smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c([O-])cc2o1 ZINC000000001368 574410920 /nfs/dbraw/zinc/41/09/20/574410920.db2.gz XHCADAYNFIFUHF-DJIJKHNZSA-N -1 3 340.284 -1.323 50 0 aggregator,endogenous,in-man EAAAHM O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c([O-])cc2o1 ZINC000000019968 374236561 /nfs/dbraw/zinc/23/65/61/374236561.db2.gz XHCADAYNFIFUHF-YADOHIMWSA-N -1 3 340.284 -1.323 50 0 biogenic,in-man EAAAHM O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c([O-])cc2o1 ZINC000000155651 574410963 /nfs/dbraw/zinc/41/09/63/574410963.db2.gz XHCADAYNFIFUHF-XKNKYKOPSA-N -1 3 340.284 -1.323 50 0 aggregator,endogenous,in-man EAAAHM CCOC(=O)N1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)CC1 ZINC000000223824 374352536 /nfs/dbraw/zinc/35/25/36/374352536.db2.gz BMWHJUGNDUNWFP-UHFFFAOYSA-N -1 3 346.365 -1.166 50 0 EAAAHM O=c1ccc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1 ZINC000000519548 374237313 /nfs/dbraw/zinc/23/73/13/374237313.db2.gz XHCADAYNFIFUHF-LFHLZQBKSA-N -1 3 340.284 -1.323 50 0 biogenic,in-vitro EAAAHM O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c([O-])cc2o1 ZINC000001069091 304818072 /nfs/dbraw/zinc/81/80/72/304818072.db2.gz XHCADAYNFIFUHF-JSFFLRCESA-N -1 3 340.284 -1.323 50 0 endogenous,in-man EAAAHM NC(=S)NN=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1 ZINC000001427871 295200134 /nfs/dbraw/zinc/20/01/34/295200134.db2.gz MJOBNDFUSRVHSP-UHFFFAOYSA-N -1 3 340.413 -1.295 50 0 EAAAHM COc1c(O)cc2c(c1[O-])[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1OC2=O ZINC000001638183 286187169 /nfs/dbraw/zinc/18/71/69/286187169.db2.gz YWJXCIXBAKGUKZ-CVFORSQPSA-N -1 3 328.273 -1.201 50 0 in-vitro EAAAHM C[C@H](O)[C@H](O)[C@@H]1CNc2nc(N)[n-]c(=O)c2N1C(=O)c1cccnc1 ZINC000002077967 374237105 /nfs/dbraw/zinc/23/71/05/374237105.db2.gz YVUVMULMQUVMLL-ARENWVFISA-N -1 3 346.347 -1.070 50 0 EAAAHM CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)[O-] ZINC000002558721 280274916 /nfs/dbraw/zinc/27/49/16/280274916.db2.gz PPINMSZPTPRQQB-UMNHJUIQSA-N -1 3 342.396 -1.334 50 0 EAAAHM CN(C[C@@H](O)CNS(=O)(=O)[O-])C[C@H](O)CN1CCOCC1 ZINC000003154137 668605856 /nfs/dbraw/zinc/60/58/56/668605856.db2.gz GIMCOFJSJAEUJQ-QWRGUYRKSA-N -1 3 327.403 -2.635 50 0 EAAAHM O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2o1 ZINC000003860441 210080821 /nfs/dbraw/zinc/08/08/21/210080821.db2.gz XHCADAYNFIFUHF-TVKJYDDYSA-N -1 3 340.284 -1.323 50 0 biogenic,world EAAAHM COc1c(O)cc2c(c1[O-])[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC2=O ZINC000003871709 286187151 /nfs/dbraw/zinc/18/71/51/286187151.db2.gz YWJXCIXBAKGUKZ-CIDZOKSYSA-N -1 3 328.273 -1.201 50 0 in-vitro EAAAHM COc1c(O)cc2c(c1[O-])[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC2=O