mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:389 | 65,807 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c(C)n1 | 5.524984 |
40002:389 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nc3C)nn2)C(C)C)cc1 | 5.292409 |
40002:389 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nc2C)nn1)COC | 5.679112 |
40002:389 | 65,828 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c(C)n1 | 6.078605 |
40002:389 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nc2C)nn1 | 5.36473 |
40002:389 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nc3C)nn2)c1 | 5.396769 |
40002:389 | 65,841 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c(C)n1 | 5.926569 |
40002:389 | 65,842 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c(C)n1 | 5.864221 |
40002:389 | 65,843 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c(C)n1 | 5.918443 |
40002:389 | 65,849 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c(C)n1 | 5.905206 |
40002:389 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(C)nc4C)nn3)C2)cc1 | 6.113219 |
40002:389 | 65,855 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c(C)n1 | 5.966127 |
40002:389 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nc2C)nn1 | 5.270329 |
40002:389 | 65,860 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c(C)n1 | 5.738487 |
40002:389 | 65,863 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c(C)n1 | 5.053009 |
40002:389 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(C)nc4C)nn3)COC2)c(C)c1 | 6.373333 |
40002:389 | 65,867 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c(C)n1 | 6.095447 |
40002:389 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nc2C)nn1 | 5.54635 |
40002:389 | 65,872 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c(C)n1 | 5.48302 |
40002:389 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nc2C)nn1 | 5.301498 |
40002:389 | 65,888 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c(C)n1 | 5.470133 |
40002:389 | 65,891 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c(C)n1 | 5.931855 |
40002:389 | 65,892 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c(C)n1 | 5.26494 |
40002:389 | 65,905 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c(C)n1 | 6.163161 |
40002:389 | 65,917 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c(C)n1 | 6.338841 |
40002:389 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nc2C)nn1 | 4.623935 |
40002:389 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nc3C)nn2)c1 | 5.876001 |
40002:389 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(C)nc4C)nn3)CC2)cc1 | 5.156426 |
40002:389 | 65,931 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c(C)n1 | 6.664022 |
40002:389 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nc3C)nn2)(OC2CCC2)CC1 | 5.875808 |
40002:389 | 65,938 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c(C)n1 | 5.163056 |
40002:389 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nc3C)nn2)C2CCCCC2)c1 | 5.690462 |
40002:389 | 65,942 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c(C)n1 | 6.242422 |
40002:389 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C)nc2C)nn1 | 5.297451 |
40002:389 | 65,952 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c(C)n1 | 5.323343 |
40002:389 | 65,953 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c(C)n1 | 6.086625 |
40002:389 | 65,960 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c(C)n1 | 5.536955 |
40002:389 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nc3C)nn2)c1 | 5.646903 |
40002:389 | 65,981 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c(C)n1 | 5.97304 |
40002:389 | 65,984 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c(C)n1 | 5.346719 |
40002:389 | 65,986 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c(C)n1 | 6.620423 |
40002:389 | 66,002 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c(C)n1 | 5.301596 |
40002:389 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nc3C)nn2)ccc1CS(C)(=O)=O | 5.933846 |
40002:389 | 66,005 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c(C)n1 | 6.34514 |
40002:389 | 66,010 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c(C)n1 | 6.050735 |
40002:389 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nc3C)nn2)c1C | 5.322145 |
40002:389 | 66,021 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c(C)n1 | 5.484667 |
40002:389 | 66,029 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c(C)n1 | 5.609698 |
40002:389 | 66,039 | Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c(C)n1 | 5.454894 |
40002:389 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C)nc3C)nn2)CC1 | 6.214922 |
40002:390 | 65,807 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cnc1C | 5.56327 |
40002:390 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)c(C)c3)nn2)C(C)C)cc1 | 5.546379 |
40002:390 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C)c(C)c2)nn1)COC | 5.839423 |
40002:390 | 65,828 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)cnc1C | 6.219388 |
40002:390 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)c(C)c2)nn1 | 5.494065 |
40002:390 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)c(C)c3)nn2)c1 | 5.664141 |
40002:390 | 65,841 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)cnc1C | 5.936375 |
40002:390 | 65,842 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cnc1C | 5.893261 |
40002:390 | 65,843 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cnc1C | 5.904105 |
40002:390 | 65,849 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cnc1C | 6.012032 |
40002:390 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnc(C)c(C)c4)nn3)C2)cc1 | 6.323568 |
40002:390 | 65,855 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cnc1C | 5.957276 |
40002:390 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)c(C)c2)nn1 | 5.365134 |
40002:390 | 65,860 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cnc1C | 5.697643 |
40002:390 | 65,863 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cnc1C | 5.067133 |
40002:390 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnc(C)c(C)c4)nn3)COC2)c(C)c1 | 6.516018 |
40002:390 | 65,867 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)cnc1C | 6.044461 |
40002:390 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)c(C)c2)nn1 | 5.780353 |
40002:390 | 65,872 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)cnc1C | 5.444164 |
40002:390 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)c(C)c2)nn1 | 5.647934 |
40002:390 | 65,888 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cnc1C | 5.402499 |
40002:390 | 65,891 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cnc1C | 6.076125 |
40002:390 | 65,892 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cnc1C | 5.278909 |
40002:390 | 65,905 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cnc1C | 6.23222 |
40002:390 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cnc(C)c(C)c3)nn2)CCC1 | 6.167068 |
40002:390 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C)c(C)c2)nn1 | 4.92929 |
40002:390 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnc(C)c(C)c3)nn2)c1 | 6.120096 |
40002:390 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnc(C)c(C)c4)nn3)CC2)cc1 | 5.491438 |
40002:390 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cnc(C)c(C)c3)nn1)CC(C)(C)O2 | 6.581888 |
40002:390 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnc(C)c(C)c3)nn2)(OC2CCC2)CC1 | 6.013429 |
40002:390 | 65,938 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cnc1C | 5.356034 |
40002:390 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)c(C)c3)nn2)C2CCCCC2)c1 | 5.906903 |
40002:390 | 65,942 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)cnc1C | 6.2791 |
40002:390 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C)c(C)c2)nn1 | 5.459881 |
40002:390 | 65,952 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cnc1C | 5.505085 |
40002:390 | 65,953 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)cnc1C | 6.055348 |
40002:390 | 65,960 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)cnc1C | 5.567271 |
40002:390 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)c(C)c3)nn2)c1 | 5.869432 |
40002:390 | 65,981 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cnc1C | 5.778674 |
40002:390 | 65,984 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)cnc1C | 5.309867 |
40002:390 | 65,986 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cnc1C | 6.66493 |
40002:390 | 66,002 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)cnc1C | 5.337113 |
40002:390 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)c(C)c3)nn2)ccc1CS(C)(=O)=O | 6.165997 |
40002:390 | 66,005 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)cnc1C | 6.298442 |
40002:390 | 66,010 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)cnc1C | 5.952544 |
40002:390 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)c(C)c3)nn2)c1C | 5.596965 |
40002:390 | 66,021 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cnc1C | 5.692101 |
40002:390 | 66,029 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cnc1C | 5.673665 |
40002:390 | 66,039 | Cc1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cnc1C | 5.597815 |
40002:390 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)c(C)c3)nn2)CC1 | 6.293192 |
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