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-])[C@@H]1COc2ccccc2[C@H]1C(Cl)(Cl)Cl ZINC000584631558 346698931 /nfs/dbraw/zinc/69/89/31/346698931.db2.gz OYSWYYXDHAUSGE-VXNVDRBHSA-N 0 2 296.537 3.178 10 5 CGBELN O=[N+]([O-])C1COc2ccccc2[C@H]1C(Cl)(Cl)Cl ZINC000584631558 346698934 /nfs/dbraw/zinc/69/89/34/346698934.db2.gz OYSWYYXDHAUSGE-VXNVDRBHSA-N 0 2 296.537 3.178 10 5 CGBELN O=c1cc(O)c2c(O)c3cc(Cl)cc(Cl)c3[nH]c-2c1 ZINC000027557640 368873030 /nfs/dbraw/zinc/87/30/30/368873030.db2.gz UUZPECDZRGUHLS-UHFFFAOYSA-N 0 2 296.109 3.399 10 5 CGBELN O=[N+]([O-])c1c(Br)ccc(O)c1C(F)F ZINC000575692222 377966568 /nfs/dbraw/zinc/96/65/68/377966568.db2.gz VXMNNRBSKSDOIS-UHFFFAOYSA-N 0 2 268.013 3.001 10 5 CGBELN CC(=O)c1ccc(-c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000095494906 184997917 /nfs/dbraw/zinc/99/79/17/184997917.db2.gz HDCHXYQSPRCOED-UHFFFAOYSA-N 0 2 257.245 3.170 10 5 CGBELN O=[N+]([O-])c1c(Br)cc(O)cc1C(F)F ZINC000575692289 377967141 /nfs/dbraw/zinc/96/71/41/377967141.db2.gz WVISXGCJCNSYHK-UHFFFAOYSA-N 0 2 268.013 3.001 10 5 CGBELN CCOP(=O)(Cc1ccc([N+](=O)[O-])c(O)c1)OCC ZINC000038295574 369145976 /nfs/dbraw/zinc/14/59/76/369145976.db2.gz YTYRGEHXNWZUHL-UHFFFAOYSA-N 0 2 289.224 3.067 10 5 CGBELN CC(=O)c1cc([N+](=O)[O-])cc(-c2ccccc2)c1O ZINC000036406455 344944153 /nfs/dbraw/zinc/94/41/53/344944153.db2.gz FIEHAWHJXADZLH-UHFFFAOYSA-N 0 2 257.245 3.170 10 5 CGBELN O=[N+]([O-])c1c(O)ccc(Br)c1C(F)F ZINC000575691489 377966990 /nfs/dbraw/zinc/96/69/90/377966990.db2.gz NBXWWDLNBIBMNU-UHFFFAOYSA-N 0 2 268.013 3.001 10 5 CGBELN O=[N+]([O-])c1cc(O)c(Br)cc1C(F)(F)F ZINC000220572321 346295726 /nfs/dbraw/zinc/29/57/26/346295726.db2.gz CEGYOKKUPDHKCU-UHFFFAOYSA-N 0 2 286.003 3.082 10 5 CGBELN O=[N+]([O-])c1c(O)ccc(Br)c1C(F)(F)F ZINC000575692179 377966847 /nfs/dbraw/zinc/96/68/47/377966847.db2.gz VBLWEBUFGKVHER-UHFFFAOYSA-N 0 2 286.003 3.082 10 5 CGBELN O=[N+]([O-])c1cc(-c2cc(F)ccc2F)ccc1O ZINC000095494904 304798597 /nfs/dbraw/zinc/79/85/97/304798597.db2.gz VNGMYFBHXYZEEP-UHFFFAOYSA-N 0 2 251.188 3.246 10 5 CGBELN COc1ccc(C(=O)[O-])c2[nH+]c3ccccc3cc12 ZINC000584635657 346701034 /nfs/dbraw/zinc/70/10/34/346701034.db2.gz MOKSWIAOWMLROG-UHFFFAOYSA-N 0 2 253.257 3.095 10 5 CGBELN O=[N+]([O-])C[C@@H](c1c[nH]c2ccccc12)C(F)(F)F ZINC000022173137 171368943 /nfs/dbraw/zinc/36/89/43/171368943.db2.gz CHCXSOJRNPOJAU-VIFPVBQESA-N 0 2 258.199 3.091 10 5 CGBELN