smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@H](CO)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000039129857	351412132	/nfs/dbraw/zinc/41/21/32/351412132.db2.gz	BGXYVEJTKTYCHW-QMMMGPOBSA-N	-1	0	299.195	-0.322	10	5		CBBERM
O=C([O-])c1cnc(N2CCO[C@H](CO)C2)c([N+](=O)[O-])c1	ZINC000162461983	351978426	/nfs/dbraw/zinc/97/84/26/351978426.db2.gz	ODLPSGIIQVECFF-QMMMGPOBSA-N	-1	0	283.240	-0.115	10	5		CBBERM
C[C@@H](O)[C@H](NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)[O-]	ZINC000020214065	171076115	/nfs/dbraw/zinc/07/61/15/171076115.db2.gz	KASAYOJUBMESMO-XRGYYRRGSA-N	-1	0	271.229	-0.503	10	5		CBBERM
C[C@H](O)[C@H](NC(=O)c1ccc([N+](=O)[O-])n1C)C(=O)[O-]	ZINC000020214084	171076413	/nfs/dbraw/zinc/07/64/13/171076413.db2.gz	HQQJNJHYUGNSDS-XNCJUZBTSA-N	-1	0	271.229	-0.503	10	5		CBBERM
Cn1cc([N+](=O)[O-])cc1C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000020215001	171077110	/nfs/dbraw/zinc/07/71/10/171077110.db2.gz	JUGDLDOKHXSUNQ-CBAPKCEASA-N	-1	0	283.240	-0.407	10	5		CBBERM
Cn1c(C(=O)N[C@H](CO)C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000020215163	171077238	/nfs/dbraw/zinc/07/72/38/171077238.db2.gz	VUOTWFQRZUCRCB-RXMQYKEDSA-N	-1	0	257.202	-0.891	10	5		CBBERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)c1cc([N+](=O)[O-])c[nH]1	ZINC000020214975	171077507	/nfs/dbraw/zinc/07/75/07/171077507.db2.gz	MPXHJMYBMCQQNL-XPUUQOCRSA-N	-1	0	269.213	-0.417	10	5		CBBERM
Cn1cnc([N+](=O)[O-])c1N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000035663848	172342497	/nfs/dbraw/zinc/34/24/97/172342497.db2.gz	PIFZEJYMMYYPKR-NTSWFWBYSA-N	-1	0	256.218	-0.648	10	5		CBBERM
CO[C@H](CNC(=O)Cn1ccc([N+](=O)[O-])n1)C(=O)[O-]	ZINC000227270802	294432174	/nfs/dbraw/zinc/43/21/74/294432174.db2.gz	MUOXBLALRDBROP-ZCFIWIBFSA-N	-1	0	272.217	-0.993	10	5		CBBERM
C[C@H](C(=O)[O-])C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000077303080	298200696	/nfs/dbraw/zinc/20/06/96/298200696.db2.gz	XROYFEWIXXCPAW-HTQZYQBOSA-O	-1	0	262.282	-0.200	10	5	in-vitro	CBBERM
CCN(CC(=O)[O-])c1ncc([N+](=O)[O-])cc1C(N)=O	ZINC000050442162	520380377	/nfs/dbraw/zinc/38/03/77/520380377.db2.gz	HTZPNKQAULFPBP-UHFFFAOYSA-N	-1	0	268.229	0.000	10	5		CBBERM
O=C([O-])c1ccc([N+](=O)[O-])c(N2CCO[C@@H](CO)C2)n1	ZINC000166815428	351987706	/nfs/dbraw/zinc/98/77/06/351987706.db2.gz	KEHREHKFMXEANN-SSDOTTSWSA-N	-1	0	283.240	-0.115	10	5		CBBERM
CCO[C@H]1CN(C)c2c([N+](=O)[O-])c(=O)[n-]c(=O)n21	ZINC000584658740	374376379	/nfs/dbraw/zinc/37/63/79/374376379.db2.gz	MKRCBOLMBHHJAR-YFKPBYRVSA-N	-1	0	256.218	-0.158	10	5		CBBERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)Cn2ccc([N+](=O)[O-])n2)C1	ZINC000050469656	207356775	/nfs/dbraw/zinc/35/67/75/207356775.db2.gz	GUBCAQFJQPKSJY-SFYZADRCSA-N	-1	0	298.255	-0.508	10	5		CBBERM
O=C([O-])CNC(=O)CNc1ncccc1[N+](=O)[O-]	ZINC000019754055	170854349	/nfs/dbraw/zinc/85/43/49/170854349.db2.gz	GYAGSUHICWOEAG-UHFFFAOYSA-N	-1	0	254.202	-0.398	10	5		CBBERM
