smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1ncc(NC(=O)Cn2cc([N+](=O)[O-])cn2)c1C(=O)[O-]	ZINC000002735545	169823613	/nfs/dbraw/zinc/82/36/13/169823613.db2.gz	BMIOBAAOVALMBD-UHFFFAOYSA-N	-1	0	294.227	-0.138	40	5		CBBBRM
CN1C[C@]2([N+](=O)[O-])CC=C(C(=O)[O-])[C@]([N+](=O)[O-])(C1)C2	ZINC000004580995	290312374	/nfs/dbraw/zinc/31/23/74/290312374.db2.gz	VSNUYZMIBHERJG-VHSXEESVSA-N	-1	0	271.229	-0.232	40	5		CBBBRM
O=C([O-])[C@@H]1C=NN2C=C(c3n[nH]cc3[N+](=O)[O-])C=N[C@@H]12	ZINC000409419081	353926686	/nfs/dbraw/zinc/92/66/86/353926686.db2.gz	RSWUNVBNMDUNPA-ZXFLCMHBSA-N	-1	0	276.212	-0.631	40	5		CBBBRM
O=C([O-])[C@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000022221668	171378294	/nfs/dbraw/zinc/37/82/94/171378294.db2.gz	LRBKSSFLYPXPOF-QMMMGPOBSA-N	-1	0	254.198	-0.230	40	5		CBBBRM
CC/C=c1/[nH]c(=O)/c(=C/c2ccccc2[N+](=O)[O-])[n-]c1=O	ZINC000101631547	351783597	/nfs/dbraw/zinc/78/35/97/351783597.db2.gz	CROPTAWTPILLRP-REZFLJOXSA-N	-1	0	287.275	-0.009	40	5		CBBBRM
O=C([O-])CN1C[C@]2([N+](=O)[O-])C=CC[C@]([N+](=O)[O-])(C1)C2	ZINC000002381258	304067872	/nfs/dbraw/zinc/06/78/72/304067872.db2.gz	VIEUWZGHQLHPEB-VHSXEESVSA-N	-1	0	271.229	-0.232	40	5		CBBBRM
O=C([O-])CNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1	ZINC000002751375	169825729	/nfs/dbraw/zinc/82/57/29/169825729.db2.gz	UEEZZBYMVUIGJW-UHFFFAOYSA-N	-1	0	281.224	-0.475	40	5		CBBBRM
CC/C=c1\[nH]c(=O)/c(=C/c2ccc([N+](=O)[O-])cc2)[n-]c1=O	ZINC000104203186	351789138	/nfs/dbraw/zinc/78/91/38/351789138.db2.gz	DJNUJEQJHKYEHT-ZDOOHRHUSA-N	-1	0	287.275	-0.009	40	5		CBBBRM
CC/C=c1\[nH]c(=O)/c(=C\c2ccc([N+](=O)[O-])cc2)[n-]c1=O	ZINC000104203189	351789937	/nfs/dbraw/zinc/78/99/37/351789937.db2.gz	DJNUJEQJHKYEHT-KBHQGDGFSA-N	-1	0	287.275	-0.009	40	5		CBBBRM
CC/C=c1/[nH]c(=O)/c(=C\c2ccc([N+](=O)[O-])cc2)[n-]c1=O	ZINC000017108906	278166171	/nfs/dbraw/zinc/16/61/71/278166171.db2.gz	DJNUJEQJHKYEHT-ZOADREODSA-N	-1	0	287.275	-0.009	40	5		CBBBRM
C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)/C=C/C(=O)[O-]	ZINC000022116605	351355507	/nfs/dbraw/zinc/35/55/07/351355507.db2.gz	QMRSJQVUNCCUCI-ZJELKQJVSA-O	-1	0	260.266	-0.280	40	5	endogenous,in-man	CBBBRM
O=C([O-])[C@@H]1C=NN2C=C(c3n[nH]cc3[N+](=O)[O-])C=N[C@@H]12	ZINC000409419079	353926717	/nfs/dbraw/zinc/92/67/17/353926717.db2.gz	RSWUNVBNMDUNPA-BKPPORCPSA-N	-1	0	276.212	-0.631	40	5		CBBBRM
