smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)OCC1CC(COS(C)(=O)=O)CC(COS(C)(=O)=O)C1 ZINC000001602092 557275569 /nfs/dbraw/zinc/27/55/69/557275569.db2.gz AQPMHPJUVUFUBY-UHFFFAOYSA-N 0 0 408.516 -0.053 40 30 HBEBRN Cc1ccc(S(=O)(=O)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc1 ZINC000001621276 569143645 /nfs/dbraw/zinc/14/36/45/569143645.db2.gz KDRHRBJZVCMOOL-UHFFFAOYSA-N 0 0 415.511 -0.062 40 30 HBEBRN C[C@@H]1CN(C(=O)CCOS(C)(=O)=O)[C@@H](C)CN1C(=O)CCOS(C)(=O)=O ZINC000001690610 557280814 /nfs/dbraw/zinc/28/08/14/557280814.db2.gz ATZPAHQHQBKEJW-TXEJJXNPSA-N 0 0 414.502 -0.833 40 30 HBEBRN CS(=O)(=O)OCCN(Cc1ccc(OS(C)(=O)=O)cc1)S(C)(=O)=O ZINC000001730257 557283486 /nfs/dbraw/zinc/28/34/86/557283486.db2.gz CPLZJYJRSWJXLA-UHFFFAOYSA-N 0 0 401.484 -0.237 40 30 HBEBRN O=C1CSC(=S)N1NCOCC#CCOCNN1C(=O)CSC1=S ZINC000003140808 568858187 /nfs/dbraw/zinc/85/81/87/568858187.db2.gz NDGNOAKVYPNDGT-UHFFFAOYSA-N 0 0 406.536 -0.332 40 30 HBEBRN C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N2CCC[C@@H]2C(=O)OC)N(C(=O)CSC)C1 ZINC000003838877 291161942 /nfs/dbraw/zinc/16/19/42/291161942.db2.gz NIMFZYDQDNLSFK-MJBXVCDLSA-N 0 0 412.512 -0.032 40 30 biogenic,in-vitro HBEBRN C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 ZINC000004388729 560605715 /nfs/dbraw/zinc/60/57/15/560605715.db2.gz BPWKNGFHWPRFQU-JTJFMMGNSA-N 0 0 409.442 -0.159 40 30 HBEBRN C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1 ZINC000004388730 560605721 /nfs/dbraw/zinc/60/57/21/560605721.db2.gz BPWKNGFHWPRFQU-RSVWRCHESA-N 0 0 409.442 -0.159 40 30 HBEBRN O=C([C@H](O)CO)[C@@H](O)C(=O)[C@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000004403684 560735638 /nfs/dbraw/zinc/73/56/38/560735638.db2.gz JERMDAVQYBUDDH-ZACWIKIRSA-N 0 0 418.450 -0.651 40 30 HBEBRN O=C([C@H](O)CO)[C@@H](O)C(=O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000004403685 560735565 /nfs/dbraw/zinc/73/55/65/560735565.db2.gz JERMDAVQYBUDDH-OHNWUGPBSA-N 0 0 418.450 -0.651 40 30 HBEBRN O=C([C@H](O)CO)[C@@H](O)C(=O)[C@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000004403687 560735623 /nfs/dbraw/zinc/73/56/23/560735623.db2.gz JERMDAVQYBUDDH-YFXIJQFYSA-N 0 0 418.450 -0.651 40 30 HBEBRN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@@H](O)[C@H]2O)cc1 ZINC000004822286 560200185 /nfs/dbraw/zinc/20/01/85/560200185.db2.gz CAXLRAROZXYOHH-LRCAOYNASA-N 0 0 421.435 -0.258 40 30 in-vitro HBEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3ncnc4N)[C@@H](O)[C@H]2O)cc1 ZINC000004822289 560736569 /nfs/dbraw/zinc/73/65/69/560736569.db2.gz CAXLRAROZXYOHH-PLNCSYRRSA-N 0 0 421.435 -0.258 40 30 HBEBRN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@@H](O)[C@@H]2O)cc1 ZINC000004822295 560200169 /nfs/dbraw/zinc/20/01/69/560200169.db2.gz CAXLRAROZXYOHH-MBMVNNNZSA-N 0 0 421.435 -0.258 40 30 in-vitro HBEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3ncnc4N)[C@@H](O)[C@@H]2O)cc1 ZINC000004822297 560736593 /nfs/dbraw/zinc/73/65/93/560736593.db2.gz CAXLRAROZXYOHH-XZBIERFOSA-N 0 0 421.435 -0.258 40 30 HBEBRN C=C(C)C(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005220190 560625310 /nfs/dbraw/zinc/62/53/10/560625310.db2.gz SPMOJIMKIOIXRO-QXUSFIETSA-N 0 0 415.395 -0.238 40 30 HBEBRN C=C(C)C(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000005220193 560625279 /nfs/dbraw/zinc/62/52/79/560625279.db2.gz SPMOJIMKIOIXRO-RPUYLAQPSA-N 0 0 415.395 -0.238 40 30 HBEBRN C=C(C)C(=O)N[C@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005220194 560625312 /nfs/dbraw/zinc/62/53/12/560625312.db2.gz SPMOJIMKIOIXRO-JMIFQINSSA-N 0 0 415.395 -0.238 40 30 HBEBRN C=C(C)C(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005220198 560625318 /nfs/dbraw/zinc/62/53/18/560625318.db2.gz SPMOJIMKIOIXRO-UJHHCITNSA-N 0 0 415.395 -0.238 40 30 HBEBRN COC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21 ZINC000005675164 557668120 /nfs/dbraw/zinc/66/81/20/557668120.db2.gz SAIRETXKHWVUAK-MFCZKXCZSA-N 0 0 410.386 -0.341 40 30 HBEBRN COC(=O)/C=c1\s/c(=C(/C#N)C(N)=O)n(-c2ccc(Br)cc2)c1=O ZINC000007813373 569389153 /nfs/dbraw/zinc/38/91/53/569389153.db2.gz BQKGRWFOQZTJSK-GJPSXPRMSA-N 0 0 408.233 -0.225 40 30 HBEBRN COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2cc(OC)ccc2OC)CC1=O ZINC000008559078 560755460 /nfs/dbraw/zinc/75/54/60/560755460.db2.gz FURARPOMTRMOKY-LBPRGKRZSA-N 0 0 403.391 -0.157 40 30 HBEBRN COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2cc(OC)ccc2OC)CC1=O ZINC000008559081 560755509 /nfs/dbraw/zinc/75/55/09/560755509.db2.gz FURARPOMTRMOKY-GFCCVEGCSA-N 0 0 403.391 -0.157 40 30 HBEBRN CC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008602527 557796440 /nfs/dbraw/zinc/79/64/40/557796440.db2.gz XVEACTPJNKPHGA-HSEDZPOISA-N 0 0 402.352 -0.573 40 30 HBEBRN CC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(CO2)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000008602528 557796424 /nfs/dbraw/zinc/79/64/24/557796424.db2.gz XVEACTPJNKPHGA-UWZVFTLLSA-N 0 0 402.352 -0.573 40 30 HBEBRN N#Cc1cccc(N2C(=S)N[C@@H]3[C@H]2[C@H](C(=O)N2CCOCC2)C[C@@H](O)[C@@H]3O)c1 ZINC000008636499 291168378 /nfs/dbraw/zinc/16/83/78/291168378.db2.gz VXBRXFHTKIRNDF-HHARLNAUSA-N 0 0 402.476 -0.410 40 30 biogenic,in-vitro HBEBRN C#CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O ZINC000008643529 518276803 /nfs/dbraw/zinc/27/68/03/518276803.db2.gz WLSVSFUMZSXJTP-LQKXBSAESA-N 0 0 402.856 -0.753 40 30 biogenic,in-vitro HBEBRN COc1ccc(C=NNc2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000008740487 569061258 /nfs/dbraw/zinc/06/12/58/569061258.db2.gz FKUNDSQGUUSYPH-BOLDKVPESA-N 0 0 415.410 -0.525 40 30 HBEBRN COc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000008740488 569061235 /nfs/dbraw/zinc/06/12/35/569061235.db2.gz FKUNDSQGUUSYPH-KYFREVNRSA-N 0 0 415.410 -0.525 40 30 HBEBRN COc1ccc(C=NNc2nc3c(ncnc3N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000008740490 523450722 /nfs/dbraw/zinc/45/07/22/523450722.db2.gz FKUNDSQGUUSYPH-XTRHNGARSA-N 0 0 415.410 -0.525 40 30 HBEBRN COc1ccc(C=NNc2nc3c(ncnc3N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1 ZINC000008740491 569061218 /nfs/dbraw/zinc/06/12/18/569061218.db2.gz FKUNDSQGUUSYPH-ANOYREHASA-N 0 0 415.410 -0.525 40 30 HBEBRN Nc1ncnc2c1nc(N=NCc1ccc(O)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008740504 569061259 /nfs/dbraw/zinc/06/12/59/569061259.db2.gz UUWMKIXWBJBBFG-VGKAJPLXSA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(N=NCc1ccc(O)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008740505 569061214 /nfs/dbraw/zinc/06/12/14/569061214.db2.gz UUWMKIXWBJBBFG-BSYMZFDZSA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(N=NCc1ccc(O)cc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008740506 527574970 /nfs/dbraw/zinc/57/49/70/527574970.db2.gz UUWMKIXWBJBBFG-YGFHNYTESA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(N=NCc1ccc(O)cc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008740507 569061233 /nfs/dbraw/zinc/06/12/33/569061233.db2.gz UUWMKIXWBJBBFG-VDTYJOMKSA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(N=NCc1cccc(O)c1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008964830 569061322 /nfs/dbraw/zinc/06/13/22/569061322.db2.gz QVEZFXOWNFUOJL-VGKAJPLXSA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(N=NCc1cccc(O)c1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008964831 569061279 /nfs/dbraw/zinc/06/12/79/569061279.db2.gz QVEZFXOWNFUOJL-BSYMZFDZSA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(N=NCc1cccc(O)c1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008964832 569061338 /nfs/dbraw/zinc/06/13/38/569061338.db2.gz QVEZFXOWNFUOJL-YGFHNYTESA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(N=NCc1cccc(O)c1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008964833 569061336 /nfs/dbraw/zinc/06/13/36/569061336.db2.gz QVEZFXOWNFUOJL-VDTYJOMKSA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(NN=Cc1ccccc1O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008964842 569061281 /nfs/dbraw/zinc/06/12/81/569061281.db2.gz NVRAPKHZDCSSSJ-VGKAJPLXSA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(NN=Cc1ccccc1O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008964843 569061288 /nfs/dbraw/zinc/06/12/88/569061288.db2.gz NVRAPKHZDCSSSJ-BSYMZFDZSA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(NN=Cc1ccccc1O)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008964844 569061342 /nfs/dbraw/zinc/06/13/42/569061342.db2.gz NVRAPKHZDCSSSJ-YGFHNYTESA-N 0 0 401.383 -0.828 40 30 HBEBRN Nc1ncnc2c1nc(NN=Cc1ccccc1O)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008964845 569061294 /nfs/dbraw/zinc/06/12/94/569061294.db2.gz NVRAPKHZDCSSSJ-VDTYJOMKSA-N 0 0 401.383 -0.828 40 30 HBEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c3ncnc4N)[C@@H](O)[C@@H]2O)cc1 ZINC000014414190 560845884 /nfs/dbraw/zinc/84/58/84/560845884.db2.gz CAXLRAROZXYOHH-SYEQVDHESA-N 0 0 421.435 -0.258 40 30 HBEBRN COc1ccc(CN=Nc2nc3c(nc[nH]c3=O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000016215955 558779056 /nfs/dbraw/zinc/77/90/56/558779056.db2.gz QUMSVHCSVAWZHA-DXALFEDPSA-N 0 0 416.394 -0.814 40 30 HBEBRN COc1ccccc1CN=Nc1nc2c(nc[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000016228350 558780084 /nfs/dbraw/zinc/78/00/84/558780084.db2.gz LZAHGSLOYOAQKB-DXALFEDPSA-N 0 0 416.394 -0.814 40 30 HBEBRN O=c1[nH]cnc2c1nc(N=NC=CCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000016450889 558792531 /nfs/dbraw/zinc/79/25/31/558792531.db2.gz JXYFXCHMFWLJEK-XDIRNCTESA-N 0 0 412.406 -0.158 40 30 HBEBRN CC(=O)OC1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C2(CO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017823775 558828128 /nfs/dbraw/zinc/82/81/28/558828128.db2.gz XVEACTPJNKPHGA-DITZSBANSA-N 0 0 402.352 -0.573 40 30 HBEBRN O=C([C@H](O)CO)[C@@H](O)C(=O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1 ZINC000017950824 558828914 /nfs/dbraw/zinc/82/89/14/558828914.db2.gz JERMDAVQYBUDDH-KJYCYCJSSA-N 0 0 418.450 -0.651 40 30 HBEBRN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C(F)(F)C(F)(F)C(F)(F)F ZINC000019800787 558285564 /nfs/dbraw/zinc/28/55/64/558285564.db2.gz FAODJOVFCLFVEG-UAKXSSHOSA-N 0 0 412.214 -0.563 40 30 HBEBRN CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccc(C#N)c3)[C@@H]2O)CC1 ZINC000020463699 560092916 /nfs/dbraw/zinc/09/29/16/560092916.db2.gz UMSWTDYBKNQLEK-IEWDOMPSSA-N 0 0 415.450 -0.303 40 30 biogenic,in-vitro HBEBRN N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCC(C(N)=O)CC3)[C@H]2O)c1 ZINC000020463927 560092845 /nfs/dbraw/zinc/09/28/45/560092845.db2.gz CUEFDEDNWARIDO-ZQOJQMTGSA-N 0 0 415.450 -0.270 40 30 biogenic,in-vitro HBEBRN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@H]2O)cc1 ZINC000022067032 525623304 /nfs/dbraw/zinc/62/33/04/525623304.db2.gz CAXLRAROZXYOHH-ABYLEIOUSA-N 0 0 421.435 -0.258 40 30 in-vitro HBEBRN C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nnc3n2c2ccccc2c(=O)n3C)c1=O ZINC000023297485 519165692 /nfs/dbraw/zinc/16/56/92/519165692.db2.gz 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