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-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C([O-])=C2ON1c1ccccc1	ZINC000102743379	569819486	/nfs/dbraw/zinc/81/94/86/569819486.db2.gz	CKVUZFWTUJPATH-HBMCJLEFSA-N	-2	3	459.414	3.344	50	5		JGBAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)OCc2cccc([N+](=O)[O-])c2)c1	ZINC000003318275	194279761	/nfs/dbraw/zinc/27/97/61/194279761.db2.gz	CAXZRZCSYXNEAU-UHFFFAOYSA-N	-2	3	458.448	3.467	50	5		JGBAHL
O=C([O-])c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C([O-])=C2ON1c1ccccc1	ZINC000009281311	555050585	/nfs/dbraw/zinc/05/05/85/555050585.db2.gz	CKVUZFWTUJPATH-NJDAHSKKSA-N	-2	3	459.414	3.344	50	5		JGBAHL
CC(=O)[N-]C([N-]c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(C(F)(F)F)C(F)(F)F	ZINC000008445282	194450376	/nfs/dbraw/zinc/45/03/76/194450376.db2.gz	NSJHAOMYGBLJII-UHFFFAOYSA-N	-2	3	492.379	3.253	50	5		JGBAHL
O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	ZINC000226939092	570039452	/nfs/dbraw/zinc/03/94/52/570039452.db2.gz	NATCCOPVGBHQHE-PCCBWWKXSA-N	-2	3	459.414	3.344	50	5		JGBAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)c1	ZINC000024763423	556152513	/nfs/dbraw/zinc/15/25/13/556152513.db2.gz	PCBJTFFOEBRLDI-UHFFFAOYSA-N	-2	3	483.462	3.238	50	5		JGBAHL
O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	ZINC000102710223	569816821	/nfs/dbraw/zinc/81/68/21/569816821.db2.gz	NATCCOPVGBHQHE-PWRODBHTSA-N	-2	3	459.414	3.344	50	5		JGBAHL
COc1ccc([N-]S(=O)(=O)c2cccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)cc1	ZINC000009120238	554912740	/nfs/dbraw/zinc/91/27/40/554912740.db2.gz	SMEUEBMJXVCDKH-UHFFFAOYSA-N	-2	3	463.493	3.205	50	5		JGBAHL
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c1	ZINC000016384216	527393745	/nfs/dbraw/zinc/39/37/45/527393745.db2.gz	GYSPTMLJHKZRSQ-UHFFFAOYSA-N	-2	3	451.457	3.336	50	5		JGBAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	ZINC000020131293	555656149	/nfs/dbraw/zinc/65/61/49/555656149.db2.gz	BOURSPPWKPZKLP-UHFFFAOYSA-N	-2	3	479.449	3.477	50	5		JGBAHL
O=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C([O-])=C2ON1c1ccccc1	ZINC000013768778	555613482	/nfs/dbraw/zinc/61/34/82/555613482.db2.gz	CKVUZFWTUJPATH-PWRODBHTSA-N	-2	3	459.414	3.344	50	5		JGBAHL
COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1	ZINC000002084997	554030703	/nfs/dbraw/zinc/03/07/03/554030703.db2.gz	SQGOFCDMRONKAT-UHFFFAOYSA-N	-2	3	463.493	3.205	50	5		JGBAHL
COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000002866456	554392042	/nfs/dbraw/zinc/39/20/42/554392042.db2.gz	KWIUNNHEVPDIST-UHFFFAOYSA-N	-2	3	463.493	3.205	50	5		JGBAHL
COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	ZINC000016217165	524691248	/nfs/dbraw/zinc/69/12/48/524691248.db2.gz	JGCDEFVTNWISSJ-UHFFFAOYSA-N	-2	3	463.493	3.205	50	5		JGBAHL
O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	ZINC000009316318	555091579	/nfs/dbraw/zinc/09/15/79/555091579.db2.gz	NATCCOPVGBHQHE-NJDAHSKKSA-N	-2	3	459.414	3.344	50	5		JGBAHL
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1	ZINC000003612901	194340854	/nfs/dbraw/zinc/34/08/54/194340854.db2.gz	CQPIFRSPXLOIFF-UHFFFAOYSA-N	-2	3	451.457	3.336	50	5		JGBAHL
O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc([N+](=O)[O-])c2)cc1	ZINC000009316322	555091669	/nfs/dbraw/zinc/09/16/69/555091669.db2.gz	NATCCOPVGBHQHE-QHAWAJNXSA-N	-2	3	459.414	3.344	50	5		JGBAHL
COc1nccnc1[N-]S(=O)(=O)c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc32)cc1	ZINC000008400369	554575509	/nfs/dbraw/zinc/57/55/09/554575509.db2.gz	SWXNEAJKKNKIBG-UHFFFAOYSA-N	-2	3	497.449	3.394	50	5		JGBAHL
O=C([O-])c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C([O-])=C2ON1c1ccccc1	ZINC000102743384	569819461	/nfs/dbraw/zinc/81/94/61/569819461.db2.gz	CKVUZFWTUJPATH-NJYVYQBISA-N	-2	3	459.414	3.344	50	5		JGBAHL