smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc2c(c1)c(=O)oc1cccc([O-])c12	ZINC000144774293	343137858	/nfs/dbraw/zinc/13/78/58/343137858.db2.gz	LAXWIPZEROPHAB-UHFFFAOYSA-N	-1	1	227.219	2.234	10	5		BEBEMM
O=c1c2ccc([O-])cc2oc2cccc(O)c12	ZINC000015118979	384720882	/nfs/dbraw/zinc/72/08/82/384720882.db2.gz	IUSXGFFUHTXSRD-UHFFFAOYSA-N	-1	1	228.203	2.357	10	5	biogenic,in-vitro	BEBEMM
CC(C)OC(=O)c1[n-]nc2cc([N+](=O)[O-])ccc21	ZINC000575432093	387056939	/nfs/dbraw/zinc/05/69/39/387056939.db2.gz	DPBKJGKDVBMXDH-UHFFFAOYSA-N	-1	1	249.226	2.036	10	5		BEBEMM
Cc1cc(OC(F)F)c([O-])c([N+](=O)[O-])c1	ZINC000575667090	387319633	/nfs/dbraw/zinc/31/96/33/387319633.db2.gz	KIEHSPSUGNCQPP-UHFFFAOYSA-N	-1	1	219.143	2.210	10	5		BEBEMM
COc1cc(C(F)F)c([O-])cc1[N+](=O)[O-]	ZINC000575668718	387326392	/nfs/dbraw/zinc/32/63/92/387326392.db2.gz	MRHJDQZHNINHDA-UHFFFAOYSA-N	-1	1	219.143	2.247	10	5		BEBEMM
O=c1c2cccc([O-])c2oc2cccc(O)c12	ZINC000015118974	343262975	/nfs/dbraw/zinc/26/29/75/343262975.db2.gz	APIPFXZYOMIJQG-UHFFFAOYSA-N	-1	1	228.203	2.357	10	5	endogenous,in-man	BEBEMM
O=c1c2cccc([O-])c2oc2c(O)ccc(O)c12	ZINC000014821978	344419605	/nfs/dbraw/zinc/41/96/05/344419605.db2.gz	HFSVZCUBASBXKP-UHFFFAOYSA-N	-1	1	244.202	2.063	10	5	biogenic	BEBEMM
Cc1cc([O-])cc([N+](=O)[O-])c1Br	ZINC000306724680	350894050	/nfs/dbraw/zinc/89/40/50/350894050.db2.gz	VKNUDXGZVLLQNF-UHFFFAOYSA-N	-1	1	232.033	2.371	10	5		BEBEMM
O=c1c2cc(O)ccc2oc2cc([O-])cc(O)c12	ZINC000006094144	355858126	/nfs/dbraw/zinc/85/81/26/355858126.db2.gz	JJUNZBRHHGLJQW-UHFFFAOYSA-N	-1	1	244.202	2.063	10	5	endogenous,in-man	BEBEMM
CC(=O)c1c([O-])cc([N+](=O)[O-])cc1OC(F)F	ZINC000575663306	384425012	/nfs/dbraw/zinc/42/50/12/384425012.db2.gz	WEXLXUGXEQTNJC-UHFFFAOYSA-N	-1	1	247.153	2.104	10	5		BEBEMM
COc1c([O-])cc([N+](=O)[O-])cc1Br	ZINC000575691119	384646607	/nfs/dbraw/zinc/64/66/07/384646607.db2.gz	IFEDOAQCUWVBKC-UHFFFAOYSA-N	-1	1	248.032	2.072	10	5		BEBEMM
Cc1ccc([N+](=O)[O-])cc1Nc1nccc(=O)[n-]1	ZINC000141363316	345860097	/nfs/dbraw/zinc/86/00/97/345860097.db2.gz	VOKZZZWGEYZICE-UHFFFAOYSA-N	-1	1	246.226	2.142	10	5		BEBEMM