ZINC000003871710 210082365 /nfs/dbraw/zinc/08/23/65/210082365.db2.gz YWJXCIXBAKGUKZ-WKPZMQOZSA-N -1 3 328.273 -1.201 50 0 biogenic,in-vitro EAAAHM COc1c(O)cc2c(c1[O-])[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1OC2=O ZINC000003871711 210081518 /nfs/dbraw/zinc/08/15/18/210081518.db2.gz YWJXCIXBAKGUKZ-IRYWKEIJSA-N -1 3 328.273 -1.201 50 0 biogenic,in-vitro EAAAHM O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c([O-])cc2o1 ZINC000003894276 210084785 /nfs/dbraw/zinc/08/47/85/210084785.db2.gz XHCADAYNFIFUHF-NBRWMIFNSA-N -1 3 340.284 -1.323 50 0 biogenic,in-man EAAAHM O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c([O-])cc2o1 ZINC000003894277 210085461 /nfs/dbraw/zinc/08/54/61/210085461.db2.gz XHCADAYNFIFUHF-URWOTSEESA-N -1 3 340.284 -1.323 50 0 aggregator,biogenic,in-man EAAAHM O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c([O-])cc2o1 ZINC000003894278 210085568 /nfs/dbraw/zinc/08/55/68/210085568.db2.gz XHCADAYNFIFUHF-INMIOYRUSA-N -1 3 340.284 -1.323 50 0 biogenic,in-man EAAAHM COc1c(O)cc2c(c1[O-])[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000004046820 286187173 /nfs/dbraw/zinc/18/71/73/286187173.db2.gz YWJXCIXBAKGUKZ-HJJNZUOJSA-N -1 3 328.273 -1.201 50 0 biogenic,in-man EAAAHM C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[n-]c(=O)c2N1C(=O)c1cccnc1 ZINC000004114228 374240834 /nfs/dbraw/zinc/24/08/34/374240834.db2.gz YVUVMULMQUVMLL-NMLBEHRDSA-N -1 3 346.347 -1.070 50 0 EAAAHM Nc1[nH]c(=O)[n-]c(=O)c1C(c1ccccc1)c1c(N)[nH]c(=O)[nH]c1=O ZINC000004603661 210230657 /nfs/dbraw/zinc/23/06/57/210230657.db2.gz VQCHKDGJSOFCJX-UHFFFAOYSA-N -1 3 342.315 -1.216 50 0 EAAAHM CC(C)[C@@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)[O-] ZINC000005274075 374243404 /nfs/dbraw/zinc/24/34/04/374243404.db2.gz PPINMSZPTPRQQB-HOSYDEDBSA-N -1 3 342.396 -1.334 50 0 EAAAHM CN(C[C@H](O)CNS(=O)(=O)[O-])C[C@H](O)CN1CCOCC1 ZINC000005319517 685045539 /nfs/dbraw/zinc/04/55/39/685045539.db2.gz GIMCOFJSJAEUJQ-MNOVXSKESA-N -1 3 327.403 -2.635 50 0 EAAAHM O=c1[n-]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000005818818 374245870 /nfs/dbraw/zinc/24/58/70/374245870.db2.gz XCAXTILLADBPII-GIMIYPNGSA-N -1 3 347.125 -1.506 50 0 EAAAHM COc1c(O)cc2c(c1[O-])[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC2=O ZINC000006403328 286187119 /nfs/dbraw/zinc/18/71/19/286187119.db2.gz YWJXCIXBAKGUKZ-WSKMLZEPSA-N -1 3 328.273 -1.201 50 0 EAAAHM COCCNC(=O)CSc1nc2c(cnn2CCO)c(=O)[n-]1 ZINC000007418339 374935570 /nfs/dbraw/zinc/93/55/70/374935570.db2.gz UKIHCQIGIUOMAO-UHFFFAOYSA-N -1 3 327.366 -1.033 50 0 EAAAHM O=c1[n-]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008306489 374246907 /nfs/dbraw/zinc/24/69/07/374246907.db2.gz XCAXTILLADBPII-HFXAWCPLSA-N -1 3 347.125 -1.506 50 0 EAAAHM