smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NCc1ccc(O)c(O)c1)c1ccc(Cl)s1 ZINC000035253648 172083123 /nfs/dbraw/zinc/08/31/23/172083123.db2.gz UQKBBSPBSZCOML-MRVPVSSYSA-N 0 1 283.780 3.664 10 10 CHCEMN COc1ccc(CN[C@H]2CCOc3ccccc32)cc1C ZINC000035052672 260006403 /nfs/dbraw/zinc/00/64/03/260006403.db2.gz MNTZCOOKARSQAT-INIZCTEOSA-N 0 1 283.371 3.617 10 10 CHCEMN C[C@@H]([NH2+][C@@H](C)c1ccc2ccccc2c1[O-])[C@@H]1CCCO1 ZINC000020206527 171071213 /nfs/dbraw/zinc/07/12/13/171071213.db2.gz IYXWHRKYNRBXCJ-AHIWAGSCSA-N 0 1 285.387 3.764 10 10 CHCEMN CC[C@H]([NH2+]C(C)C)c1cc(Br)ccc1[O-] ZINC000019880730 170908004 /nfs/dbraw/zinc/90/80/04/170908004.db2.gz LBLMPGFRCCKRCS-NSHDSACASA-N 0 1 272.186 3.604 10 10 CHCEMN C[C@@H](NCc1ccc(O)c(O)c1)c1ccc(Cl)cc1 ZINC000020121891 171000909 /nfs/dbraw/zinc/00/09/09/171000909.db2.gz QIKBATWFULERRB-SNVBAGLBSA-N 0 1 277.751 3.602 10 10 CHCEMN CN(C)c1ccc(C=Cc2cc(C(F)(F)F)[nH]n2)cc1 ZINC000043463915 175052595 /nfs/dbraw/zinc/05/25/95/175052595.db2.gz HPOZLIYSTVUSEY-ZZXKWVIFSA-N 0 1 281.281 3.665 10 10 CHCEMN [O-]c1ccc2ccccc2c1C[NH2+]C1CCSCC1 ZINC000134414044 334089966 /nfs/dbraw/zinc/08/99/66/334089966.db2.gz HRJVPAZKMALPGJ-UHFFFAOYSA-N 0 1 273.401 3.531 10 10 CHCEMN Cc1ccc(O)c(CN2CCCC[C@@H]2c2nccs2)c1 ZINC000127715779 525343744 /nfs/dbraw/zinc/34/37/44/525343744.db2.gz GZCXHTKCSBQYTF-CQSZACIVSA-N 0 1 288.416 3.884 10 10 CHCEMN Cc1ccc2nc(SCc3ccc(N)cc3)[nH]c2c1 ZINC000020396398 171180708 /nfs/dbraw/zinc/18/07/08/171180708.db2.gz IPYSBIPQSOEBOI-UHFFFAOYSA-N 0 1 269.373 3.746 10 10 CHCEMN CC[C@@H](c1ccccc1[O-])[N@@H+]1CCCC[C@@H](COC)C1 ZINC000377630558 329021975 /nfs/dbraw/zinc/02/19/75/329021975.db2.gz UWSVAWXCPXSZPK-ZBFHGGJFSA-N 0 1 277.408 3.592 10 10 CHCEMN CC[C@@H](c1ccccc1[O-])[N@H+]1CCCC[C@@H](COC)C1 ZINC000377630558 329021976 /nfs/dbraw/zinc/02/19/76/329021976.db2.gz UWSVAWXCPXSZPK-ZBFHGGJFSA-N 0 1 277.408 3.592 10 10 CHCEMN C[C@H]([NH2+][C@@H]1[C@@H]2CCO[C@H]2C1(C)C)c1cc(Cl)ccc1[O-] ZINC000248495004 329894609 /nfs/dbraw/zinc/89/46/09/329894609.db2.gz KQRHFUGRCSJOEH-YZENIEGJSA-N 0 1 295.810 3.510 10 10 CHCEMN C[C@H](NCc1ccco1)c1ccc(N2CCCC2)c(F)c1 ZINC000020550929 570408407 /nfs/dbraw/zinc/40/84/07/570408407.db2.gz QUEUZDSQYGJINY-ZDUSSCGKSA-N 0 1 288.366 3.870 10 10 