O=C([O-])[C@H](CO)NC(=O)c1ccc(F)c([N+](=O)[O-])c1	ZINC000037451468	173217464	/nfs/dbraw/zinc/21/74/64/173217464.db2.gz	YMAKZLGSSCFALH-ZETCQYMHSA-N	-1	0	272.188	-0.091	10	5		CBBERM
O=C([O-])c1ccc([N+](=O)[O-])c(N2CCO[C@H](CO)C2)n1	ZINC000166815314	334917863	/nfs/dbraw/zinc/91/78/63/334917863.db2.gz	KEHREHKFMXEANN-ZETCQYMHSA-N	-1	0	283.240	-0.115	10	5		CBBERM
Cn1nc([N+](=O)[O-])nc1N(CCC(=O)[O-])[N+](=O)[O-]	ZINC000059922922	351564336	/nfs/dbraw/zinc/56/43/36/351564336.db2.gz	URKJFPZCCJFQPZ-UHFFFAOYSA-N	-1	0	260.166	-0.804	10	5		CBBERM
Cn1cnc([N+](=O)[O-])c1NCc1nc(C[NH3+])cc(=O)[nH]1	ZINC000596032726	355339152	/nfs/dbraw/zinc/33/91/52/355339152.db2.gz	NWJMYVYOCKFFET-UHFFFAOYSA-N	-1	0	279.260	-0.105	10	5		CBBERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)Cn2ccc([N+](=O)[O-])n2)C1	ZINC000050469652	207354978	/nfs/dbraw/zinc/35/49/78/207354978.db2.gz	GUBCAQFJQPKSJY-HTQZYQBOSA-N	-1	0	298.255	-0.508	10	5		CBBERM
C[C@@H](O)[C@H](NC(=O)c1ccc([N+](=O)[O-])n1C)C(=O)[O-]	ZINC000020214081	171076626	/nfs/dbraw/zinc/07/66/26/171076626.db2.gz	HQQJNJHYUGNSDS-XRGYYRRGSA-N	-1	0	271.229	-0.503	10	5		CBBERM
C[C@H](O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])n1C)C(=O)[O-]	ZINC000020214077	171076628	/nfs/dbraw/zinc/07/66/28/171076628.db2.gz	HQQJNJHYUGNSDS-YLWLKBPMSA-N	-1	0	271.229	-0.503	10	5		CBBERM
C[N+](C)(C)C[C@@H](OC(=O)CCCC(=O)[O-])C(=O)[O-]	ZINC000033753476	717121624	/nfs/dbraw/zinc/12/16/24/717121624.db2.gz	HYVXOSFJMKWZGF-MRVPVSSYSA-O	-1	0	262.282	-0.056	10	5		CBBERM
Cc1cc2c(cc1C)[n+]([O-])c1c(=O)[n-]c(=O)nc-1n2C	ZINC000135875811	351917876	/nfs/dbraw/zinc/91/78/76/351917876.db2.gz	NJIJZKAZUNYWDH-UHFFFAOYSA-N	-1	0	272.264	-0.023	10	5		CBBERM
CCOC(=O)CN(C)c1nc(N)[n-]c(=O)c1[N+](=O)[O-]	ZINC000141784152	351925327	/nfs/dbraw/zinc/92/53/27/351925327.db2.gz	HCBLLRBGCJDCGP-UHFFFAOYSA-N	-1	0	271.233	-0.740	10	5		CBBERM
Cn1c(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000020215016	171077254	/nfs/dbraw/zinc/07/72/54/171077254.db2.gz	XYCYYOBIRMEEAJ-SVRRBLITSA-N	-1	0	283.240	-0.407	10	5		CBBERM
O=[N+]([O-])c1cc(S(=O)(=O)NCCCO)ccc1[O-]	ZINC000035609926	172295805	/nfs/dbraw/zinc/29/58/05/172295805.db2.gz	IDDUFYLWEKDTEU-UHFFFAOYSA-N	-1	0	276.270	-0.039	10	5		CBBERM
O=[N+]([O-])c1cc(S(=O)(=O)NCCO)ccc1[O-]	ZINC000035610849	172297026	/nfs/dbraw/zinc/29/70/26/172297026.db2.gz	PFSLTLOCTZCMQF-UHFFFAOYSA-N	-1	0	262.243	-0.429	10	5		CBBERM
O=C([O-])[C@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1F	ZINC000037373449	173162668	/nfs/dbraw/zinc/16/26/68/173162668.db2.gz	UDBMQNPJMLDRQB-QMMMGPOBSA-N	-1	0	272.188	-0.091	10	5		CBBERM
O=C([O-])[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000039129856	351413043	/nfs/dbraw/zinc/41/30/43/351413043.db2.gz	BGXYVEJTKTYCHW-MRVPVSSYSA-N	-1	0	299.195	-0.322	10	5		CBBERM
O=C([O-])[C@@](O)([C@@H](O)C(=O)Nc1ccccc1)[N+](=O)[O-]	ZINC000059871814	351562323	/nfs/dbraw/zinc/56/23/23/351562323.db2.gz	NPNHCJXJMRYZSX-XVKPBYJWSA-N	-1	0	270.197	-0.964	10	5		CBBERM
