mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:412 | 65,807 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cn1 | 5.912002 |
40002:412 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)cc3C)nn2)C(C)C)cc1 | 5.37687 |
40002:412 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C)cc2C)nn1)COC | 5.691226 |
40002:412 | 65,828 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)cn1 | 6.340202 |
40002:412 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)cc2C)nn1 | 5.369994 |
40002:412 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)cc3C)nn2)c1 | 5.482899 |
40002:412 | 65,841 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)cn1 | 6.110576 |
40002:412 | 65,842 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cn1 | 6.26404 |
40002:412 | 65,843 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cn1 | 6.181797 |
40002:412 | 65,849 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cn1 | 6.143241 |
40002:412 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cnc(C)cc4C)nn3)C2)cc1 | 6.187206 |
40002:412 | 65,855 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cn1 | 6.27384 |
40002:412 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)cc2C)nn1 | 5.335245 |
40002:412 | 65,860 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cn1 | 5.779551 |
40002:412 | 65,863 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cn1 | 5.210957 |
40002:412 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cnc(C)cc4C)nn3)COC2)c(C)c1 | 6.378875 |
40002:412 | 65,867 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)cn1 | 6.087818 |
40002:412 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)cc2C)nn1 | 5.517814 |
40002:412 | 65,872 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)cn1 | 5.660761 |
40002:412 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cnc(C)cc2C)nn1 | 5.385101 |
40002:412 | 65,888 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cn1 | 5.682869 |
40002:412 | 65,891 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cn1 | 6.036595 |
40002:412 | 65,892 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cn1 | 5.707865 |
40002:412 | 65,905 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cn1 | 6.529188 |
40002:412 | 65,917 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)cn1 | 6.464019 |
40002:412 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C)cc2C)nn1 | 4.698414 |
40002:412 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cnc(C)cc3C)nn2)c1 | 5.926215 |
40002:412 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cnc(C)cc4C)nn3)CC2)cc1 | 5.241087 |
40002:412 | 65,931 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)cn1 | 6.865911 |
40002:412 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cnc(C)cc3C)nn2)(OC2CCC2)CC1 | 5.915956 |
40002:412 | 65,938 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cn1 | 5.211907 |
40002:412 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)cc3C)nn2)C2CCCCC2)c1 | 5.771257 |
40002:412 | 65,942 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)cn1 | 6.486321 |
40002:412 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cnc(C)cc2C)nn1 | 5.355396 |
40002:412 | 65,952 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cn1 | 5.449859 |
40002:412 | 65,953 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)cn1 | 6.375287 |
40002:412 | 65,960 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)cn1 | 5.990975 |
40002:412 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)cc3C)nn2)c1 | 5.691006 |
40002:412 | 65,981 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cn1 | 6.201912 |
40002:412 | 65,984 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)cn1 | 5.745125 |
40002:412 | 65,986 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cn1 | 6.772757 |
40002:412 | 66,002 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)cn1 | 5.623472 |
40002:412 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)cc3C)nn2)ccc1CS(C)(=O)=O | 6.033621 |
40002:412 | 66,005 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)cn1 | 6.764006 |
40002:412 | 66,010 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)cn1 | 6.179893 |
40002:412 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)cc3C)nn2)c1C | 5.404694 |
40002:412 | 66,021 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cn1 | 5.633663 |
40002:412 | 66,029 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cn1 | 5.799962 |
40002:412 | 66,039 | Cc1cc(C)c(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cn1 | 5.582825 |
40002:412 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cnc(C)cc3C)nn2)CC1 | 6.187807 |
40002:413 | 65,807 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)c1C | 5.816418 |
40002:413 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cncc(C)c3C)nn2)C(C)C)cc1 | 5.560895 |
40002:413 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cncc(C)c2C)nn1)COC | 5.903673 |
40002:413 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc(C)c2C)nn1)C1CCOCC1 | 5.848174 |
40002:413 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cncc(C)c2C)nn1 | 5.520278 |
40002:413 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cncc(C)c3C)nn2)c1 | 5.488152 |
40002:413 | 65,841 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)c1C | 6.05797 |
40002:413 | 65,842 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)c1C | 5.956122 |
40002:413 | 65,843 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)c1C | 6.03488 |
40002:413 | 65,849 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)c1C | 6.167829 |
40002:413 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cncc(C)c4C)nn3)C2)cc1 | 6.369142 |
40002:413 | 65,855 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)c1C | 6.021079 |
40002:413 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cncc(C)c2C)nn1 | 5.318894 |
40002:413 | 65,860 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)c1C | 5.729409 |
40002:413 | 65,863 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)c1C | 5.123734 |
40002:413 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cncc(C)c4C)nn3)COC2)c(C)c1 | 6.479039 |
40002:413 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cncc(C)c2C)nn1)C(C)(C)C | 5.666801 |
40002:413 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cncc(C)c2C)nn1 | 5.682538 |
40002:413 | 65,872 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)c1C | 5.605181 |
40002:413 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cncc(C)c2C)nn1 | 5.514679 |
40002:413 | 65,888 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)c1C | 5.518137 |
40002:413 | 65,891 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)c1C | 6.052918 |
40002:413 | 65,892 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)c1C | 5.403729 |
40002:413 | 65,905 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)c1C | 6.30372 |
40002:413 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cncc(C)c3C)nn2)CCC1 | 6.15621 |
40002:413 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cncc(C)c2C)nn1 | 4.672415 |
40002:413 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cncc(C)c3C)nn2)c1 | 6.08166 |
40002:413 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cncc(C)c4C)nn3)CC2)cc1 | 5.185093 |
40002:413 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cncc(C)c3C)nn1)CC(C)(C)O2 | 6.546732 |
40002:413 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cncc(C)c3C)nn2)(OC2CCC2)CC1 | 6.111925 |
40002:413 | 65,938 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)c1C | 5.276388 |
40002:413 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cncc(C)c3C)nn2)C2CCCCC2)c1 | 5.884277 |
40002:413 | 65,942 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)c1C | 6.445151 |
40002:413 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cncc(C)c2C)nn1 | 5.461336 |
40002:413 | 65,952 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)c1C | 5.469329 |
40002:413 | 65,953 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)c1C | 6.189344 |
40002:413 | 65,960 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)c1C | 5.758226 |
40002:413 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cncc(C)c3C)nn2)c1 | 5.920403 |
40002:413 | 65,981 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)c1C | 6.021152 |
40002:413 | 65,984 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)c1C | 5.468338 |
40002:413 | 65,986 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)c1C | 6.690846 |
40002:413 | 66,002 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)c1C | 5.581098 |
40002:413 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cncc(C)c3C)nn2)ccc1CS(C)(=O)=O | 5.937723 |
40002:413 | 66,005 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)c1C | 6.515667 |
40002:413 | 66,010 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)c1C | 6.119064 |
40002:413 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cncc(C)c3C)nn2)c1C | 5.56457 |
40002:413 | 66,021 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)c1C | 5.607663 |
40002:413 | 66,029 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)c1C | 5.669967 |
40002:413 | 66,039 | Cc1cncc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)c1C | 5.667938 |
40002:413 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cncc(C)c3C)nn2)CC1 | 6.307642 |
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