mol1 stringlengths 7 11 | mol2 int64 65.8k 66k | product_smiles stringlengths 31 117 | score float64 2.97 7.72 |
|---|---|---|---|
40002:853 | 65,807 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3CC3c3ccco3)nn2)CC1 | 5.606126 |
40002:853 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)C(C)C)cc1 | 6.025302 |
40002:853 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1)COC | 5.670285 |
40002:853 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1)C1CCOCC1 | 5.523202 |
40002:853 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1 | 5.501344 |
40002:853 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)c1 | 5.785834 |
40002:853 | 65,841 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)N[C@H](C)C3COc4ccccc4C3)nn2)CC1 | 5.820994 |
40002:853 | 65,842 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC(F)c3csc4ccccc34)nn2)CC1 | 5.774542 |
40002:853 | 65,843 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NC3(c4ccc(C5CCCC5)cc4)CCCC3)nn2)CC1 | 5.995229 |
40002:853 | 65,849 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NC3CCC(Cc4ccccc4)C3)nn2)CC1 | 5.920986 |
40002:853 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CCN4CCC(C)CC4)nn3)C2)cc1 | 6.262957 |
40002:853 | 65,855 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCCCCc3csc4ccccc34)nn2)CC1 | 5.881893 |
40002:853 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1 | 5.264773 |
40002:853 | 65,860 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NC3(C)CCCC3(F)F)nn2)CC1 | 5.121627 |
40002:853 | 65,863 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCCCc3ccccc3)nn2)CC1 | 5.474125 |
40002:853 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CCN4CCC(C)CC4)nn3)COC2)c(C)c1 | 6.414582 |
40002:853 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1)C(C)(C)C | 5.773402 |
40002:853 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1 | 6.028668 |
40002:853 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1 | 5.891324 |
40002:853 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1 | 5.518013 |
40002:853 | 65,888 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)N[C@H]3COc4ccc(S(C)(=O)=O)cc43)nn2)CC1 | 4.912369 |
40002:853 | 65,891 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)Nc3csc(C4CCC4)c3)nn2)CC1 | 5.987117 |
40002:853 | 65,892 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3(OCC4CCOC4)CCCCC3)nn2)CC1 | 5.056992 |
40002:853 | 65,905 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)N[C@H](c3cccc4c3OCCO4)C3CCCCC3)nn2)CC1 | 6.13688 |
40002:853 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)CCC1 | 5.826803 |
40002:853 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1 | 5.276154 |
40002:853 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)c1 | 6.103455 |
40002:853 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CCN4CCC(C)CC4)nn3)CC2)cc1 | 5.50198 |
40002:853 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CCN3CCC(C)CC3)nn1)CC(C)(C)O2 | 6.392688 |
40002:853 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)(OC2CCC2)CC1 | 5.718909 |
40002:853 | 65,938 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3COCCS(=O)(=O)C3)nn2)CC1 | 4.713723 |
40002:853 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)C2CCCCC2)c1 | 5.558435 |
40002:853 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)CC1 | 6.247204 |
40002:853 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1 | 5.447321 |
40002:853 | 65,952 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NOC3CCOC3)nn2)CC1 | 4.924958 |
40002:853 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1)c1csc2ccccc12 | 6.068052 |
40002:853 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)CCCOC1 | 5.627636 |
40002:853 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)c1 | 5.846172 |
40002:853 | 65,981 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)Nc3ccc(C(F)C(C)(C)C)cc3)nn2)CC1 | 5.790896 |
40002:853 | 65,984 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCCc3ccc(OC(C)C)cc3)nn2)CC1 | 5.553145 |
40002:853 | 65,986 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)N[C@@H]3C[C@H]3CC(C)(C)C)nn2)CC1 | 5.750512 |
40002:853 | 66,002 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3CCCOC3C(C)C)nn2)CC1 | 5.205529 |
40002:853 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)ccc1CS(C)(=O)=O | 5.928383 |
40002:853 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1)c1ccc2c(c1)OCCO2 | 5.974726 |
40002:853 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CCN2CCC(C)CC2)nn1 | 5.755874 |
40002:853 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)c1C | 5.811315 |
40002:853 | 66,021 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3(CS(C)(=O)=O)CCCC3)nn2)CC1 | 5.052252 |
40002:853 | 66,029 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NOCc3csc4ccccc34)nn2)CC1 | 5.693391 |
40002:853 | 66,039 | CC1CCN(CCc2cn(CC=Cc3ccsc3C(=O)NCC3CC4(CCCC4)C3)nn2)CC1 | 5.250362 |
40002:853 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CCN3CCC(C)CC3)nn2)CC1 | 6.024552 |
40002:861 | 65,807 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC2CC2c2ccco2)nn1)c1ccccc1 | 5.12359 |
40002:861 | 65,818 | CCc1ccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)C(C)C)cc1 | 5.40814 |
