mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1919 | 65,807 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1 | 4.997303 |
40002:1919 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(CC)CC)nn2)C(C)C)cc1 | 5.096368 |
40002:1919 | 65,822 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(C)(CC)COC)nn1 | 5.406914 |
40002:1919 | 65,828 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@@H](c2sccc2C)C2CCOCC2)nn1 | 5.500162 |
40002:1919 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(CC)CC)nn1 | 5.049811 |
40002:1919 | 65,835 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2cc(OC)ccc2Sc2ccccc2)nn1 | 5.931163 |
40002:1919 | 65,841 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)C2COc3ccccc3C2)nn1 | 5.09976 |
40002:1919 | 65,842 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1 | 5.372133 |
40002:1919 | 65,843 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1 | 5.291441 |
40002:1919 | 65,849 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1 | 5.348836 |
40002:1919 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(C(C)(C)N(CC)CC)nn3)C2)cc1 | 5.529811 |
40002:1919 | 65,855 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1 | 5.295917 |
40002:1919 | 65,858 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2cc(S(F)(F)(F)(F)F)ccc2OC)nn1 | 5.161101 |
40002:1919 | 65,860 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1 | 5.578897 |
40002:1919 | 65,863 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1 | 4.89343 |
40002:1919 | 65,866 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC(C)C2(c3c(C)cc(C)cc3C)COC2)nn1 | 5.951489 |
40002:1919 | 65,867 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2sccc2C)C(C)(C)C)nn1 | 5.708997 |
40002:1919 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(C(C)(C)N(CC)CC)nn1 | 5.435243 |
40002:1919 | 65,872 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2CC(C)C)nn1 | 5.221639 |
40002:1919 | 65,873 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2CCCOc3cc(OC)ccc32)nn1 | 5.59795 |
40002:1919 | 65,888 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1 | 5.012196 |
40002:1919 | 65,891 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1 | 5.650222 |
40002:1919 | 65,892 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1 | 4.84831 |
40002:1919 | 65,905 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1 | 5.430893 |
40002:1919 | 65,917 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(c3ccc(C(C)(C)C)cc3C)CCC2)nn1 | 5.847253 |
40002:1919 | 65,918 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCc2ccccc2OC)nn1 | 5.116728 |
40002:1919 | 65,919 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCC2CC2c2cc(C)cs2)nn1 | 5.691402 |
40002:1919 | 65,920 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(OC)cc3)CC2)nn1 | 5.939995 |
40002:1919 | 65,931 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(C)c2cc3c(cc2C)OC(C)(C)C3)nn1 | 5.834851 |
40002:1919 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(C(C)(C)N(CC)CC)nn2)(OC2CCC2)CC1 | 5.201716 |
40002:1919 | 65,938 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1 | 5.134035 |
40002:1919 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(CC)CC)nn2)C2CCCCC2)c1 | 5.009971 |
40002:1919 | 65,942 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NC(Cc2ccsc2)C2CCC(C)CC2)nn1 | 5.722312 |
40002:1919 | 65,947 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC(F)(F)c2ccccc2SC)nn1 | 5.404019 |
40002:1919 | 65,952 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1 | 5.120217 |
40002:1919 | 65,953 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@@H](CC(C)C)c2csc3ccccc23)nn1 | 5.390172 |
40002:1919 | 65,960 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(CCC(C)C)CCCOC2)nn1 | 4.927418 |
40002:1919 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(CC)CC)nn2)c1 | 5.11091 |
40002:1919 | 65,981 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1 | 5.343275 |
40002:1919 | 65,984 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCCc2ccc(OC(C)C)cc2)nn1 | 5.072026 |
40002:1919 | 65,986 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1 | 5.600135 |
40002:1919 | 66,002 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CCCOC2C(C)C)nn1 | 4.924031 |
40002:1919 | 66,004 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)Nc2ccc(CS(C)(=O)=O)c(OC)c2)nn1 | 6.361618 |
40002:1919 | 66,005 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](CC(C)C)c2ccc3c(c2)OCCO3)nn1 | 5.299577 |
40002:1919 | 66,010 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3c(C)ccc(C)c32)nn1 | 5.199353 |
40002:1919 | 66,011 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)N[C@H](C)c2cccc(OC)c2C)nn1 | 5.512676 |
40002:1919 | 66,021 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1 | 5.600154 |
40002:1919 | 66,029 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1 | 5.449626 |
40002:1919 | 66,039 | CCN(CC)C(C)(C)c1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1 | 4.932035 |
40002:1919 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(C(C)(C)N(CC)CC)nn2)CC1 | 5.592339 |
40002:1920 | 65,807 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC4c4ccco4)nn3)csc12 | 5.87372 |
40002:1920 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3csc4c(SC)ncnc34)nn2)C(C)C)cc1 | 5.599461 |
