smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc([O-])c([N+](=O)[O-])c1N	36448084	572211323	/nfs/dbraw/zinc/21/13/23/572211323.db2.gz	KVRIRIIDYKCVCH-UHFFFAOYSA-N	-1	1	169.140	0.465	10	5		ACBEMM
Cc1nc([N+](=O)[O-])c([O-])n1C	39059879	573363718	/nfs/dbraw/zinc/36/37/18/573363718.db2.gz	YVXAKCWVJUPHED-UHFFFAOYSA-N	-1	1	157.129	0.342	10	5		ACBEMM
O=c1[nH][n-]c2cc(F)c([N+](=O)[O-])cc12	258084376	573665589	/nfs/dbraw/zinc/66/55/89/573665589.db2.gz	VXRCGIUKODEDQM-UHFFFAOYSA-N	-1	1	197.125	0.904	10	5		ACBEMM
O=[N+]([O-])c1ccc(-c2nnn[n-]2)nc1	95235409	1424227731	/nfs/dbraw/zinc/22/77/31/1424227731.db2.gz	JCPLEDYLJOERKZ-UHFFFAOYSA-N	-1	1	192.138	0.170	10	5		ACBEMM
CC(C)Oc1nc[n-]c(=O)c1[N+](=O)[O-]	40659649	1169089683	/nfs/dbraw/zinc/08/96/83/1169089683.db2.gz	VFHYXDLUBFIACS-UHFFFAOYSA-N	-1	1	199.166	0.465	10	5		ACBEMM
Cc1nc2c(=O)[nH]cc([N+](=O)[O-])c2[n-]1	687806482	571862026	/nfs/dbraw/zinc/86/20/26/571862026.db2.gz	GECJUQYWJCTOAI-UHFFFAOYSA-N	-1	1	194.150	0.880	10	5		ACBEMM
Cc1nc2c([N+](=O)[O-])c[nH]c(=O)c2[n-]1	687806482	571862030	/nfs/dbraw/zinc/86/20/30/571862030.db2.gz	GECJUQYWJCTOAI-UHFFFAOYSA-N	-1	1	194.150	0.880	10	5		ACBEMM
Nc1c(O)ccc([N+](=O)[O-])c1[O-]	687727092	571890004	/nfs/dbraw/zinc/89/00/04/571890004.db2.gz	AAYMZHRTEDUGRW-UHFFFAOYSA-N	-1	1	170.124	0.588	10	5		ACBEMM
CC(C)OC(=O)c1[n-]cnc1[N+](=O)[O-]	687727582	571892545	/nfs/dbraw/zinc/89/25/45/571892545.db2.gz	LKPYKOMKFPSSDA-UHFFFAOYSA-N	-1	1	199.166	0.883	10	5		ACBEMM
CCCOC(=O)c1[n-]cnc1[N+](=O)[O-]	687727342	571897348	/nfs/dbraw/zinc/89/73/48/571897348.db2.gz	MRNMLPZSXAVEQT-UHFFFAOYSA-N	-1	1	199.166	0.885	10	5		ACBEMM
C[C@H](O)[N-]c1ncc([N+](=O)[O-])s1	687728327	571899443	/nfs/dbraw/zinc/89/94/43/571899443.db2.gz	WJQCWPSGKFHVLR-VKHMYHEASA-N	-1	1	189.196	0.802	10	5		ACBEMM
O=Cc1cc(C(=O)O)[n-]c1[N+](=O)[O-]	687727892	571899815	/nfs/dbraw/zinc/89/98/15/571899815.db2.gz	PQEMUUSWABNNKK-UHFFFAOYSA-N	-1	1	184.107	0.434	10	5		ACBEMM
C[C@@H](O)[N-]c1ncc([N+](=O)[O-])s1	687728326	571900594	/nfs/dbraw/zinc/90/05/94/571900594.db2.gz	WJQCWPSGKFHVLR-GSVOUGTGSA-N	-1	1	189.196	0.802	10	5		ACBEMM
O=c1nc2ccc([N+](=O)[O-])ccc-2[n-]1	687758821	571957726	/nfs/dbraw/zinc/95/77/26/571957726.db2.gz	DPTZWKQSDCZVSZ-UHFFFAOYSA-N	-1	1	191.146	0.783	10	5		ACBEMM
O=C[N-]C(=O)c1ccccc1[N+](=O)[O-]	687761702	571961869	/nfs/dbraw/zinc/96/18/69/571961869.db2.gz	YYUCQVZLBIBCTE-UHFFFAOYSA-N	-1	1	194.146	0.481	10	5		ACBEMM