40002:861 | 65,822 | CCC(C)(CNC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1)COC | 5.349156 |
40002:861 | 65,828 | Cc1ccsc1[C@H](NC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1)C1CCOCC1 | 5.57041 |
40002:861 | 65,834 | CCCC(CCC)NC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1 | 5.128107 |
40002:861 | 65,835 | COc1ccc(Sc2ccccc2)c(NC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)c1 | 5.600965 |
40002:861 | 65,841 | C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1)C1COc2ccccc2C1 | 5.697627 |
40002:861 | 65,842 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC(F)c2csc3ccccc23)nn1)c1ccccc1 | 5.363735 |
40002:861 | 65,843 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NC2(c3ccc(C4CCCC4)cc3)CCCC2)nn1)c1ccccc1 | 5.785963 |
40002:861 | 65,849 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NC2CCC(Cc3ccccc3)C2)nn1)c1ccccc1 | 5.371539 |
40002:861 | 65,852 | CCC(C)c1ccc(C2CC(CNC(=O)c3sccc3C=CCn3cc(CCN(C)c4ccccc4)nn3)C2)cc1 | 6.021246 |
40002:861 | 65,855 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCCCCc2csc3ccccc23)nn1)c1ccccc1 | 5.321855 |
40002:861 | 65,858 | COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1 | 4.827856 |
40002:861 | 65,860 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NC2(C)CCCC2(F)F)nn1)c1ccccc1 | 5.393893 |
40002:861 | 65,863 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCCCc2ccccc2)nn1)c1ccccc1 | 4.76084 |
40002:861 | 65,866 | Cc1cc(C)c(C2(C(C)NC(=O)c3sccc3C=CCn3cc(CCN(C)c4ccccc4)nn3)COC2)c(C)c1 | 6.440347 |
40002:861 | 65,867 | Cc1ccsc1[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1)C(C)(C)C | 5.368838 |
40002:861 | 65,869 | CCc1cc(C)cc(C)c1NC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1 | 5.672338 |
40002:861 | 65,872 | CC(C)Cc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1 | 5.478483 |
40002:861 | 65,873 | COc1ccc2c(c1)OCCCC2NC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1 | 5.599973 |
40002:861 | 65,888 | CN(CCc1cn(CC=Cc2ccsc2C(=O)N[C@H]2COc3ccc(S(C)(=O)=O)cc32)nn1)c1ccccc1 | 5.146315 |
40002:861 | 65,891 | CN(CCc1cn(CC=Cc2ccsc2C(=O)Nc2csc(C3CCC3)c2)nn1)c1ccccc1 | 5.723586 |
40002:861 | 65,892 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC2(OCC3CCOC3)CCCCC2)nn1)c1ccccc1 | 4.968387 |
40002:861 | 65,905 | CN(CCc1cn(CC=Cc2ccsc2C(=O)N[C@H](c2cccc3c2OCCO3)C2CCCCC2)nn1)c1ccccc1 | 5.911288 |
40002:861 | 65,917 | Cc1cc(C(C)(C)C)ccc1C1(CNC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)CCC1 | 5.928416 |
40002:861 | 65,918 | COc1ccccc1CNC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1 | 4.999713 |
40002:861 | 65,919 | Cc1csc(C2CC2CCNC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)c1 | 5.890388 |
40002:861 | 65,920 | COc1ccc(C2(NC(=O)c3sccc3C=CCn3cc(CCN(C)c4ccccc4)nn3)CC2)cc1 | 5.461593 |
40002:861 | 65,931 | Cc1cc2c(cc1C(C)CNC(=O)c1sccc1C=CCn1cc(CCN(C)c3ccccc3)nn1)CC(C)(C)O2 | 6.223731 |
40002:861 | 65,935 | CCC1CCC(CNC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)(OC2CCC2)CC1 | 5.748788 |
40002:861 | 65,938 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC2COCCS(=O)(=O)C2)nn1)c1ccccc1 | 4.959278 |
40002:861 | 65,941 | CCOc1cccc([C@@H](NC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)C2CCCCC2)c1 | 5.534048 |
40002:861 | 65,942 | CC1CCC(C(Cc2ccsc2)NC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)CC1 | 5.976669 |
40002:861 | 65,947 | CSc1ccccc1C(F)(F)CNC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1 | 5.236377 |
40002:861 | 65,952 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NOC2CCOC2)nn1)c1ccccc1 | 5.144527 |
40002:861 | 65,953 | CC(C)C[C@H](NC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1)c1csc2ccccc12 | 5.692785 |
40002:861 | 65,960 | CC(C)CCC1(CNC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)CCCOC1 | 5.423578 |
40002:861 | 65,971 | CCCC(C)Oc1cccc(NC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)c1 | 5.588593 |
40002:861 | 65,981 | CN(CCc1cn(CC=Cc2ccsc2C(=O)Nc2ccc(C(F)C(C)(C)C)cc2)nn1)c1ccccc1 | 5.580611 |
40002:861 | 65,984 | CC(C)Oc1ccc(CCNC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)cc1 | 5.659171 |
40002:861 | 65,986 | CN(CCc1cn(CC=Cc2ccsc2C(=O)N[C@@H]2C[C@H]2CC(C)(C)C)nn1)c1ccccc1 | 5.893202 |
40002:861 | 66,002 | CC(C)C1OCCCC1CNC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1 | 5.650651 |
40002:861 | 66,004 | COc1cc(NC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)ccc1CS(C)(=O)=O | 5.807636 |
40002:861 | 66,005 | CC(C)C[C@@H](NC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1)c1ccc2c(c1)OCCO2 | 5.746908 |
40002:861 | 66,010 | Cc1ccc(C)c2c1OC[C@@H]2NC(=O)c1sccc1C=CCn1cc(CCN(C)c2ccccc2)nn1 | 5.58511 |
40002:861 | 66,011 | COc1cccc([C@@H](C)NC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)c1C | 5.458315 |
40002:861 | 66,021 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC2(CS(C)(=O)=O)CCCC2)nn1)c1ccccc1 | 5.479053 |
40002:861 | 66,029 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NOCc2csc3ccccc23)nn1)c1ccccc1 | 5.267367 |
40002:861 | 66,039 | CN(CCc1cn(CC=Cc2ccsc2C(=O)NCC2CC3(CCCC3)C2)nn1)c1ccccc1 | 5.009443 |
40002:861 | 66,041 | CCCCCC1CCC(NC(=O)c2sccc2C=CCn2cc(CCN(C)c3ccccc3)nn2)CC1 | 5.917235 |
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