smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cnnc1-c1ccc([N-]S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000032833641 206092217 /nfs/dbraw/zinc/09/22/17/206092217.db2.gz UNSCAOIPLZOLGD-UHFFFAOYSA-N -2 1 375.366 1.897 50 5 GDBAML O=c1[n-]c(C=Cc2ccc(I)o2)nc([O-])c1[N+](=O)[O-] ZINC000009234824 530550710 /nfs/dbraw/zinc/55/07/10/530550710.db2.gz OPSNZEHPCAVXJI-DUXPYHPUSA-N -2 1 375.078 1.752 50 5 GDBAML Cc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2NCCO)cc1C(=O)[O-] ZINC000023144669 207270226 /nfs/dbraw/zinc/27/02/26/207270226.db2.gz RQILDHMHBJXAKG-UHFFFAOYSA-N -2 1 395.393 1.806 50 5 GDBAML Cc1nc(SCC(=O)Nc2cc(C(=O)[O-])cc([N+](=O)[O-])c2)[n-]c(=O)c1C ZINC000018191238 210216536 /nfs/dbraw/zinc/21/65/36/210216536.db2.gz PMGNFDHACYFTOL-UHFFFAOYSA-N -2 1 378.366 1.724 50 5 GDBAML CS(=O)(=O)Nc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000032833514 530609537 /nfs/dbraw/zinc/60/95/37/530609537.db2.gz UALPIJHXIKMCLJ-UHFFFAOYSA-N -2 1 387.395 1.473 50 5 GDBAML O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(F)c([N+](=O)[O-])c2)c1 ZINC000054795556 222014167 /nfs/dbraw/zinc/01/41/67/222014167.db2.gz WOLFWIUQBRVGOD-UHFFFAOYSA-N -3 1 384.297 1.931 50 5 GDBAML O=C([O-])c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2NCCO)ccc1F ZINC000026540677 570341402 /nfs/dbraw/zinc/34/14/02/570341402.db2.gz ZCKLAZPCAFLCCZ-UHFFFAOYSA-N -2 1 399.356 1.637 50 5 GDBAML