smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000003956717 181058497 /nfs/dbraw/zinc/05/84/97/181058497.db2.gz IFBHRQDFSNCLOZ-IYKVGLELSA-N 0 0 301.251 -1.227 40 5 DABBRN O=[N+]([O-])c1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000002545105 373670222 /nfs/dbraw/zinc/67/02/22/373670222.db2.gz KUWPCJHYPSUOFW-MTVMDMGHSA-N 0 0 301.251 -1.227 40 5 DABBRN Cn1c2c([n+]([O-])c1[N+]1([O-])CCOCC1)n(C)c(=O)n(C)c2=O ZINC000001692180 294175576 /nfs/dbraw/zinc/17/55/76/294175576.db2.gz DLFUUOIWYRVBLJ-UHFFFAOYSA-N 0 0 311.298 -1.956 40 5 DABBRN Cn1c2nc3c(nc2c(=O)n(C)c1=O)c(=O)n(C)c(=O)n3C ZINC000000393963 282608500 /nfs/dbraw/zinc/60/85/00/282608500.db2.gz PATBXKKMHRDFHF-UHFFFAOYSA-N 0 0 304.266 -2.422 40 5 DABBRN O=[N+]([O-])c1cccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1 ZINC000003897418 181054193 /nfs/dbraw/zinc/05/41/93/181054193.db2.gz VEWYRSFVOIQJJV-KQSJRHEJSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004279275 181091580 /nfs/dbraw/zinc/09/15/80/181091580.db2.gz KUWPCJHYPSUOFW-KQSJRHEJSA-N 0 0 301.251 -1.227 40 5 DABBRN O=[N+]([O-])c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000004600921 181129030 /nfs/dbraw/zinc/12/90/30/181129030.db2.gz ONVNCZJMOXIVHT-KNZXXDILSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000005227213 181218854 /nfs/dbraw/zinc/21/88/54/181218854.db2.gz IFBHRQDFSNCLOZ-RNWYCLNJSA-N 0 0 301.251 -1.227 40 5 DABBRN Cn1cnc([N+](=O)[O-])c1S(=O)(=O)NCN1CCOCC1 ZINC000031628591 373178364 /nfs/dbraw/zinc/17/83/64/373178364.db2.gz XNLGIQHELXECGM-UHFFFAOYSA-N 0 0 305.316 -1.104 40 5 DABBRN O=[N+]([O-])c1nc2n(n1)CN([N+](=O)[O-])Cn1nc([N+](=O)[O-])nc1-2 ZINC000097965968 285190206 /nfs/dbraw/zinc/19/02/06/285190206.db2.gz DXQRBXOLISDRPR-UHFFFAOYSA-N 0 0 312.162 -1.225 40 5 DABBRN O=[N+]([O-])[C@@]12C=CC[C@@]([N+](=O)[O-])(CN(C(CO)(CO)CO)C1)C2 ZINC000034715663 662680069 /nfs/dbraw/zinc/68/00/69/662680069.db2.gz MBLCNFKZSXNSTQ-MNOVXSKESA-N 0 0 317.298 -1.601 40 5 DABBRN O=[N+]([O-])c1cccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1 ZINC000003897419 181054375 /nfs/dbraw/zinc/05/43/75/181054375.db2.gz VEWYRSFVOIQJJV-VSSNEEPJSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1cccc(N[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c1 ZINC000004421233 181108961 /nfs/dbraw/zinc/10/89/61/181108961.db2.gz MECQYKQSBXLWMT-DGORSVRFSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000004600920 181128764 /nfs/dbraw/zinc/12/87/64/181128764.db2.gz ONVNCZJMOXIVHT-VSSNEEPJSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000004600922 181128972 /nfs/dbraw/zinc/12/89/72/181128972.db2.gz ONVNCZJMOXIVHT-MTVMDMGHSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000004600919 181129070 /nfs/dbraw/zinc/12/90/70/181129070.db2.gz ONVNCZJMOXIVHT-KQSJRHEJSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000012358765 373659008 /nfs/dbraw/zinc/65/90/08/373659008.db2.gz KUWPCJHYPSUOFW-ZIQFBCGOSA-N 0 0 301.251 -1.227 40 5 DABBRN O=[N+]([O-])c1cccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000002046843 373367540 /nfs/dbraw/zinc/36/75/40/373367540.db2.gz VCCMGHVCRFMITI-MTVMDMGHSA-N 0 0 301.251 -1.227 40 5 DABBRN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000012359987 373659137 /nfs/dbraw/zinc/65/91/37/373659137.db2.gz IFBHRQDFSNCLOZ-CSYMLDBXSA-N 0 0 301.251 -1.227 40 5 DABBRN O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000022064948 182307765 /nfs/dbraw/zinc/30/77/65/182307765.db2.gz IFBHRQDFSNCLOZ-WTPMCQDGSA-N 0 0 301.251 -1.227 40 5 DABBRN Cn1c2nc3c(nc2c(=O)n(C)c1=O)n(C)c(=O)n(C)c3=O ZINC000001592956 279322567 /nfs/dbraw/zinc/32/25/67/279322567.db2.gz VTERGIPPMDSMSR-UHFFFAOYSA-N 0 0 304.266 -2.422 40 5 DABBRN NC(=O)CNC(=O)c1cc(C(=O)NCC(N)=O)cc([N+](=O)[O-])c1 ZINC000059461475 545717407 /nfs/dbraw/zinc/71/74/07/545717407.db2.gz