mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:481 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.058235 |
40002:481 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)C(C)C)cc1 | 5.247018 |
40002:481 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1)COC | 5.397762 |
40002:481 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1)C1CCOCC1 | 5.370327 |
40002:481 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.154432 |
40002:481 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)c1 | 5.144615 |
40002:481 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1)C1COc2ccccc2C1 | 5.331044 |
40002:481 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.30981 |
40002:481 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.531128 |
40002:481 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.102121 |
40002:481 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccc(C(F)F)c4)nn3)C2)cc1 | 6.056591 |
40002:481 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.329523 |
40002:481 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 4.720588 |
40002:481 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)CCCC1(F)F | 5.403851 |
40002:481 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 4.741988 |
40002:481 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccc(C(F)F)c4)nn3)COC2)c(C)c1 | 6.360349 |
40002:481 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1)C(C)(C)C | 5.034894 |
40002:481 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.590745 |
40002:481 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.341009 |
40002:481 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.165056 |
40002:481 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cccc(C(F)F)c3)nn1)CO2 | 5.165133 |
40002:481 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.19526 |
40002:481 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.444947 |
40002:481 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.759398 |
40002:481 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)CCC1 | 5.676754 |
40002:481 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 4.619966 |
40002:481 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)c1 | 5.698918 |
40002:481 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccc(C(F)F)c4)nn3)CC2)cc1 | 4.856885 |
40002:481 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cccc(C(F)F)c3)nn1)CC(C)(C)O2 | 6.145626 |
40002:481 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)(OC2CCC2)CC1 | 6.019304 |
40002:481 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.422591 |
40002:481 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)C2CCCCC2)c1 | 5.443522 |
40002:481 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)CC1 | 5.858408 |
40002:481 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 4.952209 |
40002:481 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 4.860783 |
40002:481 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1)c1csc2ccccc12 | 5.610856 |
40002:481 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)CCCOC1 | 5.747264 |
40002:481 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)c1 | 5.400263 |
40002:481 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)cc1 | 5.165658 |
40002:481 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)cc1 | 5.452356 |
40002:481 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 6.121104 |
40002:481 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.775528 |
40002:481 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)ccc1CS(C)(=O)=O | 5.321094 |
40002:481 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1)c1ccc2c(c1)OCCO2 | 5.779576 |
40002:481 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.564309 |
40002:481 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)c1C | 5.216842 |
40002:481 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)CCCC1 | 5.266318 |
40002:481 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.036893 |
40002:481 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cccc(C(F)F)c2)nn1 | 5.058516 |
40002:481 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)F)c3)nn2)CC1 | 5.955102 |
40002:482 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 5.034122 |
40002:482 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)C(C)C)cc1 | 4.836314 |
40002:482 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1)COC | 4.94324 |
40002:482 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1)C1CCOCC1 | 4.936637 |
40002:482 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.977572 |
40002:482 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)c1 | 4.619529 |
40002:482 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1)C1COc2ccccc2C1 | 4.94703 |
40002:482 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.805851 |
40002:482 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.917447 |
40002:482 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.785481 |
40002:482 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(F)(F)C(F)(F)F)nn3)C2)cc1 | 5.324022 |
40002:482 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.815468 |
40002:482 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.878868 |
40002:482 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)CCCC1(F)F | 5.315886 |
40002:482 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.467585 |
40002:482 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(F)(F)C(F)(F)F)nn3)COC2)c(C)c1 | 5.931519 |
40002:482 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1)C(C)(C)C | 4.995329 |
40002:482 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 5.336754 |
40002:482 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.921224 |
40002:482 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 5.062388 |
40002:482 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1)CO2 | 4.7722 |
40002:482 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 5.069067 |
40002:482 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 5.078252 |
40002:482 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.953879 |
40002:482 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)CCC1 | 5.407678 |
40002:482 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.712689 |
40002:482 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)c1 | 5.125806 |
40002:482 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(F)(F)C(F)(F)F)nn3)CC2)cc1 | 4.712786 |
40002:482 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1)CC(C)(C)O2 | 5.725419 |
40002:482 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.422346 |
40002:482 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.925435 |
40002:482 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)C2CCCCC2)c1 | 4.846105 |
40002:482 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)CC1 | 5.238517 |
40002:482 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.948793 |
40002:482 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 5.109465 |
40002:482 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1)c1csc2ccccc12 | 4.715135 |
40002:482 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)CCCOC1 | 5.113837 |
40002:482 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)c1 | 4.716646 |
40002:482 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)cc1 | 4.923571 |
40002:482 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)cc1 | 4.880667 |
40002:482 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 5.113881 |
40002:482 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 5.349314 |
40002:482 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.066884 |
40002:482 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.118835 |
40002:482 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 5.204341 |
40002:482 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)c1C | 4.606748 |
40002:482 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)CCCC1 | 4.645411 |
40002:482 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 4.676601 |
40002:482 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(C(F)(F)C(F)(F)F)nn1 | 5.197547 |
40002:482 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(F)(F)C(F)(F)F)nn2)CC1 | 5.264272 |
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