CCOc1c([N+](=O)[O-])ccc([O-])c1OC(F)F	ZINC000575657006	387044260	/nfs/dbraw/zinc/04/42/60/387044260.db2.gz	IGXVVAFEJGBXAW-UHFFFAOYSA-N	-1	1	249.169	2.301	10	5		BEBEMM
Cc1c(OC(F)F)c([O-])ccc1[N+](=O)[O-]	ZINC000575666079	387311894	/nfs/dbraw/zinc/31/18/94/387311894.db2.gz	GNINROCKJGFVCA-UHFFFAOYSA-N	-1	1	219.143	2.210	10	5		BEBEMM
COc1cc([O-])cc([N+](=O)[O-])c1C(F)F	ZINC000575669502	384453527	/nfs/dbraw/zinc/45/35/27/384453527.db2.gz	YHYWFFHDAFBBRA-UHFFFAOYSA-N	-1	1	219.143	2.247	10	5		BEBEMM
CC(=O)c1c([O-])cc(C(F)F)cc1[N+](=O)[O-]	ZINC000575667543	384443411	/nfs/dbraw/zinc/44/34/11/384443411.db2.gz	GVHHEPIMGBIURL-UHFFFAOYSA-N	-1	1	231.154	2.441	10	5		BEBEMM
CCOC(=O)c1c([O-])cc(Cl)cc1[N+](=O)[O-]	ZINC000575700309	384737054	/nfs/dbraw/zinc/73/70/54/384737054.db2.gz	GMZUMUFIQQREHW-UHFFFAOYSA-N	-1	1	245.618	2.131	10	5		BEBEMM
CC(C)c1nnc(-c2cc([N+](=O)[O-])ccc2[O-])[nH]1	ZINC000072237746	384843942	/nfs/dbraw/zinc/84/39/42/384843942.db2.gz	VYOGZGZASTXIOP-UHFFFAOYSA-N	-1	1	248.242	2.209	10	5		BEBEMM
CCOc1ccc([N+](=O)[O-])c(OC(F)F)c1[O-]	ZINC000575657878	387045931	/nfs/dbraw/zinc/04/59/31/387045931.db2.gz	MQTTZZOMYMAAAZ-UHFFFAOYSA-N	-1	1	249.169	2.301	10	5		BEBEMM
CCc1cc(OC(F)F)c([O-])c([N+](=O)[O-])c1	ZINC000575658631	387048074	/nfs/dbraw/zinc/04/80/74/387048074.db2.gz	CXVDHVIEEZLTOF-UHFFFAOYSA-N	-1	1	233.170	2.464	10	5		BEBEMM
O=[N+]([O-])c1cc([O-])cc(OC(F)F)c1F	ZINC000575662022	387161405	/nfs/dbraw/zinc/16/14/05/387161405.db2.gz	ZSBMXNXMVNISCI-UHFFFAOYSA-N	-1	1	223.106	2.041	10	5		BEBEMM
Cc1c([O-])ccc([N+](=O)[O-])c1OC(F)F	ZINC000575667365	387317785	/nfs/dbraw/zinc/31/77/85/387317785.db2.gz	MPVWELJFSIGCKS-UHFFFAOYSA-N	-1	1	219.143	2.210	10	5		BEBEMM
O=[N+]([O-])c1cc([O-])cc(OC(F)(F)F)c1	ZINC000238707529	361364157	/nfs/dbraw/zinc/36/41/57/361364157.db2.gz	OAHNMUBPYCRZTM-UHFFFAOYSA-N	-1	1	223.106	2.199	10	5		BEBEMM
O=[N+]([O-])c1ccc(-c2ccccc2[O-])nc1	ZINC000584623243	385609966	/nfs/dbraw/zinc/60/99/66/385609966.db2.gz	JXLFMUFEUWXULD-UHFFFAOYSA-N	-1	1	216.196	2.362	10	5		BEBEMM
