smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(C)cc1/C=c1\sc2nc([O-])c(N)c(=O)n2c1=O ZINC000013960389 282293587 /nfs/dbraw/zinc/29/35/87/282293587.db2.gz GFOCESIVAOOECH-CLTKARDFSA-N -1 3 305.319 -1.006 50 0 DAAAHM CS(=O)(=O)N1CCC[C@H](NC(=O)C[C@H]2NC(=O)[N-]C2=O)C1 ZINC000097922869 372794758 /nfs/dbraw/zinc/79/47/58/372794758.db2.gz WDTDLAYRPOBJDZ-JGVFFNPUSA-N -1 3 318.355 -1.875 50 0 DAAAHM CC(=O)N1CCN(S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)CC1 ZINC000032876595 372778997 /nfs/dbraw/zinc/77/89/97/372778997.db2.gz ZSZVEMYDNXFBCF-UHFFFAOYSA-N -1 3 302.312 -1.672 50 0 DAAAHM CCNC(=O)CN1CCN(C(=O)c2cc(=O)[n-]c(=O)[nH]2)CC1 ZINC000095359603 372842694 /nfs/dbraw/zinc/84/26/94/372842694.db2.gz OXKRMENEPDZWBA-UHFFFAOYSA-N -1 3 309.326 -1.631 50 0 DAAAHM CC(=O)N1CCN(C(=O)Cc2cnc(C)[n-]c2=O)C[C@@H](O)C1 ZINC000097744962 372847739 /nfs/dbraw/zinc/84/77/39/372847739.db2.gz HVWPWSLEPNGHPR-LBPRGKRZSA-N -1 3 308.338 -1.328 50 0 DAAAHM O=C(NCCCn1ccnc1)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000012323800 373068334 /nfs/dbraw/zinc/06/83/34/373068334.db2.gz IHDOACFEMFCPAJ-UHFFFAOYSA-N -1 3 306.282 -1.595 50 0 DAAAHM C[C@H]1CN(C)C[C@@H]1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000076058243 373440280 /nfs/dbraw/zinc/44/02/80/373440280.db2.gz VTEAYDYKYVETHO-IUCAKERBSA-N -1 3 316.383 -1.688 50 0 DAAAHM C[C@@H]1CN(C)C[C@H]1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000107058906 373634628 /nfs/dbraw/zinc/63/46/28/373634628.db2.gz VTEAYDYKYVETHO-RKDXNWHRSA-N -1 3 316.383 -1.688 50 0 DAAAHM O=c1[n-]cnc2c1[nH]c(=S)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000009209176 373648084 /nfs/dbraw/zinc/64/80/84/373648084.db2.gz NSOSGFJJXFKRDG-HFXAWCPLSA-N -1 3 300.296 -1.606 50 0 DAAAHM O=c1[n-]cnc2c1[nH]c(=S)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000009209174 373648105 /nfs/dbraw/zinc/64/81/05/373648105.db2.gz NSOSGFJJXFKRDG-PXMDKTAGSA-N -1 3 300.296 -1.606 50 0 DAAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CCC2(CC1)NC(=O)NC2=O ZINC000071795603 184843826 /nfs/dbraw/zinc/84/38/26/184843826.db2.gz DYQIRMNPUFZKQT-ZCFIWIBFSA-N -1 3 309.282 -2.215 50 0 DAAAHM COC1CCN(S(=O)(=O)N2CCN[C@@H](C(=O)[O-])C2)CC1 ZINC000071736261 191019224 /nfs/dbraw/zinc/01/92/24/191019224.db2.gz MJRNVOFGDQOZQM-SNVBAGLBSA-N -1 3 307.372 -1.300 50 0 DAAAHM O=C(Cn1[n-]c(=O)ccc1=O)N1CCO[C@]2(C1)CNCCOC2 ZINC000072161820 191062895 /nfs/dbraw/zinc/06/28/95/191062895.db2.gz CHKKZYRJUVIFOP-AWEZNQCLSA-N -1 3 324.337 -1.834 50 0 DAAAHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br ZINC000004025773 181063377 /nfs/dbraw/zinc/06/33/77/181063377.db2.gz AGFIRQJZCNVMCW-MNCSTQPFSA-N -1 3 323.099 -2.089 50 0 DAAAHM O=C(CN1CC(=O)[N-]C1=O)NCc1nnnn1-c1ccccc1 ZINC000216256022 201485415 /nfs/dbraw/zinc/48/54/15/201485415.db2.gz SCUBTGDGYZNCKU-UHFFFAOYSA-N -1 3 315.293 -1.170 50 0 DAAAHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br ZINC000001081233 372759028 /nfs/dbraw/zinc/75/90/28/372759028.db2.gz AGFIRQJZCNVMCW-UAKXSSHOSA-N -1 3 323.099 -2.089 50 0 biogenic,in-vitro DAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1Br ZINC000011616531 372776702 /nfs/dbraw/zinc/77/67/02/372776702.db2.gz WOVKYSAHUYNSMH-XVMARJQXSA-N -1 3 307.100 -1.060 50 0 DAAAHM Cc1nc(CN2CCN(C(=O)C[C@@H]3NC(=O)[N-]C3=O)CC2)no1 ZINC000215232935 373066315 /nfs/dbraw/zinc/06/63/15/373066315.db2.gz GIHZOMKTYIAGRL-VIFPVBQESA-N -1 3 322.325 -1.380 50 0 DAAAHM CCCN1C(=O)N[C@@H](CC(=O)NCc2c[nH]c(=O)[n-]c2=O)C1=O ZINC000216037120 373066342 /nfs/dbraw/zinc/06/63/42/373066342.db2.gz BRXNXGZNQBRHAL-QMMMGPOBSA-N -1 3 323.309 -1.600 50 0 DAAAHM O=C(NC[C@@H](O)c1ccccc1)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000012407137 373095516 /nfs/dbraw/zinc/09/55/16/373095516.db2.gz QWYDTXRIWQJPHK-SNVBAGLBSA-N -1 3 318.289 -1.149 50 0 DAAAHM C[C@@H]1CN(C)C[C@@H]1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000076058236 373438753 /nfs/dbraw/zinc/43/87/53/373438753.db2.gz VTEAYDYKYVETHO-BDAKNGLRSA-N -1 3 316.383 -1.688 50 0 DAAAHM COC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cn(C)cn2)CN1C ZINC000065373340 184330415 /nfs/dbraw/zinc/33/04/15/184330415.db2.gz HRSPIGZPUGJCQU-BDAKNGLRSA-N -1 3 302.356 -1.056 50 0 DAAAHM COCCOCC(=O)N1CCN(c2cc(=O)[n-]c(N)n2)CC1 ZINC000426658173 409385543 /nfs/dbraw/zinc/38/55/43/409385543.db2.gz FYBHCLNCMMZRJK-UHFFFAOYSA-N -1 3 311.342 -0.924 50 0 DAAAHM Cc1nonc1CN1CCN(C(=O)C[C@H]2NC(=O)[N-]C2=O)CC1 ZINC000097990085 409334823 /nfs/dbraw/zinc/33/48/23/409334823.db2.gz XXSOBBMOMFUJSN-SECBINFHSA-N -1 3 322.325 -1.380 50 0 DAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1Br ZINC000000087525 180688441 /nfs/dbraw/zinc/68/84/41/180688441.db2.gz WOVKYSAHUYNSMH-ACZMJKKPSA-N -1 3 307.100 -1.060 50 0 DAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1Br ZINC000036532649 372791637 /nfs/dbraw/zinc/79/16/37/372791637.db2.gz WOVKYSAHUYNSMH-QYNIQEEDSA-N -1 3 307.100 -1.060 50 0 DAAAHM CCN1CCN(S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)CC1 ZINC000033327152 372792789 /nfs/dbraw/zinc/79/27/89/372792789.db2.gz LOVUCGXVDIKQNK-UHFFFAOYSA-N -1 3 302.356 -1.302 50 0 DAAAHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1Br ZINC000044608147 372803626 /nfs/dbraw/zinc/80/36/26/372803626.db2.gz AGFIRQJZCNVMCW-BYPJNBLXSA-N -1 3 323.099 -2.089 50 0 DAAAHM O=c1[n-]cnc2c1[nH]c(=S)n2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000013816229 372811068 /nfs/dbraw/zinc/81/10/68/372811068.db2.gz NSOSGFJJXFKRDG-WUZBBMAGSA-N -1 3 300.296 -1.606 50 0 DAAAHM C[C@H]1CN(C)C[C@H]1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000257366387 372865658 /nfs/dbraw/zinc/86/56/58/372865658.db2.gz VTEAYDYKYVETHO-DTWKUNHWSA-N -1 3 316.383 -1.688 50 0 DAAAHM