smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(=O)c1-2 ZINC000100070650 559122516 /nfs/dbraw/zinc/12/25/16/559122516.db2.gz IJHLTWABXCIDLM-WMZOPIPTSA-N -2 3 422.397 2.201 50 5 HEBAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(=O)c1-2 ZINC000100070646 559122548 /nfs/dbraw/zinc/12/25/48/559122548.db2.gz IJHLTWABXCIDLM-AEFFLSMTSA-N -2 3 422.397 2.201 50 5 HEBAHL CCC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101765818 560799608 /nfs/dbraw/zinc/79/96/08/560799608.db2.gz XYGWGUZWNWBLOF-GFCCVEGCSA-N -2 3 403.420 2.144 50 5 HEBAHL Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC000095447954 568612506 /nfs/dbraw/zinc/61/25/06/568612506.db2.gz XVEKQOBMHCMYPZ-UHFFFAOYSA-N -2 3 403.413 2.215 50 5 HEBAHL Cc1ccc(S(=O)(=O)[N-]c2nn[n-]c2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008694927 571102610 /nfs/dbraw/zinc/10/26/10/571102610.db2.gz VHCBFEVFELWVBR-UHFFFAOYSA-N -2 3 402.392 2.074 50 5 HEBAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(=O)c1-2 ZINC000012412831 569400857 /nfs/dbraw/zinc/40/08/57/569400857.db2.gz IJHLTWABXCIDLM-FUHWJXTLSA-N -2 3 422.397 2.201 50 5 HEBAHL CCC(=O)N1N=C(c2c(=O)[n-]c(=S)n(C)c2[O-])C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101765812 560799445 /nfs/dbraw/zinc/79/94/45/560799445.db2.gz XYGWGUZWNWBLOF-LBPRGKRZSA-N -2 3 403.420 2.144 50 5 HEBAHL CCOC(=O)c1[n-]n(-c2ccc(C)cc2)c2c([O-])n(-c3ccccc3[N+](=O)[O-])c(=O)c1-2 ZINC000100070641 559122564 /nfs/dbraw/zinc/12/25/64/559122564.db2.gz IJHLTWABXCIDLM-SJLPKXTDSA-N -2 3 422.397 2.201 50 5 HEBAHL