CCc1c([O-])ccc([N+](=O)[O-])c1OC(F)F	ZINC000575659397	387046261	/nfs/dbraw/zinc/04/62/61/387046261.db2.gz	GHFNKPZZXKAECF-UHFFFAOYSA-N	-1	1	233.170	2.464	10	5		BEBEMM
O=[N+]([O-])c1ccc(F)c([O-])c1OC(F)F	ZINC000575661720	387111764	/nfs/dbraw/zinc/11/17/64/387111764.db2.gz	VMCINOZPKGFAQH-UHFFFAOYSA-N	-1	1	223.106	2.041	10	5		BEBEMM
O=[N+]([O-])c1ccc(OC(F)F)c([O-])c1F	ZINC000575662017	387162670	/nfs/dbraw/zinc/16/26/70/387162670.db2.gz	ZONJGFRAGACGKG-UHFFFAOYSA-N	-1	1	223.106	2.041	10	5		BEBEMM
COc1cc([O-])cc([N+](=O)[O-])c1Br	ZINC000575691614	387379352	/nfs/dbraw/zinc/37/93/52/387379352.db2.gz	OWTZDSVZIBCKJM-UHFFFAOYSA-N	-1	1	248.032	2.072	10	5		BEBEMM
CCOc1c([O-])ccc([N+](=O)[O-])c1OC(F)F	ZINC000575656811	384373752	/nfs/dbraw/zinc/37/37/52/384373752.db2.gz	GWFRPXQCCZTDGD-UHFFFAOYSA-N	-1	1	249.169	2.301	10	5		BEBEMM
CC(=O)c1cc([O-])cc([N+](=O)[O-])c1OC(F)F	ZINC000575663019	387270581	/nfs/dbraw/zinc/27/05/81/387270581.db2.gz	PAKXXTHXRHMBCJ-UHFFFAOYSA-N	-1	1	247.153	2.104	10	5		BEBEMM
O=[N+]([O-])c1cc([O-])c(OC(F)F)cc1F	ZINC000575661034	387051232	/nfs/dbraw/zinc/05/12/32/387051232.db2.gz	GIZBAIWCWHOONG-UHFFFAOYSA-N	-1	1	223.106	2.041	10	5		BEBEMM
O=[N+]([O-])c1c(F)c([O-])ccc1OC(F)F	ZINC000575661603	387108277	/nfs/dbraw/zinc/10/82/77/387108277.db2.gz	QFYVGTNVGVWFMR-UHFFFAOYSA-N	-1	1	223.106	2.041	10	5		BEBEMM
CC(=O)c1cc([N+](=O)[O-])cc([O-])c1OC(F)F	ZINC000575663130	387270573	/nfs/dbraw/zinc/27/05/73/387270573.db2.gz	QNCLQLAECGIHQQ-UHFFFAOYSA-N	-1	1	247.153	2.104	10	5		BEBEMM
CC(=O)c1cc(C(F)F)c([N+](=O)[O-])cc1[O-]	ZINC000575669507	387329051	/nfs/dbraw/zinc/32/90/51/387329051.db2.gz	YRQGNVNEILEMAH-UHFFFAOYSA-N	-1	1	231.154	2.441	10	5		BEBEMM
CCOc1cc([N+](=O)[O-])cc(CC)c1[O-]	ZINC000575697523	387391159	/nfs/dbraw/zinc/39/11/59/387391159.db2.gz	XVOBLAAVRVVRFJ-UHFFFAOYSA-N	-1	1	211.217	2.262	10	5		BEBEMM
O=c1c2cccc(O)c2oc2cc([O-])cc(O)c12	ZINC000006567315	368863304	/nfs/dbraw/zinc/86/33/04/368863304.db2.gz	XESIWQIMUSNPRO-UHFFFAOYSA-N	-1	1	244.202	2.063	10	5	biogenic,in-vitro	BEBEMM