CHCEMN C[C@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1cccs1 ZINC000020148385 171036205 /nfs/dbraw/zinc/03/62/05/171036205.db2.gz ISUJSCOHGTYEHO-VIFPVBQESA-N 0 1 267.781 3.958 10 10 CHCEMN COc1ccc(CN[C@@H]2CCOc3ccccc32)cc1C ZINC000035052671 260006376 /nfs/dbraw/zinc/00/63/76/260006376.db2.gz MNTZCOOKARSQAT-MRXNPFEDSA-N 0 1 283.371 3.617 10 10 CHCEMN CC[C@@H](C)[N@@H+](CC)Cc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000037323284 173123131 /nfs/dbraw/zinc/12/31/31/173123131.db2.gz HVKSXNVDTFSOOT-SNVBAGLBSA-N 0 1 283.799 3.869 10 10 CHCEMN C[C@H]([NH2+][C@@H]1C[C@@H]2OCCC[C@@H]12)c1ccc2ccccc2c1[O-] ZINC000251940275 329936957 /nfs/dbraw/zinc/93/69/57/329936957.db2.gz UPKDKLZLLUWRCC-BIMQEMHKSA-N 0 1 297.398 3.764 10 10 CHCEMN CCCC(=O)Nc1ccc([O-])c([C@H](C)[NH2+][C@H](C)CC)c1 ZINC000019882642 170908028 /nfs/dbraw/zinc/90/80/28/170908028.db2.gz LIKANVBNBJEYOQ-NEPJUHHUSA-N 0 1 278.396 3.580 10 10 CHCEMN [NH3+][C@H](c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1[O-] ZINC000032098981 171696463 /nfs/dbraw/zinc/69/64/63/171696463.db2.gz JDSGKWNUQQREKT-MRXNPFEDSA-N 0 1 294.310 3.502 10 10 CHCEMN CC[C@H](C)C[N@@H+](C)Cc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000037323360 173123443 /nfs/dbraw/zinc/12/34/43/173123443.db2.gz QWZAQCGJDGLVKZ-JTQLQIEISA-N 0 1 283.799 3.726 10 10 CHCEMN Cc1ccc(O)c(CN2CCCC[C@H]2c2nccs2)c1 ZINC000127715964 525343786 /nfs/dbraw/zinc/34/37/86/525343786.db2.gz GZCXHTKCSBQYTF-AWEZNQCLSA-N 0 1 288.416 3.884 10 10 CHCEMN C[C@H]([NH2+][C@@H]1CCC[C@@H]2OCC[C@@H]21)c1cc(Cl)ccc1[O-] ZINC000248479758 329894463 /nfs/dbraw/zinc/89/44/63/329894463.db2.gz AASAGWINFRAWIS-SFXCNKRSSA-N 0 1 295.810 3.654 10 10 CHCEMN C[C@@H](N[C@@H](C)c1ccco1)c1ccc(N(C)C)cc1 ZINC000037260244 173070050 /nfs/dbraw/zinc/07/00/50/173070050.db2.gz NNUCCEKJBPLBRU-OLZOCXBDSA-N 0 1 258.365 3.757 10 10 CHCEMN C[C@H](N[C@@H](C)c1ccc(N(C)C)cc1)c1ccco1 ZINC000037260242 173070095 /nfs/dbraw/zinc/07/00/95/173070095.db2.gz NNUCCEKJBPLBRU-STQMWFEESA-N 0 1 258.365 3.757 10 10 CHCEMN CC[C@@H](C)C[N@@H+](C)Cc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000037323358 173122992 /nfs/dbraw/zinc/12/29/92/173122992.db2.gz QWZAQCGJDGLVKZ-SNVBAGLBSA-N 0 1 283.799 3.726 10 10 CHCEMN