40002:1920 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2csc3c(SC)ncnc23)nn1)COC | 5.620932 |
40002:1920 | 65,828 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](c4sccc4C)C4CCOCC4)nn3)csc12 | 6.173876 |
40002:1920 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2csc3c(SC)ncnc23)nn1 | 5.362535 |
40002:1920 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3csc4c(SC)ncnc34)nn2)c1 | 5.654943 |
40002:1920 | 65,841 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](C)C4COc5ccccc5C4)nn3)csc12 | 6.132446 |
40002:1920 | 65,842 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC(F)c4csc5ccccc45)nn3)csc12 | 5.966291 |
40002:1920 | 65,843 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(c5ccc(C6CCCC6)cc5)CCCC4)nn3)csc12 | 6.073465 |
40002:1920 | 65,849 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4CCC(Cc5ccccc5)C4)nn3)csc12 | 6.112989 |
40002:1920 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4csc5c(SC)ncnc45)nn3)C2)cc1 | 5.998725 |
40002:1920 | 65,855 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCCc4csc5ccccc45)nn3)csc12 | 6.114679 |
40002:1920 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2csc3c(SC)ncnc23)nn1 | 5.167456 |
40002:1920 | 65,860 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC4(C)CCCC4(F)F)nn3)csc12 | 5.533734 |
40002:1920 | 65,863 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCCc4ccccc4)nn3)csc12 | 5.468256 |
40002:1920 | 65,866 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC(C)C4(c5c(C)cc(C)cc5C)COC4)nn3)csc12 | 6.34072 |
40002:1920 | 65,867 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4sccc4C)C(C)(C)C)nn3)csc12 | 6.180403 |
40002:1920 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2csc3c(SC)ncnc23)nn1 | 5.73901 |
40002:1920 | 65,872 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCc4ccccc4CC(C)C)nn3)csc12 | 5.802457 |
40002:1920 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2csc3c(SC)ncnc23)nn1 | 5.571495 |
40002:1920 | 65,888 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5ccc(S(C)(=O)=O)cc54)nn3)csc12 | 5.56685 |
40002:1920 | 65,891 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4csc(C5CCC5)c4)nn3)csc12 | 6.157002 |
40002:1920 | 65,892 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(OCC5CCOC5)CCCCC4)nn3)csc12 | 5.580236 |
40002:1920 | 65,905 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](c4cccc5c4OCCO5)C4CCCCC4)nn3)csc12 | 6.230624 |
40002:1920 | 65,917 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(c5ccc(C(C)(C)C)cc5C)CCC4)nn3)csc12 | 6.49042 |
40002:1920 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2csc3c(SC)ncnc23)nn1 | 5.149994 |
40002:1920 | 65,919 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCC4CC4c4cc(C)cs4)nn3)csc12 | 6.456924 |
40002:1920 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4csc5c(SC)ncnc45)nn3)CC2)cc1 | 5.471867 |
40002:1920 | 65,931 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC(C)c4cc5c(cc4C)OC(C)(C)C5)nn3)csc12 | 6.68429 |
40002:1920 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3csc4c(SC)ncnc34)nn2)(OC2CCC2)CC1 | 5.707516 |
40002:1920 | 65,938 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4COCCS(=O)(=O)C4)nn3)csc12 | 5.094426 |
40002:1920 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3csc4c(SC)ncnc34)nn2)C2CCCCC2)c1 | 5.685905 |
40002:1920 | 65,942 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NC(Cc4ccsc4)C4CCC(C)CC4)nn3)csc12 | 6.314484 |
40002:1920 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2csc3c(SC)ncnc23)nn1 | 5.257859 |
40002:1920 | 65,952 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NOC4CCOC4)nn3)csc12 | 5.386224 |
40002:1920 | 65,953 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H](CC(C)C)c4csc5ccccc45)nn3)csc12 | 6.110133 |
40002:1920 | 65,960 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CCC(C)C)CCCOC4)nn3)csc12 | 5.688275 |
40002:1920 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3csc4c(SC)ncnc34)nn2)c1 | 5.708491 |
40002:1920 | 65,981 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)Nc4ccc(C(F)C(C)(C)C)cc4)nn3)csc12 | 6.188999 |
40002:1920 | 65,984 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCCc4ccc(OC(C)C)cc4)nn3)csc12 | 5.659046 |
40002:1920 | 65,986 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@@H]4C[C@H]4CC(C)(C)C)nn3)csc12 | 6.460099 |
40002:1920 | 66,002 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CCCOC4C(C)C)nn3)csc12 | 5.48069 |
40002:1920 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3csc4c(SC)ncnc34)nn2)ccc1CS(C)(=O)=O | 5.746268 |
40002:1920 | 66,005 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H](CC(C)C)c4ccc5c(c4)OCCO5)nn3)csc12 | 6.421882 |
40002:1920 | 66,010 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)N[C@H]4COc5c(C)ccc(C)c54)nn3)csc12 | 5.952884 |
40002:1920 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3csc4c(SC)ncnc34)nn2)c1C | 5.516279 |
40002:1920 | 66,021 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4(CS(C)(=O)=O)CCCC4)nn3)csc12 | 5.335494 |
40002:1920 | 66,029 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NOCc4csc5ccccc45)nn3)csc12 | 5.965829 |
40002:1920 | 66,039 | CSc1ncnc2c(-c3cn(CC=Cc4ccsc4C(=O)NCC4CC5(CCCC5)C4)nn3)csc12 | 5.464361 |
40002:1920 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3csc4c(SC)ncnc34)nn2)CC1 | 5.962592 |
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