smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=O)c1cc(C(C)C)cc([N+](=O)[O-])c1[O-] ZINC000002573994 168255181 /nfs/dbraw/zinc/25/51/81/168255181.db2.gz NRRFFQMVCJGGJY-UHFFFAOYSA-N -1 0 237.255 3.017 10 5 BGBERM [S-]c1cc2cccnc2c2ncccc12 ZINC000033569972 344851892 /nfs/dbraw/zinc/85/18/92/344851892.db2.gz KUPCPMLLHMMZFM-UHFFFAOYSA-N -1 0 212.277 3.072 10 5 BGBERM Cc1ccc(-c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000034108740 345817017 /nfs/dbraw/zinc/81/70/17/345817017.db2.gz KGJXEJPTFXHNRT-UHFFFAOYSA-N -1 0 229.235 3.276 10 5 BGBERM Cc1cc([O-])cc(-c2ccccc2)c1[N+](=O)[O-] ZINC000039111123 388407216 /nfs/dbraw/zinc/40/72/16/388407216.db2.gz SIIZYHMFKZAAMQ-UHFFFAOYSA-N -1 0 229.235 3.276 10 5 BGBERM CC/C(=C\c1ccc([O-])c(Cl)c1)[N+](=O)[O-] ZINC000043477206 343087763 /nfs/dbraw/zinc/08/77/63/343087763.db2.gz GSGQPFMRXUUOLM-VMPITWQZSA-N -1 0 227.647 3.073 10 5 BGBERM O=[N+]([O-])c1cc(Cl)c(Cl)cc1[S-] ZINC000060202002 343019971 /nfs/dbraw/zinc/01/99/71/343019971.db2.gz BNRWZYOSGRWBTF-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=C([O-])c1ccc([N+](=O)[O-])cc1-c1ccsc1 ZINC000090367365 188143955 /nfs/dbraw/zinc/14/39/55/188143955.db2.gz GFKTYNXQZQOWJE-UHFFFAOYSA-N -1 0 249.247 3.022 10 5 BGBERM O=C([O-])c1cc(-c2ccsc2)ccc1[N+](=O)[O-] ZINC000090685850 182550495 /nfs/dbraw/zinc/55/04/95/182550495.db2.gz WQFDPTIZYYAAKT-UHFFFAOYSA-N -1 0 249.247 3.022 10 5 BGBERM O=[N+]([O-])c1cc(-c2cccs2)ccc1[O-] ZINC000095494857 187288170 /nfs/dbraw/zinc/28/81/70/187288170.db2.gz OGNSTPMEXAKAGE-UHFFFAOYSA-N -1 0 221.237 3.029 10 5 BGBERM O=[N+]([O-])c1cc(-c2ccsc2)ccc1[O-] ZINC000095494858 188320543 /nfs/dbraw/zinc/32/05/43/188320543.db2.gz USRMJQNKCPPNJA-UHFFFAOYSA-N -1 0 221.237 3.029 10 5 BGBERM Cc1ccccc1-c1ccc([O-])c([N+](=O)[O-])c1 ZINC000095494859 179235484 /nfs/dbraw/zinc/23/54/84/179235484.db2.gz WZXXCEOLPQANBH-UHFFFAOYSA-N -1 0 229.235 3.276 10 5 BGBERM Cc1ccc(-c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000095494861 178325532 /nfs/dbraw/zinc/32/55/32/178325532.db2.gz QQAWTUBGOPTJAC-UHFFFAOYSA-N -1 0 229.235 3.276 10 5 BGBERM O=[N+]([O-])c1cc(-c2ccccc2F)ccc1[O-] ZINC000095494865 187974323 /nfs/dbraw/zinc/97/43/23/187974323.db2.gz QYEHKWYEOKPYMB-UHFFFAOYSA-N -1 0 233.198 3.107 10 5 BGBERM O=[N+]([O-])c1cc(-c2cccc(F)c2)ccc1[O-] ZINC000095494866 187287626 /nfs/dbraw/zinc/28/76/26/187287626.db2.gz CEOJFYFIHGZEMV-UHFFFAOYSA-N -1 0 233.198 3.107 10 5 BGBERM Cc1ccc(-c2ccc([O-])c([N+](=O)[O-])c2)c(F)c1 ZINC000095494884 178325297 /nfs/dbraw/zinc/32/52/97/178325297.db2.gz QPOVSEADUFZTGS-UHFFFAOYSA-N -1 0 247.225 3.415 10 5 BGBERM O=C([O-])c1cc(-c2cccs2)cc([N+](=O)[O-])c1 ZINC000095495016 182551343 /nfs/dbraw/zinc/55/13/43/182551343.db2.gz SCNRWRRNNWDBOB-UHFFFAOYSA-N -1 0 249.247 3.022 10 5 BGBERM Cc1cc([N+](=O)[O-])c(-c2ccccc2)cc1[O-] ZINC000095922427 178269684 /nfs/dbraw/zinc/26/96/84/178269684.db2.gz WKSBMNORPKPVAE-UHFFFAOYSA-N -1 0 229.235 3.276 10 5 BGBERM CCc1cccc2c1ccc1c([O-])cc(=O)oc12 ZINC000149780877 342794089 /nfs/dbraw/zinc/79/40/89/342794089.db2.gz FYWSPMSEVKYUDN-UHFFFAOYSA-N -1 0 240.258 3.214 10 5 BGBERM O=C([O-])c1cnc2c(ccc3ccccc32)c1 ZINC000169332873 384675187 /nfs/dbraw/zinc/67/51/87/384675187.db2.gz YQGQCAQIHOZUCZ-UHFFFAOYSA-N -1 0 223.231 