mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:503 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.048588 |
40002:503 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)C(C)C)cc1 | 5.028269 |
40002:503 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1)COC | 5.41217 |
40002:503 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1)C1CCOCC1 | 5.057478 |
40002:503 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.188584 |
40002:503 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)c1 | 5.078107 |
40002:503 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1)C1COc2ccccc2C1 | 4.78578 |
40002:503 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.094328 |
40002:503 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 4.996526 |
40002:503 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 4.750275 |
40002:503 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4c(F)cc(C(F)(F)F)cc4F)nn3)C2)cc1 | 5.556769 |
40002:503 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.142422 |
40002:503 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.081106 |
40002:503 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)CCCC1(F)F | 5.39152 |
40002:503 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 4.802897 |
40002:503 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4c(F)cc(C(F)(F)F)cc4F)nn3)COC2)c(C)c1 | 6.21069 |
40002:503 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1)C(C)(C)C | 5.194769 |
40002:503 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.527484 |
40002:503 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.014061 |
40002:503 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 4.992693 |
40002:503 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3c(F)cc(C(F)(F)F)cc3F)nn1)CO2 | 4.939587 |
40002:503 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.035585 |
40002:503 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.477213 |
40002:503 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.178169 |
40002:503 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)CCC1 | 5.684324 |
40002:503 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 4.955014 |
40002:503 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)c1 | 5.195867 |
40002:503 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4c(F)cc(C(F)(F)F)cc4F)nn3)CC2)cc1 | 4.832363 |
40002:503 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3c(F)cc(C(F)(F)F)cc3F)nn1)CC(C)(C)O2 | 5.99175 |
40002:503 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)(OC2CCC2)CC1 | 5.851378 |
40002:503 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.102949 |
40002:503 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)C2CCCCC2)c1 | 5.204602 |
40002:503 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)CC1 | 5.316873 |
40002:503 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.141802 |
40002:503 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.135496 |
40002:503 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1)c1csc2ccccc12 | 4.953224 |
40002:503 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)CCCOC1 | 5.467278 |
40002:503 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)c1 | 5.018582 |
40002:503 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)cc1 | 5.136207 |
40002:503 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)cc1 | 5.121791 |
40002:503 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.555729 |
40002:503 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.362212 |
40002:503 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)ccc1CS(C)(=O)=O | 5.295706 |
40002:503 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1)c1ccc2c(c1)OCCO2 | 5.285474 |
40002:503 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.173411 |
40002:503 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)c1C | 5.063193 |
40002:503 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)CCCC1 | 5.145937 |
40002:503 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.106422 |
40002:503 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2c(F)cc(C(F)(F)F)cc2F)nn1 | 5.159681 |
40002:503 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3c(F)cc(C(F)(F)F)cc3F)nn2)CC1 | 5.585156 |
40002:504 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.817987 |
40002:504 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)C(C)C)cc1 | 4.810774 |
40002:504 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1)COC | 5.114417 |
40002:504 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1)C1CCOCC1 | 4.849246 |
40002:504 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.974073 |
40002:504 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)c1 | 4.835824 |
40002:504 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1)C1COc2ccccc2C1 | 4.691786 |
40002:504 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.891608 |
40002:504 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.944467 |
40002:504 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.643596 |
40002:504 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cccc(C(F)(F)F)c4F)nn3)C2)cc1 | 5.447504 |
40002:504 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 5.01048 |
40002:504 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.950157 |
40002:504 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)CCCC1(F)F | 5.281354 |
40002:504 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.599424 |
40002:504 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cccc(C(F)(F)F)c4F)nn3)COC2)c(C)c1 | 6.120909 |
40002:504 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1)C(C)(C)C | 4.90346 |
40002:504 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 5.344906 |
40002:504 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.853232 |
40002:504 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.868657 |
40002:504 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3cccc(C(F)(F)F)c3F)nn1)CO2 | 4.827278 |
40002:504 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.85554 |
40002:504 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 5.240217 |
40002:504 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 5.091911 |
40002:504 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)CCC1 | 5.501469 |
40002:504 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.626722 |
40002:504 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)c1 | 5.0572 |
40002:504 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cccc(C(F)(F)F)c4F)nn3)CC2)cc1 | 4.600039 |
40002:504 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cccc(C(F)(F)F)c3F)nn1)CC(C)(C)O2 | 5.825299 |
40002:504 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)(OC2CCC2)CC1 | 5.66864 |
40002:504 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 5.144124 |
40002:504 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)C2CCCCC2)c1 | 4.976723 |
40002:504 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)CC1 | 5.23378 |
40002:504 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.92846 |
40002:504 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.792108 |
40002:504 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1)c1csc2ccccc12 | 4.853967 |
40002:504 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)CCCOC1 | 5.325838 |
40002:504 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)c1 | 4.863177 |
40002:504 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)cc1 | 4.924243 |
40002:504 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)cc1 | 4.93325 |
40002:504 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 5.446112 |
40002:504 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 5.196989 |
40002:504 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)ccc1CS(C)(=O)=O | 5.222959 |
40002:504 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1)c1ccc2c(c1)OCCO2 | 5.19038 |
40002:504 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 5.015096 |
40002:504 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)c1C | 4.800224 |
40002:504 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)CCCC1 | 5.145291 |
40002:504 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 4.754348 |
40002:504 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2cccc(C(F)(F)F)c2F)nn1 | 5.076059 |
40002:504 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cccc(C(F)(F)F)c3F)nn2)CC1 | 5.451268 |
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