mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:505 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.857119 |
40002:505 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)C(C)C)cc1 | 4.873146 |
40002:505 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1)COC | 5.096195 |
40002:505 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1)C1CCOCC1 | 4.923498 |
40002:505 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.97981 |
40002:505 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)c1 | 4.939806 |
40002:505 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1)C1COc2ccccc2C1 | 4.819203 |
40002:505 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.92214 |
40002:505 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.89648 |
40002:505 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.666678 |
40002:505 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(C(F)(F)F)c(F)c4)nn3)C2)cc1 | 5.499272 |
40002:505 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.996728 |
40002:505 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.890429 |
40002:505 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)CCCC1(F)F | 5.312049 |
40002:505 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.533689 |
40002:505 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(C(F)(F)F)c(F)c4)nn3)COC2)c(C)c1 | 6.127173 |
40002:505 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1)C(C)(C)C | 5.005618 |
40002:505 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 5.375859 |
40002:505 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.92909 |
40002:505 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 5.004288 |
40002:505 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccc(C(F)(F)F)c(F)c3)nn1)CO2 | 4.949822 |
40002:505 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.922567 |
40002:505 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 5.137256 |
40002:505 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 5.048122 |
40002:505 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)CCC1 | 5.551096 |
40002:505 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.738805 |
40002:505 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)c1 | 5.114652 |
40002:505 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(C(F)(F)F)c(F)c4)nn3)CC2)cc1 | 4.72258 |
40002:505 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(C(F)(F)F)c(F)c3)nn1)CC(C)(C)O2 | 5.839311 |
40002:505 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)(OC2CCC2)CC1 | 5.601065 |
40002:505 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 5.142088 |
40002:505 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)C2CCCCC2)c1 | 5.014044 |
40002:505 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)CC1 | 5.267664 |
40002:505 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.96276 |
40002:505 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.818276 |
40002:505 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1)c1csc2ccccc12 | 4.921743 |
40002:505 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)CCCOC1 | 5.284682 |
40002:505 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)c1 | 4.918181 |
40002:505 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)cc1 | 5.041966 |
40002:505 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)cc1 | 5.006213 |
40002:505 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 5.481184 |
40002:505 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 5.224296 |
40002:505 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)ccc1CS(C)(=O)=O | 5.300113 |
40002:505 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1)c1ccc2c(c1)OCCO2 | 5.196894 |
40002:505 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 5.148414 |
40002:505 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)c1C | 4.862982 |
40002:505 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)CCCC1 | 5.175376 |
40002:505 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 4.803971 |
40002:505 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccc(C(F)(F)F)c(F)c2)nn1 | 5.021414 |
40002:505 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)(F)F)c(F)c3)nn2)CC1 | 5.433679 |
40002:507 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.862855 |
40002:507 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)C(C)C)cc1 | 4.857512 |
40002:507 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1)COC | 5.145361 |
40002:507 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1)C1CCOCC1 | 4.868743 |
40002:507 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.976366 |
40002:507 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)c1 | 4.81807 |
40002:507 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1)C1COc2ccccc2C1 | 4.72226 |
40002:507 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.920075 |
40002:507 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.931727 |
40002:507 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.648634 |
40002:507 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccc(F)c4C(F)(F)F)nn3)C2)cc1 | 5.447517 |
40002:507 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 5.011267 |
40002:507 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.943122 |
40002:507 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)CCCC1(F)F | 5.212083 |
40002:507 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.603781 |
40002:507 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccc(F)c4C(F)(F)F)nn3)COC2)c(C)c1 | 6.173641 |
40002:507 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1)C(C)(C)C | 4.937915 |
40002:507 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 5.326218 |
40002:507 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.849169 |
40002:507 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.866768 |
40002:507 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cccc(F)c3C(F)(F)F)nn1)CO2 | 4.809599 |
40002:507 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.857025 |
40002:507 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 5.242951 |
40002:507 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 5.107999 |
40002:507 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)CCC1 | 5.556645 |
40002:507 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.617459 |
40002:507 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)c1 | 5.056798 |
40002:507 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccc(F)c4C(F)(F)F)nn3)CC2)cc1 | 4.60103 |
40002:507 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cccc(F)c3C(F)(F)F)nn1)CC(C)(C)O2 | 5.869633 |
40002:507 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.634383 |
40002:507 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 5.113692 |
40002:507 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)C2CCCCC2)c1 | 4.998917 |
40002:507 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)CC1 | 5.187089 |
40002:507 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.92524 |
40002:507 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.784203 |
40002:507 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1)c1csc2ccccc12 | 4.849272 |
40002:507 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)CCCOC1 | 5.292131 |
40002:507 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)c1 | 4.862898 |
40002:507 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)cc1 | 4.934579 |
40002:507 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)cc1 | 4.934066 |
40002:507 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 5.47628 |
40002:507 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 5.185375 |
40002:507 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.195679 |
40002:507 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.198821 |
40002:507 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 5.047813 |
40002:507 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)c1C | 4.866922 |
40002:507 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)CCCC1 | 5.112785 |
40002:507 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 4.745422 |
40002:507 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cccc(F)c2C(F)(F)F)nn1 | 5.020172 |
40002:507 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccc(F)c3C(F)(F)F)nn2)CC1 | 5.405643 |
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