mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:434 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.627914 |
40002:434 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)C(C)C)cc1 | 5.731407 |
40002:434 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1)COC | 5.946313 |
40002:434 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1)C1CCOCC1 | 5.810693 |
40002:434 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.527937 |
40002:434 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)c1 | 5.510888 |
40002:434 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1)C1COc2ccccc2C1 | 5.911845 |
40002:434 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.685772 |
40002:434 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 6.430131 |
40002:434 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.959277 |
40002:434 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4ncn5-c4ccccc4)nn3)C2)cc1 | 6.435169 |
40002:434 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.894414 |
40002:434 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 4.944949 |
40002:434 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)CCCC1(F)F | 5.617315 |
40002:434 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.308144 |
40002:434 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4ncn5-c4ccccc4)nn3)COC2)c(C)c1 | 6.531974 |
40002:434 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1)C(C)(C)C | 5.731461 |
40002:434 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.889764 |
40002:434 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.761218 |
40002:434 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.808841 |
40002:434 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ncnc4c3ncn4-c3ccccc3)nn1)CO2 | 5.727347 |
40002:434 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.984215 |
40002:434 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.887409 |
40002:434 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 6.484582 |
40002:434 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)CCC1 | 6.439729 |
40002:434 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.131421 |
40002:434 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)c1 | 6.150505 |
40002:434 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncnc5c4ncn5-c4ccccc4)nn3)CC2)cc1 | 5.753954 |
40002:434 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ncnc4c3ncn4-c3ccccc3)nn1)CC(C)(C)O2 | 6.59944 |
40002:434 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)(OC2CCC2)CC1 | 6.126947 |
40002:434 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.337545 |
40002:434 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)C2CCCCC2)c1 | 5.897247 |
40002:434 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)CC1 | 6.200221 |
40002:434 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.171233 |
40002:434 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.511245 |
40002:434 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1)c1csc2ccccc12 | 6.127707 |
40002:434 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)CCCOC1 | 6.092121 |
40002:434 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)c1 | 5.88048 |
40002:434 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)cc1 | 5.624897 |
40002:434 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)cc1 | 5.822268 |
40002:434 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 6.508979 |
40002:434 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.980461 |
40002:434 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)ccc1CS(C)(=O)=O | 5.85812 |
40002:434 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1)c1ccc2c(c1)OCCO2 | 6.443001 |
40002:434 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.892924 |
40002:434 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)c1C | 5.411092 |
40002:434 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)CCCC1 | 5.740263 |
40002:434 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.823781 |
40002:434 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ncnc3c2ncn3-c2ccccc2)nn1 | 5.671224 |
40002:434 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncnc4c3ncn4-c3ccccc3)nn2)CC1 | 6.258069 |
40002:441 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.509737 |
40002:441 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)C(C)C)cc1 | 5.651052 |
40002:441 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1)COC | 6.009722 |
40002:441 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1)C1CCOCC1 | 5.657924 |
40002:441 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.718267 |
40002:441 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)c1 | 5.611454 |
40002:441 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1)C1COc2ccccc2C1 | 5.68837 |
40002:441 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.731451 |
40002:441 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 6.09341 |
40002:441 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.650634 |
40002:441 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccnc5c(F)cccc45)nn3)C2)cc1 | 6.454461 |
40002:441 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.949859 |
40002:441 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.136557 |
40002:441 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)CCCC1(F)F | 5.770361 |
40002:441 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.215608 |
40002:441 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccnc5c(F)cccc45)nn3)COC2)c(C)c1 | 6.596904 |
40002:441 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1)C(C)(C)C | 5.704338 |
40002:441 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.764307 |
40002:441 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.704935 |
40002:441 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.635509 |
40002:441 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccnc4c(F)cccc34)nn1)CO2 | 5.798202 |
40002:441 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.763995 |
40002:441 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.792103 |
40002:441 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 6.209503 |
40002:441 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)CCC1 | 6.232925 |
40002:441 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 4.945753 |
40002:441 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)c1 | 6.112385 |
40002:441 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccnc5c(F)cccc45)nn3)CC2)cc1 | 5.527424 |
40002:441 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccnc4c(F)cccc34)nn1)CC(C)(C)O2 | 6.496759 |
40002:441 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)(OC2CCC2)CC1 | 6.181225 |
40002:441 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.667508 |
40002:441 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)C2CCCCC2)c1 | 5.914259 |
40002:441 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)CC1 | 6.121832 |
40002:441 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.257748 |
40002:441 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.267894 |
40002:441 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1)c1csc2ccccc12 | 6.090756 |
40002:441 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)CCCOC1 | 6.070948 |
40002:441 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)c1 | 5.953167 |
40002:441 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)cc1 | 5.651063 |
40002:441 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)cc1 | 5.795767 |
40002:441 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 6.741849 |
40002:441 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.988214 |
40002:441 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)ccc1CS(C)(=O)=O | 6.012837 |
40002:441 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1)c1ccc2c(c1)OCCO2 | 6.306521 |
40002:441 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.905214 |
40002:441 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)c1C | 5.624239 |
40002:441 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)CCCC1 | 5.740367 |
40002:441 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.725948 |
40002:441 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccnc3c(F)cccc23)nn1 | 5.587611 |
40002:441 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccnc4c(F)cccc34)nn2)CC1 | 6.4143 |
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