smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)ccc1N=Nc1nc[n-]c1[N+](=O)[O-] ZINC000004817935 178199324 /nfs/dbraw/zinc/19/93/24/178199324.db2.gz DZUXBQZIQBUBHM-BUHFOSPRSA-N -1 3 247.214 2.747 50 10 BFCAHM CON(C)Cc1c([O-])ccc2ccccc21 ZINC000072602311 384067971 /nfs/dbraw/zinc/06/79/71/384067971.db2.gz NWBPVAPGZTWCDS-UHFFFAOYSA-N -1 3 217.268 2.539 50 10 BFCAHM C=C1N[N-]C(=O)C1=NNc1ccccc1OC ZINC000100101504 175315942 /nfs/dbraw/zinc/31/59/42/175315942.db2.gz NRCCLBAIQUIZDX-BUHFOSPRSA-N -1 3 232.243 2.848 50 10 BFCAHM C=C1N=NC([O-])=C1NNc1ccccc1OC ZINC000100101504 175315944 /nfs/dbraw/zinc/31/59/44/175315944.db2.gz NRCCLBAIQUIZDX-BUHFOSPRSA-N -1 3 232.243 2.848 50 10 BFCAHM [O-]c1cc(Cl)cc(Br)c1O ZINC000091297208 183258637 /nfs/dbraw/zinc/25/86/37/183258637.db2.gz CZDVOQBFSGTTEI-UHFFFAOYSA-N -1 3 223.453 2.514 50 10 BFCAHM O=C1c2ccccc2-c2[n-]c(=O)c3ccccc3c21 ZINC000028822014 384660810 /nfs/dbraw/zinc/66/08/10/384660810.db2.gz DGSVRLKKYZDLNB-UHFFFAOYSA-N -1 3 247.253 2.740 50 10 biogenic BFCAHM [N-]=[N+]=NC=C([O-])c1c[nH]c2ccccc12 ZINC000108412721 187208465 /nfs/dbraw/zinc/20/84/65/187208465.db2.gz RVGGCQYJQDRSGG-UHFFFAOYSA-N -1 3 200.201 2.661 50 10 BFCAHM CC(=O)c1ccc([O-])c(CN2CCCCC2)c1 ZINC000020268105 342979710 /nfs/dbraw/zinc/97/97/10/342979710.db2.gz GHFAMDMJBIXKPC-UHFFFAOYSA-N -1 3 233.311 2.581 50 10 BFCAHM Cc1c(C([O-])=CN=[N+]=[N-])c2ccccc2n1C ZINC000252499588 385651226 /nfs/dbraw/zinc/65/12/26/385651226.db2.gz SBVWRAIVDXGTMN-UHFFFAOYSA-N -1 3 228.255 2.980 50 10 BFCAHM CC(C)(C)OC(=O)NCc1cc(F)ccc1[O-] ZINC000261493395 534892451 /nfs/dbraw/zinc/89/24/51/534892451.db2.gz AGINBRUSUWGZLC-UHFFFAOYSA-N -1 3 241.262 2.556 50 10 BFCAHM [O-]c1ccc(Cl)cc1CNCc1ccccn1 ZINC000004677106 183274028 /nfs/dbraw/zinc/27/40/28/183274028.db2.gz VHMYBSHHJAHTSQ-UHFFFAOYSA-N -1 3 248.713 2.730 50 10 BFCAHM CN(C)Cc1cc(Cl)cc(Cl)c1[O-] ZINC000031614398 343221596 /nfs/dbraw/zinc/22/15/96/343221596.db2.gz MHXBUQBHTYREBE-UHFFFAOYSA-N -1 3 220.099 2.761 50 10 BFCAHM COc1ccc2ccc([O-])c(CN(C)OC)c2c1 ZINC000026606977 175225852 /nfs/dbraw/zinc/22/58/52/175225852.db2.gz AKLCHZZCECGINT-UHFFFAOYSA-N -1 3 247.294 2.547 50 10 BFCAHM [O-]c1ccccc1C1=NN[C@H](c2ccccc2)C1 ZINC000000548389 