O=C([O-])[C@](O)([C@H](O)C(=O)Nc1ccccc1)[N+](=O)[O-]	ZINC000059871811	351562517	/nfs/dbraw/zinc/56/25/17/351562517.db2.gz	NPNHCJXJMRYZSX-GMSGAONNSA-N	-1	0	270.197	-0.964	10	5		CBBERM
O=C(N[C@@H]1CCNC1=O)c1ccc([N+](=O)[O-])c([O-])c1	ZINC000597858427	355423422	/nfs/dbraw/zinc/42/34/22/355423422.db2.gz	YFAGVKVKCYGVGO-SSDOTTSWSA-N	-1	0	265.225	-0.081	10	5		CBBERM
CCO[C@@H]1CN(C)c2c([N+](=O)[O-])c(=O)[n-]c(=O)n21	ZINC000584658739	374376662	/nfs/dbraw/zinc/37/66/62/374376662.db2.gz	MKRCBOLMBHHJAR-RXMQYKEDSA-N	-1	0	256.218	-0.158	10	5		CBBERM
C[C@H](C(=O)[O-])C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000077303072	298200560	/nfs/dbraw/zinc/20/05/60/298200560.db2.gz	XROYFEWIXXCPAW-SFYZADRCSA-O	-1	0	262.282	-0.200	10	5	endogenous,in-man	CBBERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1ccc([N+](=O)[O-])o1	ZINC000019274157	170768511	/nfs/dbraw/zinc/76/85/11/170768511.db2.gz	NCJXBBROJGMQJN-PHDIDXHHSA-N	-1	0	270.197	-0.152	10	5		CBBERM
NC(=O)c1cc([N+](=O)[O-])ccc1N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000019429364	170796385	/nfs/dbraw/zinc/79/63/85/170796385.db2.gz	FXKNCHWGQJZYIP-GMSGAONNSA-N	-1	0	295.251	-0.282	10	5		CBBERM
C[C@H](O)[C@H](NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)[O-]	ZINC000020214124	171076274	/nfs/dbraw/zinc/07/62/74/171076274.db2.gz	BOBSFPYZWPVYOW-FFWSUHOLSA-N	-1	0	257.202	-0.513	10	5		CBBERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1ccc([N+](=O)[O-])[nH]1	ZINC000020215053	171077601	/nfs/dbraw/zinc/07/76/01/171077601.db2.gz	VPXYAHMQBOIXOL-CAHLUQPWSA-N	-1	0	269.213	-0.417	10	5		CBBERM
Cc1cccc([N+](=O)[O-])c1C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000020362143	171160991	/nfs/dbraw/zinc/16/09/91/171160991.db2.gz	UALPBXTWJKIBOC-SSDOTTSWSA-N	-1	0	295.251	-0.038	10	5		CBBERM
O=C([O-])[C@@H]1CSCN1C(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000050469648	526287550	/nfs/dbraw/zinc/28/75/50/526287550.db2.gz	ZJFCMVPZGFRCDU-LURJTMIESA-N	-1	0	286.269	-0.223	10	5		CBBERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)Cn2ccc([N+](=O)[O-])n2)C1	ZINC000050469653	207356727	/nfs/dbraw/zinc/35/67/27/207356727.db2.gz	GUBCAQFJQPKSJY-JGVFFNPUSA-N	-1	0	298.255	-0.508	10	5		CBBERM
NC(=O)NC(=O)COc1cc(C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000013033352	170529616	/nfs/dbraw/zinc/52/96/16/170529616.db2.gz	BIKFGORVPFZEQP-UHFFFAOYSA-N	-1	0	283.196	-0.133	10	5		CBBERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1ccc([N+](=O)[O-])o1	ZINC000019274159	170768576	/nfs/dbraw/zinc/76/85/76/170768576.db2.gz	NCJXBBROJGMQJN-NTSWFWBYSA-N	-1	0	270.197	-0.152	10	5		CBBERM
O=C([O-])[C@H](CO)NC(=O)Cc1ccccc1[N+](=O)[O-]	ZINC000019470790	170804320	/nfs/dbraw/zinc/80/43/20/170804320.db2.gz	VJSGCCJRVFZFFX-QMMMGPOBSA-N	-1	0	268.225	-0.301	10	5		CBBERM
