smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009088897	526027681	/nfs/dbraw/zinc/02/76/81/526027681.db2.gz	MOCMJORZPODUMT-NRFANRHFSA-N	-2	1	458.426	4.384	50	30		JIEAML
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000104114646	569841001	/nfs/dbraw/zinc/84/10/01/569841001.db2.gz	ARKYJYCAOOICCC-JBCNATCCSA-N	-2	1	458.426	4.228	50	30		JIEAML
C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)[N-]c4cccc(C(=O)[O-])c4)c3)sc2C1	ZINC000003621101	194341959	/nfs/dbraw/zinc/34/19/59/194341959.db2.gz	HETVTOOYSHCQGK-AWEZNQCLSA-N	-2	1	495.582	4.496	50	30		JIEAML
C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)c3)sc2C1	ZINC000004529192	524721680	/nfs/dbraw/zinc/72/16/80/524721680.db2.gz	SFVJQNFBCQZZHQ-CQSZACIVSA-N	-2	1	495.582	4.496	50	30		JIEAML
N#Cc1c2c(sc1NC(=O)c1cccc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)c1)CCCC2	ZINC000002849675	554377941	/nfs/dbraw/zinc/37/79/41/554377941.db2.gz	GYKLQZOUNYFRKC-UHFFFAOYSA-N	-2	1	481.555	4.250	50	30		JIEAML
COc1ccc(C=NNc2cc(Br)c([O-])c(Br)c2)c(C(=O)[O-])c1OC	ZINC000020392692	523444642	/nfs/dbraw/zinc/44/46/42/523444642.db2.gz	UYKRULDLLUMHLD-FBCYGCLPSA-N	-2	1	474.105	4.079	50	30		JIEAML
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000009088898	526028756	/nfs/dbraw/zinc/02/87/56/526028756.db2.gz	MOCMJORZPODUMT-OAQYLSRUSA-N	-2	1	458.426	4.384	50	30		JIEAML
CC(C)Sc1nc2c(c(=O)[n-]1)[C@H](c1ccc([O-])c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2	ZINC000100991148	569778681	/nfs/dbraw/zinc/77/86/81/569778681.db2.gz	LUFFATYZEHCUEV-MRXNPFEDSA-N	-2	1	456.524	4.085	50	30		JIEAML
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1N=Nc1cccc(-c2cccc(-c3nn[nH]n3)c2)c1[O-]	ZINC000095092808	569721619	/nfs/dbraw/zinc/72/16/19/569721619.db2.gz	IIBBJCNVTRCTDV-HPNDGRJYSA-N	-2	1	466.505	4.047	50	30	investigational	JIEAML
N#Cc1cccc(S(=O)(=O)[N-]c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)c1	ZINC000016044554	556124611	/nfs/dbraw/zinc/12/46/11/556124611.db2.gz	YLGQVDDZVXVLBW-UHFFFAOYSA-N	-2	1	482.370	4.467	50	30		JIEAML
CC(C)Sc1nc2c(c(=O)[n-]1)[C@@H](c1ccc([O-])c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2	ZINC000100991145	569778734	/nfs/dbraw/zinc/77/87/34/569778734.db2.gz	LUFFATYZEHCUEV-INIZCTEOSA-N	-2	1	456.524	4.085	50	30		JIEAML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)/C=C/c3ccc(OCC(=O)[O-])cc3)cc2)cc1	ZINC000016438921	525597302	/nfs/dbraw/zinc/59/73/02/525597302.db2.gz	LXTBARJJPJPZOI-GIDUJCDVSA-N	-2	1	451.500	4.155	50	30		JIEAML
[O-]c1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)c([O-])c1Br	ZINC000001226968	553936292	/nfs/dbraw/zinc/93/62/92/553936292.db2.gz	FUOGBKUKBVUSCS-KEBDBYFISA-N	-2	1	456.134	4.210	50	30		JIEAML
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000104114641	569841080	/nfs/dbraw/zinc/84/10/80/569841080.db2.gz	ARKYJYCAOOICCC-MRJHHRETSA-N	-2	1	458.426	4.228	50	30		JIEAML
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1[O-]	ZINC000100005543	569751065	/nfs/dbraw/zinc/75/10/65/569751065.db2.gz	UPTACDOSBAJZAU-QJOMJCCJSA-N	-2	1	456.325	4.469	50	30		JIEAML
C[C@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)[N-]c4ccc(C(=O)[O-])cc4)c3)sc2C1	ZINC000003621090	194342051	/nfs/dbraw/zinc/34/20/51/194342051.db2.gz	SFVJQNFBCQZZHQ-AWEZNQCLSA-N	-2	1	495.582	4.496	50	30		JIEAML
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1[O-]	ZINC000100149557	569754027	/nfs/dbraw/zinc/75/40/27/569754027.db2.gz	UPTACDOSBAJZAU-HAVVHWLPSA-N	-2	1	456.325	4.469	50	30		JIEAML
C[C@@H]1CCc2c(C#N)c(NC(=O)c3cccc(S(=O)(=O)[N-]c4cccc(C(=O)[O-])c4)c3)sc2C1	ZINC000004529194	524721253	/nfs/dbraw/zinc/72/12/53/524721253.db2.gz	HETVTOOYSHCQGK-CQSZACIVSA-N	-2	1	495.582	4.496	50	30		JIEAML
C=CCN1C(=O)C(=Cc2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[N-]C1=S	ZINC000013940839	555652134	/nfs/dbraw/zinc/65/21/34/555652134.db2.gz	WBYGBIPWCOZRNB-CXUHLZMHSA-N	-2	1	486.933	4.279	50	30		JIEAML