smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000000035764	344017000	/nfs/dbraw/zinc/01/70/00/344017000.db2.gz	OCYJXSUPZMNXEN-BDAKNGLRSA-N	0	3	212.205	-0.052	50	5		BBBAHN
N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000000035765	386134255	/nfs/dbraw/zinc/13/42/55/386134255.db2.gz	OCYJXSUPZMNXEN-RKDXNWHRSA-N	0	3	212.205	-0.052	50	5	in-vitro	BBBAHN
N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000000035766	344016210	/nfs/dbraw/zinc/01/62/10/344016210.db2.gz	OCYJXSUPZMNXEN-IUCAKERBSA-N	0	3	212.205	-0.052	50	5	in-vitro	BBBAHN
N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000000035767	344016230	/nfs/dbraw/zinc/01/62/30/344016230.db2.gz	OCYJXSUPZMNXEN-DTWKUNHWSA-N	0	3	212.205	-0.052	50	5		BBBAHN
[NH3+]CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000002585293	181397295	/nfs/dbraw/zinc/39/72/95/181397295.db2.gz	YNQAHCRZFJEDMN-UHFFFAOYSA-N	0	3	245.260	-0.168	50	5		BBBAHN
CN(C)CCNc1ncnc(N)c1[N+](=O)[O-]	ZINC000003912507	385937550	/nfs/dbraw/zinc/93/75/50/385937550.db2.gz	FHWAEXUHNLEMIN-UHFFFAOYSA-N	0	3	226.240	-0.060	50	5		BBBAHN
O=[N+]([O-])C1CNC=C(Br)[C@@H]1O	ZINC000009193743	373564057	/nfs/dbraw/zinc/56/40/57/373564057.db2.gz	YZIDYPJLZGGULQ-WHFBIAKZSA-N	0	3	223.026	-0.168	50	5		BBBAHN
O=[N+]([O-])C1CNC=C(Br)[C@H]1O	ZINC000009203911	373567895	/nfs/dbraw/zinc/56/78/95/373567895.db2.gz	YZIDYPJLZGGULQ-CRCLSJGQSA-N	0	3	223.026	-0.168	50	5		BBBAHN
O=[N+]([O-])C1CNC=C(Br)[C@H]1O	ZINC000009203918	370422998	/nfs/dbraw/zinc/42/29/98/370422998.db2.gz	YZIDYPJLZGGULQ-RFZPGFLSSA-N	0	3	223.026	-0.168	50	5		BBBAHN
O=[N+]([O-])C1CNC=C(Br)[C@@H]1O	ZINC000009203926	182919700	/nfs/dbraw/zinc/91/97/00/182919700.db2.gz	YZIDYPJLZGGULQ-UHNVWZDZSA-N	0	3	223.026	-0.168	50	5		BBBAHN
O=c1[n-]c(=O)n2c3c1nc1ccccc1[n+]3CC2	ZINC000038352257	183008968	/nfs/dbraw/zinc/00/89/68/183008968.db2.gz	QORCKORTSVZHAK-UHFFFAOYSA-O	0	3	241.230	-0.097	50	5		BBBAHN
CN(C)CCNc1ncc([N+](=O)[O-])c(N)n1	ZINC000071287876	388276851	/nfs/dbraw/zinc/27/68/51/388276851.db2.gz	WGKFDAVWDCKQSY-UHFFFAOYSA-N	0	3	226.240	-0.060	50	5		BBBAHN
NC(CO)(CO)[C@@H](O)c1ccccc1[N+](=O)[O-]	ZINC000096027492	371382424	/nfs/dbraw/zinc/38/24/24/371382424.db2.gz	JOBLYRMWTOMJLX-VIFPVBQESA-N	0	3	242.231	-0.690	50	5		BBBAHN
NC(CO)(CO)[C@H](O)c1ccccc1[N+](=O)[O-]	ZINC000096027493	371382484	/nfs/dbraw/zinc/38/24/84/371382484.db2.gz	JOBLYRMWTOMJLX-SECBINFHSA-N	0	3	242.231	-0.690	50	5		BBBAHN
C[NH+]1CCN(c2nc([N+](=O)[O-])n[n-]2)CC1	ZINC000536953123	384803564	/nfs/dbraw/zinc/80/35/64/384803564.db2.gz	JCRZNMCCVIYABL-UHFFFAOYSA-N	0	3	212.213	-0.535	50	5		BBBAHN
CC[NH+]1CCN(c2nc([N+](=O)[O-])n[n-]2)CC1	ZINC000536954667	384803600	/nfs/dbraw/zinc/80/36/00/384803600.db2.gz	XKRHKNUQRCJQEP-UHFFFAOYSA-N	0	3	226.240	-0.145	50	5		BBBAHN