smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1c(C(=O)[N-]c2ccc(S(N)(=O)=O)cc2)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000001616424 209333925 /nfs/dbraw/zinc/33/39/25/209333925.db2.gz UNKSPYOKJAHCSE-UHFFFAOYSA-N -1 3 375.366 -0.412 40 0 GBABHM O=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1[O-] ZINC000005124363 220832909 /nfs/dbraw/zinc/83/29/09/220832909.db2.gz JSHQXLPAMKLQOA-OMQSBVIBSA-N -1 3 390.388 -0.004 40 0 GBABHM O=C(Cc1ccccc1)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000005124371 204111896 /nfs/dbraw/zinc/11/18/96/204111896.db2.gz JSHQXLPAMKLQOA-MDMHHNQBSA-N -1 3 390.388 -0.004 40 0 GBABHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](=O)Cc1ccccc1 ZINC000005352738 204128398 /nfs/dbraw/zinc/12/83/98/204128398.db2.gz YLMGINPOMBXUKT-QOCBOZLDSA-N -1 3 391.449 -0.189 40 0 GBABHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@H](CO)C[S@@](=O)Cc1ccccc1 ZINC000005352742 570434830 /nfs/dbraw/zinc/43/48/30/570434830.db2.gz YLMGINPOMBXUKT-KSPOCOSDSA-N -1 3 391.449 -0.189 40 0 GBABHM COCCOCCOCCOCCOC(=O)CCn1cc(F)c(=O)[n-]c1=O ZINC000005662788 570450293 /nfs/dbraw/zinc/45/02/93/570450293.db2.gz MTRUWGGJZSUMRA-UHFFFAOYSA-N -1 3 392.380 -0.695 40 0 GBABHM O=C(Cc1cscn1)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1[O-] ZINC000008048266 570521685 /nfs/dbraw/zinc/52/16/85/570521685.db2.gz QXHCFKVYFYKRHR-UTSKFRMZSA-N -1 3 397.405 -0.547 40 0 GBABHM O=C(Cc1cscn1)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1[O-] ZINC000008048267 570521736 /nfs/dbraw/zinc/52/17/36/570521736.db2.gz QXHCFKVYFYKRHR-MZBWOGCUSA-N -1 3 397.405 -0.547 40 0 GBABHM O=C(Cc1cscn1)c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000008048268 221025273 /nfs/dbraw/zinc/02/52/73/221025273.db2.gz QXHCFKVYFYKRHR-BIVLZKPYSA-N -1 3 397.405 -0.547 40 0 GBABHM O=C(Cc1cscn1)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000008048269 221024584 /nfs/dbraw/zinc/02/45/84/221024584.db2.gz QXHCFKVYFYKRHR-JZAWBGDQSA-N -1 3 397.405 -0.547 40 0 GBABHM CC(=O)O[C@@H]1CO[C@H](n2cnc3c2nc[n-]c3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008649536 204282330 /nfs/dbraw/zinc/28/23/30/204282330.db2.gz OSLVTKNFFKDJGF-VSBTWAGUSA-N -1 3 394.340 -0.144 40 0 GBABHM CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](n2cnc3c2nc[n-]c3=O)OC[C@@H]1OC(C)=O ZINC000008649538 570536392 /nfs/dbraw/zinc/53/63/92/570536392.db2.gz OSLVTKNFFKDJGF-XQCUEUFKSA-N -1 3 394.340 -0.144 40 0 GBABHM CC(=O)O[C@@H]1CO[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008649539 570536434 /nfs/dbraw/zinc/53/64/34/570536434.db2.gz