C[C@@H](O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])n1C)C(=O)[O-]	ZINC000020214073	171076377	/nfs/dbraw/zinc/07/63/77/171076377.db2.gz	HQQJNJHYUGNSDS-SVGQVSJJSA-N	-1	0	271.229	-0.503	10	5		CBBERM
Cn1c(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000020215013	171076995	/nfs/dbraw/zinc/07/69/95/171076995.db2.gz	XYCYYOBIRMEEAJ-XPUUQOCRSA-N	-1	0	283.240	-0.407	10	5		CBBERM
NC(=O)C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000022209866	171372784	/nfs/dbraw/zinc/37/27/84/171372784.db2.gz	IWXOHJUHBOHALQ-QMMMGPOBSA-N	-1	0	281.224	-0.347	10	5		CBBERM
O=C([O-])[C@H](CO)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000022213039	171374602	/nfs/dbraw/zinc/37/46/02/171374602.db2.gz	JGGWAPKUWXCPMJ-ZETCQYMHSA-N	-1	0	254.198	-0.230	10	5		CBBERM
O=C([O-])[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1F	ZINC000037373451	173162731	/nfs/dbraw/zinc/16/27/31/173162731.db2.gz	UDBMQNPJMLDRQB-MRVPVSSYSA-N	-1	0	272.188	-0.091	10	5		CBBERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC000037455060	173220192	/nfs/dbraw/zinc/22/01/92/173220192.db2.gz	HINPMWYNGXDPLT-DTWKUNHWSA-N	-1	0	298.255	-0.508	10	5		CBBERM
CCOC(=O)CNc1nc(N)[n-]c(=O)c1[N+](=O)[O-]	ZINC000141785044	351925359	/nfs/dbraw/zinc/92/53/59/351925359.db2.gz	YRJPNDHXRJNRKA-UHFFFAOYSA-N	-1	0	257.206	-0.765	10	5		CBBERM
NC(=O)NC(=O)COc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000013054101	170530459	/nfs/dbraw/zinc/53/04/59/170530459.db2.gz	XVOQFKAYTFKDKP-UHFFFAOYSA-N	-1	0	283.196	-0.133	10	5		CBBERM
Cn1cc([N+](=O)[O-])cc1C(=O)N[C@H](CO)C(=O)[O-]	ZINC000020215157	171077057	/nfs/dbraw/zinc/07/70/57/171077057.db2.gz	VXZWLCOGFBLOTO-ZCFIWIBFSA-N	-1	0	257.202	-0.891	10	5		CBBERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1ccc([N+](=O)[O-])[nH]1	ZINC000020215050	171077384	/nfs/dbraw/zinc/07/73/84/171077384.db2.gz	VPXYAHMQBOIXOL-IYSWYEEDSA-N	-1	0	269.213	-0.417	10	5		CBBERM
O=C([O-])CNC(=O)CNC(=O)Cc1ccccc1[N+](=O)[O-]	ZINC000035384339	172166592	/nfs/dbraw/zinc/16/65/92/172166592.db2.gz	IQFMWOQTGAADKX-UHFFFAOYSA-N	-1	0	295.251	-0.546	10	5		CBBERM
C[C@@H](CO)NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000035611186	172297579	/nfs/dbraw/zinc/29/75/79/172297579.db2.gz	IUEDQRAUMUALOE-LURJTMIESA-N	-1	0	276.270	-0.041	10	5		CBBERM
O=C([O-])[C@@H](CO)NC(=O)c1ccc(F)c([N+](=O)[O-])c1	ZINC000037451469	173217556	/nfs/dbraw/zinc/21/75/56/173217556.db2.gz	YMAKZLGSSCFALH-SSDOTTSWSA-N	-1	0	272.188	-0.091	10	5		CBBERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC000037455061	173220006	/nfs/dbraw/zinc/22/00/06/173220006.db2.gz	HINPMWYNGXDPLT-BDAKNGLRSA-N	-1	0	298.255	-0.508	10	5		CBBERM
O=C([O-])[C@H](O)[C@@H](O)C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000039193523	174165266	/nfs/dbraw/zinc/16/52/66/174165266.db2.gz	HTOIMXXCKYQKQM-HTQZYQBOSA-N	-1	0	270.197	-0.660	10	5		CBBERM
O=C([O-])Cn1c(=O)oc2ccc([N+](=O)[O-])cc2c1=O	ZINC000536955221	330383086	/nfs/dbraw/zinc/38/30/86/330383086.db2.gz	PAWMGBFLTNMBBR-UHFFFAOYSA-N	-1	0	266.165	-0.053	10	5		CBBERM
