smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)cc1OC	ZINC000013124697	568998428	/nfs/dbraw/zinc/99/84/28/568998428.db2.gz	BNZSXSBVKOHPTN-PLNGDYQASA-N	-2	1	422.191	2.337	50	30		HEEAML
C#CCOc1c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)cc1OC	ZINC000009234840	568986293	/nfs/dbraw/zinc/98/62/93/568986293.db2.gz	BNZSXSBVKOHPTN-SNAWJCMRSA-N	-2	1	422.191	2.337	50	30		HEEAML
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000033333145	519124701	/nfs/dbraw/zinc/12/47/01/519124701.db2.gz	ZCAXTHGRXDCTHG-JYRVWZFOSA-N	-2	1	404.444	2.374	50	30		HEEAML
O=C([O-])Cc1sc(NN=Cc2cccc(OC(=O)c3cccc(F)c3)c2)nc1[O-]	ZINC000006974585	569193044	/nfs/dbraw/zinc/19/30/44/569193044.db2.gz	QUOUBNIVQCRRQO-LKKXKRCMSA-N	-2	1	415.402	2.441	50	30		HEEAML
Cc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3)cc2)no1	ZINC000008618137	569390015	/nfs/dbraw/zinc/39/00/15/569390015.db2.gz	DYSCIQKRKCBUFB-UHFFFAOYSA-N	-2	1	418.456	2.456	50	30		HEEAML
O=c1cn[n-]c(=S)n1N=Cc1cc(Br)c([O-])c(Br)c1	ZINC000011990253	559209887	/nfs/dbraw/zinc/20/98/87/559209887.db2.gz	JRANOZNGLATVLM-LZWSPWQCSA-N	-2	1	406.059	2.414	50	30		HEEAML
CC(=N[N-]c1nc(O)c(CC(=O)Nc2ccc(C(=O)[O-])cc2)s1)c1ccco1	ZINC000033678375	518450950	/nfs/dbraw/zinc/45/09/50/518450950.db2.gz	PGJMXSBUTIYJMV-YYLUKMIBSA-N	-2	1	400.416	2.318	50	30		HEEAML
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(OCC)c2)C(=O)[N-]C1=S	ZINC000002995024	568606603	/nfs/dbraw/zinc/60/66/03/568606603.db2.gz	MDQPPGXCQIRYPV-IZZDOVSWSA-N	-2	1	424.862	2.015	50	30		HEEAML
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C([O-])=CC(=O)c2ccc(C)cc2)cc1	ZINC000101355072	560792255	/nfs/dbraw/zinc/79/22/55/560792255.db2.gz	ZVNBFMUKGTYHFF-WQRHYEAKSA-N	-2	1	402.428	2.083	50	30		HEEAML
N#Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nncs3)cc2)cc1	ZINC000095445370	568611748	/nfs/dbraw/zinc/61/17/48/568611748.db2.gz	ZBQCQILQKQLADX-UHFFFAOYSA-N	-2	1	421.485	2.011	50	30		HEEAML
O=c1cn[n-]c(=S)n1N=Cc1cc(Br)c([O-])c(Br)c1	ZINC000334159320	571050411	/nfs/dbraw/zinc/05/04/11/571050411.db2.gz	JRANOZNGLATVLM-UHFFFAOYSA-N	-2	1	406.059	2.040	50	30		HEEAML
O=S(=O)([O-])c1cc([O-])c2c(c1)cc(S(=O)(=O)[O-])cc2/N=C/c1ccccc1O	ZINC000001569576	557272885	/nfs/dbraw/zinc/27/28/85/557272885.db2.gz	DUCCKQSNXPFEGT-GIJQJNRQSA-N	-3	1	423.424	2.495	50	30	in-vitro	HEEAML
N#CCCN1CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)CC1	ZINC000032961959	526460553	/nfs/dbraw/zinc/46/05/53/526460553.db2.gz	HLXDJWLSYVLDNP-UHFFFAOYSA-N	-2	1	414.487	2.221	50	30		HEEAML
CC(=N[N-]c1nc(O)c(CC(=O)Nc2ccc(C(=O)[O-])cc2)s1)c1ccco1	ZINC000033678374	518450499	/nfs/dbraw/zinc/45/04/99/518450499.db2.gz	PGJMXSBUTIYJMV-LKEIMFIWSA-N	-2	1	400.416	2.318	50	30		HEEAML