smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NS(=O)(=O)c1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)s1	ZINC000004286985	351317439	/nfs/dbraw/zinc/31/74/39/351317439.db2.gz	HQYILIGGLRWEOU-UHFFFAOYSA-N	1	0	292.342	-0.287	50	5		CBBARO
C[NH2+]C[C@@H]1CCCN1c1ncc([N+](=O)[O-])c(N)n1	ZINC000420215973	420250274	/nfs/dbraw/zinc/25/02/74/420250274.db2.gz	SSHQESUJMWTJKE-ZETCQYMHSA-N	1	0	252.278	0.155	50	5		CBBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1(O)C[NH2+]C1	ZINC000311407623	656145571	/nfs/dbraw/zinc/14/55/71/656145571.db2.gz	XNUNEBWIOCHIPF-UHFFFAOYSA-N	1	0	287.297	-0.793	50	5		CBBARO
O=C(Cn1cc(Cl)c([N+](=O)[O-])n1)N1CC[NH2+]CC1	ZINC000019957681	351352971	/nfs/dbraw/zinc/35/29/71/351352971.db2.gz	UTWWSSASUSXVAN-UHFFFAOYSA-N	1	0	273.680	-0.124	50	5		CBBARO
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCC[NH3+])n1	ZINC000012446632	351334015	/nfs/dbraw/zinc/33/40/15/351334015.db2.gz	IGCIZPFQZFGMKU-UHFFFAOYSA-N	1	0	295.259	-0.780	50	5		CBBARO
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C2N1CC[NH2+]CC1	ZINC000095481811	285143739	/nfs/dbraw/zinc/14/37/39/285143739.db2.gz	OLASGDAHAZVKSY-UHFFFAOYSA-N	1	0	296.308	-0.051	50	5		CBBARO
NS(=O)(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000008418142	372755908	/nfs/dbraw/zinc/75/59/08/372755908.db2.gz	IEOMVJMFJSKYQG-UHFFFAOYSA-N	1	0	286.313	-0.348	50	5		CBBARO
C[NH2+]C[C@H]1CCCN1c1ncc([N+](=O)[O-])c(N)n1	ZINC000420215970	420248941	/nfs/dbraw/zinc/24/89/41/420248941.db2.gz	SSHQESUJMWTJKE-SSDOTTSWSA-N	1	0	252.278	0.155	50	5		CBBARO
[NH3+]C1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000087589864	656053235	/nfs/dbraw/zinc/05/32/35/656053235.db2.gz	HRWZQOYOIGCMIX-UHFFFAOYSA-N	1	0	257.271	-0.074	50	5		CBBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC1C[NH2+]C1	ZINC000090289348	351741219	/nfs/dbraw/zinc/74/12/19/351741219.db2.gz	AVUSXHQFUXBPJT-UHFFFAOYSA-N	1	0	257.271	-0.155	50	5		CBBARO
C[N+](C)(CCO)CCn1cnc2c1ncnc2N	ZINC000003999842	169928555	/nfs/dbraw/zinc/92/85/55/169928555.db2.gz	YEGYPEPBHBRXIL-UHFFFAOYSA-N	1	0	251.314	-0.523	50	5		CBBARO
[NH3+]CC1(O)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000725374537	790819836	/nfs/dbraw/zinc/81/98/36/790819836.db2.gz	OYDBDFRCJSJMAM-UHFFFAOYSA-N	1	0	287.297	-0.711	50	5		CBBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NC2C[NH2+]C2)cc1	ZINC000090289346	351740206	/nfs/dbraw/zinc/74/02/06/351740206.db2.gz	WFPFHOTXZMHNCW-UHFFFAOYSA-N	1	0	257.271	-0.155	50	5		CBBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1C[NH2+]C[C@H]1O	ZINC000699895030	790708702	/nfs/dbraw/zinc/70/87/02/790708702.db2.gz	PIFJTNHLPOOULD-IONNQARKSA-N	1	0	287.297	-0.794	50	5		CBBARO
[NH3+]C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000087589765	656053184	/nfs/dbraw/zinc/05/31/84/656053184.db2.gz	OZWHXQSQHOSTMX-UHFFFAOYSA-N	1	0	257.271	-0.074	50	5		CBBARO
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)Cn3cc([N+](=O)[O-])cn3)C[C@H]21	ZINC000585087606	884566068	/nfs/dbraw/zinc/56/60/68/884566068.db2.gz	RXXKSWWCBNBZLG-IAZYJMLFSA-N	1	0	279.300	-0.190	50	5		CBBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1C[NH2+]C[C@H]1O	ZINC000699895031	790708829	/nfs/dbraw/zinc/70/88/29/790708829.db2.gz	PIFJTNHLPOOULD-VXNVDRBHSA-N	1	0	287.297	-0.794	50	5		CBBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H]2C[NH2+]C[C@H]2O)cc1	ZINC000699896942	790708059	/nfs/dbraw/zinc/70/80/59/790708059.db2.gz	XUHWIXIRHQPPGS-NXEZZACHSA-N	1	0	287.297	-0.794	50	5		CBBARO
C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1	ZINC000005160432	170072172	/nfs/dbraw/zinc/07/21/72/170072172.db2.gz	XLCMMYQQNBEXRV-UHFFFAOYSA-N	1	0	299.335	-0.265	50	5		CBBARO
CCOC(=O)C(C[N+](C)(C)C)(NC(C)=O)C(=O)OCC	ZINC000002385073	351308763	/nfs/dbraw/zinc/30/87/63/351308763.db2.gz	KHGFTLOZJDZMMY-UHFFFAOYSA-O	1	0	289.352	-0.306	50	5	in-vitro	CBBARO