C[C@@H](C(=O)[O-])C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000077303069	351681686	/nfs/dbraw/zinc/68/16/86/351681686.db2.gz	XROYFEWIXXCPAW-YUMQZZPRSA-O	-1	0	262.282	-0.200	10	5	endogenous,in-man	CBBERM
O=C(N[C@@H]1CCNC1=O)c1cc([O-])ccc1[N+](=O)[O-]	ZINC000597858016	355423581	/nfs/dbraw/zinc/42/35/81/355423581.db2.gz	XERPYHMPIJZHAF-MRVPVSSYSA-N	-1	0	265.225	-0.081	10	5		CBBERM
C[C@@H](O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)[O-]	ZINC000020214115	171076646	/nfs/dbraw/zinc/07/66/46/171076646.db2.gz	BOBSFPYZWPVYOW-CLZZGJSISA-N	-1	0	257.202	-0.513	10	5		CBBERM
Cn1cc([N+](=O)[O-])cc1C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000020215153	171077146	/nfs/dbraw/zinc/07/71/46/171077146.db2.gz	VXZWLCOGFBLOTO-LURJTMIESA-N	-1	0	257.202	-0.891	10	5		CBBERM
Cn1c(C(=O)N[C@@H](CO)C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000020215160	171077514	/nfs/dbraw/zinc/07/75/14/171077514.db2.gz	VUOTWFQRZUCRCB-YFKPBYRVSA-N	-1	0	257.202	-0.891	10	5		CBBERM
Cn1cc([N+](=O)[O-])cc1C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000020215004	171077540	/nfs/dbraw/zinc/07/75/40/171077540.db2.gz	JUGDLDOKHXSUNQ-APPZFPTMSA-N	-1	0	283.240	-0.407	10	5		CBBERM
CC[C@@H](NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O)C(=O)[O-]	ZINC000035409548	172180066	/nfs/dbraw/zinc/18/00/66/172180066.db2.gz	IODMKZPHPZCHTC-SSDOTTSWSA-N	-1	0	269.213	-0.124	10	5		CBBERM
Cc1nn(CC(=O)N[C@H](C)C(=O)[O-])c(C)c1[N+](=O)[O-]	ZINC000037417978	173195425	/nfs/dbraw/zinc/19/54/25/173195425.db2.gz	FULQVUZWRFAXNR-ZCFIWIBFSA-N	-1	0	270.245	-0.003	10	5		CBBERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC000037455059	173220056	/nfs/dbraw/zinc/22/00/56/173220056.db2.gz	HINPMWYNGXDPLT-RKDXNWHRSA-N	-1	0	298.255	-0.508	10	5		CBBERM
C[N+](C)(C)C[C@H](OC(=O)CCCC(=O)[O-])C(=O)[O-]	ZINC000033753475	717121489	/nfs/dbraw/zinc/12/14/89/717121489.db2.gz	HYVXOSFJMKWZGF-QMMMGPOBSA-O	-1	0	262.282	-0.056	10	5		CBBERM
O=C(N[C@@H]1CCNC1=O)c1cccc([N+](=O)[O-])c1[O-]	ZINC000597857186	355423556	/nfs/dbraw/zinc/42/35/56/355423556.db2.gz	SACUJTPZDRJAJN-SSDOTTSWSA-N	-1	0	265.225	-0.081	10	5		CBBERM
C[C@H](O)[C@@H](NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)[O-]	ZINC000020214061	171076578	/nfs/dbraw/zinc/07/65/78/171076578.db2.gz	KASAYOJUBMESMO-YLWLKBPMSA-N	-1	0	271.229	-0.503	10	5		CBBERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1cc([N+](=O)[O-])c[nH]1	ZINC000020214972	171077082	/nfs/dbraw/zinc/07/70/82/171077082.db2.gz	MPXHJMYBMCQQNL-SVRRBLITSA-N	-1	0	269.213	-0.417	10	5		CBBERM
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1cc([N+](=O)[O-])c[nH]1	ZINC000020214981	171077483	/nfs/dbraw/zinc/07/74/83/171077483.db2.gz	MPXHJMYBMCQQNL-POYBYMJQSA-N	-1	0	269.213	-0.417	10	5		CBBERM
O=C([O-])c1cn(CCn2cnc([N+](=O)[O-])c2)nn1	ZINC000020596679	171265762	/nfs/dbraw/zinc/26/57/62/171265762.db2.gz	MNZGOPZJJPBQFR-UHFFFAOYSA-N	-1	0	252.190	-0.219	10	5		CBBERM