OSLVTKNFFKDJGF-XNIJJKJLSA-N -1 3 394.340 -0.144 40 0 GBABHM CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1n1cnc2c1nc[n-]c2=O ZINC000008649540 204282480 /nfs/dbraw/zinc/28/24/80/204282480.db2.gz OSLVTKNFFKDJGF-MZXFEWSRSA-N -1 3 394.340 -0.144 40 0 GBABHM Nc1nonc1-c1c(-c2nonc2[N-]Cn2nnc3ccccc32)no[n+]1[O-] ZINC000015218744 210153541 /nfs/dbraw/zinc/15/35/41/210153541.db2.gz NCASMYSAZMSWCJ-UHFFFAOYSA-N -1 3 383.288 -0.196 40 0 GBABHM CC(=O)O[C@@H]1O[C@H](n2cnc3c2nc[n-]c3=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000015304416 210155600 /nfs/dbraw/zinc/15/56/00/210155600.db2.gz NPIUPLUERZMHAJ-LWWSYDQCSA-N -1 3 380.313 -0.599 40 0 GBABHM Nc1nnc2n1C(=O)C(C(C(=O)c1cccs1)=c1[n-]c3nnc(N)n3c1=O)=N2 ZINC000016942939 221373907 /nfs/dbraw/zinc/37/39/07/221373907.db2.gz DAHBGJOHKXPTOV-UHFFFAOYSA-N -1 3 396.352 -0.253 40 0 GBABHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](=O)Cc1ccccc1 ZINC000017047168 207082585 /nfs/dbraw/zinc/08/25/85/207082585.db2.gz YLMGINPOMBXUKT-VGFZDOIESA-N -1 3 391.449 -0.189 40 0 GBABHM Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@H](CO)C[S@@](=O)Cc1ccccc1 ZINC000017047170 210201086 /nfs/dbraw/zinc/20/10/86/210201086.db2.gz YLMGINPOMBXUKT-FQDSPVLVSA-N -1 3 391.449 -0.189 40 0 GBABHM CC(=O)OC[C@H]1O[C@H](n2cnc3c2nc[n-]c3=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000017324721 570945133 /nfs/dbraw/zinc/94/51/33/570945133.db2.gz SFEQTFDQPJQUJM-KBNOKHGBSA-N -1 3 394.340 -0.557 40 0 GBABHM CS(=O)(=O)N1CCc2nc([C@@H]3CCN(C(=O)[C@@H]4CCCO4)C3)[n-]c(=O)c2C1 ZINC000019572762 571010529 /nfs/dbraw/zinc/01/05/29/571010529.db2.gz CKAHBDUDVFLGOD-RISCZKNCSA-N -1 3 396.469 -0.418 40 0 GBABHM CS(=O)(=O)N1CCc2nc([C@H]3CCN(C(=O)[C@@H]4CCCO4)C3)[n-]c(=O)c2C1 ZINC000019572765 571010791 /nfs/dbraw/zinc/01/07/91/571010791.db2.gz CKAHBDUDVFLGOD-FZMZJTMJSA-N -1 3 396.469 -0.418 40 0 GBABHM CS(=O)(=O)N1CCc2c(nc([C@@H]3CCN(C(=O)[C@@H]4CCCO4)C3)[n-]c2=O)C1 ZINC000019573016 207137511 /nfs/dbraw/zinc/13/75/11/207137511.db2.gz RSYNZFGXNRVTJE-RISCZKNCSA-N -1 3 396.469 -0.418 40 0 GBABHM CS(=O)(=O)N1CCc2c(nc([C@H]3CCN(C(=O)[C@@H]4CCCO4)C3)[n-]c2=O)C1 ZINC000019573020 207138383 /nfs/dbraw/zinc/13/83/83/207138383.db2.gz RSYNZFGXNRVTJE-FZMZJTMJSA-N -1 3 396.469 -0.418 40 0 GBABHM COCCC(=O)N1CCC(c2nc3c(c(=O)[n-]2)CN(S(C)(=O)=O)CC3)CC1 ZINC000019593112 210276145 /nfs/dbraw/zinc/27/61/45/210276145.db2.gz JLCUMOKPPDPVGF-UHFFFAOYSA-N -1 3 398.485 -0.170 40 0 GBABHM CCc1cc(C(=O)N[C@@H](C)CN2CCOCC2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019714564 571036132 /nfs/dbraw/zinc/03/61/32/571036132.db2.gz