GZNHHYHMSKIAMA-UHFFFAOYSA-N 0 0 323.265 -1.975 40 5 DABBRN O=[N+]([O-])c1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000003956731 181059894 /nfs/dbraw/zinc/05/98/94/181059894.db2.gz KUWPCJHYPSUOFW-VSSNEEPJSA-N 0 0 301.251 -1.227 40 5 in-vitro DABBRN O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000004521725 181119807 /nfs/dbraw/zinc/11/98/07/181119807.db2.gz IFBHRQDFSNCLOZ-KQSJRHEJSA-N 0 0 301.251 -1.227 40 5 in-vitro DABBRN O=[N+]([O-])c1cccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1 ZINC000003874219 181050531 /nfs/dbraw/zinc/05/05/31/181050531.db2.gz VCCMGHVCRFMITI-VSSNEEPJSA-N 0 0 301.251 -1.227 40 5 DABBRN O=[N+]([O-])c1cccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1 ZINC000003874218 181051171 /nfs/dbraw/zinc/05/11/71/181051171.db2.gz VCCMGHVCRFMITI-KQSJRHEJSA-N 0 0 301.251 -1.227 40 5 DABBRN O=[N+]([O-])c1cccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000003897420 181054083 /nfs/dbraw/zinc/05/40/83/181054083.db2.gz VEWYRSFVOIQJJV-KNZXXDILSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1cccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000003897421 181054317 /nfs/dbraw/zinc/05/43/17/181054317.db2.gz VEWYRSFVOIQJJV-MTVMDMGHSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1cccc(N[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]2O)c1 ZINC000004421230 181108801 /nfs/dbraw/zinc/10/88/01/181108801.db2.gz MECQYKQSBXLWMT-LVEVGFFFSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1cccc(N[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c1 ZINC000004421236 181108900 /nfs/dbraw/zinc/10/89/00/181108900.db2.gz MECQYKQSBXLWMT-WTPMCQDGSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000000156947 372854939 /nfs/dbraw/zinc/85/49/39/372854939.db2.gz IFBHRQDFSNCLOZ-MTVMDMGHSA-N 0 0 301.251 -1.227 40 5 in-vitro DABBRN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000012502386 373659775 /nfs/dbraw/zinc/65/97/75/373659775.db2.gz IFBHRQDFSNCLOZ-KZZRWZIVSA-N 0 0 301.251 -1.227 40 5 DABBRN Cn1c(C[N+]2([O-])CCOCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000013216859 294156262 /nfs/dbraw/zinc/15/62/62/294156262.db2.gz IQIQWAIYWWAZAT-UHFFFAOYSA-N 0 0 309.326 -1.185 40 5 DABBRN O=[N+]([O-])[C@]12C=CC[C@]([N+](=O)[O-])(CN(C(CO)(CO)CO)C1)C2 ZINC000022078890 663652157 /nfs/dbraw/zinc/65/21/57/663652157.db2.gz MBLCNFKZSXNSTQ-WDEREUQCSA-N 0 0 317.298 -1.601 40 5 DABBRN O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000002539731 180933411 /nfs/dbraw/zinc/93/34/11/180933411.db2.gz IFBHRQDFSNCLOZ-HGCLJGPKSA-N 0 0 301.251 -1.227 40 5 DABBRN O=[N+]([O-])c1cccc(N[C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@H]2O)c1 ZINC000004421232 181108995 /nfs/dbraw/zinc/10/89/95/181108995.db2.gz MECQYKQSBXLWMT-CSYMLDBXSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1ccccc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000006095489 181312802 /nfs/dbraw/zinc/31/28/02/181312802.db2.gz KUWPCJHYPSUOFW-IIRVCBMXSA-N 0 0 301.251 -1.227 40 5 in-vitro DABBRN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)cc1 ZINC000006093333 181312217 /nfs/dbraw/zinc/31/22/17/181312217.db2.gz RMQNVZDXEMOJCW-PZWNZHSQSA-N 0 0 301.251 -1.227 40 5 DABBRN O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000001070097 372904579 /nfs/dbraw/zinc/90/45/79/372904579.db2.gz IFBHRQDFSNCLOZ-VSSNEEPJSA-N 0 0 301.251 -1.227 40 5 DABBRN O=[N+]([O-])c1cccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000001435750 373261603 /nfs/dbraw/zinc/26/16/03/373261603.db2.gz VEWYRSFVOIQJJV-JCIQBVFBSA-N 0 0 300.267 -1.193 40 5 DABBRN O=[N+]([O-])c1cccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1 ZINC000169683715 373381658 /nfs/dbraw/zinc/38/16/58/373381658.db2.gz VEWYRSFVOIQJJV-PZWNZHSQSA-N 0 0 300.267 -1.193 40 5 DABBRN