mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:287 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.678182 |
40002:287 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)C(C)C)cc1 | 5.871762 |
40002:287 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1)COC | 6.108665 |
40002:287 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1)C1CCOCC1 | 5.908439 |
40002:287 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.688967 |
40002:287 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)c1 | 5.558693 |
40002:287 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1)C1COc2ccccc2C1 | 5.779068 |
40002:287 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.748008 |
40002:287 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.808505 |
40002:287 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.487817 |
40002:287 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(SC(F)(F)F)s4)nn3)C2)cc1 | 6.200605 |
40002:287 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.799891 |
40002:287 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.298357 |
40002:287 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)CCCC1(F)F | 6.079445 |
40002:287 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.378965 |
40002:287 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(SC(F)(F)F)s4)nn3)COC2)c(C)c1 | 6.865798 |
40002:287 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1)C(C)(C)C | 5.93347 |
40002:287 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 6.235519 |
40002:287 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.758607 |
40002:287 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.71154 |
40002:287 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccc(SC(F)(F)F)s3)nn1)CO2 | 5.730207 |
40002:287 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.797608 |
40002:287 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.827015 |
40002:287 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.94634 |
40002:287 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)CCC1 | 6.354832 |
40002:287 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.409681 |
40002:287 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)c1 | 6.028087 |
40002:287 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(SC(F)(F)F)s4)nn3)CC2)cc1 | 5.54406 |
40002:287 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(SC(F)(F)F)s3)nn1)CC(C)(C)O2 | 6.618262 |
40002:287 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)(OC2CCC2)CC1 | 6.249109 |
40002:287 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.567857 |
40002:287 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)C2CCCCC2)c1 | 5.901911 |
40002:287 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)CC1 | 6.011812 |
40002:287 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.750671 |
40002:287 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.808588 |
40002:287 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1)c1csc2ccccc12 | 5.679446 |
40002:287 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)CCCOC1 | 6.027831 |
40002:287 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)c1 | 5.710017 |
40002:287 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)cc1 | 5.814715 |
40002:287 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)cc1 | 5.934668 |
40002:287 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 6.480936 |
40002:287 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 6.06883 |
40002:287 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)ccc1CS(C)(=O)=O | 5.909841 |
40002:287 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1)c1ccc2c(c1)OCCO2 | 6.159086 |
40002:287 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 6.085186 |
40002:287 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)c1C | 5.908722 |
40002:287 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)CCCC1 | 5.666738 |
40002:287 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.925438 |
40002:287 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccc(SC(F)(F)F)s2)nn1 | 5.658268 |
40002:287 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(SC(F)(F)F)s3)nn2)CC1 | 6.005389 |
40002:290 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 4.954732 |
40002:290 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)C(C)C)cc1 | 5.02523 |
40002:290 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1)COC | 5.436567 |
40002:290 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1)C1CCOCC1 | 5.158021 |
40002:290 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.122273 |
40002:290 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)c1 | 4.681818 |
40002:290 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1)C1COc2ccccc2C1 | 5.121193 |
40002:290 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.099505 |
40002:290 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.391408 |
40002:290 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 4.979644 |
40002:290 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccsc4CF)nn3)C2)cc1 | 5.778503 |
40002:290 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.388628 |
40002:290 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 4.962295 |
40002:290 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)CCCC1(F)F | 5.315075 |
40002:290 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 4.718659 |
40002:290 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccsc4CF)nn3)COC2)c(C)c1 | 6.319959 |
40002:290 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1)C(C)(C)C | 5.140077 |
40002:290 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.212188 |
40002:290 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.063635 |
40002:290 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 4.977847 |
40002:290 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccsc3CF)nn1)CO2 | 5.137167 |
40002:290 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.011285 |
40002:290 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.371569 |
40002:290 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.581947 |
40002:290 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)CCC1 | 5.722599 |
40002:290 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 4.325651 |
40002:290 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)c1 | 5.555636 |
40002:290 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccsc4CF)nn3)CC2)cc1 | 4.558643 |
40002:290 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccsc3CF)nn1)CC(C)(C)O2 | 6.252156 |
40002:290 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)(OC2CCC2)CC1 | 5.821855 |
40002:290 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.186583 |
40002:290 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)C2CCCCC2)c1 | 5.133362 |
40002:290 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)CC1 | 5.570239 |
40002:290 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 4.921803 |
40002:290 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 4.851352 |
40002:290 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1)c1csc2ccccc12 | 5.305533 |
40002:290 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)CCCOC1 | 5.518352 |
40002:290 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)c1 | 5.143933 |
40002:290 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)cc1 | 5.067578 |
40002:290 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)cc1 | 5.112831 |
40002:290 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 6.101093 |
40002:290 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.560316 |
40002:290 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)ccc1CS(C)(=O)=O | 5.50038 |
40002:290 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1)c1ccc2c(c1)OCCO2 | 5.724413 |
40002:290 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.364462 |
40002:290 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)c1C | 4.885423 |
40002:290 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)CCCC1 | 5.194438 |
40002:290 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 4.955768 |
40002:290 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccsc2CF)nn1 | 5.22869 |
40002:290 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccsc3CF)nn2)CC1 | 5.842343 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.