mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:155 | 65,807 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c2ccccc12 | 5.611033 |
40002:155 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)C(C)C)cc1 | 5.691747 |
40002:155 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1)COC | 6.06009 |
40002:155 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1)C1CCOCC1 | 5.799972 |
40002:155 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1 | 5.593179 |
40002:155 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)c1 | 5.387181 |
40002:155 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1)C1COc2ccccc2C1 | 5.877975 |
40002:155 | 65,842 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c2ccccc12 | 5.630132 |
40002:155 | 65,843 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c2ccccc12 | 6.316806 |
40002:155 | 65,849 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c2ccccc12 | 5.762145 |
40002:155 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccc(C#N)c5ccccc45)nn3)C2)cc1 | 6.364938 |
40002:155 | 65,855 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c2ccccc12 | 5.722667 |
40002:155 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1 | 5.151763 |
40002:155 | 65,860 | CC1(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)CCCC1(F)F | 5.987822 |
40002:155 | 65,863 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c2ccccc12 | 5.002307 |
40002:155 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ccc(C#N)c5ccccc45)nn3)COC2)c(C)c1 | 6.596224 |
40002:155 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1)C(C)(C)C | 5.636487 |
40002:155 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1 | 5.738559 |
40002:155 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1 | 5.871544 |
40002:155 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1 | 5.534387 |
40002:155 | 65,888 | CS(=O)(=O)c1ccc2c(c1)[C@@H](NC(=O)c1sccc1C=CCn1cc(-c3ccc(C#N)c4ccccc34)nn1)CO2 | 5.80396 |
40002:155 | 65,891 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c2ccccc12 | 5.614463 |
40002:155 | 65,892 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c2ccccc12 | 5.717515 |
40002:155 | 65,905 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c2ccccc12 | 6.241058 |
40002:155 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)CCC1 | 6.220247 |
40002:155 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1 | 4.835359 |
40002:155 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)c1 | 6.095963 |
40002:155 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccc(C#N)c5ccccc45)nn3)CC2)cc1 | 5.263543 |
40002:155 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3ccc(C#N)c4ccccc34)nn1)CC(C)(C)O2 | 6.457177 |
40002:155 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)(OC2CCC2)CC1 | 6.54341 |
40002:155 | 65,938 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c2ccccc12 | 5.350453 |
40002:155 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)C2CCCCC2)c1 | 5.824664 |
40002:155 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)CC1 | 6.24788 |
40002:155 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1 | 5.418639 |
40002:155 | 65,952 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c2ccccc12 | 5.161086 |
40002:155 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1)c1csc2ccccc12 | 6.152542 |
40002:155 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)CCCOC1 | 6.413444 |
40002:155 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)c1 | 5.810627 |
40002:155 | 65,981 | CC(C)(C)C(F)c1ccc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)cc1 | 5.734531 |
40002:155 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)cc1 | 5.853775 |
40002:155 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1 | 6.933211 |
40002:155 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1 | 6.388588 |
40002:155 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)ccc1CS(C)(=O)=O | 5.982497 |
40002:155 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1)c1ccc2c(c1)OCCO2 | 6.496166 |
40002:155 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2ccc(C#N)c3ccccc23)nn1 | 5.980751 |
40002:155 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)c1C | 5.533449 |
40002:155 | 66,021 | CS(=O)(=O)CC1(CNC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)CCCC1 | 5.987333 |
40002:155 | 66,029 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c2ccccc12 | 5.38508 |
40002:155 | 66,039 | N#Cc1ccc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c2ccccc12 | 5.726208 |
40002:155 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccc(C#N)c4ccccc34)nn2)CC1 | 6.31027 |
40002:159 | 65,807 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c(C(F)(F)F)c1 | 4.971272 |
40002:159 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)cc3C(F)(F)F)nn2)C(C)C)cc1 | 5.419044 |
