187 | 65,841 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)s1 | 6.214964 |
40002:2187 | 65,842 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)s1 | 6.095429 |
40002:2187 | 65,843 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)s1 | 6.061322 |
40002:2187 | 65,849 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)s1 | 6.156642 |
40002:2187 | 65,852 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC(c4ccc(C(C)CC)cc4)C3)nn2)s1 | 6.606163 |
40002:2187 | 65,855 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)s1 | 6.14516 |
40002:2187 | 65,858 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3cc(S(F)(F)(F)(F)F)ccc3OC)nn2)s1 | 5.330546 |
40002:2187 | 65,860 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)s1 | 5.598332 |
40002:2187 | 65,863 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)s1 | 5.417904 |
40002:2187 | 65,866 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)s1 | 6.500249 |
40002:2187 | 65,867 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)s1 | 6.221759 |
40002:2187 | 65,869 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3c(C)cc(C)cc3CC)nn2)s1 | 6.239352 |
40002:2187 | 65,872 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)s1 | 5.811839 |
40002:2187 | 65,873 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCCOc4cc(OC)ccc43)nn2)s1 | 5.964928 |
40002:2187 | 65,888 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)s1 | 5.624281 |
40002:2187 | 65,891 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)s1 | 6.125763 |
40002:2187 | 65,892 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)s1 | 5.391454 |
40002:2187 | 65,905 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)s1 | 6.291355 |
40002:2187 | 65,917 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)s1 | 6.606856 |
40002:2187 | 65,918 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3OC)nn2)s1 | 5.223012 |
40002:2187 | 65,919 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)s1 | 6.549308 |
40002:2187 | 65,920 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(OC)cc4)CC3)nn2)s1 | 5.953915 |
40002:2187 | 65,931 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)s1 | 6.857349 |
40002:2187 | 65,935 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OC4CCC4)CCC(CC)CC3)nn2)s1 | 5.941227 |
40002:2187 | 65,938 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)s1 | 5.052358 |
40002:2187 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc(CC)s3)nn2)C2CCCCC2)c1 | 5.732867 |
40002:2187 | 65,942 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)s1 | 6.499985 |
40002:2187 | 65,947 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)(F)c3ccccc3SC)nn2)s1 | 5.584461 |
40002:2187 | 65,952 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)s1 | 5.300014 |
40002:2187 | 65,953 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)s1 | 6.237471 |
40002:2187 | 65,960 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)s1 | 5.618336 |
40002:2187 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnc(CC)s3)nn2)c1 | 5.806598 |
40002:2187 | 65,981 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)s1 | 6.330816 |
40002:2187 | 65,984 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)s1 | 5.773067 |
40002:2187 | 65,986 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)s1 | 6.621746 |
40002:2187 | 66,002 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)s1 | 5.672543 |
40002:2187 | 66,004 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(CS(C)(=O)=O)c(OC)c3)nn2)s1 | 6.037056 |
40002:2187 | 66,005 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)s1 | 6.523277 |
40002:2187 | 66,010 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)s1 | 6.150808 |
40002:2187 | 66,011 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)c3cccc(OC)c3C)nn2)s1 | 5.822914 |
40002:2187 | 66,021 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)s1 | 5.348876 |
40002:2187 | 66,029 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)s1 | 5.885286 |
40002:2187 | 66,039 | CCc1ncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)s1 | 5.433901 |
40002:2187 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnc(CC)s3)nn2)CC1 | 6.262736 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.