Cc1c([O-])cc(Br)cc1[N+](=O)[O-]	ZINC000014983148	350228724	/nfs/dbraw/zinc/22/87/24/350228724.db2.gz	KDUWLYPHIKTHCV-UHFFFAOYSA-N	-1	1	232.033	2.371	10	5		BEBEMM
CCc1cc([O-])c(OC(F)F)cc1[N+](=O)[O-]	ZINC000575660768	387052794	/nfs/dbraw/zinc/05/27/94/387052794.db2.gz	WRKOUDYDECXIJF-UHFFFAOYSA-N	-1	1	233.170	2.464	10	5		BEBEMM
CCOc1cc(CC)cc([N+](=O)[O-])c1[O-]	ZINC000575695246	387394764	/nfs/dbraw/zinc/39/47/64/387394764.db2.gz	HKKNQQSXLZPINJ-UHFFFAOYSA-N	-1	1	211.217	2.262	10	5		BEBEMM
O=c1c2ccc([O-])cc2oc2ccc(O)cc12	ZINC000013838948	182988152	/nfs/dbraw/zinc/98/81/52/182988152.db2.gz	UHFHFHSHVGUMIQ-UHFFFAOYSA-N	-1	1	228.203	2.357	10	5		BEBEMM
CCOc1cc(OC(F)F)c([O-])c([N+](=O)[O-])c1	ZINC000575658825	387045470	/nfs/dbraw/zinc/04/54/70/387045470.db2.gz	SLJJRURJWUPFDY-UHFFFAOYSA-N	-1	1	249.169	2.301	10	5		BEBEMM
CCc1cc([N+](=O)[O-])cc(OC(F)F)c1[O-]	ZINC000575659314	387050516	/nfs/dbraw/zinc/05/05/16/387050516.db2.gz	FSAMCDYOODRHNL-UHFFFAOYSA-N	-1	1	233.170	2.464	10	5		BEBEMM
CCOc1cc([N+](=O)[O-])c(OC(F)F)cc1[O-]	ZINC000575659734	387052133	/nfs/dbraw/zinc/05/21/33/387052133.db2.gz	XQOOXYYFLCTFGT-UHFFFAOYSA-N	-1	1	249.169	2.301	10	5		BEBEMM
CCOc1cc(CC)c([O-])c([N+](=O)[O-])c1	ZINC000575696279	387395424	/nfs/dbraw/zinc/39/54/24/387395424.db2.gz	LJYIKYKXWMSZAL-UHFFFAOYSA-N	-1	1	211.217	2.262	10	5		BEBEMM
CCOc1cc([N+](=O)[O-])c(CC)cc1[O-]	ZINC000575696410	387396954	/nfs/dbraw/zinc/39/69/54/387396954.db2.gz	NKAHXEPERAXCJA-UHFFFAOYSA-N	-1	1	211.217	2.262	10	5		BEBEMM
CC(=O)c1c([O-])cc(OC(F)F)cc1[N+](=O)[O-]	ZINC000575662654	387200437	/nfs/dbraw/zinc/20/04/37/387200437.db2.gz	FJRRBJPEPAAPDV-UHFFFAOYSA-N	-1	1	247.153	2.104	10	5		BEBEMM
COc1cc(Br)c([N+](=O)[O-])cc1[O-]	ZINC000025501710	351021887	/nfs/dbraw/zinc/02/18/87/351021887.db2.gz	WZVFUTFJQNFKST-UHFFFAOYSA-N	-1	1	248.032	2.072	10	5		BEBEMM
CC(=O)c1cc(OC(F)F)c([N+](=O)[O-])cc1[O-]	ZINC000575663168	384423396	/nfs/dbraw/zinc/42/33/96/384423396.db2.gz	RBNKDDGOFIVHPF-UHFFFAOYSA-N	-1	1	247.153	2.104	10	5		BEBEMM