CC[C@H](C)[N@@H+](CC)Cc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000037323286 173123496 /nfs/dbraw/zinc/12/34/96/173123496.db2.gz HVKSXNVDTFSOOT-JTQLQIEISA-N 0 1 283.799 3.869 10 10 CHCEMN C[C@H]([NH2+][C@@H](C)[C@@H]1CCCO1)c1ccc2ccccc2c1[O-] ZINC000020206531 171071362 /nfs/dbraw/zinc/07/13/62/171071362.db2.gz IYXWHRKYNRBXCJ-DCGLDWPTSA-N 0 1 285.387 3.764 10 10 CHCEMN CC[C@H](c1ccccc1[O-])[N@@H+]1CCCC[C@@H](COC)C1 ZINC000377630550 329021881 /nfs/dbraw/zinc/02/18/81/329021881.db2.gz UWSVAWXCPXSZPK-GDBMZVCRSA-N 0 1 277.408 3.592 10 10 CHCEMN CC[C@H](c1ccccc1[O-])[N@H+]1CCCC[C@@H](COC)C1 ZINC000377630550 329021882 /nfs/dbraw/zinc/02/18/82/329021882.db2.gz UWSVAWXCPXSZPK-GDBMZVCRSA-N 0 1 277.408 3.592 10 10 CHCEMN CC[C@H]([NH2+][C@H](C)C1CC1)c1cc(Br)ccc1[O-] ZINC000035733201 172384852 /nfs/dbraw/zinc/38/48/52/172384852.db2.gz BCRSPFJSADGZKC-RNCFNFMXSA-N 0 1 298.224 3.994 10 10 CHCEMN COc1ccc(O)c([C@H](C)N[C@H](C)c2ncc(C)s2)c1 ZINC000123904559 327973736 /nfs/dbraw/zinc/97/37/36/327973736.db2.gz QTVXMCOUSOCIFR-WDEREUQCSA-N 0 1 292.404 3.578 10 10 CHCEMN COc1ccc(C(=S)C=C(O)c2ccccc2)cc1 ZINC000032106048 570381241 /nfs/dbraw/zinc/38/12/41/570381241.db2.gz WOHFKTZHLJGXIZ-UHFFFAOYSA-N 0 1 270.353 3.686 10 10 CHCEMN C[C@H](NCc1ccc(O)c(O)c1)c1ccc(Cl)cc1 ZINC000020121892 171001496 /nfs/dbraw/zinc/00/14/96/171001496.db2.gz QIKBATWFULERRB-JTQLQIEISA-N 0 1 277.751 3.602 10 10 CHCEMN C[C@H](NCc1ccc(O)c(O)c1)c1ccc(Cl)s1 ZINC000035253647 172083541 /nfs/dbraw/zinc/08/35/41/172083541.db2.gz UQKBBSPBSZCOML-QMMMGPOBSA-N 0 1 283.780 3.664 10 10 CHCEMN CC[C@@H]([NH2+][C@H](C)C1CC1)c1cc(Br)ccc1[O-] ZINC000035733202 172384908 /nfs/dbraw/zinc/38/49/08/172384908.db2.gz BCRSPFJSADGZKC-NOZJJQNGSA-N 0 1 298.224 3.994 10 10 CHCEMN CSC(C)(C)C[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000135383634 334128276 /nfs/dbraw/zinc/12/82/76/334128276.db2.gz NWOSUOQRRKOYOZ-UHFFFAOYSA-N 0 1 275.417 3.777 10 10 CHCEMN C[C@@H](NCc1ccc(O)c(O)c1)c1cccc(Cl)c1 ZINC000020124186 171006370 /nfs/dbraw/zinc/00/63/70/171006370.db2.gz QOBIVFMUHRWLAS-SNVBAGLBSA-N 0 1 277.751 3.602 10 10 CHCEMN C[C@@H](N[C@@H](C)c1ccc(N(C)C)cc1)c1ccco1 ZINC000037260246 173069812 /nfs/dbraw/zinc/06/98/12/173069812.db2.gz NNUCCEKJBPLBRU-QWHCGFSZSA-N 0 1 258.365 3.757 10 10 CHCEMN [O-]c1ccc(Cl)cc1C[NH2+][C@@H]1CCOc2ccccc21 ZINC000037074372 260066965 /nfs/dbraw/zinc/06/69/65/260066965.db2.gz POCUOUYKXOXGEN-CQSZACIVSA-N 0 1 289.762 3.659 10 10 CHCEMN [O-]c1ccc(Cl)cc1C[NH2+][C@H]1CCOc2ccccc21 ZINC000037074373 260066993 /nfs/dbraw/zinc/06/69/93/260066993.db2.gz POCUOUYKXOXGEN-AWEZNQCLSA-N 0 1 289.762 3.659 10 10 CHCEMN COc1ccc(O)c([C@@H](C)N[C@H](C)c2ncc(C)s2)c1 ZINC000123904980 327973603 /nfs/dbraw/zinc/97/36/03/327973603.db2.gz QTVXMCOUSOCIFR-GHMZBOCLSA-N 0 1 292.404 3.578 10 10 CHCEMN COc1ccc(O)c([C@@H](C)N[C@@H](C)c2ncc(C)s2)c1 ZINC000123905187 327973583 /nfs/dbraw/zinc/97/35/83/327973583.db2.gz QTVXMCOUSOCIFR-MNOVXSKESA-N 0 1 292.404 3.578 10 10 CHCEMN C[C@H](NCc1ccc(O)c(O)c1)c1cccc(Cl)c1 ZINC000020124187 171006490 /nfs/dbraw/zinc/00/64/90/171006490.db2.gz QOBIVFMUHRWLAS-JTQLQIEISA-N 0 1 277.751 3.602 10 10 CHCEMN CC[C@@H](c1ccccc1[O-])[N@@H+]1CCCC[C@H](COC)C1 ZINC000377630555 329021847 /nfs/dbraw/zinc/02/18/47/329021847.db2.gz UWSVAWXCPXSZPK-HOCLYGCPSA-N 0 1 277.408 3.592 10 10 CHCEMN CC[C@@H](c1ccccc1[O-])[N@H+]1CCCC[C@H](COC)C1 ZINC000377630555 329021848 /nfs/dbraw/zinc/02/18/48/329021848.db2.gz UWSVAWXCPXSZPK-HOCLYGCPSA-N 0 1 277.408 3.592 10 10 CHCEMN C[C@H]([NH2+][C@@H]1CCC[C@@H]2OCC[C@H]21)c1cc(Cl)ccc1[O-] ZINC000248479754 329894409 /nfs/dbraw/zinc/89/44/09/329894409.db2.gz AASAGWINFRAWIS-JPYFCXBMSA-N 0 1 295.810 3.654 10 10 CHCEMN CN(Cc1ccc(Cl)s1)Cc1ccc(N)cc1 ZINC000035360448 172151442 /nfs/dbraw/zinc/15/14/42/172151442.db2.gz TYNIVCLMBICQEG-UHFFFAOYSA-N 0 1 266.797 3.616 10 10 CHCEMN CC[C@@H]([NH2+][C@@H](C)C1CC1)c1cc(Br)ccc1[O-] ZINC000035733200 172384519 /nfs/dbraw/zinc/38/45/19/172384519.db2.gz BCRSPFJSADGZKC-TVQRCGJNSA-N 0 1 298.224 3.994 10 10 CHCEMN Cc1nc([C@@H]2CCCN2Cc2cccc(C)c2O)cs1 ZINC000189918625 1126936072 /nfs/dbraw/zinc/93/60/72/1126936072.db2.gz YVEATUNHHWHHQC-HNNXBMFYSA-N 0 1 288.416 3.803 10 10 CHCEMN Cc1nc([C@@H]2CCCN2Cc2cc(C)ccc2O)cs1 ZINC000189940961 1126936772 /nfs/dbraw/zinc/93/67/72/1126936772.db2.gz PCQJHBMVDRQZPB-HNNXBMFYSA-N 0 1 288.416 3.803 10 10 CHCEMN CC[NH+](CC)c1ccc(-n2c(C)cc(C(=O)[O-])c2C)cc1 ZINC000071643100 176239600 /nfs/dbraw/zinc/23/96/00/176239600.db2.gz HNPMAXMBNIXDCY-UHFFFAOYSA-N 0 1 286.375 3.639 10 10 CHCEMN