3.086 10 5 BGBERM O=[N+]([O-])c1ccc(Cl)c(Cl)c1[S-] ZINC000216533902 371762777 /nfs/dbraw/zinc/76/27/77/371762777.db2.gz AKSWKZJSDNBCMH-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1cc([S-])c(Cl)c(Cl)c1 ZINC000238664300 361175387 /nfs/dbraw/zinc/17/53/87/361175387.db2.gz MCIBZMWYLCPMPO-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1ccc([S-])c(Cl)c1Cl ZINC000238666063 345105500 /nfs/dbraw/zinc/10/55/00/345105500.db2.gz PAZBDKBRGFWYIW-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1c([S-])c(Cl)ccc1Cl ZINC000306573307 360463117 /nfs/dbraw/zinc/46/31/17/360463117.db2.gz HJYIZBAJTTTYLR-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1cc(Cl)cc([S-])c1Cl ZINC000306672650 350815886 /nfs/dbraw/zinc/81/58/86/350815886.db2.gz AXQNPUZWOZYSPV-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1c(Cl)cc([S-])cc1Cl ZINC000306874709 351268917 /nfs/dbraw/zinc/26/89/17/351268917.db2.gz FCUYCJDALIBCMI-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1cc(Cl)c([S-])cc1Cl ZINC000306930959 351356515 /nfs/dbraw/zinc/35/65/15/351356515.db2.gz CRLHTVBRJVHGTQ-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1c([S-])cc(Cl)cc1Cl ZINC000306951319 351379010 /nfs/dbraw/zinc/37/90/10/351379010.db2.gz DHWBISMVSYBDRJ-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1cc(Cl)cc(Cl)c1[S-] ZINC000307004795 385824085 /nfs/dbraw/zinc/82/40/85/385824085.db2.gz FEMGQYULWXZUKY-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1cc([S-])c(Cl)cc1Cl ZINC000307113588 351485491 /nfs/dbraw/zinc/48/54/91/351485491.db2.gz RDOQAZVSMAUCNQ-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1cc([S-])cc(Cl)c1Cl ZINC000307382567 386332161 /nfs/dbraw/zinc/33/21/61/386332161.db2.gz HUGUTFAWLZNQEJ-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1c([S-])ccc(Cl)c1Cl ZINC000307502432 352630293 /nfs/dbraw/zinc/63/02/93/352630293.db2.gz VTUQGLKXFDYUHK-UHFFFAOYSA-N -1 0 224.068 3.190 10 5 BGBERM O=[N+]([O-])c1cc(C(F)(F)F)c(F)cc1[S-] ZINC000575709945 387414122 /nfs/dbraw/zinc/41/41/22/387414122.db2.gz CVUYUPXPBSMNQG-UHFFFAOYSA-N -1 0 241.165 3.041 10 5 BGBERM O=[N+]([O-])c1cc([S-])cc(C(F)(F)F)c1F ZINC000575710880 387414887 /nfs/dbraw/zinc/41/48/87/387414887.db2.gz LLTRQURAKADRIB-UHFFFAOYSA-N -1 0 241.165 3.041 10 5 BGBERM O=[N+]([O-])c1cc(F)cc(C(F)(F)F)c1[S-] ZINC000575710940 387414929 /nfs/dbraw/zinc/41/49/29/387414929.db2.gz MEUCSMLDAKZVAT-UHFFFAOYSA-N -1 0 241.165 3.041 10 5 BGBERM O=[N+]([O-])c1cc(F)c(C(F)(F)F)cc1[S-] ZINC000575711244 384841942 /nfs/dbraw/zinc/84/19/42/384841942.db2.gz PGVOBUFEZDLDND-UHFFFAOYSA-N -1 0 241.165 3.041 10 5 BGBERM O=[N+]([O-])c1c(F)ccc([S-])c1C(F)(F)F ZINC000575711751 387415203 /nfs/dbraw/zinc/41/52/03/387415203.db2.gz XWCFZMURRWTNFP-UHFFFAOYSA-N -1 0 241.165 3.041 10 5 BGBERM Cc1cnc2c3ccccc3ccc2c1C(=O)[O-] ZINC000584597355 358254371 /nfs/dbraw/zinc/25/43/71/358254371.db2.gz BSGFQOYIGZMWHA-UHFFFAOYSA-N -1 0 237.258 3.395 10 5 BGBERM Cc1ccc2cc3cccc(C(=O)[O-])c3nc2c1 ZINC000584635648 358319923 /nfs/dbraw/zinc/31/99/23/358319923.db2.gz JEJAZXIAGVXGIP-UHFFFAOYSA-N -1 0 237.258 3.395 10 5 BGBERM Cc1cccc2nc3c(cccc3C(=O)[O-])cc12 ZINC000584635661 358319918 /nfs/dbraw/zinc/31/99/18/358319918.db2.gz OQVNTZRMYWAPFW-UHFFFAOYSA-N -1 0 237.258 3.395 10 5 BGBERM