183301499 /nfs/dbraw/zinc/30/14/99/183301499.db2.gz DEVPCIVVKIDHMZ-ZDUSSCGKSA-N -1 3 238.290 2.831 50 10 BFCAHM [O-]c1ccccc1[C@@H]1CC(c2ccccc2)=NN1 ZINC000003866158 342738455 /nfs/dbraw/zinc/73/84/55/342738455.db2.gz GXXCWDUSIIIOAY-AWEZNQCLSA-N -1 3 238.290 2.831 50 10 BFCAHM [O-]c1ccccc1[C@H]1CC(c2ccccc2)=NN1 ZINC000003866159 187246579 /nfs/dbraw/zinc/24/65/79/187246579.db2.gz GXXCWDUSIIIOAY-CQSZACIVSA-N -1 3 238.290 2.831 50 10 BFCAHM CC1=NO[C@@H](c2ccccc2[O-])N(C)C1(C)C ZINC000019831265 388747645 /nfs/dbraw/zinc/74/76/45/388747645.db2.gz FTFVBRGOXRXKPU-LBPRGKRZSA-N -1 3 234.299 2.507 50 10 BFCAHM CC1CCC(NC(=O)c2cc([O-])cs2)CC1 ZINC000101044148 168162794 /nfs/dbraw/zinc/16/27/94/168162794.db2.gz VGSGEWQZQBROGZ-UHFFFAOYSA-N -1 3 239.340 2.762 50 10 BFCAHM [O-]c1ccccc1[C@H]1CC(c2cccs2)=NN1 ZINC000003866568 188275205 /nfs/dbraw/zinc/27/52/05/188275205.db2.gz AVJNYXCUWZQCSR-SNVBAGLBSA-N -1 3 244.319 2.892 50 10 BFCAHM [O-]c1ccc(N=Nc2ccccn2)c(O)c1 ZINC000252626980 183275672 /nfs/dbraw/zinc/27/56/72/183275672.db2.gz RJNYNDHYSJRRDW-UHFFFAOYSA-N -1 3 215.212 2.908 50 10 BFCAHM CCN(CC)Cc1c([O-])cccc1Cl ZINC000162567866 384645468 /nfs/dbraw/zinc/64/54/68/384645468.db2.gz SEVRVSNAVDHAMU-UHFFFAOYSA-N -1 3 213.708 2.887 50 10 BFCAHM [O-]c1ccc(N=Nc2ccccn2)c(O)c1 ZINC000100020159 183267911 /nfs/dbraw/zinc/26/79/11/183267911.db2.gz RJNYNDHYSJRRDW-BUHFOSPRSA-N -1 3 215.212 2.908 50 10 BFCAHM [O-]c1ccc(Cl)cc1CNCc1ccco1 ZINC000004700398 183274165 /nfs/dbraw/zinc/27/41/65/183274165.db2.gz VVEGPKWEXYDYTF-UHFFFAOYSA-N -1 3 237.686 2.928 50 10 BFCAHM Cc1[nH]c2ccccc2c1C([O-])=CN=[N+]=[N-] ZINC000252497156 385650139 /nfs/dbraw/zinc/65/01/39/385650139.db2.gz QABBFDPMMPHKCK-UHFFFAOYSA-N -1 3 214.228 2.969 50 10 BFCAHM CCC1=N[C@H](c2ccccc2[O-])N(O)C1(C)C ZINC000019607472 168510051 /nfs/dbraw/zinc/51/00/51/168510051.db2.gz RPGRKXMLSJBZEO-LBPRGKRZSA-N -1 3 234.299 2.725 50 10 BFCAHM O=C(c1ccc(Cl)cc1)c1ccc([O-])c(O)c1 ZINC000022005628 350064372 /nfs/dbraw/zinc/06/43/72/350064372.db2.gz SYNNFRPIIUNOHK-UHFFFAOYSA-N -1 3 248.665 2.982 50 10 BFCAHM CC1=NO[C@H](c2ccccc2[O-])N(C)C1(C)C ZINC000019831263 133452344 /nfs/dbraw/zinc/45/23/44/133452344.db2.gz FTFVBRGOXRXKPU-GFCCVEGCSA-N -1 3 234.299 2.507 50 10 BFCAHM [O-]c1ccc(Cl)cc1CNCc1cccnc1 ZINC000000819554 183273198 /nfs/dbraw/zinc/27/31/98/183273198.db2.gz LYQTWMKUOWGJJM-UHFFFAOYSA-N -1 3 248.713 2.730 50 10 BFCAHM [O-]c1ccccc1[C@@H]1CC(c2cccs2)=NN1 ZINC000003866567 352381218 /nfs/dbraw/zinc/38/12/18/352381218.db2.gz AVJNYXCUWZQCSR-JTQLQIEISA-N -1 3 244.319 2.892 50 10 BFCAHM [O-]c1ccc(N=Nc2nccs2)c(O)c1 ZINC000100019645 183267958 /nfs/dbraw/zinc/26/79/58/183267958.db2.gz SHNIKUXMZFPPCS-VAWYXSNFSA-N -1 3 221.241 2.970 50 10 BFCAHM CC1(C)Cc2oc3cc(O)c([O-])cc3c2C(=O)C1 ZINC000001620239 387137190 /nfs/dbraw/zinc/13/71/90/387137190.db2.gz YPKVVPNXHVITTF-UHFFFAOYSA-N -1 3 246.262 2.999 50 10 BFCAHM CC1(C)Cc2oc3cc([O-])c(O)cc3c2C(=O)C1 ZINC000001620239 387137192 /nfs/dbraw/zinc/13/71/92/387137192.db2.gz YPKVVPNXHVITTF-UHFFFAOYSA-N -1 3 246.262 2.999 50 10 BFCAHM CN(C)Cc1c([O-])cc(Cl)cc1Cl ZINC000526056057 259366523 /nfs/dbraw/zinc/36/65/23/259366523.db2.gz KONYLKHUWFWGPO-UHFFFAOYSA-N -1 3 220.099 2.761 50 10 BFCAHM CCCCc1cc(=O)oc2c(O)c([O-])ccc12 ZINC000002865681 169018641 /nfs/dbraw/zinc/01/86/41/169018641.db2.gz GDGBIWNBPUQGGZ-UHFFFAOYSA-N -1 3 234.251 2.547 50 10 biogenic BFCAHM [O-]c1ccccc1C1=NN[C@@H](c2ccccc2)C1 ZINC000000548387 183302192 /nfs/dbraw/zinc/30/21/92/183302192.db2.gz DEVPCIVVKIDHMZ-CYBMUJFWSA-N -1 3 238.290 2.831 50 10 BFCAHM CCC1=N[C@@H](c2ccccc2[O-])N(O)C1(C)C ZINC000019607470 986325100 /nfs/dbraw/zinc/32/51/00/986325100.db2.gz RPGRKXMLSJBZEO-GFCCVEGCSA-N -1 3 234.299 2.725 50 10 BFCAHM O=C1CC2(CCCCC2)Oc2c(O)c([O-])ccc21 ZINC000008733260 342804147 /nfs/dbraw/zinc/80/41/47/342804147.db2.gz VXZPJQXETDFJCN-UHFFFAOYSA-N -1 3 248.278 2.766 50 10 biogenic BFCAHM COc1ccc2[nH]cc(C([O-])=CN=[N+]=[N-])c2c1 ZINC000135799641 368405692 /nfs/dbraw/zinc/40/56/92/368405692.db2.gz FZSTVQOIDMJBLX-UHFFFAOYSA-N -1 3 230.227 2.670 50 10 BFCAHM CC(C)(C)OC(=O)NCc1ccc(F)cc1[O-] ZINC000072190260 166664549 /nfs/dbraw/zinc/66/45/49/166664549.db2.gz XBCSBHFBCUXUIW-UHFFFAOYSA-N -1 3 241.262 2.556 50 10 BFCAHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=O ZINC000100502644 168134702 /nfs/dbraw/zinc/13/47/02/168134702.db2.gz SELLJSVBSFVATN-POHAHGRESA-N -1 3 236.658 2.504 50 10 BFCAHM