mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:602 | 65,807 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cc(C(C)(C)C)c1 | 6.314581 |
40002:602 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)C(C)C)cc1 | 6.014813 |
40002:602 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1)COC | 5.825775 |
40002:602 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1)C1CCOCC1 | 6.244439 |
40002:602 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1 | 5.944634 |
40002:602 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)c1 | 6.336683 |
40002:602 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1)C1COc2ccccc2C1 | 6.223481 |
40002:602 | 65,842 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cc(C(C)(C)C)c1 | 6.253408 |
40002:602 | 65,843 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cc(C(C)(C)C)c1 | 6.092748 |
40002:602 | 65,849 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cc(C(C)(C)C)c1 | 6.483858 |
40002:602 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn3)C2)cc1 | 6.350188 |
40002:602 | 65,855 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cc(C(C)(C)C)c1 | 5.991829 |
40002:602 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1 | 5.34462 |
40002:602 | 65,860 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cc(C(C)(C)C)c1 | 6.202428 |
40002:602 | 65,863 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cc(C(C)(C)C)c1 | 5.742436 |
40002:602 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn3)COC2)c(C)c1 | 6.59342 |
40002:602 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1)C(C)(C)C | 6.049821 |
40002:602 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1 | 6.248941 |
40002:602 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1 | 6.027987 |
40002:602 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1 | 6.370324 |
40002:602 | 65,888 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cc(C(C)(C)C)c1 | 5.838872 |
40002:602 | 65,891 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cc(C(C)(C)C)c1 | 6.440908 |
40002:602 | 65,892 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cc(C(C)(C)C)c1 | 5.479729 |
40002:602 | 65,905 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cc(C(C)(C)C)c1 | 6.385877 |
40002:602 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)CCC1 | 5.734551 |
40002:602 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1 | 5.824335 |
40002:602 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)c1 | 6.404479 |
40002:602 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn3)CC2)cc1 | 5.981572 |
40002:602 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn1)CC(C)(C)O2 | 6.321415 |
40002:602 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)(OC2CCC2)CC1 | 6.100024 |
40002:602 | 65,938 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cc(C(C)(C)C)c1 | 6.106951 |
40002:602 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)C2CCCCC2)c1 | 6.044625 |
40002:602 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)CC1 | 6.500392 |
40002:602 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1 | 5.789632 |
40002:602 | 65,952 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cc(C(C)(C)C)c1 | 6.377984 |
40002:602 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1)c1csc2ccccc12 | 6.404661 |
40002:602 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)CCCOC1 | 6.035143 |
40002:602 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)c1 | 6.102027 |
40002:602 | 65,981 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cc(C(C)(C)C)c1 | 5.944772 |
40002:602 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)cc1 | 6.127538 |
40002:602 | 65,986 | CC(C)(C)C[C@@H]1C[C@H]1NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1 | 6.183488 |
40002:602 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1 | 6.331201 |
40002:602 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)ccc1CS(C)(=O)=O | 6.503778 |
40002:602 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1)c1ccc2c(c1)OCCO2 | 6.375048 |
40002:602 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)nn1 | 6.352768 |
40002:602 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)c1C | 5.821603 |
40002:602 | 66,021 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cc(C(C)(C)C)c1 | 6.36615 |
40002:602 | 66,029 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cc(C(C)(C)C)c1 | 6.434043 |
40002:602 | 66,039 | CC(C)(C)c1cc(-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cc(C(C)(C)C)c1 | 5.795181 |
40002:602 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nn2)CC1 | 6.316928 |
40002:666 | 65,807 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)cc1 | 5.516335 |
40002:666 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccccc3-c3ccc(C)cc3)nn2)C(C)C)cc1 | 5.261821 |
40002:666 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2-c2ccc(C)cc2)nn1)COC | 5.275674 |
