smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])N[N-]C(=O)C(F)(F)c1ccccc1F ZINC000834250868 605999675 /nfs/dbraw/zinc/99/96/75/605999675.db2.gz NUYQLZDMJLWSNQ-UHFFFAOYSA-N -2 0 248.160 1.216 20 50 BDGDRL CN(N=Cc1cc(F)c([O-])c(F)c1)C(=O)[O-] ZINC000828434876 603857296 /nfs/dbraw/zinc/85/72/96/603857296.db2.gz PLEYNICWPZSUDY-UHFFFAOYSA-N -2 0 230.170 1.614 20 50 BDGDRL CC(=NNC(=O)[O-])c1cc([N+](=O)[O-])ccc1[O-] ZINC000833384386 604664986 /nfs/dbraw/zinc/66/49/86/604664986.db2.gz IFKKGPFBTZSOCV-UHFFFAOYSA-N -2 0 239.187 1.292 20 50 BDGDRL CC(=NNC(=O)[O-])c1ccc(C(=O)[O-])c(F)c1 ZINC000833385288 605201047 /nfs/dbraw/zinc/20/10/47/605201047.db2.gz VCCFFDNWYLZKEM-UHFFFAOYSA-N -2 0 240.190 1.516 20 50 BDGDRL Cc1cc2cc(C(=O)[N-]NC(=O)[O-])oc2cc1C ZINC000830143945 603216687 /nfs/dbraw/zinc/21/66/87/603216687.db2.gz RHDMRSUIBIVDMQ-UHFFFAOYSA-N -2 0 248.238 1.962 20 50 BDGDRL N#C/C(=C\c1cccc(C(=O)[O-])c1)C(=O)[O-] ZINC000821320293 955498853 /nfs/dbraw/zinc/49/88/53/955498853.db2.gz KYXCYTPTJSFCFE-WEVVVXLNSA-N -2 0 217.180 1.376 20 50 BDGDRL CCC(CC)n1ccc(C(=O)[N-]NC(=O)[O-])n1 ZINC000826575482 605203191 /nfs/dbraw/zinc/20/31/91/605203191.db2.gz IYJNDWIBGUKUOV-UHFFFAOYSA-N -2 0 240.263 1.157 20 50 BDGDRL O=C([O-])NN=Cc1ccc(C(=O)[O-])cc1Cl ZINC000834251408 606079631 /nfs/dbraw/zinc/07/96/31/606079631.db2.gz VAJLYJCIQWSQDT-UHFFFAOYSA-N -2 0 242.618 1.640 20 50 BDGDRL CCC(=NNC(=O)[O-])c1ccc(C(=O)[O-])cc1 ZINC000828549767 602097567 /nfs/dbraw/zinc/09/75/67/602097567.db2.gz PYLPYSQKFRGHJA-UHFFFAOYSA-N -2 0 236.227 1.767 20 50 BDGDRL O=C([O-])NN=Cc1cc(C(=O)[O-])cs1 ZINC000834250688 606046636 /nfs/dbraw/zinc/04/66/36/606046636.db2.gz MORYRTCOECGTSK-UHFFFAOYSA-N -2 0 214.202 1.048 20 50 BDGDRL CC(C)(C)c1ncsc1C(=O)[N-]NC(=O)[O-] ZINC000823870433 604057419 /nfs/dbraw/zinc/05/74/19/604057419.db2.gz XUKNYXRMJQUHFQ-UHFFFAOYSA-N -2 0 243.288 1.353 20 50 BDGDRL O=C([O-])N[N-]C(=O)c1nc2ccccc2s1 ZINC000834251810 605363266 /nfs/dbraw/zinc/36/32/66/605363266.db2.gz VHFWKCHVAGEHRO-UHFFFAOYSA-N -2 0 237.240 1.209 20 50 BDGDRL N#C/C(=C/c1cc(F)c([O-])c(F)c1)C(=O)[O-] ZINC000390235729 972271715 /nfs/dbraw/zinc/27/17/15/972271715.db2.gz FZNWFDSJATVEKB-BHQIHCQQSA-N -2 0 225.150 1.662 20 50 