40002:159 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C)cc2C(F)(F)F)nn1)COC | 5.507762 |
40002:159 | 65,828 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)c(C(F)(F)F)c1 | 5.288463 |
40002:159 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ncc(C)cc2C(F)(F)F)nn1 | 5.370964 |
40002:159 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)cc3C(F)(F)F)nn2)c1 | 5.322702 |
40002:159 | 65,841 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c(C(F)(F)F)c1 | 4.945748 |
40002:159 | 65,842 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c(C(F)(F)F)c1 | 5.020055 |
40002:159 | 65,843 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c(C(F)(F)F)c1 | 5.067706 |
40002:159 | 65,849 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c(C(F)(F)F)c1 | 4.887597 |
40002:159 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ncc(C)cc4C(F)(F)F)nn3)C2)cc1 | 6.075946 |
40002:159 | 65,855 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c(C(F)(F)F)c1 | 5.030247 |
40002:159 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ncc(C)cc2C(F)(F)F)nn1 | 5.236939 |
40002:159 | 65,860 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c(C(F)(F)F)c1 | 5.433424 |
40002:159 | 65,863 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c(C(F)(F)F)c1 | 4.380016 |
40002:159 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4ncc(C)cc4C(F)(F)F)nn3)COC2)c(C)c1 | 6.529636 |
40002:159 | 65,867 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)c(C(F)(F)F)c1 | 5.4475 |
40002:159 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ncc(C)cc2C(F)(F)F)nn1 | 5.793273 |
40002:159 | 65,872 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c(C(F)(F)F)c1 | 4.835213 |
40002:159 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ncc(C)cc2C(F)(F)F)nn1 | 5.359421 |
40002:159 | 65,888 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c(C(F)(F)F)c1 | 5.13503 |
40002:159 | 65,891 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c(C(F)(F)F)c1 | 5.128647 |
40002:159 | 65,892 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c(C(F)(F)F)c1 | 4.868791 |
40002:159 | 65,905 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c(C(F)(F)F)c1 | 5.10185 |
40002:159 | 65,917 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)c(C(F)(F)F)c1 | 5.755387 |
40002:159 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C)cc2C(F)(F)F)nn1 | 5.074457 |
40002:159 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3ncc(C)cc3C(F)(F)F)nn2)c1 | 5.750579 |
40002:159 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ncc(C)cc4C(F)(F)F)nn3)CC2)cc1 | 5.072321 |
40002:159 | 65,931 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)c(C(F)(F)F)c1 | 6.002735 |
40002:159 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ncc(C)cc3C(F)(F)F)nn2)(OC2CCC2)CC1 | 6.041137 |
40002:159 | 65,938 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c(C(F)(F)F)c1 | 4.696755 |
40002:159 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)cc3C(F)(F)F)nn2)C2CCCCC2)c1 | 5.621901 |
40002:159 | 65,942 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c(C(F)(F)F)c1 | 5.500422 |
40002:159 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ncc(C)cc2C(F)(F)F)nn1 | 5.401233 |
40002:159 | 65,952 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c(C(F)(F)F)c1 | 4.69989 |
40002:159 | 65,953 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c(C(F)(F)F)c1 | 5.18165 |
40002:159 | 65,960 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c(C(F)(F)F)c1 | 5.008997 |
40002:159 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)cc3C(F)(F)F)nn2)c1 | 5.359081 |
40002:159 | 65,981 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c(C(F)(F)F)c1 | 5.26028 |
40002:159 | 65,984 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c(C(F)(F)F)c1 | 4.813286 |
40002:159 | 65,986 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c(C(F)(F)F)c1 | 5.743856 |
40002:159 | 66,002 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c(C(F)(F)F)c1 | 4.987474 |
40002:159 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)cc3C(F)(F)F)nn2)ccc1CS(C)(=O)=O | 5.654316 |
40002:159 | 66,005 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c(C(F)(F)F)c1 | 5.502962 |
40002:159 | 66,010 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c(C(F)(F)F)c1 | 5.382862 |
40002:159 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)cc3C(F)(F)F)nn2)c1C | 5.386666 |
40002:159 | 66,021 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c(C(F)(F)F)c1 | 5.154925 |
40002:159 | 66,029 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c(C(F)(F)F)c1 | 4.958165 |
40002:159 | 66,039 | Cc1cnc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c(C(F)(F)F)c1 | 4.882896 |
40002:159 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ncc(C)cc3C(F)(F)F)nn2)CC1 | 5.880444 |
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