smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)C[C@@H]1CN(C(=O)c2n[nH]cc2[N+](=O)[O-])CCO1	ZINC000160445184	351970441	/nfs/dbraw/zinc/97/04/41/351970441.db2.gz	CTKVYBCPBJXGSR-MRVPVSSYSA-N	0	3	283.288	-0.280	10	5		CBBEHN
Cn1cnc([N+](=O)[O-])c1NCc1nc(C[NH3+])cc(=O)[n-]1	ZINC000596032726	355339155	/nfs/dbraw/zinc/33/91/55/355339155.db2.gz	NWJMYVYOCKFFET-UHFFFAOYSA-N	0	3	279.260	-0.105	10	5		CBBEHN
CN1CCNC[C@H]1c1noc(Cn2cc([N+](=O)[O-])cn2)n1	ZINC000263302200	352442082	/nfs/dbraw/zinc/44/20/82/352442082.db2.gz	XFMLPMVBZGICHK-VIFPVBQESA-N	0	3	293.287	-0.201	10	5		CBBEHN
N[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1O	ZINC000584634959	355033775	/nfs/dbraw/zinc/03/37/75/355033775.db2.gz	CVGHHXYSABDGGN-VXNVDRBHSA-N	0	3	287.297	-0.713	10	5		CBBEHN
O=[N+]([O-])C1([N+](=O)[O-])C=C(c2cccc[n+]2[O-])[N+]([O-])=CC1	ZINC000100426709	372778891	/nfs/dbraw/zinc/77/88/91/372778891.db2.gz	XCYPSESHMXJSQW-UHFFFAOYSA-N	0	3	280.196	-0.105	10	5		CBBEHN
O=C1C(O)C(CO)=C[C@H](Nc2ccc([N+](=O)[O-])cc2)[C@@H]1O	ZINC000100588951	185720659	/nfs/dbraw/zinc/72/06/59/185720659.db2.gz	MSMFDSDKVJHLJB-TUAOUCFPSA-N	0	3	294.263	-0.402	10	5		CBBEHN
NCc1ccc(OCC(=O)NC(N)=O)c([N+](=O)[O-])c1	ZINC000037299980	173104979	/nfs/dbraw/zinc/10/49/79/173104979.db2.gz	FOGPUONCDIWFRH-UHFFFAOYSA-N	0	3	268.229	-0.373	10	5		CBBEHN
CN(C)C[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)CCO1	ZINC000172307789	188794622	/nfs/dbraw/zinc/79/46/22/188794622.db2.gz	PMSQZWOXFAVUHX-NSHDSACASA-N	0	3	297.315	-0.420	10	5		CBBEHN
CNC(=O)[C@H](NC[C@@H](O)Cn1cc([N+](=O)[O-])cn1)C(C)C	ZINC000183686693	419509866	/nfs/dbraw/zinc/50/98/66/419509866.db2.gz	KGVFWDYCDZITGR-GHMZBOCLSA-N	0	3	299.331	-0.488	10	5		CBBEHN
CN1CCNC[C@H]1c1noc(Cn2ccc([N+](=O)[O-])n2)n1	ZINC000263191772	352438637	/nfs/dbraw/zinc/43/86/37/352438637.db2.gz	IAFGLDPRTKSZQK-QMMMGPOBSA-N	0	3	293.287	-0.201	10	5		CBBEHN
NCc1cc([N+](=O)[O-])ccc1OCC(=O)NC(N)=O	ZINC000035414575	172188334	/nfs/dbraw/zinc/18/83/34/172188334.db2.gz	IMSFRFKWFLORHD-UHFFFAOYSA-N	0	3	268.229	-0.373	10	5		CBBEHN
NC(=O)c1cc([N+](=O)[O-])cnc1N1CCNCC1	ZINC000050442089	527034860	/nfs/dbraw/zinc/03/48/60/527034860.db2.gz	QYRBJBYIXLTKCD-UHFFFAOYSA-N	0	3	251.246	-0.502	10	5		CBBEHN
CN(C)C[C@H]1CN(C(=O)c2n[nH]cc2[N+](=O)[O-])CCO1	ZINC000160445286	351969861	/nfs/dbraw/zinc/96/98/61/351969861.db2.gz	CTKVYBCPBJXGSR-QMMMGPOBSA-N	0	3	283.288	-0.280	10	5		CBBEHN
CN(C)[C@H]1CC(=O)N(c2nn(C)cc2[N+](=O)[O-])C1	ZINC000584629856	355033709	/nfs/dbraw/zinc/03/37/09/355033709.db2.gz	QXKPQEGWMZWLID-ZETCQYMHSA-N	0	3	253.262	-0.005	10	5		CBBEHN
COCCNCCNc1ncc([N+](=O)[O-])cc1C(N)=O	ZINC000216350057	582127887	/nfs/dbraw/zinc/12/78/87/582127887.db2.gz	KSIDELGVQOGFNQ-UHFFFAOYSA-N	0	3	283.288	-0.263	10	5		CBBEHN
CNC(=O)[C@H](NC[C@H](O)Cn1cc([N+](=O)[O-])cn1)C(C)C	ZINC000183686657	419512276	/nfs/dbraw/zinc/51/22/76/419512276.db2.gz	KGVFWDYCDZITGR-WDEREUQCSA-N	0	3	299.331	-0.488	10	5		CBBEHN
CN(C)C[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)CCO1	ZINC000172307788	352024104	/nfs/dbraw/zinc/02/41/04/352024104.db2.gz	PMSQZWOXFAVUHX-LLVKDONJSA-N	0	3	297.315	-0.420	10	5		CBBEHN
CN1CCNC[C@@H]1c1noc(Cn2cc([N+](=O)[O-])cn2)n1	ZINC000263302198	352442375	/nfs/dbraw/zinc/44/23/75/352442375.db2.gz	XFMLPMVBZGICHK-SECBINFHSA-N	0	3	293.287	-0.201	10	5		CBBEHN
CN1CCNC[C@@H]1c1noc(Cn2ccc([N+](=O)[O-])n2)n1	ZINC000263191769	352439302	/nfs/dbraw/zinc/43/93/02/352439302.db2.gz	IAFGLDPRTKSZQK-MRVPVSSYSA-N	0	3	293.287	-0.201	10	5		CBBEHN