BDGDRL O=C([O-])NN=Cc1cc(F)c([O-])c(F)c1 ZINC000832744668 603857290 /nfs/dbraw/zinc/85/72/90/603857290.db2.gz NEPZVUJAXOXAPT-UHFFFAOYSA-N -2 0 216.143 1.272 20 50 BDGDRL N#C/C(=C\c1ccccc1OCC(=O)[O-])C(=O)[O-] ZINC000013362688 957039310 /nfs/dbraw/zinc/03/93/10/957039310.db2.gz NXLCUFMHTWTVIK-WEVVVXLNSA-N -2 0 247.206 1.142 20 50 BDGDRL Cc1noc(C(C)C)c1C(=O)[N-]NC(=O)[O-] ZINC000738386292 978532007 /nfs/dbraw/zinc/53/20/07/978532007.db2.gz RNDQLGLFSAJDOB-UHFFFAOYSA-N -2 0 227.220 1.019 20 50 BDGDRL N#C/C(=C\c1cc([O-])ccc1[N+](=O)[O-])C(=O)[O-] ZINC000833064507 979076750 /nfs/dbraw/zinc/07/67/50/979076750.db2.gz RXHVYMNLABCIKU-XVNBXDOJSA-N -2 0 234.167 1.292 20 50 BDGDRL N#C/C(=C/c1cccc(C(=O)[O-])c1)C(=O)[O-] ZINC000821320288 955498336 /nfs/dbraw/zinc/49/83/36/955498336.db2.gz KYXCYTPTJSFCFE-UITAMQMPSA-N -2 0 217.180 1.376 20 50 BDGDRL N#C/C(=C\c1cc(F)c([O-])c(F)c1)C(=O)[O-] ZINC000390235730 972271552 /nfs/dbraw/zinc/27/15/52/972271552.db2.gz FZNWFDSJATVEKB-LZCJLJQNSA-N -2 0 225.150 1.662 20 50 BDGDRL O=C([O-])N[N-]C(=O)c1ncccc1C(F)(F)F ZINC000834251326 605699966 /nfs/dbraw/zinc/69/99/66/605699966.db2.gz NMILLDAUWMYKRH-UHFFFAOYSA-N -2 0 249.148 1.013 20 50 BDGDRL N#C/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-] ZINC000023738178 957157848 /nfs/dbraw/zinc/15/78/48/957157848.db2.gz HKRLULHSZINWBR-XVNBXDOJSA-N -2 0 234.167 1.292 20 50 BDGDRL N#C/C(=C/c1ccccc1OCC(=O)[O-])C(=O)[O-] ZINC000208037738 959666969 /nfs/dbraw/zinc/66/69/69/959666969.db2.gz NXLCUFMHTWTVIK-UITAMQMPSA-N -2 0 247.206 1.142 20 50 BDGDRL CC(=NNC(=O)[O-])c1cccc(C(=O)[O-])c1 ZINC000823533743 604671461 /nfs/dbraw/zinc/67/14/61/604671461.db2.gz UXHDVEKGEQXDPN-UHFFFAOYSA-N -2 0 222.200 1.376 20 50 BDGDRL Cc1ccc(C(F)(F)C(=O)[N-]NC(=O)[O-])cc1 ZINC000833905052 605772281 /nfs/dbraw/zinc/77/22/81/605772281.db2.gz OBAOCONQKIJUQF-UHFFFAOYSA-N -2 0 244.197 1.386 20 50 BDGDRL CN(N=Cc1cccc(Cl)c1[O-])C(=O)[O-] ZINC000828434526 603877814 /nfs/dbraw/zinc/87/78/14/603877814.db2.gz DFDYGUMEJUNBAA-UHFFFAOYSA-N -2 0 228.635 1.989 20 50 BDGDRL O=C([O-])NNC(=O)c1cc(F)cc(Cl)c1[O-] ZINC000832748042 605526074 /nfs/dbraw/zinc/52/60/74/605526074.db2.gz BYGMCSFWSSTDGM-UHFFFAOYSA-N -2 0 248.597 1.097 20 50 BDGDRL