mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1533 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 4.997668 |
40002:1533 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)C(C)C)cc1 | 5.92376 |
40002:1533 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1)COC | 5.702364 |
40002:1533 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1)C1CCOCC1 | 5.378325 |
40002:1533 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.767078 |
40002:1533 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)c1 | 5.611391 |
40002:1533 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1)C1COc2ccccc2C1 | 5.600181 |
40002:1533 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.375407 |
40002:1533 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.471758 |
40002:1533 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.216919 |
40002:1533 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C4CCC(F)(F)CC4)nn3)C2)cc1 | 6.07088 |
40002:1533 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.469166 |
40002:1533 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.244195 |
40002:1533 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)CCCC1(F)F | 5.545277 |
40002:1533 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 4.841233 |
40002:1533 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C4CCC(F)(F)CC4)nn3)COC2)c(C)c1 | 6.506431 |
40002:1533 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1)C(C)(C)C | 6.036215 |
40002:1533 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 6.154322 |
40002:1533 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.641442 |
40002:1533 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.650679 |
40002:1533 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(C3CCC(F)(F)CC3)nn1)CO2 | 5.55666 |
40002:1533 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.22504 |
40002:1533 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 4.989309 |
40002:1533 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.471252 |
40002:1533 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)CCC1 | 5.983936 |
40002:1533 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.325868 |
40002:1533 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)c1 | 5.797646 |
40002:1533 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C4CCC(F)(F)CC4)nn3)CC2)cc1 | 5.492581 |
40002:1533 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C3CCC(F)(F)CC3)nn1)CC(C)(C)O2 | 6.537337 |
40002:1533 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)(OC2CCC2)CC1 | 5.689004 |
40002:1533 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.099537 |
40002:1533 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)C2CCCCC2)c1 | 5.694157 |
40002:1533 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)CC1 | 5.842913 |
40002:1533 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.502531 |
40002:1533 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 4.653165 |
40002:1533 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1)c1csc2ccccc12 | 5.916206 |
40002:1533 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)CCCOC1 | 5.574757 |
40002:1533 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)c1 | 5.915682 |
40002:1533 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)cc1 | 5.877938 |
40002:1533 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)cc1 | 5.895663 |
40002:1533 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 6.322186 |
40002:1533 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.688437 |
40002:1533 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)ccc1CS(C)(=O)=O | 5.957219 |
40002:1533 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1)c1ccc2c(c1)OCCO2 | 6.035468 |
40002:1533 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.794172 |
40002:1533 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)c1C | 5.874746 |
40002:1533 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)CCCC1 | 5.226403 |
40002:1533 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 5.052424 |
40002:1533 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(C2CCC(F)(F)CC2)nn1 | 4.783568 |
40002:1533 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C3CCC(F)(F)CC3)nn2)CC1 | 5.827916 |
40002:1568 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.524307 |
40002:1568 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)C(C)C)cc1 | 5.2798 |
40002:1568 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1)COC | 5.406403 |
40002:1568 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1)C1CCOCC1 | 5.44195 |
40002:1568 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.142819 |
40002:1568 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)c1 | 4.894995 |
40002:1568 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1)C1COc2ccccc2C1 | 5.50596 |
40002:1568 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.477463 |
40002:1568 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 6.470093 |
40002:1568 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.814695 |
40002:1568 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccc5ccccc45)nn3)C2)cc1 | 6.323019 |
40002:1568 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.694897 |
40002:1568 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 4.626164 |
40002:1568 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)CCCC1(F)F | 5.312032 |
40002:1568 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.025847 |
40002:1568 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccc5ccccc45)nn3)COC2)c(C)c1 | 6.418698 |
40002:1568 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1)C(C)(C)C | 5.133335 |
40002:1568 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.085783 |
40002:1568 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.529407 |
40002:1568 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.055844 |
40002:1568 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cccc4ccccc34)nn1)CO2 | 5.168137 |
40002:1568 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.780537 |
40002:1568 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.708595 |
40002:1568 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 6.556895 |
40002:1568 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)CCC1 | 6.028747 |
40002:1568 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 4.180243 |
40002:1568 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)c1 | 5.8919 |
40002:1568 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccc5ccccc45)nn3)CC2)cc1 | 4.990944 |
40002:1568 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cccc4ccccc34)nn1)CC(C)(C)O2 | 6.227991 |
40002:1568 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)(OC2CCC2)CC1 | 6.148586 |
40002:1568 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.308134 |
40002:1568 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)C2CCCCC2)c1 | 5.574682 |
40002:1568 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)CC1 | 6.157558 |
40002:1568 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 4.833962 |
40002:1568 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.068106 |
40002:1568 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1)c1csc2ccccc12 | 5.936375 |
40002:1568 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)CCCOC1 | 5.832937 |
40002:1568 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)c1 | 5.521875 |
40002:1568 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)cc1 | 5.435162 |
40002:1568 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)cc1 | 5.486027 |
40002:1568 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 6.33351 |
40002:1568 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.914212 |
40002:1568 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)ccc1CS(C)(=O)=O | 5.396383 |
40002:1568 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1)c1ccc2c(c1)OCCO2 | 6.101438 |
40002:1568 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.438535 |
40002:1568 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)c1C | 4.930835 |
40002:1568 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)CCCC1 | 5.301472 |
40002:1568 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.273499 |
40002:1568 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cccc3ccccc23)nn1 | 5.931055 |
40002:1568 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccc4ccccc34)nn2)CC1 | 6.244503 |
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