ZCUZEILDPQIFOX-NSHDSACASA-N -1 3 375.429 -0.365 40 0 GBABHM CCc1cc(C(=O)N[C@H](C)CN2CCOCC2)c2c(=O)[n-]c(=O)n(C)c2n1 ZINC000019714565 210286118 /nfs/dbraw/zinc/28/61/18/210286118.db2.gz ZCUZEILDPQIFOX-LLVKDONJSA-N -1 3 375.429 -0.365 40 0 GBABHM O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c([O-])c21 ZINC000031155317 206083966 /nfs/dbraw/zinc/08/39/66/206083966.db2.gz SGQJDTLFQCDZGS-UQEKQVNISA-N -1 3 378.333 -0.606 40 0 biogenic,in-vitro GBABHM CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)O[C@@H]1n1cnc2c1nc[n-]c2=O ZINC000035147215 570549880 /nfs/dbraw/zinc/54/98/80/570549880.db2.gz NPIUPLUERZMHAJ-FDRIWYBQSA-N -1 3 380.313 -0.599 40 0 GBABHM CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](n2cnc3c2nc[n-]c3=O)O[C@H]1OC(C)=O ZINC000035147217 570549643 /nfs/dbraw/zinc/54/96/43/570549643.db2.gz NPIUPLUERZMHAJ-HKCMKHECSA-N -1 3 380.313 -0.599 40 0 GBABHM CC(=O)O[C@H]1[C@H](OC(C)=O)O[C@H](n2cnc3c2nc[n-]c3=O)[C@H]1OC(C)=O ZINC000035147219 221812866 /nfs/dbraw/zinc/81/28/66/221812866.db2.gz NPIUPLUERZMHAJ-IDTSFGKNSA-N -1 3 380.313 -0.599 40 0 GBABHM CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)[O-] ZINC000095535615 208231569 /nfs/dbraw/zinc/23/15/69/208231569.db2.gz KQRHTCDQWJLLME-XDQVBPFNSA-N -1 3 386.493 -0.015 40 0 GBABHM CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)[O-] ZINC000095535616 208231558 /nfs/dbraw/zinc/23/15/58/208231558.db2.gz KQRHTCDQWJLLME-IGQOVBAYSA-N -1 3 386.493 -0.015 40 0 GBABHM CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CC1 ZINC000100778243 570710960 /nfs/dbraw/zinc/71/09/60/570710960.db2.gz CMQGJWCUDPASHH-PEBLQZBPSA-N -1 3 389.518 -0.060 40 0 GBABHM CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)CC1 ZINC000100778245 570710895 /nfs/dbraw/zinc/71/08/95/570710895.db2.gz CMQGJWCUDPASHH-PDWCTOEPSA-N -1 3 389.518 -0.060 40 0 GBABHM CC(C)C[C@@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])CC1 ZINC000100781833 570710941 /nfs/dbraw/zinc/71/09/41/570710941.db2.gz ORHRZVWVGCIKGA-XJFOESAGSA-N -1 3 384.477 -0.273 40 0 GBABHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@@]1(COc2cnccn2)C[C@@H](O)[C@@H](O)C1 ZINC000107430576 560044946 /nfs/dbraw/zinc/04/49/46/560044946.db2.gz BZQBQIMFYFPUSU-YWVIFJGQSA-N -1 3 398.441 -0.059 40 0 biogenic,in-vitro GBABHM COCCOC[C@]1(C[N-]S(=O)(=O)c2c(C)noc2C)C[C@@H](O)[C@@H](O)C1 ZINC000107430682 530159060 /nfs/dbraw/zinc/15/90/60/530159060.db2.gz DYROFVJHUQWOPT-AGGWBTHJSA-N -1 3 378.447 -0.265 40 0 biogenic,in-vitro GBABHM O=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000169684215 570904643 /nfs/dbraw/zinc/90/46/43/570904643.db2.gz