smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1OC	ZINC000038756340	569807280	/nfs/dbraw/zinc/80/72/80/569807280.db2.gz	ZXBZOEUJXDOVLB-UHFFFAOYSA-N	-2	1	477.524	1.446	40	0		JDABML
Nc1cc(=O)[n-]c(SCCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)n1	ZINC000054363701	569590293	/nfs/dbraw/zinc/59/02/93/569590293.db2.gz	OVWPNJNLYYTTDE-UHFFFAOYSA-N	-2	1	452.543	1.730	40	0		JDABML
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)c(Br)c1[O-]	ZINC000408589760	570208854	/nfs/dbraw/zinc/20/88/54/570208854.db2.gz	FJNPGBOOKYHPQD-QHHAFSJGSA-N	-2	1	450.039	1.903	40	0		JDABML
O=C([O-])COc1c(Br)cc(I)cc1/C=C1\NC(=O)[N-]C1=O	ZINC000016383187	527615214	/nfs/dbraw/zinc/61/52/14/527615214.db2.gz	HYXHRHAYDIJJEH-WAPJZHGLSA-N	-2	1	467.013	1.697	40	0		JDABML
Cn1c([O-])c(C(c2ccc(C(=O)[O-])cc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409101529	570128539	/nfs/dbraw/zinc/12/85/39/570128539.db2.gz	YSTPPPFQOLJMQW-UHFFFAOYSA-N	-2	1	476.536	1.510	40	0		JDABML
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(I)cc2)cc1	ZINC000016321114	519679062	/nfs/dbraw/zinc/67/90/62/519679062.db2.gz	JVUVISZYIQKZAO-UHFFFAOYSA-N	-2	1	480.305	1.917	40	0		JDABML
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)ccc1OC	ZINC000030866332	556383526	/nfs/dbraw/zinc/38/35/26/556383526.db2.gz	YJFKQWDQEUQCTK-UHFFFAOYSA-N	-2	1	491.551	1.755	40	0		JDABML
O=C1[N-]C(=O)/C(=C\c2cc(I)c([O-])c(I)c2)N1	ZINC000111506903	569860989	/nfs/dbraw/zinc/86/09/89/569860989.db2.gz	LRRWJURNHFQIBJ-XVNBXDOJSA-N	-2	1	455.977	1.782	40	0		JDABML
O=C([O-])CN1C(=O)N/C(=C\c2cc(Br)cc(I)c2[O-])C1=O	ZINC000408598232	569967899	/nfs/dbraw/zinc/96/78/99/569967899.db2.gz	YHAISOKFLDMVIR-WAPJZHGLSA-N	-2	1	467.013	1.737	40	0		JDABML
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1OC	ZINC000020460627	521747162	/nfs/dbraw/zinc/74/71/62/521747162.db2.gz	KKHQIRFKKFZUGF-UHFFFAOYSA-N	-2	1	491.551	1.837	40	0		JDABML
O=C([O-])COc1c(Br)cc(I)cc1/C=C1/NC(=O)[N-]C1=O	ZINC000009260042	555034509	/nfs/dbraw/zinc/03/45/09/555034509.db2.gz	HYXHRHAYDIJJEH-KRXBUXKQSA-N	-2	1	467.013	1.697	40	0		JDABML