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(/C=C\c1cc(Br)ccc1[O-])/C=C\c1cc(Br)ccc1[O-]	ZINC000004974447	557619248	/nfs/dbraw/zinc/61/92/48/557619248.db2.gz	GHQJYKKGXCSWOF-IOBHVTPZSA-N	-2	3	424.088	4.919	40	30		HJEBHL
C=CCc1cccc(/C=N\c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1[O-]	ZINC000104099764	559157976	/nfs/dbraw/zinc/15/79/76/559157976.db2.gz	JRMRBHYADZUYPM-JLPGSUDCSA-N	-2	3	406.507	4.981	40	30		HJEBHL
O=c1nc(C=Cc2ccc(C=Nc3cccc4ccccc43)cc2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000005704970	557669478	/nfs/dbraw/zinc/66/94/78/557669478.db2.gz	LWDNPHQWKDVFKJ-PPZDZUQXSA-N	-2	3	412.405	4.870	40	30		HJEBHL
O=S(=O)([N-]c1ccc(/C(=N\[O-])c2ccccc2)cc1)c1ccc2ccccc2c1	ZINC000016450758	558792512	/nfs/dbraw/zinc/79/25/12/558792512.db2.gz	ZVUPIOVZEWCOON-VHXPQNKSSA-N	-2	3	402.475	4.867	40	30		HJEBHL
O=C([O-])c1nc(Cl)c(Cl)c(/N=C/c2cc(Br)ccc2[O-])c1Cl	ZINC000016384326	558789025	/nfs/dbraw/zinc/78/90/25/558789025.db2.gz	MQJQRAYOKKVNSA-JJPRUIFNSA-N	-2	3	424.465	4.959	40	30		HJEBHL
O=c1nc(C=Cc2ccc(C=Nc3ccc4ccccc4c3)cc2)c([N+](=O)[O-])c([O-])[n-]1	ZINC000005605122	557664952	/nfs/dbraw/zinc/66/49/52/557664952.db2.gz	UQVNANIITBUWQT-JBFZHCRBSA-N	-2	3	412.405	4.870	40	30		HJEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2N=Cc2nc(-c3ccco3)oc2[O-])cc1	ZINC000016310593	558785357	/nfs/dbraw/zinc/78/53/57/558785357.db2.gz	NHXAMYYKXPRYJT-LPYMAVHISA-N	-2	3	423.450	4.500	40	30		HJEBHL
O=S(=O)(Cc1ccccc1)[N-]c1ccc(Cl)cc1/C(=N/[O-])c1ccccc1	ZINC000006228615	557695094	/nfs/dbraw/zinc/69/50/94/557695094.db2.gz	HHAZFOGDXKFOER-LSDHQDQOSA-N	-2	3	400.887	4.509	40	30		HJEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2/C(=N/[O-])c2ccccc2)cc1	ZINC000005546060	557660533	/nfs/dbraw/zinc/66/05/33/557660533.db2.gz	DNSKUASUJICKLH-LSDHQDQOSA-N	-2	3	400.887	4.676	40	30		HJEBHL
O=C(/C=C/c1ccccc1[O-])C(C(=O)/C=C/c1ccccc1[O-])=C1SCCS1	ZINC000101461106	559147005	/nfs/dbraw/zinc/14/70/05/559147005.db2.gz	KKIPGOSVSIBXEB-WGDLNXRISA-N	-2	3	410.516	4.654	40	30		HJEBHL
O=C(/C=C/c1cc(Br)ccc1[O-])/C=C/c1cc(Br)ccc1[O-]	ZINC000001679982	557280053	/nfs/dbraw/zinc/28/00/53/557280053.db2.gz	GHQJYKKGXCSWOF-IJIVKGSJSA-N	-2	3	424.088	4.919	40	30		HJEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cc(Cl)ccc2[O-])cc1	ZINC000104094080	559157936	/nfs/dbraw/zinc/15/79/36/559157936.db2.gz	QBIJGAKQLQRDLW-LPYMAVHISA-N	-2	3	400.887	4.905	40	30		HJEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2cc(Cl)ccc2[O-])cc1	ZINC000017429163	558827445	/nfs/dbraw/zinc/82/74/45/558827445.db2.gz	QBIJGAKQLQRDLW-XKZIYDEJSA-N	-2	3	400.887	4.905	40	30		HJEBHL