CN(N=Cc1cc([O-])ccc1[N+](=O)[O-])C(=O)[O-] ZINC000828434396 603493823 /nfs/dbraw/zinc/49/38/23/603493823.db2.gz ATYWXLDTODNDRZ-UHFFFAOYSA-N -2 0 239.187 1.244 20 50 BDGDRL N#C/C(=C\c1cccc(OCC(=O)[O-])c1)C(=O)[O-] ZINC000733305209 978301170 /nfs/dbraw/zinc/30/11/70/978301170.db2.gz YTSBHNJBZHLZTQ-RUDMXATFSA-N -2 0 247.206 1.142 20 50 BDGDRL CC(C)c1ncc(C(=O)[N-]NC(=O)[O-])s1 ZINC000824496174 605564451 /nfs/dbraw/zinc/56/44/51/605564451.db2.gz UTWLQQXEJLHPSR-UHFFFAOYSA-N -2 0 229.261 1.179 20 50 BDGDRL N#C/C(=C/c1cc([O-])ccc1[N+](=O)[O-])C(=O)[O-] ZINC000833064500 979076730 /nfs/dbraw/zinc/07/67/30/979076730.db2.gz RXHVYMNLABCIKU-CLTKARDFSA-N -2 0 234.167 1.292 20 50 BDGDRL CCc1oc(C(=O)[N-]NC(=O)[O-])cc1C ZINC000827682117 604417953 /nfs/dbraw/zinc/41/79/53/604417953.db2.gz VBNDMMRRKNYTGY-UHFFFAOYSA-N -2 0 212.205 1.063 20 50 BDGDRL CC(=NNC(=O)[O-])c1ccc([O-])c([N+](=O)[O-])c1 ZINC000833384884 604989268 /nfs/dbraw/zinc/98/92/68/604989268.db2.gz OTWMFOLLKRTFCZ-UHFFFAOYSA-N -2 0 239.187 1.292 20 50 BDGDRL N#C/C(=C/c1cccc(OCC(=O)[O-])c1)C(=O)[O-] ZINC000733305213 978300846 /nfs/dbraw/zinc/30/08/46/978300846.db2.gz YTSBHNJBZHLZTQ-WTKPLQERSA-N -2 0 247.206 1.142 20 50 BDGDRL N#C/C(=C/c1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-] ZINC000209250061 959673458 /nfs/dbraw/zinc/67/34/58/959673458.db2.gz HKRLULHSZINWBR-CLTKARDFSA-N -2 0 234.167 1.292 20 50 BDGDRL CC(=NNC(=O)[O-])c1ccccc1C(=O)[O-] ZINC000823532418 603805915 /nfs/dbraw/zinc/80/59/15/603805915.db2.gz JVQKUZFANCBOQO-UHFFFAOYSA-N -2 0 222.200 1.376 20 50 BDGDRL O=C([O-])NN=Cc1cc(Cl)cc(F)c1[O-] ZINC000834251341 605492999 /nfs/dbraw/zinc/49/29/99/605492999.db2.gz UDFOIZSKNHSQPH-UHFFFAOYSA-N -2 0 232.598 1.786 20 50 BDGDRL N#C/C(=C/c1ccc(C(=O)[O-])cc1)C(=O)[O-] ZINC000098035347 949207997 /nfs/dbraw/zinc/20/79/97/949207997.db2.gz NSPVKWWJNGGXPA-UITAMQMPSA-N -2 0 217.180 1.376 20 50 BDGDRL CC(=NNC(=O)[O-])c1cc(C(=O)[O-])ccc1O ZINC000823533379 603806059 /nfs/dbraw/zinc/80/60/59/603806059.db2.gz RQANJSHIMRWFDL-UHFFFAOYSA-N -2 0 238.199 1.082 20 50 BDGDRL CCc1cc(C(=O)[N-]NC(=O)[O-])oc1CC ZINC000827556545 605245670 /nfs/dbraw/zinc/24/56/70/605245670.db2.gz LRNHRHBWKMTDFD-UHFFFAOYSA-N -2 0 226.232 1.317 20 50 BDGDRL