mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:1890 | 65,807 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)n1 | 5.43292 |
40002:1890 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnc(SC)n3)nn2)C(C)C)cc1 | 5.500542 |
40002:1890 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccnc(SC)n2)nn1)COC | 5.679143 |
40002:1890 | 65,828 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)n1 | 6.004665 |
40002:1890 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccnc(SC)n2)nn1 | 5.430466 |
40002:1890 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccnc(SC)n3)nn2)c1 | 5.290707 |
40002:1890 | 65,841 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)n1 | 5.879259 |
40002:1890 | 65,842 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)n1 | 5.716407 |
40002:1890 | 65,843 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)n1 | 5.988877 |
40002:1890 | 65,849 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)n1 | 5.749318 |
40002:1890 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccnc(SC)n4)nn3)C2)cc1 | 6.056336 |
40002:1890 | 65,855 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)n1 | 5.958879 |
40002:1890 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccnc(SC)n2)nn1 | 5.315143 |
40002:1890 | 65,860 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)n1 | 5.407939 |
40002:1890 | 65,863 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)n1 | 5.02558 |
40002:1890 | 65,866 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)n1 | 6.322387 |
40002:1890 | 65,867 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)n1 | 6.191865 |
40002:1890 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccnc(SC)n2)nn1 | 5.670154 |
40002:1890 | 65,872 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)n1 | 5.60732 |
40002:1890 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccnc(SC)n2)nn1 | 5.340469 |
40002:1890 | 65,888 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)n1 | 5.349224 |
40002:1890 | 65,891 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)n1 | 5.921832 |
40002:1890 | 65,892 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)n1 | 5.235956 |
40002:1890 | 65,905 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)n1 | 6.088059 |
40002:1890 | 65,917 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)n1 | 6.489477 |
40002:1890 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccnc(SC)n2)nn1 | 4.860335 |
40002:1890 | 65,919 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)n1 | 6.317907 |
40002:1890 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccnc(SC)n4)nn3)CC2)cc1 | 5.175781 |
40002:1890 | 65,931 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)n1 | 6.646624 |
40002:1890 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccnc(SC)n3)nn2)(OC2CCC2)CC1 | 5.58949 |
40002:1890 | 65,938 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)n1 | 4.749053 |
40002:1890 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccnc(SC)n3)nn2)C2CCCCC2)c1 | 5.563617 |
40002:1890 | 65,942 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)n1 | 6.17837 |
40002:1890 | 65,947 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)(F)c3ccccc3SC)nn2)n1 | 5.537312 |
40002:1890 | 65,952 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)n1 | 4.885692 |
40002:1890 | 65,953 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)n1 | 6.002006 |
40002:1890 | 65,960 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)n1 | 5.376922 |
40002:1890 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccnc(SC)n3)nn2)c1 | 5.618508 |
40002:1890 | 65,981 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)n1 | 6.054068 |
40002:1890 | 65,984 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)n1 | 5.401696 |
40002:1890 | 65,986 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)n1 | 6.280546 |
40002:1890 | 66,002 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)n1 | 5.16494 |
40002:1890 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccnc(SC)n3)nn2)ccc1CS(C)(=O)=O | 5.786955 |
40002:1890 | 66,005 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)n1 | 6.191981 |
40002:1890 | 66,010 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)n1 | 5.70439 |
40002:1890 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccnc(SC)n3)nn2)c1C | 5.344673 |
40002:1890 | 66,021 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)n1 | 5.031296 |
40002:1890 | 66,029 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)n1 | 5.59424 |
40002:1890 | 66,039 | CSc1nccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)n1 | 5.10388 |
40002:1890 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccnc(SC)n3)nn2)CC1 | 5.982843 |
40002:1900 | 65,807 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cc1 | 5.290491 |
40002:1900 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(CC)CC)cc3)nn2)C(C)C)cc1 | 5.48127 |
40002:1900 | 65,822 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)(CC)COC)nn2)cc1 | 5.448476 |
40002:1900 | 65,828 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)cc1 | 5.91287 |
40002:1900 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(CC)CC)cc2)nn1 | 5.444724 |
40002:1900 | 65,835 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3cc(OC)ccc3Sc3ccccc3)nn2)cc1 | 5.855852 |
40002:1900 | 65,841 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)cc1 | 5.365758 |
40002:1900 | 65,842 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cc1 | 5.542728 |
40002:1900 | 65,843 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cc1 | 5.853643 |
40002:1900 | 65,849 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cc1 | 5.709199 |
40002:1900 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(CN(CC)CC)cc4)nn3)C2)cc1 | 6.228017 |
40002:1900 | 65,855 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cc1 | 5.545049 |
40002:1900 | 65,858 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3cc(S(F)(F)(F)(F)F)ccc3OC)nn2)cc1 | 4.971189 |
40002:1900 | 65,860 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cc1 | 5.620175 |
40002:1900 | 65,863 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cc1 | 4.967762 |
40002:1900 | 65,866 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)cc1 | 6.061538 |
40002:1900 | 65,867 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)cc1 | 5.706949 |
40002:1900 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(CN(CC)CC)cc2)nn1 | 5.809389 |
40002:1900 | 65,872 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)cc1 | 5.220625 |
40002:1900 | 65,873 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCCOc4cc(OC)ccc43)nn2)cc1 | 5.859095 |
40002:1900 | 65,888 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cc1 | 5.238702 |
40002:1900 | 65,891 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cc1 | 5.947869 |
40002:1900 | 65,892 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cc1 | 5.313763 |
40002:1900 | 65,905 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cc1 | 5.885195 |
40002:1900 | 65,917 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)cc1 | 5.906091 |
40002:1900 | 65,918 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3OC)nn2)cc1 | 5.032842 |
40002:1900 | 65,919 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)cc1 | 5.983477 |
40002:1900 | 65,920 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(OC)cc4)CC3)nn2)cc1 | 5.716394 |
40002:1900 | 65,931 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)cc1 | 6.060075 |
40002:1900 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(CC)CC)cc3)nn2)(OC2CCC2)CC1 | 6.136484 |
40002:1900 | 65,938 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cc1 | 5.349337 |
40002:1900 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(CC)CC)cc3)nn2)C2CCCCC2)c1 | 5.730197 |
40002:1900 | 65,942 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)cc1 | 6.038302 |
40002:1900 | 65,947 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)(F)c3ccccc3SC)nn2)cc1 | 5.345653 |
40002:1900 | 65,952 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cc1 | 5.530006 |
40002:1900 | 65,953 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)cc1 | 5.607083 |
40002:1900 | 65,960 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)cc1 | 5.264302 |
40002:1900 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(CC)CC)cc3)nn2)c1 | 5.644229 |
40002:1900 | 65,981 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cc1 | 5.278429 |
40002:1900 | 65,984 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)cc1 | 5.134507 |
40002:1900 | 65,986 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cc1 | 6.070476 |
40002:1900 | 66,002 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)cc1 | 5.196041 |
40002:1900 | 66,004 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(CS(C)(=O)=O)c(OC)c3)nn2)cc1 | 6.310363 |
40002:1900 | 66,005 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)cc1 | 5.695776 |
40002:1900 | 66,010 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)cc1 | 5.604771 |
40002:1900 | 66,011 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)c3cccc(OC)c3C)nn2)cc1 | 5.628583 |
40002:1900 | 66,021 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cc1 | 5.878037 |
40002:1900 | 66,029 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cc1 | 5.698391 |
40002:1900 | 66,039 | CCN(CC)Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cc1 | 5.511151 |
40002:1900 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(CN(CC)CC)cc3)nn2)CC1 | 6.296903 |
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