mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:377 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.032393 |
40002:377 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)C(C)C)cc1 | 5.446222 |
40002:377 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1)COC | 5.673431 |
40002:377 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1)C1CCOCC1 | 5.314595 |
40002:377 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.410031 |
40002:377 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)c1 | 4.84405 |
40002:377 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1)C1COc2ccccc2C1 | 5.267751 |
40002:377 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.189844 |
40002:377 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.234636 |
40002:377 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 4.894477 |
40002:377 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccn(C(F)(F)F)n4)nn3)C2)cc1 | 5.999586 |
40002:377 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.336218 |
40002:377 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.269731 |
40002:377 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)CCCC1(F)F | 5.75715 |
40002:377 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 4.676868 |
40002:377 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccn(C(F)(F)F)n4)nn3)COC2)c(C)c1 | 6.626886 |
40002:377 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1)C(C)(C)C | 5.541154 |
40002:377 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.855351 |
40002:377 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.349608 |
40002:377 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.282961 |
40002:377 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccn(C(F)(F)F)n3)nn1)CO2 | 5.383408 |
40002:377 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.212172 |
40002:377 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.179178 |
40002:377 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.420766 |
40002:377 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)CCC1 | 6.022563 |
40002:377 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 4.771726 |
40002:377 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)c1 | 5.556574 |
40002:377 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccn(C(F)(F)F)n4)nn3)CC2)cc1 | 4.980158 |
40002:377 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccn(C(F)(F)F)n3)nn1)CC(C)(C)O2 | 6.421393 |
40002:377 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)(OC2CCC2)CC1 | 5.913407 |
40002:377 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.036839 |
40002:377 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)C2CCCCC2)c1 | 5.44435 |
40002:377 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)CC1 | 5.663931 |
40002:377 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.283941 |
40002:377 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.20363 |
40002:377 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1)c1csc2ccccc12 | 5.358312 |
40002:377 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)CCCOC1 | 5.698303 |
40002:377 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)c1 | 5.292615 |
40002:377 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)cc1 | 5.416205 |
40002:377 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)cc1 | 5.407429 |
40002:377 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 6.308301 |
40002:377 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.767591 |
40002:377 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)ccc1CS(C)(=O)=O | 5.458032 |
40002:377 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1)c1ccc2c(c1)OCCO2 | 5.754787 |
40002:377 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.652311 |
40002:377 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)c1C | 5.199594 |
40002:377 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)CCCC1 | 5.26019 |
40002:377 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.181689 |
40002:377 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccn(C(F)(F)F)n2)nn1 | 5.044254 |
40002:377 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccn(C(F)(F)F)n3)nn2)CC1 | 5.75261 |
40002:378 | 65,807 | O=C(NCC1CC1c1ccco1)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 4.879856 |
40002:378 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)C(C)C)cc1 | 5.126226 |
40002:378 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1)COC | 5.370768 |
40002:378 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1)C1CCOCC1 | 5.100504 |
40002:378 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.131733 |
40002:378 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)c1 | 4.707092 |
40002:378 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1)C1COc2ccccc2C1 | 5.051128 |
40002:378 | 65,842 | O=C(NCC(F)c1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.00511 |
40002:378 | 65,843 | O=C(NC1(c2ccc(C3CCCC3)cc2)CCCC1)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.116275 |
40002:378 | 65,849 | O=C(NC1CCC(Cc2ccccc2)C1)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 4.735769 |
40002:378 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccnn4C(F)(F)F)nn3)C2)cc1 | 5.723938 |
40002:378 | 65,855 | O=C(NCCCCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.120048 |
40002:378 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.089362 |
40002:378 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)CCCC1(F)F | 5.496296 |
40002:378 | 65,863 | O=C(NCCCc1ccccc1)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 4.54754 |
40002:378 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccnn4C(F)(F)F)nn3)COC2)c(C)c1 | 6.358039 |
40002:378 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1)C(C)(C)C | 5.236347 |
40002:378 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.537027 |
40002:378 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.022037 |
40002:378 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.102893 |
40002:378 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccnn3C(F)(F)F)nn1)CO2 | 5.083511 |
40002:378 | 65,891 | O=C(Nc1csc(C2CCC2)c1)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.002001 |
40002:378 | 65,892 | O=C(NCC1(OCC2CCOC2)CCCCC1)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.170155 |
40002:378 | 65,905 | O=C(N[C@H](c1cccc2c1OCCO2)C1CCCCC1)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.223446 |
40002:378 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)CCC1 | 5.768742 |
40002:378 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 4.605959 |
40002:378 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)c1 | 5.31708 |
40002:378 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccnn4C(F)(F)F)nn3)CC2)cc1 | 4.769344 |
40002:378 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccnn3C(F)(F)F)nn1)CC(C)(C)O2 | 6.174186 |
40002:378 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)(OC2CCC2)CC1 | 5.733208 |
40002:378 | 65,938 | O=C(NCC1COCCS(=O)(=O)C1)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 4.946737 |
40002:378 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.199796 |
40002:378 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)CC1 | 5.422524 |
40002:378 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 4.982225 |
40002:378 | 65,952 | O=C(NOC1CCOC1)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.036114 |
40002:378 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1)c1csc2ccccc12 | 5.142873 |
40002:378 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)CCCOC1 | 5.492444 |
40002:378 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)c1 | 5.029918 |
40002:378 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)cc1 | 5.094051 |
40002:378 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)cc1 | 5.09768 |
40002:378 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.897097 |
40002:378 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.508556 |
40002:378 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.230902 |
40002:378 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1)c1ccc2c(c1)OCCO2 | 5.518484 |
40002:378 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 5.375723 |
40002:378 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)c1C | 4.939592 |
40002:378 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)CCCC1 | 5.03155 |
40002:378 | 66,029 | O=C(NOCc1csc2ccccc12)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 4.956049 |
40002:378 | 66,039 | O=C(NCC1CC2(CCCC2)C1)c1sccc1C=CCn1cc(-c2ccnn2C(F)(F)F)nn1 | 4.951762 |
40002:378 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccnn3C(F)(F)F)nn2)CC1 | 5.510795 |
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