COC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)C(=O)NCCO ZINC000009485901 375250881 /nfs/dbraw/zinc/25/08/81/375250881.db2.gz PTDPOLOCCIUCFF-UHFFFAOYSA-N -1 3 329.334 -1.011 50 0 EAAAHM O=c1ccc2cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c([O-])cc2o1 ZINC000011680913 211234365 /nfs/dbraw/zinc/23/43/65/211234365.db2.gz XHCADAYNFIFUHF-WCDYYPSBSA-N -1 3 340.284 -1.323 50 0 endogenous,in-man EAAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)C(=O)N[C@H](CO)Cc1ccccc1 ZINC000012389449 211364331 /nfs/dbraw/zinc/36/43/31/211364331.db2.gz RAJBYEDODOMHNP-JTQLQIEISA-N -1 3 332.316 -1.279 50 0 EAAAHM CCOC(=O)C1CCN(C(=O)C(=O)Nc2c[nH]c(=O)[n-]c2=O)CC1 ZINC000012391890 211367890 /nfs/dbraw/zinc/36/78/90/211367890.db2.gz KGUHJIZWDGSCQZ-UHFFFAOYSA-N -1 3 338.320 -1.197 50 0 EAAAHM O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c([O-])cc2o1 ZINC000013424698 374255716 /nfs/dbraw/zinc/25/57/16/374255716.db2.gz XHCADAYNFIFUHF-DVLUHMITSA-N -1 3 340.284 -1.323 50 0 EAAAHM O=c1[n-]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000015657740 374257977 /nfs/dbraw/zinc/25/79/77/374257977.db2.gz XCAXTILLADBPII-UUOKFMHZSA-N -1 3 347.125 -1.506 50 0 EAAAHM O=c1[n-]cnc2c1nc(Br)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000018166873 374260486 /nfs/dbraw/zinc/26/04/86/374260486.db2.gz XCAXTILLADBPII-PXMDKTAGSA-N -1 3 347.125 -1.506 50 0 EAAAHM O=C(NCCCN1CCOCC1)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000020676870 212162737 /nfs/dbraw/zinc/16/27/37/212162737.db2.gz CMJAKDYKAVWCMR-UHFFFAOYSA-N -1 3 325.325 -2.160 50 0 EAAAHM CN1CCN(CCCNC(=O)C(=O)Nc2c[nH]c(=O)[n-]c2=O)CC1 ZINC000020713856 212162670 /nfs/dbraw/zinc/16/26/70/212162670.db2.gz IBNHQEOBBLFNLO-UHFFFAOYSA-N -1 3 338.368 -2.245 50 0 EAAAHM COC(=O)C1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)CC1 ZINC000020724084 212165709 /nfs/dbraw/zinc/16/57/09/212165709.db2.gz MMCUVDJUPQTGKD-UHFFFAOYSA-N -1 3 331.350 -1.055 50 0 EAAAHM COc1c(O)cc2c(c1[O-])[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O ZINC000025757808 286187085 /nfs/dbraw/zinc/18/70/85/286187085.db2.gz YWJXCIXBAKGUKZ-AFRSJRHSSA-N -1 3 328.273 -1.201 50 0 EAAAHM CCOC(=O)N1CCN(S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)CC1 ZINC000033327128 374331921 /nfs/dbraw/zinc/33/19/21/374331921.db2.gz PRTSHGZOJXJPQQ-UHFFFAOYSA-N -1 3 332.338 -1.062 50 0 EAAAHM C[C@H](O)[C@@H](O)[C@@H]1CNc2nc(N)[n-]c(=O)c2N1C(=O)c1cccnc1 ZINC000033614847 414848589 /nfs/dbraw/zinc/84/85/89/414848589.db2.gz YVUVMULMQUVMLL-OVYXKVPISA-N -1 3 346.347 -1.070 50 0 EAAAHM CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-] ZINC000034065149 375159378 /nfs/dbraw/zinc/15/93/78/375159378.db2.gz PPINMSZPTPRQQB-NHCYSSNCSA-N -1 3 342.396 -1.334 50 0 EAAAHM