NC(=O)C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000022212577	171373859	/nfs/dbraw/zinc/37/38/59/171373859.db2.gz	NVMHVZSSPKPWGI-MRVPVSSYSA-N	-1	0	281.224	-0.347	10	5		CBBERM
O=C([O-])[C@@H](CO)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000022213035	171374644	/nfs/dbraw/zinc/37/46/44/171374644.db2.gz	JGGWAPKUWXCPMJ-SSDOTTSWSA-N	-1	0	254.198	-0.230	10	5		CBBERM
O=C([O-])[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000022216272	171375712	/nfs/dbraw/zinc/37/57/12/171375712.db2.gz	KAVPRMRVGHWEKH-MRVPVSSYSA-N	-1	0	254.198	-0.230	10	5		CBBERM
CC[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]c1=O)C(=O)[O-]	ZINC000035409547	172179890	/nfs/dbraw/zinc/17/98/90/172179890.db2.gz	IODMKZPHPZCHTC-ZETCQYMHSA-N	-1	0	269.213	-0.124	10	5		CBBERM
C[C@H](O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)[O-]	ZINC000019386968	170779879	/nfs/dbraw/zinc/77/98/79/170779879.db2.gz	DXPFUJPEWLCPNH-MHTLYPKNSA-N	-1	0	258.186	-0.248	10	5		CBBERM
C[C@@H](O)[C@H](NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)[O-]	ZINC000020214121	171076142	/nfs/dbraw/zinc/07/61/42/171076142.db2.gz	BOBSFPYZWPVYOW-FBCQKBJTSA-N	-1	0	257.202	-0.513	10	5		CBBERM
C[C@H](O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)[O-]	ZINC000020214118	171076610	/nfs/dbraw/zinc/07/66/10/171076610.db2.gz	BOBSFPYZWPVYOW-MHTLYPKNSA-N	-1	0	257.202	-0.513	10	5		CBBERM
O=[N+]([O-])c1cc(S(=O)(=O)N2CCNCC2)ccc1[O-]	ZINC000021505934	171307380	/nfs/dbraw/zinc/30/73/80/171307380.db2.gz	NPCZXNQFUIXPGZ-UHFFFAOYSA-N	-1	0	287.297	-0.106	10	5		CBBERM
NC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000022209863	171373156	/nfs/dbraw/zinc/37/31/56/171373156.db2.gz	IWXOHJUHBOHALQ-MRVPVSSYSA-N	-1	0	281.224	-0.347	10	5		CBBERM
O=C([O-])c1cn(CCn2cnc([N+](=O)[O-])n2)nn1	ZINC000037729956	173649763	/nfs/dbraw/zinc/64/97/63/173649763.db2.gz	MPKKPUACSKGGIC-UHFFFAOYSA-N	-1	0	253.178	-0.824	10	5		CBBERM
O=C([O-])c1cnc(N2CCO[C@@H](CO)C2)c([N+](=O)[O-])c1	ZINC000162462098	351978293	/nfs/dbraw/zinc/97/82/93/351978293.db2.gz	ODLPSGIIQVECFF-MRVPVSSYSA-N	-1	0	283.240	-0.115	10	5		CBBERM
O=C([O-])[C@@H](CO)NC(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000019429319	170796204	/nfs/dbraw/zinc/79/62/04/170796204.db2.gz	SLUCIXDVIYYPLO-SECBINFHSA-N	-1	0	268.225	-0.301	10	5		CBBERM
O=C([O-])CNC(=O)CNc1ccc([N+](=O)[O-])cn1	ZINC000020278761	171132811	/nfs/dbraw/zinc/13/28/11/171132811.db2.gz	ILLVRAWZWVPIDP-UHFFFAOYSA-N	-1	0	254.202	-0.398	10	5		CBBERM
O=C([O-])CNC(=O)CNc1ccc([N+](=O)[O-])nc1	ZINC000035384569	172167169	/nfs/dbraw/zinc/16/71/69/172167169.db2.gz	PZFNAXQGSBYFEY-UHFFFAOYSA-N	-1	0	254.202	-0.398	10	5		CBBERM
C[C@H](CO)NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000035611187	172297605	/nfs/dbraw/zinc/29/76/05/172297605.db2.gz	IUEDQRAUMUALOE-ZCFIWIBFSA-N	-1	0	276.270	-0.041	10	5		CBBERM
