mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:535 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 4.929819 |
40002:535 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)C(C)C)cc1 | 5.228283 |
40002:535 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1)COC | 5.410558 |
40002:535 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1)C1CCOCC1 | 5.326519 |
40002:535 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.148395 |
40002:535 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)c1 | 5.269504 |
40002:535 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1)C1COc2ccccc2C1 | 5.148071 |
40002:535 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.176055 |
40002:535 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.222066 |
40002:535 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 4.902139 |
40002:535 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(C(F)F)c(F)c4)nn3)C2)cc1 | 5.862052 |
40002:535 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.189698 |
40002:535 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 4.800611 |
40002:535 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)CCCC1(F)F | 5.438986 |
40002:535 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 4.63927 |
40002:535 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(C(F)F)c(F)c4)nn3)COC2)c(C)c1 | 6.29768 |
40002:535 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1)C(C)(C)C | 5.217028 |
40002:535 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.598774 |
40002:535 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.232918 |
40002:535 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.153966 |
40002:535 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccc(C(F)F)c(F)c3)nn1)CO2 | 5.171102 |
40002:535 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.060282 |
40002:535 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.409784 |
40002:535 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.525822 |
40002:535 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)CCC1 | 5.671767 |
40002:535 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 4.81744 |
40002:535 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)c1 | 5.500899 |
40002:535 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(C(F)F)c(F)c4)nn3)CC2)cc1 | 4.91434 |
40002:535 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(C(F)F)c(F)c3)nn1)CC(C)(C)O2 | 6.123449 |
40002:535 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)(OC2CCC2)CC1 | 5.916082 |
40002:535 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.456812 |
40002:535 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)C2CCCCC2)c1 | 5.448434 |
40002:535 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)CC1 | 5.69276 |
40002:535 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.021783 |
40002:535 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 4.867619 |
40002:535 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1)c1csc2ccccc12 | 5.369738 |
40002:535 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)CCCOC1 | 5.623038 |
40002:535 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)c1 | 5.253671 |
40002:535 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)cc1 | 5.168016 |
40002:535 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)cc1 | 5.308022 |
40002:535 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.932639 |
40002:535 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.598486 |
40002:535 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)ccc1CS(C)(=O)=O | 5.471231 |
40002:535 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1)c1ccc2c(c1)OCCO2 | 5.589805 |
40002:535 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.447651 |
40002:535 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)c1C | 5.185385 |
40002:535 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)CCCC1 | 5.251772 |
40002:535 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.028105 |
40002:535 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccc(C(F)F)c(F)c2)nn1 | 5.018193 |
40002:535 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C(F)F)c(F)c3)nn2)CC1 | 5.857293 |
40002:543 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.742039 |
40002:543 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)C(C)C)cc1 | 4.912939 |
40002:543 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1)COC | 5.289467 |
40002:543 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1)C1CCOCC1 | 4.870122 |
40002:543 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 5.054568 |
40002:543 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)c1 | 4.859529 |
40002:543 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1)C1COc2ccccc2C1 | 4.822876 |
40002:543 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.818553 |
40002:543 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 5.01317 |
40002:543 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.747284 |
40002:543 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4c(F)c(F)nc(F)c4F)nn3)C2)cc1 | 5.343997 |
40002:543 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.884939 |
40002:543 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 5.050471 |
40002:543 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)CCCC1(F)F | 5.231353 |
40002:543 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.603962 |
40002:543 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4c(F)c(F)nc(F)c4F)nn3)COC2)c(C)c1 | 5.923234 |
40002:543 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1)C(C)(C)C | 5.002592 |
40002:543 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 5.291954 |
40002:543 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.937368 |
40002:543 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.971877 |
40002:543 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3c(F)c(F)nc(F)c3F)nn1)CO2 | 4.544578 |
40002:543 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.850967 |
40002:543 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 5.289849 |
40002:543 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 5.050334 |
40002:543 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)CCC1 | 5.545383 |
40002:543 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.764702 |
40002:543 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)c1 | 5.005446 |
40002:543 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4c(F)c(F)nc(F)c4F)nn3)CC2)cc1 | 4.656393 |
40002:543 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3c(F)c(F)nc(F)c3F)nn1)CC(C)(C)O2 | 5.862616 |
40002:543 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)(OC2CCC2)CC1 | 5.629808 |
40002:543 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.734706 |
40002:543 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)C2CCCCC2)c1 | 5.023025 |
40002:543 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)CC1 | 5.230466 |
40002:543 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.970734 |
40002:543 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.82405 |
40002:543 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1)c1csc2ccccc12 | 4.682424 |
40002:543 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)CCCOC1 | 5.294531 |
40002:543 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)c1 | 4.806876 |
40002:543 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)cc1 | 4.786619 |
40002:543 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)cc1 | 4.936841 |
40002:543 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 5.282975 |
40002:543 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 5.289444 |
40002:543 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)ccc1CS(C)(=O)=O | 5.121147 |
40002:543 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1)c1ccc2c(c1)OCCO2 | 5.051282 |
40002:543 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 5.160969 |
40002:543 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)c1C | 4.821488 |
40002:543 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)CCCC1 | 4.691493 |
40002:543 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 4.717467 |
40002:543 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2c(F)c(F)nc(F)c2F)nn1 | 5.209176 |
40002:543 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3c(F)c(F)nc(F)c3F)nn2)CC1 | 5.406048 |
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