NS(=O)(=O)c1ccc(NC(=O)C[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000016754247 182060287 /nfs/dbraw/zinc/06/02/87/182060287.db2.gz CFFDOYGXBRMUEJ-MRVPVSSYSA-N -1 3 312.307 -1.129 50 0 DAAAHM O=C(NCCCN1CCCC1=O)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000012389828 373089285 /nfs/dbraw/zinc/08/92/85/373089285.db2.gz ZYIKGZKAUWLTAY-UHFFFAOYSA-N -1 3 323.309 -1.870 50 0 DAAAHM Cc1nn(C)cc1CNC(=O)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000012390158 373090570 /nfs/dbraw/zinc/09/05/70/373090570.db2.gz GCIKOOXJQABZEU-UHFFFAOYSA-N -1 3 306.282 -1.640 50 0 DAAAHM NC(=O)CN1c2ccccc2[C@@](O)(c2sc(N)nc2[O-])C1=O ZINC000017878317 182086774 /nfs/dbraw/zinc/08/67/74/182086774.db2.gz ZHMYNLOXHACJOW-NOZJJQNGSA-N -1 3 320.330 -1.337 50 0 DAAAHM CC(C)CN1CCN(C(=O)Cn2[n-]nnc2=N)C[C@H]1CCO ZINC000584892767 373630266 /nfs/dbraw/zinc/63/02/66/373630266.db2.gz LLWDOFYROPXTQT-LLVKDONJSA-N -1 3 311.390 -1.363 50 0 DAAAHM Cn1cnc2c1c(=O)n(CC(=O)[N-]C1=NCCS1)c(=O)n2C ZINC000009747236 373738053 /nfs/dbraw/zinc/73/80/53/373738053.db2.gz QBLNTQHJDHIIFT-UHFFFAOYSA-N -1 3 322.350 -1.347 50 0 DAAAHM CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1c[nH]c(=O)[n-]c1=O ZINC000426421831 257250512 /nfs/dbraw/zinc/25/05/12/257250512.db2.gz KUPCIPWTRPOFNK-QMMMGPOBSA-N -1 3 316.339 -1.072 50 0 DAAAHM CS(=O)(=O)N1CCC[C@@H](NC(=O)C[C@@H]2NC(=O)[N-]C2=O)C1 ZINC000108483283 409376557 /nfs/dbraw/zinc/37/65/57/409376557.db2.gz WDTDLAYRPOBJDZ-SFYZADRCSA-N -1 3 318.355 -1.875 50 0 DAAAHM CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H](N)C(=O)[O-] ZINC000005883995 278151295 /nfs/dbraw/zinc/15/12/95/278151295.db2.gz REDMNGDGDYFZRE-WKWISIMFSA-N -1 3 308.287 -3.641 50 0 in-vivo DAAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)c1ccc(-n2cncn2)nn1 ZINC000096097908 280004209 /nfs/dbraw/zinc/00/42/09/280004209.db2.gz HGEXGJKTOWIZPD-UHFFFAOYSA-N -1 3 300.238 -1.314 50 0 DAAAHM O=c1[n-]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br ZINC000004342943 304814151 /nfs/dbraw/zinc/81/41/51/304814151.db2.gz AGFIRQJZCNVMCW-UNGCPHIMSA-N -1 3 323.099 -2.089 50 0 DAAAHM CN1CC[C@@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000048907863 334301028 /nfs/dbraw/zinc/30/10/28/334301028.db2.gz WNZDXYIZMDVLHA-MRVPVSSYSA-N -1 3 302.356 -1.934 50 0 DAAAHM Cn1c2nc(-[n+]3cccc(C(=O)[O-])c3)nc-2c([O-])n(C)c1=O ZINC000001498451 664489253 /nfs/dbraw/zinc/48/92/53/664489253.db2.gz OSWGOGXTNXGMAA-UHFFFAOYSA-O -1 3 302.270 -1.065 50 0 DAAAHM CCNC(=O)CN1CCN(C(=O)Cc2c[nH]c(=O)[n-]c2=O)CC1 ZINC000095388887 185351068 /nfs/dbraw/zinc/35/10/68/185351068.db2.gz CBEQEAGRXOFKRM-UHFFFAOYSA-N -1 3 323.353 -2.114 50 0 DAAAHM O=C(NCCN1CCOCC1)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000013690114 372779593 /nfs/dbraw/zinc/77/95/93/372779593.db2.gz KGYJSCHDPYTZJJ-UHFFFAOYSA-N -1 3 311.298 -2.550 50 0 DAAAHM CCCN1C(=O)N[C@H](CC(=O)NCc2c[nH]c(=O)[n-]c2=O)C1=O