O=[N+]([O-])c1cc(C(F)(F)F)cc(O)c1C(F)(F)F ZINC000575380069 377891302 /nfs/dbraw/zinc/89/13/02/377891302.db2.gz QVDRGYODAWIEFA-UHFFFAOYSA-N 0 2 275.104 3.338 10 5 CGBELN O=[N+]([O-])c1cc(-c2ccc(F)c(F)c2)ccc1O ZINC000095494900 304798547 /nfs/dbraw/zinc/79/85/47/304798547.db2.gz OUWVHPMLIOFKDJ-UHFFFAOYSA-N 0 2 251.188 3.246 10 5 CGBELN COc1cc2cc3ccccc3[nH+]c2c(C(=O)[O-])c1 ZINC000584635650 346700863 /nfs/dbraw/zinc/70/08/63/346700863.db2.gz LBLZNDBQYKFQIP-UHFFFAOYSA-N 0 2 253.257 3.095 10 5 CGBELN O=[N+]([O-])c1cc(Br)c2ccccc2c1O ZINC000035837912 369005935 /nfs/dbraw/zinc/00/59/35/369005935.db2.gz RYGNNSNXVBBMSK-UHFFFAOYSA-N 0 2 268.066 3.216 10 5 CGBELN O=[N+]([O-])C[C@H](c1c[nH]c2ccccc12)C(F)(F)F ZINC000022173140 171368843 /nfs/dbraw/zinc/36/88/43/171368843.db2.gz CHCXSOJRNPOJAU-SECBINFHSA-N 0 2 258.199 3.091 10 5 CGBELN O=[N+]([O-])c1cc(Br)cc(O)c1C(F)(F)F ZINC000575690867 377967290 /nfs/dbraw/zinc/96/72/90/377967290.db2.gz DSWPXRAQZKWWLX-UHFFFAOYSA-N 0 2 286.003 3.082 10 5 CGBELN O=[N+]([O-])c1cc(-c2cc(O)ccc2Cl)ccc1O ZINC000095494935 304798610 /nfs/dbraw/zinc/79/86/10/304798610.db2.gz LQCCPZIYGSCHKO-UHFFFAOYSA-N 0 2 265.652 3.326 10 5 CGBELN O=[N+]([O-])[C@H]1COc2ccccc2[C@@H]1C(Cl)(Cl)Cl ZINC000584631556 346699158 /nfs/dbraw/zinc/69/91/58/346699158.db2.gz OYSWYYXDHAUSGE-CBAPKCEASA-N 0 2 296.537 3.178 10 5 CGBELN O=[N+]([O-])C1COc2ccccc2[C@@H]1C(Cl)(Cl)Cl ZINC000584631556 346699159 /nfs/dbraw/zinc/69/91/59/346699159.db2.gz OYSWYYXDHAUSGE-CBAPKCEASA-N 0 2 296.537 3.178 10 5 CGBELN O=c1cc(O)c2cccc3sc4ccccc4n1c32 ZINC000072416412 369817554 /nfs/dbraw/zinc/81/75/54/369817554.db2.gz KFRVIAXGFOPNRB-UHFFFAOYSA-N 0 2 267.309 3.373 10 5 CGBELN Cc1c(=O)c2ccc(O)cc2oc1-c1ccc([N+](=O)[O-])cc1 ZINC000036474451 391975728 /nfs/dbraw/zinc/97/57/28/391975728.db2.gz ACRHPNNURHUXMU-UHFFFAOYSA-N 0 2 297.266 3.382 10 5 CGBELN O=[N+]([O-])c1cc(O)c(C(F)(F)F)cc1C(F)(F)F ZINC000514285425 346638150 /nfs/dbraw/zinc/63/81/50/346638150.db2.gz WYPWVBPTJLWARP-UHFFFAOYSA-N 0 2 275.104 3.338 10 5 CGBELN O=[N+]([O-])c1cc(O)c(Br)cc1C(F)F ZINC000575691629 377966425 /nfs/dbraw/zinc/96/64/25/377966425.db2.gz PEWCQFOYLATZKI-UHFFFAOYSA-N 0 2 268.013 3.001 10 5 CGBELN O=[N+]([O-])c1cc(-c2c(F)cc(F)cc2F)ccc1O ZINC000095494938 304798578 /nfs/dbraw/zinc/79/85/78/304798578.db2.gz BABWEOCJTFFCEN-UHFFFAOYSA-N 0 2 269.178 3.385 10 5 CGBELN O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc(O)ccc12 ZINC000013820380 