O=C([O-])[C@@H]1C=NN2C=C(c3n[nH]cc3[N+](=O)[O-])C=N[C@H]12	ZINC000409419080	304097536	/nfs/dbraw/zinc/09/75/36/304097536.db2.gz	RSWUNVBNMDUNPA-FJXKBIBVSA-N	-1	0	276.212	-0.631	40	5		CBBBRM
C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)/C=C/C(=O)[O-]	ZINC000022116601	351354990	/nfs/dbraw/zinc/35/49/90/351354990.db2.gz	QMRSJQVUNCCUCI-WTSVBCDHSA-O	-1	0	260.266	-0.280	40	5	in-vitro	CBBBRM
Cn1nc(Cc2ccccc2[N+](=O)[O-])c(=O)[n-]c1=O	ZINC000039281181	419419468	/nfs/dbraw/zinc/41/94/68/419419468.db2.gz	MQJLKGBKWAAIHU-UHFFFAOYSA-N	-1	0	262.225	-0.032	40	5		CBBBRM
CN(CCO)S(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000037898582	351410473	/nfs/dbraw/zinc/41/04/73/351410473.db2.gz	LWEMLJHHFATLRL-UHFFFAOYSA-N	-1	0	276.270	-0.087	40	5		CBBBRM
O=C([O-])[C@@H]1C=NN2C=C(c3n[nH]cc3[N+](=O)[O-])C=N[C@H]12	ZINC000409419078	304097578	/nfs/dbraw/zinc/09/75/78/304097578.db2.gz	RSWUNVBNMDUNPA-BHNWBGBOSA-N	-1	0	276.212	-0.631	40	5		CBBBRM
C[C@@H](O)CNS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000035119261	171989953	/nfs/dbraw/zinc/98/99/53/171989953.db2.gz	FFYUJAUOXUZUCC-ZCFIWIBFSA-N	-1	0	276.270	-0.041	40	5		CBBBRM
O=c1cc(-n2nc3ccc([N+](=O)[O-])cc3[n+]2[O-])[n-][nH]1	ZINC000016431389	304804959	/nfs/dbraw/zinc/80/49/59/304804959.db2.gz	PMEOUOUEBZYESF-UHFFFAOYSA-N	-1	0	262.185	-0.004	40	5		CBBBRM
O=C([O-])[C@@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000022221666	171378062	/nfs/dbraw/zinc/37/80/62/171378062.db2.gz	LRBKSSFLYPXPOF-MRVPVSSYSA-N	-1	0	254.198	-0.230	40	5		CBBBRM
NS(=O)(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000013528783	303441506	/nfs/dbraw/zinc/44/15/06/303441506.db2.gz	VLHBMATWYUCTSU-UHFFFAOYSA-N	-1	0	281.271	-0.923	40	5		CBBBRM
CCOC(Cn1cc([N+](=O)[O-])c(=O)[n-]c1=O)OCC	ZINC000002022426	351306511	/nfs/dbraw/zinc/30/65/11/351306511.db2.gz	WGCCSNBLUIWIRK-UHFFFAOYSA-N	-1	0	273.245	-0.156	40	5		CBBBRM
CC/C=c1/[nH]c(=O)/c(=C/c2ccc([N+](=O)[O-])cc2)[n-]c1=O	ZINC000017108910	351346357	/nfs/dbraw/zinc/34/63/57/351346357.db2.gz	DJNUJEQJHKYEHT-SOWAGGARSA-N	-1	0	287.275	-0.009	40	5		CBBBRM
CN1C[C@@]2([N+](=O)[O-])CC=C(C(=O)[O-])[C@@]([N+](=O)[O-])(C1)C2	ZINC000003624163	290296729	/nfs/dbraw/zinc/29/67/29/290296729.db2.gz	VSNUYZMIBHERJG-ZJUUUORDSA-N	-1	0	271.229	-0.232	40	5		CBBBRM
C[C@H](O)CNS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000035119259	351387538	/nfs/dbraw/zinc/38/75/38/351387538.db2.gz	FFYUJAUOXUZUCC-LURJTMIESA-N	-1	0	276.270	-0.041	40	5		CBBBRM