O=C([O-])[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])s1	ZINC000036977495	172844688	/nfs/dbraw/zinc/84/46/88/172844688.db2.gz	HZIGGLWSRCVKLR-BYPYZUCNSA-N	-1	0	260.227	-0.168	10	5		CBBERM
CCn1cc([N+](=O)[O-])c(=O)n(CCC(=O)[O-])c1=O	ZINC000069052022	523484389	/nfs/dbraw/zinc/48/43/89/523484389.db2.gz	OGCYRBMQWUKODB-UHFFFAOYSA-N	-1	0	257.202	-0.587	10	5		CBBERM
C[C@H](C(=O)[O-])N(C)c1ncc([N+](=O)[O-])cc1C(N)=O	ZINC000054054560	526180141	/nfs/dbraw/zinc/18/01/41/526180141.db2.gz	YQJKTSNKHUTOQS-RXMQYKEDSA-N	-1	0	268.229	-0.002	10	5		CBBERM
O=C([O-])[C@@](O)([C@H](O)C(=O)Nc1ccccc1)[N+](=O)[O-]	ZINC000059871818	351563160	/nfs/dbraw/zinc/56/31/60/351563160.db2.gz	NPNHCJXJMRYZSX-XCBNKYQSSA-N	-1	0	270.197	-0.964	10	5		CBBERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)Cn2ccc([N+](=O)[O-])n2)C1	ZINC000050469659	207355716	/nfs/dbraw/zinc/35/57/16/207355716.db2.gz	GUBCAQFJQPKSJY-YUMQZZPRSA-N	-1	0	298.255	-0.508	10	5		CBBERM
C[C@H](O)[C@@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)[O-]	ZINC000020214036	171076057	/nfs/dbraw/zinc/07/60/57/171076057.db2.gz	GAXGWVOECDYQEE-MHTLYPKNSA-N	-1	0	257.202	-0.513	10	5		CBBERM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1cc([N+](=O)[O-])c[nH]1	ZINC000020214978	171077617	/nfs/dbraw/zinc/07/76/17/171077617.db2.gz	MPXHJMYBMCQQNL-HTRCEHHLSA-N	-1	0	269.213	-0.417	10	5		CBBERM
O=C([O-])CNC(=O)CNc1ccncc1[N+](=O)[O-]	ZINC000035384724	172167405	/nfs/dbraw/zinc/16/74/05/172167405.db2.gz	JFCCBMMTJAPOPZ-UHFFFAOYSA-N	-1	0	254.202	-0.398	10	5		CBBERM
Cn1cnc([N+](=O)[O-])c1N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000035663847	172342688	/nfs/dbraw/zinc/34/26/88/172342688.db2.gz	PIFZEJYMMYYPKR-PHDIDXHHSA-N	-1	0	256.218	-0.648	10	5		CBBERM
C[C@@H](C(=O)[O-])C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000077303077	351681819	/nfs/dbraw/zinc/68/18/19/351681819.db2.gz	XROYFEWIXXCPAW-JGVFFNPUSA-O	-1	0	262.282	-0.200	10	5	in-vitro	CBBERM
C[C@@H](O)[C@@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)[O-]	ZINC000020214033	171076496	/nfs/dbraw/zinc/07/64/96/171076496.db2.gz	GAXGWVOECDYQEE-CLZZGJSISA-N	-1	0	257.202	-0.513	10	5		CBBERM
C[C@H](O)[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)[O-]	ZINC000020214043	171076541	/nfs/dbraw/zinc/07/65/41/171076541.db2.gz	GAXGWVOECDYQEE-FFWSUHOLSA-N	-1	0	257.202	-0.513	10	5		CBBERM
C[C@@H](O)[C@H](NC(=O)c1cc([N+](=O)[O-])c[nH]1)C(=O)[O-]	ZINC000020214040	171076555	/nfs/dbraw/zinc/07/65/55/171076555.db2.gz	GAXGWVOECDYQEE-FBCQKBJTSA-N	-1	0	257.202	-0.513	10	5		CBBERM
C[C@@H](NC(=O)CCn1cnc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000037434887	173205499	/nfs/dbraw/zinc/20/54/99/173205499.db2.gz	IGOPNMWSEBZMLK-ZCFIWIBFSA-N	-1	0	256.218	-0.229	10	5		CBBERM
COCCN(CC(=O)[O-])c1ncc([N+](=O)[O-])cn1	ZINC000049607055	523667358	/nfs/dbraw/zinc/66/73/58/523667358.db2.gz	WTYBNNZVTBHIAJ-UHFFFAOYSA-N	-1	0	256.218	-0.078	10	5		CBBERM
