smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)c1	ZINC000002860311	552203832	/nfs/dbraw/zinc/20/38/32/552203832.db2.gz	YGRBRMJSKIXJAC-UHFFFAOYSA-N	-2	0	520.317	4.109	50	5		KIBARL
O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c1	ZINC000003090127	552286302	/nfs/dbraw/zinc/28/63/02/552286302.db2.gz	JGTMFOSVZOXOKD-UHFFFAOYSA-N	-2	0	528.524	4.258	50	5		KIBARL
Cc1c2cc3nc(cc4nc(cc5[nH]c(cc([nH]2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c([C@H](O)CO)c4C)c([C@H](O)CO)c3C	ZINC000004208899	552448908	/nfs/dbraw/zinc/44/89/08/552448908.db2.gz	WRQJLUSVKWZBFM-LOYHVIPDSA-N	-2	0	630.698	4.189	50	5		KIBARL
O=C1c2cc(S(=O)(=O)[N-]c3ccccc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)[N-]c1ccccc1)cc2[N+](=O)[O-]	ZINC000005344909	552497724	/nfs/dbraw/zinc/49/77/24/552497724.db2.gz	XVJDVLGVXZNOLQ-UHFFFAOYSA-N	-2	0	580.556	4.316	50	5		KIBARL
CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)[N-]c4ccc(NC(C)=O)cc4)cc2[N+](=O)[O-])C3=O)cc1	ZINC000005344927	552497658	/nfs/dbraw/zinc/49/76/58/552497658.db2.gz	BMHYAKSTJIAIFA-UHFFFAOYSA-N	-2	0	694.660	4.233	50	5		KIBARL
O=C([O-])c1cc(NC(=O)c2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)cc(C(=O)[O-])c1	ZINC000008425622	553016129	/nfs/dbraw/zinc/01/61/29/553016129.db2.gz	WFDKIXSUEHKTJS-UHFFFAOYSA-N	-2	0	525.429	4.197	50	5		KIBARL
O=c1oc2ccccc2c([O-])c1C(c1cc2c(cc1[N+](=O)[O-])OCO2)c1c(=O)oc2ccccc2c1[O-]	ZINC000008440813	553038718	/nfs/dbraw/zinc/03/87/18/553038718.db2.gz	IHCOPGSWOIAIJD-UHFFFAOYSA-N	-2	0	501.403	4.128	50	5	biogenic	KIBARL
COc1c(O)cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1[N+](=O)[O-]	ZINC000013635192	553478847	/nfs/dbraw/zinc/47/88/47/553478847.db2.gz	ATNZLSPMJKRZAW-UHFFFAOYSA-N	-2	0	503.419	4.113	50	5		KIBARL
O=C(OCc1ccc(Br)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000015981630	553548873	/nfs/dbraw/zinc/54/88/73/553548873.db2.gz	XOOBLNBBNPXHRK-UHFFFAOYSA-N	-2	0	507.318	4.221	50	5		KIBARL
CN(C)c1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1[N+](=O)[O-]	ZINC000018193017	553608317	/nfs/dbraw/zinc/60/83/17/553608317.db2.gz	GQCASSHQNOUBBM-UHFFFAOYSA-N	-2	0	500.463	4.465	50	5	biogenic	KIBARL
Cc1noc([N-]S(=O)(=O)c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1C	ZINC000097983371	554009146	/nfs/dbraw/zinc/00/91/46/554009146.db2.gz	JCBRQNIPAAGZDR-UHFFFAOYSA-N	-2	0	595.619	4.488	50	5		KIBARL
Cc1cc([N-]S(=O)(=O)c2ccc(Nc3nc4ccccc4nc3[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)nc(C)n1	ZINC000097983889	554012833	/nfs/dbraw/zinc/01/28/33/554012833.db2.gz	MIWIISWSFHAYBS-UHFFFAOYSA-N	-2	0	606.646	4.290	50	5		KIBARL
COC(=O)c1ccc(COC(=O)c2cc(-c3ccc(C=Cc4nc([O-])c([N+](=O)[O-])c(=O)[n-]4)o3)ccc2Cl)o1	ZINC000100170240	554237879	/nfs/dbraw/zinc/23/78/79/554237879.db2.gz	CJLSBWGOUGZWJR-WEVVVXLNSA-N	-2	0	541.856	4.204	50	5		KIBARL
O=C(Nc1ccc([N+](=O)[O-])cc1[O-])c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc([N+](=O)[O-])cc4[O-])cc3C2=O)cc1	ZINC000100499581	554405277	/nfs/dbraw/zinc/40/52/77/554405277.db2.gz	RQNOXLKEFHHGQC-UHFFFAOYSA-N	-2	0	583.469	4.219	50	5		KIBARL
O=c1oc2ccccc2c([O-])c1C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-])c1c(=O)oc2ccccc2c1[O-]	ZINC000100520174	554409271	/nfs/dbraw/zinc/40/92/71/554409271.db2.gz	PIYFMBRCPOEBAG-UHFFFAOYSA-N	-3	0	518.390	4.013	50	5	biogenic	KIBARL
O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1	ZINC000102909697	555142497	/nfs/dbraw/zinc/14/24/97/555142497.db2.gz	OHGYTMIOBCQNSH-UHFFFAOYSA-N	-2	0	524.429	4.160	50	5		KIBARL
CCc1cccc(CC)c1NC(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000102925801	555150186	/nfs/dbraw/zinc/15/01/86/555150186.db2.gz	XQRCIVTXQFUDAS-UHFFFAOYSA-N	-2	0	527.555	4.022	50	5		KIBARL
COc1ccc([O-])c(C(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c2)c1	ZINC000102988368	555191575	/nfs/dbraw/zinc/19/15/75/555191575.db2.gz	OVRILIVJKDDRHT-UHFFFAOYSA-N	-2	0	528.930	4.180	50	5		KIBARL
CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(=O)OCC	ZINC000169683765	571558310	/nfs/dbraw/zinc/55/83/10/571558310.db2.gz	FNKCUPHECPTCHT-UHFFFAOYSA-N	-2	0	646.503	4.239	50	5		KIBARL