mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:2209 | 65,807 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)CC1 | 5.099908 |
40002:2209 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)C(C)C)cc1 | 5.764494 |
40002:2209 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1)COC | 5.419579 |
40002:2209 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1)C1CCOCC1 | 5.399166 |
40002:2209 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1 | 5.391797 |
40002:2209 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)c1 | 5.866954 |
40002:2209 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1)C1COc2ccccc2C1 | 5.714931 |
40002:2209 | 65,842 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)CC1 | 5.466611 |
40002:2209 | 65,843 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)CC1 | 5.533699 |
40002:2209 | 65,849 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)CC1 | 5.45254 |
40002:2209 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)N4CCN(C)CC4)nn3)C2)cc1 | 5.830857 |
40002:2209 | 65,855 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)CC1 | 5.356828 |
40002:2209 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1 | 5.300226 |
40002:2209 | 65,860 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)CC1 | 5.1755 |
40002:2209 | 65,863 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)CC1 | 4.893232 |
40002:2209 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(C)N4CCN(C)CC4)nn3)COC2)c(C)c1 | 6.086064 |
40002:2209 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1)C(C)(C)C | 5.733656 |
40002:2209 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1 | 5.896742 |
40002:2209 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1 | 5.50584 |
40002:2209 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1 | 5.662822 |
40002:2209 | 65,888 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)CC1 | 4.62767 |
40002:2209 | 65,891 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)CC1 | 5.717355 |
40002:2209 | 65,892 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)CC1 | 4.750485 |
40002:2209 | 65,905 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)CC1 | 5.747168 |
40002:2209 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)CCC1 | 5.475927 |
40002:2209 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1 | 5.449305 |
40002:2209 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)c1 | 5.835365 |
40002:2209 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(C)N4CCN(C)CC4)nn3)CC2)cc1 | 5.526389 |
40002:2209 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N3CCN(C)CC3)nn1)CC(C)(C)O2 | 5.95494 |
40002:2209 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)(OC2CCC2)CC1 | 5.431493 |
40002:2209 | 65,938 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CC1 | 4.444127 |
40002:2209 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)C2CCCCC2)c1 | 5.42854 |
40002:2209 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)CC1 | 5.892637 |
40002:2209 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1 | 5.489756 |
40002:2209 | 65,952 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)CC1 | 4.660859 |
40002:2209 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1)c1csc2ccccc12 | 5.844617 |
40002:2209 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)CCCOC1 | 5.172733 |
40002:2209 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)c1 | 5.648222 |
40002:2209 | 65,981 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)CC1 | 5.215651 |
40002:2209 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)cc1 | 5.634709 |
40002:2209 | 65,986 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)CC1 | 5.306293 |
40002:2209 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1 | 5.329531 |
40002:2209 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)ccc1CS(C)(=O)=O | 5.892236 |
40002:2209 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1)c1ccc2c(c1)OCCO2 | 5.768571 |
40002:2209 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCN(C)CC2)nn1 | 5.73311 |
40002:2209 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)c1C | 5.674093 |
40002:2209 | 66,021 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)CC1 | 5.043759 |
40002:2209 | 66,029 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)CC1 | 5.569639 |
40002:2209 | 66,039 | CN1CCN(C(C)(C)c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)CC1 | 5.075626 |
40002:2209 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCN(C)CC3)nn2)CC1 | 5.823895 |
40002:2210 | 65,807 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)N1CCCCC1 | 4.972735 |
40002:2210 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)C(C)C)cc1 | 5.701068 |
40002:2210 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1)COC | 5.20363 |
40002:2210 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1)C1CCOCC1 | 5.320412 |
40002:2210 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1 | 5.286572 |
40002:2210 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)c1 | 5.717234 |
40002:2210 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1)C1COc2ccccc2C1 | 5.734514 |
40002:2210 | 65,842 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)N1CCCCC1 | 5.413551 |
40002:2210 | 65,843 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)N1CCCCC1 | 5.422936 |
40002:2210 | 65,849 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)N1CCCCC1 | 5.419195 |
40002:2210 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)N4CCCCC4)nn3)C2)cc1 | 5.888835 |
40002:2210 | 65,855 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)N1CCCCC1 | 5.271035 |
40002:2210 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1 | 5.125563 |
40002:2210 | 65,860 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)N1CCCCC1 | 4.741819 |
40002:2210 | 65,863 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)N1CCCCC1 | 4.80374 |
40002:2210 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(C(C)(C)N4CCCCC4)nn3)COC2)c(C)c1 | 6.13835 |
40002:2210 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1)C(C)(C)C | 5.7003 |
40002:2210 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1 | 5.784403 |
40002:2210 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1 | 5.476087 |
40002:2210 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1 | 5.425332 |
40002:2210 | 65,888 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)N1CCCCC1 | 4.651063 |
40002:2210 | 65,891 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)N1CCCCC1 | 5.353818 |
40002:2210 | 65,892 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)N1CCCCC1 | 4.360028 |
40002:2210 | 65,905 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)N1CCCCC1 | 5.599932 |
40002:2210 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)CCC1 | 5.489117 |
40002:2210 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1 | 5.156436 |
40002:2210 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)c1 | 5.84007 |
40002:2210 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(C(C)(C)N4CCCCC4)nn3)CC2)cc1 | 5.344235 |
40002:2210 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N3CCCCC3)nn1)CC(C)(C)O2 | 5.988121 |
40002:2210 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)(OC2CCC2)CC1 | 5.254846 |
40002:2210 | 65,938 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)N1CCCCC1 | 4.305901 |
40002:2210 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)C2CCCCC2)c1 | 5.320616 |
40002:2210 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)CC1 | 5.91922 |
40002:2210 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1 | 5.259464 |
40002:2210 | 65,952 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)N1CCCCC1 | 4.234914 |
40002:2210 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1)c1csc2ccccc12 | 5.877688 |
40002:2210 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)CCCOC1 | 4.981766 |
40002:2210 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)c1 | 5.60389 |
40002:2210 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)cc1 | 5.280345 |
40002:2210 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)cc1 | 5.645919 |
40002:2210 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1 | 5.554977 |
40002:2210 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1 | 5.180261 |
40002:2210 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)ccc1CS(C)(=O)=O | 5.800017 |
40002:2210 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1)c1ccc2c(c1)OCCO2 | 5.696082 |
40002:2210 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(C(C)(C)N2CCCCC2)nn1 | 5.632567 |
40002:2210 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)c1C | 5.614825 |
40002:2210 | 66,021 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)N1CCCCC1 | 4.821744 |
40002:2210 | 66,029 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)N1CCCCC1 | 5.099642 |
40002:2210 | 66,039 | CC(C)(c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)N1CCCCC1 | 4.553555 |
40002:2210 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N3CCCCC3)nn2)CC1 | 5.749424 |
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