ZINC000216037172 373066684 /nfs/dbraw/zinc/06/66/84/373066684.db2.gz BRXNXGZNQBRHAL-MRVPVSSYSA-N -1 3 323.309 -1.600 50 0 DAAAHM O=S(=O)([N-][C@@H]1COCC[C@@H]1OCCO)N1CCOCC1 ZINC000218984730 373073880 /nfs/dbraw/zinc/07/38/80/373073880.db2.gz HTOWZMMSSUTXGS-MNOVXSKESA-N -1 3 310.372 -1.681 50 0 DAAAHM COCCn1cnnc1[C@H](C)NC(=O)Cc1c[nH]c(=O)[n-]c1=O ZINC000219026854 373075441 /nfs/dbraw/zinc/07/54/41/373075441.db2.gz WFLJZOZYSQXTRF-QMMMGPOBSA-N -1 3 322.325 -1.279 50 0 DAAAHM Cc1noc(C)c1CNC(=O)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000012390910 373090111 /nfs/dbraw/zinc/09/01/11/373090111.db2.gz RSKMHQJGRYBRQO-UHFFFAOYSA-N -1 3 307.266 -1.077 50 0 DAAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CCN(c2ncccn2)CC1 ZINC000042812493 373739801 /nfs/dbraw/zinc/73/98/01/373739801.db2.gz RMPZQJKYBMEGJY-SECBINFHSA-N -1 3 304.310 -1.277 50 0 DAAAHM O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c([O-])c21)OCO3 ZINC000004097652 296391038 /nfs/dbraw/zinc/39/10/38/296391038.db2.gz LZAZURSABQIKGB-AEKGRLRDSA-N -1 3 307.258 -1.287 50 0 biogenic,in-vitro DAAAHM C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000002539571 409322318 /nfs/dbraw/zinc/32/23/18/409322318.db2.gz ZHRZLXZJVUFLNY-XAMCCFCMSA-N -1 3 302.331 -2.068 50 0 DAAAHM COC1CCN(S(=O)(=O)N2CCN[C@H](C(=O)[O-])C2)CC1 ZINC000071736258 191019868 /nfs/dbraw/zinc/01/98/68/191019868.db2.gz MJRNVOFGDQOZQM-JTQLQIEISA-N -1 3 307.372 -1.300 50 0 DAAAHM O=c1[n-]cnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000005807388 181285855 /nfs/dbraw/zinc/28/58/55/181285855.db2.gz NSOSGFJJXFKRDG-UUOKFMHZSA-N -1 3 300.296 -1.606 50 0 biogenic DAAAHM CC[C@@H](O)CN1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)CC1 ZINC000071882231 372759623 /nfs/dbraw/zinc/75/96/23/372759623.db2.gz SZGTXRPEEMAYJT-GFCCVEGCSA-N -1 3 324.381 -1.158 50 0 DAAAHM CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000002047344 372761719 /nfs/dbraw/zinc/76/17/19/372761719.db2.gz WXHHTBVYQOSYSL-FXQIFTODSA-N -1 3 307.372 -1.867 50 0 DAAAHM CCN1CCC[C@H]1CNC(=O)C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000012408296 372777688 /nfs/dbraw/zinc/77/76/88/372777688.db2.gz IKYAMEFFSYOMCL-QMMMGPOBSA-N -1 3 309.326 -1.398 50 0 DAAAHM CC(C)(O)CN1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)CC1 ZINC000072269920 372786263 /nfs/dbraw/zinc/78/62/63/372786263.db2.gz PASMBFOUMHLZRQ-UHFFFAOYSA-N -1 3 324.381 -1.158 50 0 DAAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCC2(CC1)NC(=O)NC2=O ZINC000071795604 372797626 /nfs/dbraw/zinc/79/76/26/372797626.db2.gz DYQIRMNPUFZKQT-LURJTMIESA-N -1 3 309.282 -2.215 50 0 DAAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(N)=O)CC1 ZINC000033327151 372839026 /nfs/dbraw/zinc/83/90/26/372839026.db2.gz ZLOJINJSFLPSFV-UHFFFAOYSA-N -1 3 316.339 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