mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:511 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 4.959443 |
40002:511 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)C(C)C)cc1 | 4.952495 |
40002:511 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1)COC | 5.275379 |
40002:511 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1)C1CCOCC1 | 5.041507 |
40002:511 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.102208 |
40002:511 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)c1 | 4.936488 |
40002:511 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1)C1COc2ccccc2C1 | 4.859934 |
40002:511 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.048597 |
40002:511 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.048766 |
40002:511 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 4.741743 |
40002:511 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(F)ccc4C(F)(F)F)nn3)C2)cc1 | 5.558007 |
40002:511 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.125262 |
40002:511 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.009773 |
40002:511 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)CCCC1(F)F | 5.424384 |
40002:511 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 4.671827 |
40002:511 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(F)ccc4C(F)(F)F)nn3)COC2)c(C)c1 | 6.264459 |
40002:511 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1)C(C)(C)C | 5.120179 |
40002:511 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.503194 |
40002:511 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 4.944424 |
40002:511 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 4.987037 |
40002:511 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cc(F)ccc3C(F)(F)F)nn1)CO2 | 4.960758 |
40002:511 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 4.999665 |
40002:511 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.370927 |
40002:511 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.229434 |
40002:511 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)CCC1 | 5.644247 |
40002:511 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 4.727451 |
40002:511 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)c1 | 5.262219 |
40002:511 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(F)ccc4C(F)(F)F)nn3)CC2)cc1 | 4.722188 |
40002:511 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc(F)ccc3C(F)(F)F)nn1)CC(C)(C)O2 | 5.994443 |
40002:511 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.798403 |
40002:511 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.186222 |
40002:511 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.122685 |
40002:511 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)CC1 | 5.326282 |
40002:511 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.068908 |
40002:511 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 4.996252 |
40002:511 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1)c1csc2ccccc12 | 5.014917 |
40002:511 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)CCCOC1 | 5.421035 |
40002:511 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)c1 | 5.00069 |
40002:511 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)cc1 | 5.091272 |
40002:511 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)cc1 | 5.042779 |
40002:511 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.678241 |
40002:511 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.35571 |
40002:511 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.329487 |
40002:511 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.325971 |
40002:511 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.219019 |
40002:511 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)c1C | 4.995544 |
40002:511 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)CCCC1 | 5.230611 |
40002:511 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 4.954831 |
40002:511 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cc(F)ccc2C(F)(F)F)nn1 | 5.13156 |
40002:511 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(F)ccc3C(F)(F)F)nn2)CC1 | 5.564286 |
40002:512 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 4.96235 |
40002:512 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)C(C)C)cc1 | 4.936075 |
40002:512 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1)COC | 5.263178 |
40002:512 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1)C1CCOCC1 | 5.024732 |
40002:512 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.121982 |
40002:512 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)c1 | 4.937154 |
40002:512 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1)C1COc2ccccc2C1 | 4.85192 |
40002:512 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.042721 |
40002:512 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.068816 |
40002:512 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 4.75796 |
40002:512 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)ccc4F)nn3)C2)cc1 | 5.558057 |
40002:512 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.14051 |
40002:512 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.021087 |
40002:512 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)CCCC1(F)F | 5.413496 |
40002:512 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 4.663858 |
40002:512 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)ccc4F)nn3)COC2)c(C)c1 | 6.253742 |
40002:512 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1)C(C)(C)C | 5.092214 |
40002:512 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.493493 |
40002:512 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 4.94279 |
40002:512 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 4.986172 |
40002:512 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cc(C(F)(F)F)ccc3F)nn1)CO2 | 4.956489 |
40002:512 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.011009 |
40002:512 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.377224 |
40002:512 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.23718 |
40002:512 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)CCC1 | 5.631454 |
40002:512 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 4.727687 |
40002:512 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)c1 | 5.249786 |
40002:512 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C(F)(F)F)ccc4F)nn3)CC2)cc1 | 4.711355 |
40002:512 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc(C(F)(F)F)ccc3F)nn1)CC(C)(C)O2 | 5.972868 |
40002:512 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)(OC2CCC2)CC1 | 5.796746 |
40002:512 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.168737 |
40002:512 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)C2CCCCC2)c1 | 5.110598 |
40002:512 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)CC1 | 5.333495 |
40002:512 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.071834 |
40002:512 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 4.960384 |
40002:512 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1)c1csc2ccccc12 | 4.997488 |
40002:512 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)CCCOC1 | 5.412316 |
40002:512 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)c1 | 4.998631 |
40002:512 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)cc1 | 5.071755 |
40002:512 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)cc1 | 5.049333 |
40002:512 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.676568 |
40002:512 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.337627 |
40002:512 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)ccc1CS(C)(=O)=O | 5.308585 |
40002:512 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1)c1ccc2c(c1)OCCO2 | 5.324453 |
40002:512 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.205662 |
40002:512 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)c1C | 4.974544 |
40002:512 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)CCCC1 | 5.211055 |
40002:512 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 4.946235 |
40002:512 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cc(C(F)(F)F)ccc2F)nn1 | 5.12999 |
40002:512 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(F)(F)F)ccc3F)nn2)CC1 | 5.567279 |
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