COc1ccc(O)c([C@H](C)N[C@@H](C)c2ncc(C)s2)c1 ZINC000123904806 327973650 /nfs/dbraw/zinc/97/36/50/327973650.db2.gz QTVXMCOUSOCIFR-QWRGUYRKSA-N 0 1 292.404 3.578 10 10 CHCEMN CC[C@H](c1ccccc1[O-])[N@@H+]1CCCC[C@H](COC)C1 ZINC000377630552 329021920 /nfs/dbraw/zinc/02/19/20/329021920.db2.gz UWSVAWXCPXSZPK-GOEBONIOSA-N 0 1 277.408 3.592 10 10 CHCEMN CC[C@H](c1ccccc1[O-])[N@H+]1CCCC[C@H](COC)C1 ZINC000377630552 329021921 /nfs/dbraw/zinc/02/19/21/329021921.db2.gz UWSVAWXCPXSZPK-GOEBONIOSA-N 0 1 277.408 3.592 10 10 CHCEMN CCC(CC)[N@@H+](C)Cc1cc(Cl)cc(C(C)=O)c1[O-] ZINC000037328802 173129392 /nfs/dbraw/zinc/12/93/92/173129392.db2.gz VWSQEYCWGAFUKF-UHFFFAOYSA-N 0 1 283.799 3.869 10 10 CHCEMN C[C@@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1cccs1 ZINC000020148384 171036183 /nfs/dbraw/zinc/03/61/83/171036183.db2.gz ISUJSCOHGTYEHO-SECBINFHSA-N 0 1 267.781 3.958 10 10 CHCEMN CC[C@H]([NH2+][C@@H](C)C1CC1)c1cc(Br)ccc1[O-] ZINC000035733199 172384783 /nfs/dbraw/zinc/38/47/83/172384783.db2.gz BCRSPFJSADGZKC-ZANVPECISA-N 0 1 298.224 3.994 10 10 CHCEMN CC[N@H+](Cc1cc(Cl)cc(C(C)=O)c1[O-])CC(C)C ZINC000037323239 173123369 /nfs/dbraw/zinc/12/33/69/173123369.db2.gz KJVDOSHBUNMFCE-UHFFFAOYSA-N 0 1 283.799 3.726 10 10 CHCEMN [O-]c1ccc2ccccc2c1C[NH2+]CC1CCSCC1 ZINC000134611642 334097386 /nfs/dbraw/zinc/09/73/86/334097386.db2.gz KTGQMSFPAOLDGC-UHFFFAOYSA-N 0 1 287.428 3.778 10 10 CHCEMN C[C@H]([NH2+][C@@H]1C[C@H]2OCCC[C@H]12)c1ccc2ccccc2c1[O-] ZINC000187306177 329355150 /nfs/dbraw/zinc/35/51/50/329355150.db2.gz UPKDKLZLLUWRCC-FCRVUTKVSA-N 0 1 297.398 3.764 10 10 CHCEMN C[C@H]([NH2+][C@@H]1C[C@H]2OCCC[C@@H]12)c1ccc2ccccc2c1[O-] ZINC000251940280 329936945 /nfs/dbraw/zinc/93/69/45/329936945.db2.gz UPKDKLZLLUWRCC-DUOKCRBOSA-N 0 1 297.398 3.764 10 10 CHCEMN [O-]c1ccc2ccccc2c1C[NH2+]CCCC(F)(F)F ZINC000097988827 526355746 /nfs/dbraw/zinc/35/57/46/526355746.db2.gz DAQMJNHOZRUENA-UHFFFAOYSA-N 0 1 283.293 3.978 10 10 CHCEMN C[C@@H](N[C@H](C)c1ccc(N(C)C)cc1)c1ccco1 ZINC000037260248 173069769 /nfs/dbraw/zinc/06/97/69/173069769.db2.gz NNUCCEKJBPLBRU-CHWSQXEVSA-N 0 1 258.365 3.757 10 10 CHCEMN C[C@@H](NCc1ccco1)c1ccc(N2CCCC2)c(F)c1 ZINC000020550927 570408370 /nfs/dbraw/zinc/40/83/70/570408370.db2.gz QUEUZDSQYGJINY-CYBMUJFWSA-N 0 1 288.366 3.870 10 10 CHCEMN