JSHQXLPAMKLQOA-LTFPLMDUSA-N -1 3 390.388 -0.004 40 0 GBABHM O=C(Cc1ccccc1)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000169684216 570904736 /nfs/dbraw/zinc/90/47/36/570904736.db2.gz JSHQXLPAMKLQOA-UEDWAMCQSA-N -1 3 390.388 -0.004 40 0 GBABHM O=C(Cc1cscn1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000170621346 570788870 /nfs/dbraw/zinc/78/88/70/570788870.db2.gz QXHCFKVYFYKRHR-OVYGPGRDSA-N -1 3 397.405 -0.547 40 0 GBABHM O=C(Cc1cscn1)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000170621347 570788849 /nfs/dbraw/zinc/78/88/49/570788849.db2.gz QXHCFKVYFYKRHR-MTSZKFMLSA-N -1 3 397.405 -0.547 40 0 GBABHM O=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1[O-] ZINC000238900751 570679783 /nfs/dbraw/zinc/67/97/83/570679783.db2.gz JSHQXLPAMKLQOA-JAZQRGJZSA-N -1 3 390.388 -0.004 40 0 GBABHM O=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1[O-] ZINC000238900752 209018104 /nfs/dbraw/zinc/01/81/04/209018104.db2.gz JSHQXLPAMKLQOA-LCWAXJCOSA-N -1 3 390.388 -0.004 40 0 GBABHM O=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000238900753 209018307 /nfs/dbraw/zinc/01/83/07/209018307.db2.gz JSHQXLPAMKLQOA-UJMXGEILSA-N -1 3 390.388 -0.004 40 0 GBABHM O=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1[O-] ZINC000238900754 570680054 /nfs/dbraw/zinc/68/00/54/570680054.db2.gz JSHQXLPAMKLQOA-USYVTKNRSA-N -1 3 390.388 -0.004 40 0 GBABHM O=C(Cc1cscn1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1[O-] ZINC000238924092 209017856 /nfs/dbraw/zinc/01/78/56/209017856.db2.gz QXHCFKVYFYKRHR-BPKGMFCQSA-N -1 3 397.405 -0.547 40 0 GBABHM O=C(Cc1cscn1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1[O-] ZINC000238924093 206125261 /nfs/dbraw/zinc/12/52/61/206125261.db2.gz QXHCFKVYFYKRHR-DRRXZNNHSA-N -1 3 397.405 -0.547 40 0 GBABHM O=C(Cc1cscn1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1[O-] ZINC000238924094 570679907 /nfs/dbraw/zinc/67/99/07/570679907.db2.gz QXHCFKVYFYKRHR-JSRQGNBESA-N -1 3 397.405 -0.547 40 0 GBABHM O=C(Cc1cscn1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1[O-] ZINC000238924095 570679991 /nfs/dbraw/zinc/67/99/91/570679991.db2.gz QXHCFKVYFYKRHR-ZHCJQAHYSA-N -1 3 397.405 -0.547 40 0 GBABHM C[C@@]1(O)CCN(C(=O)[C@@H](N)CCC(=O)[O-])C[C@H]1n1cnc2c1ncnc2N ZINC000257212404 209054868 /nfs/dbraw/zinc/05/48/68/209054868.db2.gz CDGSPUKBMZTSGQ-YNHOBRIKSA-N -1 3 377.405 -0.875 40 0 GBABHM CN(CC1(O)CCN(c2nccn3cccc23)CC1)C(=O)[C@@H](N)CC(=O)[O-] ZINC000257217558 209057119 /nfs/dbraw/zinc/05/71/19/209057119.db2.gz CZMBMWZQAIOKJL-ZDUSSCGKSA-N -1 3 375.429 -0.074 40 0 GBABHM