40002:666 | 65,828 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](c3sccc3C)C3CCOCC3)nn2)cc1 | 6.174996 |
40002:666 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(-c2ccccc2-c2ccc(C)cc2)nn1 | 5.073735 |
40002:666 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3-c3ccc(C)cc3)nn2)c1 | 5.304019 |
40002:666 | 65,841 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)cc1 | 5.824241 |
40002:666 | 65,842 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)cc1 | 5.828904 |
40002:666 | 65,843 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)cc1 | 6.262505 |
40002:666 | 65,849 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)cc1 | 5.885253 |
40002:666 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(-c4ccccc4-c4ccc(C)cc4)nn3)C2)cc1 | 6.213489 |
40002:666 | 65,855 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)cc1 | 5.741209 |
40002:666 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(-c2ccccc2-c2ccc(C)cc2)nn1 | 4.747765 |
40002:666 | 65,860 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)cc1 | 5.673613 |
40002:666 | 65,863 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)cc1 | 4.948461 |
40002:666 | 65,866 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NC(C)C3(c4c(C)cc(C)cc4C)COC3)nn2)cc1 | 6.202555 |
40002:666 | 65,867 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3sccc3C)C(C)(C)C)nn2)cc1 | 5.811674 |
40002:666 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(-c2ccccc2-c2ccc(C)cc2)nn1 | 5.204559 |
40002:666 | 65,872 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCc3ccccc3CC(C)C)nn2)cc1 | 5.425839 |
40002:666 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(-c2ccccc2-c2ccc(C)cc2)nn1 | 5.386911 |
40002:666 | 65,888 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)cc1 | 5.383052 |
40002:666 | 65,891 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)cc1 | 5.823643 |
40002:666 | 65,892 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)cc1 | 5.789984 |
40002:666 | 65,905 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)cc1 | 6.363773 |
40002:666 | 65,917 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3(c4ccc(C(C)(C)C)cc4C)CCC3)nn2)cc1 | 6.132333 |
40002:666 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2-c2ccc(C)cc2)nn1 | 4.617712 |
40002:666 | 65,919 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCCC3CC3c3cc(C)cs3)nn2)cc1 | 6.197758 |
40002:666 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(-c4ccccc4-c4ccc(C)cc4)nn3)CC2)cc1 | 5.179699 |
40002:666 | 65,931 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC(C)c3cc4c(cc3C)OC(C)(C)C4)nn2)cc1 | 6.481209 |
40002:666 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(-c3ccccc3-c3ccc(C)cc3)nn2)(OC2CCC2)CC1 | 6.150006 |
40002:666 | 65,938 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)cc1 | 5.218514 |
40002:666 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(-c3ccccc3-c3ccc(C)cc3)nn2)C2CCCCC2)c1 | 5.70251 |
40002:666 | 65,942 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NC(Cc3ccsc3)C3CCC(C)CC3)nn2)cc1 | 6.259492 |
40002:666 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(-c2ccccc2-c2ccc(C)cc2)nn1 | 4.955181 |
40002:666 | 65,952 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)cc1 | 5.47405 |
40002:666 | 65,953 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@@H](CC(C)C)c3csc4ccccc34)nn2)cc1 | 6.12157 |
40002:666 | 65,960 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3(CCC(C)C)CCCOC3)nn2)cc1 | 5.844631 |
40002:666 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3-c3ccc(C)cc3)nn2)c1 | 5.482999 |
40002:666 | 65,981 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)cc1 | 5.722616 |
40002:666 | 65,984 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)cc1 | 5.390132 |
40002:666 | 65,986 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)cc1 | 6.541083 |
40002:666 | 66,002 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)cc1 | 5.566109 |
40002:666 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3-c3ccc(C)cc3)nn2)ccc1CS(C)(=O)=O | 5.578221 |
40002:666 | 66,005 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@H](CC(C)C)c3ccc4c(c3)OCCO4)nn2)cc1 | 6.442123 |
40002:666 | 66,010 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4c(C)ccc(C)c43)nn2)cc1 | 5.904048 |
40002:666 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(-c3ccccc3-c3ccc(C)cc3)nn2)c1C | 5.150067 |
40002:666 | 66,021 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)cc1 | 5.819732 |
40002:666 | 66,029 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)cc1 | 5.49273 |
40002:666 | 66,039 | Cc1ccc(-c2ccccc2-c2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)cc1 | 5.908225 |
40002:666 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(-c3ccccc3-c3ccc(C)cc3)nn2)CC1 | 6.16668 |
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