O=c1[n-]c(=O)c(NC(=S)N[C@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)c[nH]1 ZINC000035878008 374821812 /nfs/dbraw/zinc/82/18/12/374821812.db2.gz FYJOXXMQCPXOJZ-FIJBBSBCSA-N -1 3 348.337 -3.851 50 0 EAAAHM O=c1[n-]c(=O)c(NC(=S)N[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O)c[nH]1 ZINC000035878010 213052014 /nfs/dbraw/zinc/05/20/14/213052014.db2.gz FYJOXXMQCPXOJZ-LYNCRYNASA-N -1 3 348.337 -3.851 50 0 EAAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000036569508 202326558 /nfs/dbraw/zinc/32/65/58/202326558.db2.gz RAJBYEDODOMHNP-SNVBAGLBSA-N -1 3 332.316 -1.279 50 0 EAAAHM NC(=O)CCCNC(=O)Cn1cc(Br)c(=O)[n-]c1=O ZINC000043110657 374276723 /nfs/dbraw/zinc/27/67/23/374276723.db2.gz XLEOQFGDTLKIHI-UHFFFAOYSA-N -1 3 333.142 -1.319 50 0 EAAAHM Cn1cc(C(=O)NC2CCN(C(=O)C[C@H]3NC(=O)[N-]C3=O)CC2)cn1 ZINC000049016214 414903116 /nfs/dbraw/zinc/90/31/16/414903116.db2.gz NNTDYVLBKNJGTA-LLVKDONJSA-N -1 3 348.363 -1.261 50 0 EAAAHM Cn1cc(C(=O)NC2CCN(C(=O)C[C@@H]3NC(=O)[N-]C3=O)CC2)cn1 ZINC000049016218 374676963 /nfs/dbraw/zinc/67/69/63/374676963.db2.gz NNTDYVLBKNJGTA-NSHDSACASA-N -1 3 348.363 -1.261 50 0 EAAAHM Cn1ncc2c1nc(CN1CCN(S(C)(=O)=O)CC1)[n-]c2=O ZINC000052826744 374674486 /nfs/dbraw/zinc/67/44/86/374674486.db2.gz JMUOKNZDKBKMFO-UHFFFAOYSA-N -1 3 326.382 -1.266 50 0 EAAAHM COc1ccnc(N2CCN(C(=O)C[C@H]3NC(=O)[N-]C3=O)CC2)n1 ZINC000057253894 537115187 /nfs/dbraw/zinc/11/51/87/537115187.db2.gz GUBTXPGIPREUSW-SECBINFHSA-N -1 3 334.336 -1.268 50 0 EAAAHM COc1ccnc(N2CCN(C(=O)C[C@@H]3NC(=O)[N-]C3=O)CC2)n1 ZINC000057253895 537115373 /nfs/dbraw/zinc/11/53/73/537115373.db2.gz GUBTXPGIPREUSW-VIFPVBQESA-N -1 3 334.336 -1.268 50 0 EAAAHM COC(=O)C[C@H]1C(=O)NCCN1Cc1nc2c(cnn2C)c(=O)[n-]1 ZINC000065415460 374935604 /nfs/dbraw/zinc/93/56/04/374935604.db2.gz XWRUOCIOTVZNMX-VIFPVBQESA-N -1 3 334.336 -1.480 50 0 EAAAHM COC(=O)C[C@@H]1C(=O)NCCN1Cc1nc2c(cnn2C)c(=O)[n-]1 ZINC000065415461 374935806 /nfs/dbraw/zinc/93/58/06/374935806.db2.gz XWRUOCIOTVZNMX-SECBINFHSA-N -1 3 334.336 -1.480 50 0 EAAAHM Cn1ncc2c1nc(CN1CCN(S(N)(=O)=O)CC1)[n-]c2=O ZINC000065415521 374935736 /nfs/dbraw/zinc/93/57/36/374935736.db2.gz XZHXAJZGHFPSBM-UHFFFAOYSA-N -1 3 327.370 -2.022 50 0 EAAAHM O=C(c1cc(-n2cnnn2)ccc1[O-])N1CCN2CCNC(=O)[C@@H]2C1 ZINC000065466887 374302587 /nfs/dbraw/zinc/30/25/87/374302587.db2.gz WGOAJAFUOIIUPI-LBPRGKRZSA-N -1 3 343.347 -1.376 50 0 EAAAHM O=C(c1cc(-n2cnnn2)ccc1[O-])N1CCN2CCNC(=O)[C@H]2C1 ZINC000065466892 374302856 /nfs/dbraw/zinc/30/28/56/374302856.db2.gz WGOAJAFUOIIUPI-GFCCVEGCSA-N -1 3 343.347 -1.376 50 0 EAAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCNC(=O)CC1 ZINC000071839599 375252796 /nfs/dbraw/zinc/25/27/96/375252796.db2.gz JMUDKLCOSRNERO-UHFFFAOYSA-N -1 3 345.153 -1.352 50 0 EAAAHM 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