368667203 /nfs/dbraw/zinc/66/72/03/368667203.db2.gz OPUYQGBDVLHIPY-UHFFFAOYSA-N 0 2 283.239 3.074 10 5 CGBELN O=[N+]([O-])c1cc(O)c(C(F)F)c(Br)c1 ZINC000575690911 377966755 /nfs/dbraw/zinc/96/67/55/377966755.db2.gz GCRVFEKSTYVDSM-UHFFFAOYSA-N 0 2 268.013 3.001 10 5 CGBELN CC(C)(C)c1cc([N+](=O)[O-])cc(Br)c1O ZINC000091297214 392229934 /nfs/dbraw/zinc/22/99/34/392229934.db2.gz JOOATDPFLVCPGU-UHFFFAOYSA-N 0 2 274.114 3.360 10 5 CGBELN O=[N+]([O-])c1cc(C(F)F)c(Br)cc1O ZINC000575691257 377966663 /nfs/dbraw/zinc/96/66/63/377966663.db2.gz LWMBZQAWWCYYQX-UHFFFAOYSA-N 0 2 268.013 3.001 10 5 CGBELN O=[N+]([O-])c1c(O)ccc(C(F)(F)F)c1C(F)(F)F ZINC000575379957 377891634 /nfs/dbraw/zinc/89/16/34/377891634.db2.gz PGWJVYHHXZPXFU-UHFFFAOYSA-N 0 2 275.104 3.338 10 5 CGBELN O=[N+]([O-])c1cc(O)c(C(F)(F)F)cc1Br ZINC000575691236 377966820 /nfs/dbraw/zinc/96/68/20/377966820.db2.gz KWPVALRPUAEZLZ-UHFFFAOYSA-N 0 2 286.003 3.082 10 5 CGBELN O=[N+]([O-])c1c(Br)cc(O)cc1C(F)(F)F ZINC000575690824 377965877 /nfs/dbraw/zinc/96/58/77/377965877.db2.gz CIIDBYAVYKFQAH-UHFFFAOYSA-N 0 2 286.003 3.082 10 5 CGBELN O=[N+]([O-])[C@@H]1COc2ccccc2[C@@H]1C(Cl)(Cl)Cl ZINC000584631555 346699020 /nfs/dbraw/zinc/69/90/20/346699020.db2.gz OYSWYYXDHAUSGE-APPZFPTMSA-N 0 2 296.537 3.178 10 5 CGBELN O=[N+]([O-])C1COc2ccccc2[C@@H]1C(Cl)(Cl)Cl ZINC000584631555 346699025 /nfs/dbraw/zinc/69/90/25/346699025.db2.gz OYSWYYXDHAUSGE-APPZFPTMSA-N 0 2 296.537 3.178 10 5 CGBELN O=[N+]([O-])c1cc(O)c(Br)c(C(F)F)c1 ZINC000575690840 377965108 /nfs/dbraw/zinc/96/51/08/377965108.db2.gz COVMNUULGGMAAP-UHFFFAOYSA-N 0 2 268.013 3.001 10 5 CGBELN CCc1cc(O)c(SC(F)(F)F)cc1[N+](=O)[O-] ZINC000575706580 377978206 /nfs/dbraw/zinc/97/82/06/377978206.db2.gz QRNCWBRTDNQWFH-UHFFFAOYSA-N 0 2 267.228 3.475 10 5 CGBELN O=[N+]([O-])c1cc(O)c(C(F)(F)F)c(C(F)(F)F)c1 ZINC000514285422 346638052 /nfs/dbraw/zinc/63/80/52/346638052.db2.gz CUKIRHTXZSJISP-UHFFFAOYSA-N 0 2 275.104 3.338 10 5 CGBELN O=[N+]([O-])c1c(C(F)(F)F)ccc(O)c1C(F)(F)F ZINC000514285433 346638079 /nfs/dbraw/zinc/63/80/79/346638079.db2.gz JEYZGJSDUDLICO-UHFFFAOYSA-N 0 2 275.104 3.338 10 5 CGBELN C/C(=C\c1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000021027918 171291509 /nfs/dbraw/zinc/29/15/09/171291509.db2.gz QTEHTTNMAIUZKK-PKNBQFBNSA-N 0 2 298.298 3.342 10 5 CGBELN O=[N+]([O-])c1cc(O)c(C(F)(F)F)c(Br)c1 ZINC000575691162 377966485 /nfs/dbraw/zinc/96/64/85/377966485.db2.gz