O=[N+]([O-])c1cc2n[n-]c(Cl)c2c([N+](=O)[O-])c1	ZINC000014983666	363366547	/nfs/dbraw/zinc/36/65/47/363366547.db2.gz	ZCDNYPKXWMOUJV-UHFFFAOYSA-N	-1	1	242.578	2.033	10	5		BEBEMM
Cc1cccc([N-]c2ncccc2[N+](=O)[O-])n1	ZINC000139088547	361565401	/nfs/dbraw/zinc/56/54/01/361565401.db2.gz	ZAUNDGHWOMEVPW-UHFFFAOYSA-N	-1	1	230.227	2.437	10	5		BEBEMM
CC(=O)c1cc([O-])c(OC(F)F)c([N+](=O)[O-])c1	ZINC000575662853	387194728	/nfs/dbraw/zinc/19/47/28/387194728.db2.gz	KOVIHSOYWBZOHA-UHFFFAOYSA-N	-1	1	247.153	2.104	10	5		BEBEMM
COc1c(Br)cc([O-])cc1[N+](=O)[O-]	ZINC000575690870	387381174	/nfs/dbraw/zinc/38/11/74/387381174.db2.gz	DZGYPRXDFNOREH-UHFFFAOYSA-N	-1	1	248.032	2.072	10	5		BEBEMM
Cc1cc([N+](=O)[O-])cc(OC(F)F)c1[O-]	ZINC000575669068	387325621	/nfs/dbraw/zinc/32/56/21/387325621.db2.gz	XYXCJYCSHKHXLU-UHFFFAOYSA-N	-1	1	219.143	2.210	10	5		BEBEMM
CCCCOc1cc([N+](=O)[O-])ccc1[O-]	ZINC000059849177	343713585	/nfs/dbraw/zinc/71/35/85/343713585.db2.gz	OSJADQJAYORFFF-UHFFFAOYSA-N	-1	1	211.217	2.479	10	5		BEBEMM
O=c1ccc2nc3ccc([O-])cc3[nH]c-2c1	ZINC000095587857	183286008	/nfs/dbraw/zinc/28/60/08/183286008.db2.gz	GDZZZIJWRBVEKB-UHFFFAOYSA-N	-1	1	212.208	2.194	10	5		BEBEMM
CCOc1cc(OC(F)F)cc([N+](=O)[O-])c1[O-]	ZINC000575656020	387038168	/nfs/dbraw/zinc/03/81/68/387038168.db2.gz	BOZFROYPDZDITI-UHFFFAOYSA-N	-1	1	249.169	2.301	10	5		BEBEMM
CCc1c([N+](=O)[O-])ccc([O-])c1OC(F)F	ZINC000575659389	387046466	/nfs/dbraw/zinc/04/64/66/387046466.db2.gz	LJYRYVPSLGEZHP-UHFFFAOYSA-N	-1	1	233.170	2.464	10	5		BEBEMM
Cc1cc([O-])c(OC(F)F)cc1[N+](=O)[O-]	ZINC000575665091	387313927	/nfs/dbraw/zinc/31/39/27/387313927.db2.gz	BDJQMNBSPYNVCF-UHFFFAOYSA-N	-1	1	219.143	2.210	10	5		BEBEMM
CCOC(=O)c1c([O-])cc([N+](=O)[O-])cc1Cl	ZINC000575701314	387404668	/nfs/dbraw/zinc/40/46/68/387404668.db2.gz	VLXYKESCYUNOMI-UHFFFAOYSA-N	-1	1	245.618	2.131	10	5		BEBEMM
CCOC(=O)c1cc(Cl)c([N+](=O)[O-])cc1[O-]	ZINC000575701012	387405409	/nfs/dbraw/zinc/40/54/09/387405409.db2.gz	PQBLEDZPGWQLAG-UHFFFAOYSA-N	-1	1	245.618	2.131	10	5		BEBEMM