smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)nn1	ZINC000002208273	554093741	/nfs/dbraw/zinc/09/37/41/554093741.db2.gz	NGUWFLFODPEDAQ-UHFFFAOYSA-N	-2	0	465.469	1.995	50	5		JDBARL
Nc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43	ZINC000002568334	554236758	/nfs/dbraw/zinc/23/67/58/554236758.db2.gz	FZWIIGKQNLYDQI-UHFFFAOYSA-N	-3	0	457.463	1.906	50	5	in-vitro	JDBARL
CSc1nc([O-])c(C(c2ccc([N+](=O)[O-])cc2)c2c([O-])nc(SC)n(C)c2=O)c(=O)n1C	ZINC000016225619	526214090	/nfs/dbraw/zinc/21/40/90/526214090.db2.gz	DKRVGPVSLZHPGZ-UHFFFAOYSA-N	-2	0	477.524	1.817	50	5		JDBARL
O=c1c2ccc3oc4c(cc(S(=O)(=O)[O-])cc4S(=O)(=O)[O-])c4ccc(c(=O)n1CCO)c2c34	ZINC000025540664	556219642	/nfs/dbraw/zinc/21/96/42/556219642.db2.gz	CPAHWCXCAXMVFR-UHFFFAOYSA-N	-2	0	491.455	1.338	50	5		JDBARL
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](CSc2ccc(C(=O)[O-])cc2[N+](=O)[O-])C(=O)[O-])cc1	ZINC000003025097	194211130	/nfs/dbraw/zinc/21/11/30/194211130.db2.gz	VVGRPBKWXZFWAU-CQSZACIVSA-N	-2	0	483.480	1.775	50	5		JDBARL
CN1CCN(c2ccc(S(=O)(=O)Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)cc2[N+](=O)[O-])CC1	ZINC000015799182	556007391	/nfs/dbraw/zinc/00/73/91/556007391.db2.gz	MWSJSUKXPHCRBB-UHFFFAOYSA-N	-2	0	464.456	1.544	50	5		JDBARL
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CSc2ccc(C(=O)[O-])cc2[N+](=O)[O-])C(=O)[O-])cc1	ZINC000003025095	194211167	/nfs/dbraw/zinc/21/11/67/194211167.db2.gz	VVGRPBKWXZFWAU-AWEZNQCLSA-N	-2	0	483.480	1.775	50	5		JDBARL
O=C([O-])c1cc([N+](=O)[O-])c(N[C@@H](CS(=O)(=O)Cc2cccc(F)c2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020664765	195197772	/nfs/dbraw/zinc/19/77/72/195197772.db2.gz	ICFFLFCGQADGCW-LBPRGKRZSA-N	-2	0	471.375	1.820	50	5		JDBARL
O=C([O-])c1ccc(-n2[n-]c(=O)c3cc4c(cc3c2=O)c(=O)[n-]n(-c2ccc(C(=O)[O-])cc2)c4=O)cc1	ZINC000020120533	555655202	/nfs/dbraw/zinc/65/52/02/555655202.db2.gz	FAQMUABVONLIOO-UHFFFAOYSA-N	-4	0	486.396	1.892	50	5		JDBARL
O=C([O-])c1cc([N+](=O)[O-])c(N[C@H](CS(=O)(=O)Cc2cccc(F)c2)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000020664762	195197861	/nfs/dbraw/zinc/19/78/61/195197861.db2.gz	ICFFLFCGQADGCW-GFCCVEGCSA-N	-2	0	471.375	1.820	50	5		JDBARL
Cn1c([O-])c(C(c2cccc([N+](=O)[O-])c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000013511067	555483102	/nfs/dbraw/zinc/48/31/02/555483102.db2.gz	ROZCMOBXBAYXDM-UHFFFAOYSA-N	-2	0	477.524	1.720	50	5		JDBARL