JFDWLLBSDOLKSC-UHFFFAOYSA-N 0 2 286.003 3.082 10 5 CGBELN O=[N+]([O-])c1cc(Br)c(C(F)F)cc1O ZINC000575692263 377967246 /nfs/dbraw/zinc/96/72/46/377967246.db2.gz WMIGIRWDNBUZFD-UHFFFAOYSA-N 0 2 268.013 3.001 10 5 CGBELN O=[N+]([O-])c1cc(C(F)(F)F)c(Br)cc1O ZINC000575690876 377966808 /nfs/dbraw/zinc/96/68/08/377966808.db2.gz FDMRZFFIWWTDHB-UHFFFAOYSA-N 0 2 286.003 3.082 10 5 CGBELN COc1cccc2[nH+]c3c(cccc3C(=O)[O-])cc21 ZINC000584635673 346701018 /nfs/dbraw/zinc/70/10/18/346701018.db2.gz SZVIIZPJCINJDG-UHFFFAOYSA-N 0 2 253.257 3.095 10 5 CGBELN O=[N+]([O-])c1cc(Br)cc(O)c1C(F)F ZINC000575690868 377966602 /nfs/dbraw/zinc/96/66/02/377966602.db2.gz DUWDQSBLFQAMCM-UHFFFAOYSA-N 0 2 268.013 3.001 10 5 CGBELN O=[N+]([O-])c1cc(O)c(Br)c(C(F)(F)F)c1 ZINC000575691121 377966464 /nfs/dbraw/zinc/96/64/64/377966464.db2.gz IJDPSUXBZPJXNU-UHFFFAOYSA-N 0 2 286.003 3.082 10 5 CGBELN Cc1ccc(/C=C/C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000021027748 171291504 /nfs/dbraw/zinc/29/15/04/171291504.db2.gz YPJIXFPQHJFSIS-RMKNXTFCSA-N 0 2 298.298 3.261 10 5 CGBELN O=[N+]([O-])[C@H]1COc2ccccc2[C@H]1C(Cl)(Cl)Cl ZINC000584631557 346699013 /nfs/dbraw/zinc/69/90/13/346699013.db2.gz OYSWYYXDHAUSGE-IONNQARKSA-N 0 2 296.537 3.178 10 5 CGBELN O=[N+]([O-])C1COc2ccccc2[C@H]1C(Cl)(Cl)Cl ZINC000584631557 346699016 /nfs/dbraw/zinc/69/90/16/346699016.db2.gz OYSWYYXDHAUSGE-IONNQARKSA-N 0 2 296.537 3.178 10 5 CGBELN O=[N+]([O-])c1cc(C(F)(F)F)c(C(F)(F)F)cc1O ZINC000514285373 346637989 /nfs/dbraw/zinc/63/79/89/346637989.db2.gz SAVFGZBUXJIJNL-UHFFFAOYSA-N 0 2 275.104 3.338 10 5 CGBELN O=[N+]([O-])c1ccc2c(Br)cccc2c1O ZINC000584659609 346705829 /nfs/dbraw/zinc/70/58/29/346705829.db2.gz ROMJWDQHMCNRTK-UHFFFAOYSA-N 0 2 268.066 3.216 10 5 CGBELN O=[N+]([O-])c1c(Br)ccc(O)c1C(F)(F)F ZINC000220571827 346295688 /nfs/dbraw/zinc/29/56/88/346295688.db2.gz PHUAXOISNCFUAR-UHFFFAOYSA-N 0 2 286.003 3.082 10 5 CGBELN CCOc1cccc(-c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000095494916 184997767 /nfs/dbraw/zinc/99/77/67/184997767.db2.gz MHEIOXMLBPPDKH-UHFFFAOYSA-N 0 2 259.261 3.366 10 5 CGBELN O=[N+]([O-])c1cc(O)c(C(F)F)cc1Br ZINC000575691539 377966472 /nfs/dbraw/zinc/96/64/72/377966472.db2.gz NTOWVCIAYFAKLJ-UHFFFAOYSA-N 0 2 268.013 3.001 10 5 CGBELN O=[N+]([O-])c1c(C(F)(F)F)cc(O)cc1C(F)(F)F ZINC000143235408 346113306 /nfs/dbraw/zinc/11/33/06/346113306.db2.gz SMOSRGLANIOBRU-UHFFFAOYSA-N 0 2 275.104 3.338 10 5 CGBELN