CN(CC1(O)CCN(c2cccc3nccn32)CC1)C(=O)[C@@H](N)CC(=O)[O-] ZINC000257224917 570763512 /nfs/dbraw/zinc/76/35/12/570763512.db2.gz FDYAJXYZHJWIOH-ZDUSSCGKSA-N -1 3 375.429 -0.074 40 0 GBABHM O=C(CNC(=O)c1cncc([O-])c1)N1CCC[C@@](O)(CN2CCOCC2)CC1 ZINC000257241058 570768356 /nfs/dbraw/zinc/76/83/56/570768356.db2.gz HWKUUHPOMUEIKE-IBGZPJMESA-N -1 3 392.456 -0.407 40 0 GBABHM O=C(CNC(=O)c1cncc([O-])c1)N1CCC[C@](O)(CN2CCOCC2)CC1 ZINC000257241059 570768394 /nfs/dbraw/zinc/76/83/94/570768394.db2.gz HWKUUHPOMUEIKE-LJQANCHMSA-N -1 3 392.456 -0.407 40 0 GBABHM O=C(NC[C@@]1(O)CCN(Cc2c[nH]c(=O)[n-]c2=O)C[C@@H]1O)c1cscn1 ZINC000257246401 209059014 /nfs/dbraw/zinc/05/90/14/209059014.db2.gz ITZDSNXAVZTUQQ-NHYWBVRUSA-N -1 3 381.414 -0.928 40 0 GBABHM Cc1ncccc1C(=O)N[C@@H]1CC[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](O)[C@@H]1O ZINC000257248710 212011428 /nfs/dbraw/zinc/01/14/28/212011428.db2.gz JEVUAERJBGDSFA-AAVRWANBSA-N -1 3 378.360 -0.353 40 0 GBABHM O=C(CN1CC(=O)[N-]C1=O)N1CCC([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)CC1 ZINC000257254995 206168542 /nfs/dbraw/zinc/16/85/42/206168542.db2.gz KFRIUKVLBCYXQM-CQDKDKBSSA-N -1 3 379.417 -0.789 40 0 GBABHM O=C(NC[C@@]1(O)COCCN(C(=O)c2ccc3n[n-]nc3c2)C1)c1ccccn1 ZINC000257261391 206168282 /nfs/dbraw/zinc/16/82/82/206168282.db2.gz LHCUBJUSHHQVNX-IBGZPJMESA-N -1 3 396.407 -0.014 40 0 GBABHM O=C(NC[C@]1(O)COCCN(C(=O)c2ccc3n[n-]nc3c2)C1)c1ccccn1 ZINC000257261392 206167893 /nfs/dbraw/zinc/16/78/93/206167893.db2.gz LHCUBJUSHHQVNX-LJQANCHMSA-N -1 3 396.407 -0.014 40 0 GBABHM COc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(=O)[n-]c3=O)[C@@H](O)[C@@H]2O)cc1 ZINC000257287304 570775926 /nfs/dbraw/zinc/77/59/26/570775926.db2.gz PPJNFMYRIQALEF-KBUPBQIOSA-N -1 3 393.371 -0.048 40 0 GBABHM CC(C)n1ccc(C(=O)N[C@@H]2CC[C@@H](n3cc(F)c(=O)[n-]c3=O)[C@@H](O)[C@@H]2O)n1 ZINC000257290307 206172477 /nfs/dbraw/zinc/17/24/77/206172477.db2.gz QCIPAZIBFIPSMA-FMKGYKFTSA-N -1 3 395.391 -0.279 40 0 GBABHM CN1CCN(C[C@@H]2OC[C@H]([N-]S(=O)(=O)c3ccc(F)cc3F)[C@H]2O)CC1 ZINC000514289617 560032233 /nfs/dbraw/zinc/03/22/33/560032233.db2.gz WTSSIGNBPIFXPC-OFQRWUPVSA-N -1 3 391.440 -0.381 40 0 biogenic,in-vitro GBABHM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCN)[C@@H]1CCS(=O)(=O)C1 ZINC000575424923 530301074 /nfs/dbraw/zinc/30/10/74/530301074.db2.gz CHKDJEWWESNSOM-GFCCVEGCSA-N -1 3 376.456 -0.170 40 0 GBABHM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CCN)[C@H]1CCS(=O)(=O)C1 ZINC000575424924 530300995 /nfs/dbraw/zinc/30/09/95/530300995.db2.gz CHKDJEWWESNSOM-LBPRGKRZSA-N -1 3 376.456 -0.170 40 0 GBABHM