smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1[C@@H]2C=C[C@H]1[C@@H](c1c3ccc([O-])cc3oc3cc(=O)ccc1-3)[C@H]2C(=O)[O-] ZINC000005048635 204188251 /nfs/dbraw/zinc/18/82/51/204188251.db2.gz RKDKSNZPPNIPBB-ZKLJAUODSA-N -2 0 362.381 3.840 40 5 FHBBRL CCc1nc2cc3nc(CC)c(C)c(C(=O)[O-])c3cc2c(C(=O)[O-])c1C ZINC000004361046 204135045 /nfs/dbraw/zinc/13/50/45/204135045.db2.gz JZNROAMPUCAQSR-UHFFFAOYSA-N -2 0 352.390 3.921 40 5 FHBBRL O=c1[n-]c(C=Cc2ccc(Sc3ccccc3)o2)nc([O-])c1[N+](=O)[O-] ZINC000409339424 570751665 /nfs/dbraw/zinc/75/16/65/570751665.db2.gz VJYPPABFHYGGMO-SOFGYWHQSA-N -2 0 357.347 3.711 40 5 FHBBRL C[C@@H]1[C@@H]2C=C[C@H]1[C@@H](c1c3ccc([O-])cc3oc3cc(=O)ccc1-3)[C@H]2C(=O)[O-] ZINC000005048638 207076611 /nfs/dbraw/zinc/07/66/11/207076611.db2.gz RKDKSNZPPNIPBB-SRXLXYPVSA-N -2 0 362.381 3.840 40 5 FHBBRL O=c1[n-]c(C=Cc2cccc(OCc3ccccc3)c2)nc([O-])c1[N+](=O)[O-] ZINC000409352228 570752615 /nfs/dbraw/zinc/75/26/15/570752615.db2.gz XCQQSQGCVGTRKQ-KTKRTIGZSA-N -2 0 365.345 3.545 40 5 FHBBRL O=C([O-])CCC1(CCC(=O)[O-])c2ccccc2-c2ccc([N+](=O)[O-])cc21 ZINC000255188234 571321044 /nfs/dbraw/zinc/32/10/44/571321044.db2.gz JBKOLFOIIZRVMW-UHFFFAOYSA-N -2 0 355.346 3.591 40 5 FHBBRL O=c1[n-]c(C=Cc2c3ccccc3cc3ccccc32)nc([O-])c1[N+](=O)[O-] ZINC000009010324 570437712 /nfs/dbraw/zinc/43/77/12/570437712.db2.gz CDEKZUZNZLTVND-KTKRTIGZSA-N -2 0 359.341 3.861 40 5 FHBBRL COc1ccc([N-]C(=S)Sc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000006247909 571167917 /nfs/dbraw/zinc/16/79/17/571167917.db2.gz AFTKIVPAIIHFCJ-UHFFFAOYSA-N -2 0 364.404 3.791 40 5 FHBBRL COc1ccc([N-]C(=S)Sc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1 ZINC000006398310 571183420 /nfs/dbraw/zinc/18/34/20/571183420.db2.gz XRJYBWORLNTBAN-UHFFFAOYSA-N -2 0 364.404 3.791 40 5 FHBBRL O=C([O-])/C(=C/c1cc([N+](=O)[O-])ccc1[O-])Sc1nc2ccccc2o1 ZINC000038276118 571359970 /nfs/dbraw/zinc/35/99/70/571359970.db2.gz VZHOMJPUICEKMI-ZSOIEALJSA-N -2 0 358.331 3.659 40 5 FHBBRL