C[C@@H](O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)[O-]	ZINC000019386965	170779749	/nfs/dbraw/zinc/77/97/49/170779749.db2.gz	DXPFUJPEWLCPNH-CLZZGJSISA-N	-1	0	258.186	-0.248	10	5		CBBERM
Cc1c(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cccc1[N+](=O)[O-]	ZINC000019398675	170784043	/nfs/dbraw/zinc/78/40/43/170784043.db2.gz	BAIUBKQZNVJKGK-QMMMGPOBSA-N	-1	0	295.251	-0.038	10	5		CBBERM
O=C([O-])[C@@H](CO)NC(=O)Cc1ccccc1[N+](=O)[O-]	ZINC000019470789	170804435	/nfs/dbraw/zinc/80/44/35/170804435.db2.gz	VJSGCCJRVFZFFX-MRVPVSSYSA-N	-1	0	268.225	-0.301	10	5		CBBERM
C[C@H](O)[C@H](NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)[O-]	ZINC000020214069	171076427	/nfs/dbraw/zinc/07/64/27/171076427.db2.gz	KASAYOJUBMESMO-XNCJUZBTSA-N	-1	0	271.229	-0.503	10	5		CBBERM
O=C([O-])c1cn(CCn2cc([N+](=O)[O-])cn2)nn1	ZINC000020596685	171265712	/nfs/dbraw/zinc/26/57/12/171265712.db2.gz	SRYTYGMIYMKSCH-UHFFFAOYSA-N	-1	0	252.190	-0.219	10	5		CBBERM
NC(=O)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000022212579	171373764	/nfs/dbraw/zinc/37/37/64/171373764.db2.gz	NVMHVZSSPKPWGI-QMMMGPOBSA-N	-1	0	281.224	-0.347	10	5		CBBERM
O=C([O-])CNC(=O)CNC(=O)c1ccc([N+](=O)[O-])o1	ZINC000035384381	172167102	/nfs/dbraw/zinc/16/71/02/172167102.db2.gz	VMWOADMDKXTSJE-UHFFFAOYSA-N	-1	0	271.185	-0.882	10	5		CBBERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC000037455062	173220297	/nfs/dbraw/zinc/22/02/97/173220297.db2.gz	HINPMWYNGXDPLT-IUCAKERBSA-N	-1	0	298.255	-0.508	10	5		CBBERM
O=C([O-])[C@](O)([C@@H](O)C(=O)Nc1ccccc1)[N+](=O)[O-]	ZINC000059871808	351563138	/nfs/dbraw/zinc/56/31/38/351563138.db2.gz	NPNHCJXJMRYZSX-OIBJUYFYSA-N	-1	0	270.197	-0.964	10	5		CBBERM
C[C@@H](O)[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)[O-]	ZINC000019386971	170779989	/nfs/dbraw/zinc/77/99/89/170779989.db2.gz	DXPFUJPEWLCPNH-FBCQKBJTSA-N	-1	0	258.186	-0.248	10	5		CBBERM
NC(=O)C[C@@H](NC(=O)Cc1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000019483357	170810717	/nfs/dbraw/zinc/81/07/17/170810717.db2.gz	FZGWQKBAGZOESM-MRVPVSSYSA-N	-1	0	295.251	-0.418	10	5		CBBERM
C[C@@H](O)[C@@H](NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)[O-]	ZINC000020214058	171076672	/nfs/dbraw/zinc/07/66/72/171076672.db2.gz	KASAYOJUBMESMO-SVGQVSJJSA-N	-1	0	271.229	-0.503	10	5		CBBERM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1ccc([N+](=O)[O-])[nH]1	ZINC000020215044	171077345	/nfs/dbraw/zinc/07/73/45/171077345.db2.gz	VPXYAHMQBOIXOL-VDTYLAMSSA-N	-1	0	269.213	-0.417	10	5		CBBERM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)c1ccc([N+](=O)[O-])[nH]1	ZINC000020215047	171077422	/nfs/dbraw/zinc/07/74/22/171077422.db2.gz	VPXYAHMQBOIXOL-FSPLSTOPSA-N	-1	0	269.213	-0.417	10	5		CBBERM
O=C([O-])Cn1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)cn1	ZINC000038029911	174020983	/nfs/dbraw/zinc/02/09/83/174020983.db2.gz	HZFBYBGQPQIREI-UHFFFAOYSA-N	-1	0	294.227	-0.289	10	5		CBBERM