smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2cc3c(cc2[N-]/C1=C1\[N-]c2cc4c(cc2C1=O)OCO4)OCO3	ZINC000104080349	543122980	/nfs/dbraw/zinc/12/29/80/543122980.db2.gz	HHRYTMIXAJNJKY-NXVVXOECSA-N	-2	3	350.286	2.272	40	30		FEEBHL
O=C([O-])COc1c(Br)cc(/C=N/[O-])cc1Br	ZINC000409066715	558690325	/nfs/dbraw/zinc/69/03/25/558690325.db2.gz	MCIXUJYSYRGGQH-KGVSQERTSA-N	-2	3	352.966	2.483	40	30		FEEBHL
O=C([O-])c1ccc2nc(C=C([O-])c3ccc4c(c3)OCO4)c(=O)[nH]c2c1	ZINC000006733643	210692905	/nfs/dbraw/zinc/69/29/05/210692905.db2.gz	VMGCEDMZBNMPKB-QPEQYQDCSA-N	-2	3	352.302	2.244	40	30		FEEBHL
[O-]/N=C(\CN1CCN(C/C(=N\[O-])c2ccccc2)CC1)c1ccccc1	ZINC000104058504	527589290	/nfs/dbraw/zinc/58/92/90/527589290.db2.gz	ILFLQUVVXWLGEO-FLFKKZLDSA-N	-2	3	352.438	2.361	40	30		FEEBHL
CCOC(=O)C(=N[N-]c1cc(-c2ccccc2)[nH]n1)c1nc([O-])cs1	ZINC000005398422	263341098	/nfs/dbraw/zinc/34/10/98/263341098.db2.gz	PKNIZBSVAUBUSR-STZFKDTASA-N	-2	3	357.395	2.080	40	30		FEEBHL
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)cc(Br)c1[O-]	ZINC000006982338	206206909	/nfs/dbraw/zinc/20/69/09/206206909.db2.gz	APMXMHRAYCRRIF-GIDUJCDVSA-N	-2	3	353.176	2.001	40	30		FEEBHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCC#N	ZINC000020027277	522951474	/nfs/dbraw/zinc/95/14/74/522951474.db2.gz	GDNBUUMMDILMGO-UHFFFAOYSA-N	-2	3	369.381	2.252	40	30		FEEBHL
CC(=NNC([S-])=Nc1ccc(S(=O)(=O)[O-])cc1)c1ccccn1	ZINC000016940415	518459877	/nfs/dbraw/zinc/45/98/77/518459877.db2.gz	JJJGHIWJHORGFY-LICLKQGHSA-N	-2	3	350.425	2.450	40	30		FEEBHL
[O-]/N=C(/CN1CCN(C/C(=N/[O-])c2ccccc2)CC1)c1ccccc1	ZINC000104058508	527587247	/nfs/dbraw/zinc/58/72/47/527587247.db2.gz	ILFLQUVVXWLGEO-WRBBJXAJSA-N	-2	3	352.438	2.361	40	30		FEEBHL
CCOC(=O)C(=NN=c1cc(-c2ccccc2)o[n-]1)c1nc([O-])cs1	ZINC000005472349	520396288	/nfs/dbraw/zinc/39/62/88/520396288.db2.gz	RVADGGSQSKBAQN-RGEXLXHISA-N	-2	3	358.379	2.345	40	30		FEEBHL
O=[N+]([O-])c1ccc(N=NCc2cc([N+](=O)[O-])c([O-])cc2[O-])c([N+](=O)[O-])c1	ZINC000105651839	543179089	/nfs/dbraw/zinc/17/90/89/543179089.db2.gz	BHFGRIDNRGKQMY-MKMNVTDBSA-N	-2	3	363.242	2.268	40	30		FEEBHL
O=C1c2cc3c(cc2[N-]/C1=C1/[N-]c2cc4c(cc2C1=O)OCO4)OCO3	ZINC000104080350	222350078	/nfs/dbraw/zinc/35/00/78/222350078.db2.gz	HHRYTMIXAJNJKY-FOCLMDBBSA-N	-2	3	350.286	2.272	40	30		FEEBHL
N=C([S-])NN=Cc1cc(Br)cc(Br)c1[O-]	ZINC000019909472	211261830	/nfs/dbraw/zinc/26/18/30/211261830.db2.gz	KOUSSFCOFUJIJA-BASWHVEKSA-N	-2	3	353.039	2.496	40	30		FEEBHL
[O-]/N=C(/CN1CCN(C/C(=N\[O-])c2ccccc2)CC1)c1ccccc1	ZINC000022947451	527588253	/nfs/dbraw/zinc/58/82/53/527588253.db2.gz	ILFLQUVVXWLGEO-OLAQIDGISA-N	-2	3	352.438	2.361	40	30		FEEBHL