smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1CN1C[C@H](O)Cn1ccnc1[N+](=O)[O-]	ZINC000001584211	177279442	/nfs/dbraw/zinc/27/94/42/177279442.db2.gz	AFLZZBWHQVDQKY-HTVOERESSA-N	0	0	226.236	-0.144	1	5		BBBFRN
C[C@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000013383607	571700178	/nfs/dbraw/zinc/70/01/78/571700178.db2.gz	UEFRDQSMQXDWTO-IUCAKERBSA-O	0	0	248.299	-0.150	1	5	endogenous,in-man	BBBFRN
C[C@@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000013383608	525749226	/nfs/dbraw/zinc/74/92/26/525749226.db2.gz	UEFRDQSMQXDWTO-BDAKNGLRSA-O	0	0	248.299	-0.150	1	5	endogenous,in-man	BBBFRN
C[C@H](CO)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000013383614	717107721	/nfs/dbraw/zinc/10/77/21/717107721.db2.gz	HDPYQHJMKLMOQC-RKDXNWHRSA-O	0	0	248.299	-0.293	1	5		BBBFRN
COc1nc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]	ZINC000013755435	175396420	/nfs/dbraw/zinc/39/64/20/175396420.db2.gz	BHKMWAQSROIMFF-UHFFFAOYSA-N	0	0	238.159	-0.060	1	5		BBBFRN
O=[N+]([O-])c1nccn1[C@H]1C=CO[C@H](CO)[C@H]1O	ZINC000026479428	188283534	/nfs/dbraw/zinc/28/35/34/188283534.db2.gz	ANGGMILMRRHLMA-RNJXMRFFSA-N	0	0	241.203	-0.402	1	5		BBBFRN
C[C@@H]([C@H](O)Cn1ccnc1[N+](=O)[O-])N1CC1	ZINC000027186837	176012049	/nfs/dbraw/zinc/01/20/49/176012049.db2.gz	MBFSEKWTSIQCCD-JGVFFNPUSA-N	0	0	226.236	-0.144	1	5		BBBFRN
O=CN[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000028758843	182854286	/nfs/dbraw/zinc/85/42/86/182854286.db2.gz	OQUBINKQFMBTJE-UWVGGRQHSA-N	0	0	240.215	-0.265	1	5		BBBFRN
O=CN[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000028758848	182854226	/nfs/dbraw/zinc/85/42/26/182854226.db2.gz	OQUBINKQFMBTJE-VHSXEESVSA-N	0	0	240.215	-0.265	1	5		BBBFRN
NC(=O)c1cnn(-c2ccncc2[N+](=O)[O-])c1N	ZINC000040846282	181310377	/nfs/dbraw/zinc/31/03/77/181310377.db2.gz	VLIAHZRSBOUGJO-UHFFFAOYSA-N	0	0	248.202	-0.143	1	5		BBBFRN
O=[N+]([O-])c1nccn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1F	ZINC000045334489	188297609	/nfs/dbraw/zinc/29/76/09/188297609.db2.gz	GITQTQOIFCIMES-GBNDHIKLSA-N	0	0	247.182	-0.620	1	5		BBBFRN
O=c1cnn(-c2ccc([N+](=O)[O-])cc2)c(=O)[n-]1	ZINC000084462408	183007485	/nfs/dbraw/zinc/00/74/85/183007485.db2.gz	KLIGHNONINJMLY-UHFFFAOYSA-N	0	0	234.171	-0.171	1	5		BBBFRN
C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CCO	ZINC000085589570	571785242	/nfs/dbraw/zinc/78/52/42/571785242.db2.gz	QJGJXKFJFRSERW-QMMMGPOBSA-O	0	0	234.272	-0.539	1	5	endogenous,in-man	BBBFRN
C[N+](C)(C)C[C@H](O)[C@H]1OC(=O)C(O)=C1[O-]	ZINC000100855879	177487319	/nfs/dbraw/zinc/48/73/19/177487319.db2.gz	VEBGZGKOXFCXJR-YLWLKBPMSA-O	0	0	218.229	-0.694	1	5		BBBFRN
C[N+](C)(C)C[C@@H](O)[C@H]1OC(=O)C(O)=C1[O-]	ZINC000100855881	177486716	/nfs/dbraw/zinc/48/67/16/177486716.db2.gz	VEBGZGKOXFCXJR-SVGQVSJJSA-O	0	0	218.229	-0.694	1	5		BBBFRN
C[N+](C)(C)C[C@H](O)[C@@H]1OC(=O)C(O)=C1[O-]	ZINC000100855884	717144103	/nfs/dbraw/zinc/14/41/03/717144103.db2.gz	VEBGZGKOXFCXJR-XNCJUZBTSA-O	0	0	218.229	-0.694	1	5		BBBFRN
C[N+](C)(C)C[C@@H](O)[C@@H]1OC(=O)C(O)=C1[O-]	ZINC000100855885	717144221	/nfs/dbraw/zinc/14/42/21/717144221.db2.gz	VEBGZGKOXFCXJR-XRGYYRRGSA-O	0	0	218.229	-0.694	1	5		BBBFRN
Cn1c([C@H](O)C[N+](=O)[O-])cnc1[N+](=O)[O-]	ZINC000169324520	180625853	/nfs/dbraw/zinc/62/58/53/180625853.db2.gz	RDTIJPHREFZQMF-RXMQYKEDSA-N	0	0	216.153	-0.362	1	5		BBBFRN
C[NH+](C)CC1=c2ccc([N+](=O)[O-])cc2=NC1	ZINC000086864049	386958980	/nfs/dbraw/zinc/95/89/80/386958980.db2.gz	CBBMJGZSWLAWBZ-UHFFFAOYSA-N	0	0	219.244	-0.060	2	5		BBBFRN
CC(=O)C1=c2c(cccc2[N+](=O)[O-])=NC1	ZINC000095079661	188145135	/nfs/dbraw/zinc/14/51/35/188145135.db2.gz	DTNLNWYYPJOHIK-UHFFFAOYSA-N	0	0	204.185	-0.032	2	5		BBBFRN
Cn1nc([N+](=O)[O-])nc1N1CCN(C)CC1	ZINC000006995544	173095874	/nfs/dbraw/zinc/09/58/74/173095874.db2.gz	FBABPKLVSVXQBT-UHFFFAOYSA-N	0	0	226.240	-0.525	3	5		BBBFRN