O=CC(=O)c1ccc([N+](=O)[O-])[n-]1	687761668	571961887	/nfs/dbraw/zinc/96/18/87/571961887.db2.gz	VLUYTHFADUZZQF-UHFFFAOYSA-N	-1	1	168.108	0.305	10	5		ACBEMM
CC(=O)Nc1cc([N+](=O)[O-])c[n-]c1=O	687761449	571962800	/nfs/dbraw/zinc/96/28/00/571962800.db2.gz	ADFGMSBPTBGQMW-UHFFFAOYSA-N	-1	1	197.150	0.654	10	5		ACBEMM
CC[N@@H+](C)Cc1cnc([N+](=O)[O-])[n-]1	115294162	572615802	/nfs/dbraw/zinc/61/58/02/572615802.db2.gz	ADSPCMPCFDQTBF-UHFFFAOYSA-N	-1	1	184.199	0.770	10	5		ACBEMM
O=C1COc2c([N+](=O)[O-])ccc([O-])c21	714110586	572615931	/nfs/dbraw/zinc/61/59/31/572615931.db2.gz	WJQSGAYZSFAORM-UHFFFAOYSA-N	-1	1	195.130	0.876	10	5		ACBEMM
O=c1[n-]c(C2CC2)ncc1[N+](=O)[O-]	115772855	572630370	/nfs/dbraw/zinc/63/03/70/572630370.db2.gz	ZGFHHBOKJSXIFD-UHFFFAOYSA-N	-1	1	181.151	0.556	10	5		ACBEMM
Nc1c([N+](=O)[O-])ccc2occ([O-])c12	714119140	572654230	/nfs/dbraw/zinc/65/42/30/572654230.db2.gz	UTECZKNNOZUBAP-UHFFFAOYSA-N	-1	1	194.146	0.752	10	5		ACBEMM
O=[N+]([O-])c1c[nH]c(=S)[n-]1	104630952	573095509	/nfs/dbraw/zinc/09/55/09/573095509.db2.gz	PYMLPJZYIBKGGI-UHFFFAOYSA-N	-1	1	145.143	0.607	10	5		ACBEMM
Cc1cnc(C(=O)[O-])c([N+](=O)[O-])c1O	39084570	573372092	/nfs/dbraw/zinc/37/20/92/573372092.db2.gz	DRDMYMKTSVHDIJ-UHFFFAOYSA-N	-1	1	198.134	0.290	10	5		ACBEMM
O=[N+]([O-])c1c([O-])nc2ccccn12	206026916	573551794	/nfs/dbraw/zinc/55/17/94/573551794.db2.gz	IJGZRWSSHYWIGD-UHFFFAOYSA-N	-1	1	179.135	0.948	10	5		ACBEMM
C[C@@H](OC(C)(C)C)[C@H](N)C(=O)NO	393591371	573815192	/nfs/dbraw/zinc/81/51/92/573815192.db2.gz	RGWRWDPACBJEDA-RITPCOANSA-N	-1	1	190.243	0.023	10	5		ACBEMM
CC(=O)c1cc([N+](=O)[O-])cc(=O)[n-]1	95766402	166320427	/nfs/dbraw/zinc/32/04/27/166320427.db2.gz	PTYLQLFNXHGQAD-UHFFFAOYSA-N	-1	1	182.135	0.898	10	5		ACBEMM
CC(=O)c1nc([N+](=O)[O-])[n-]c1C	39072587	166332005	/nfs/dbraw/zinc/33/20/05/166332005.db2.gz	GHUALMJETKJFFF-UHFFFAOYSA-N	-1	1	169.140	0.829	10	5		ACBEMM
CCCNc1nc[n-]c(=O)c1[N+](=O)[O-]	12654018	167008410	/nfs/dbraw/zinc/00/84/10/167008410.db2.gz	POQMFODRHQRCIQ-UHFFFAOYSA-N	-1	1	198.182	0.500	10	5		ACBEMM
CCNc1nc[n-]c(=O)c1[N+](=O)[O-]	12654014	167314338	/nfs/dbraw/zinc/31/43/38/167314338.db2.gz	KBELBXDITLHTLJ-UHFFFAOYSA-N	-1	1	184.155	0.110	10	5		ACBEMM
COc1cc([O-])c([N+](=O)[O-])cn1	95616369	168237696	/nfs/dbraw/zinc/23/76/96/168237696.db2.gz	OFLPOWGOVFJSTQ-UHFFFAOYSA-N	-1	1	170.124	0.704	10	5		ACBEMM
COc1cc(=O)c([N+](=O)[O-])c[n-]1	95616369	168237697	/nfs/dbraw/zinc/23/76/97/168237697.db2.gz	OFLPOWGOVFJSTQ-UHFFFAOYSA-N	-1	1	170.124	0.704	10	5		ACBEMM
Cn1cnc([N+](=O)[O-])c1[O-]	38915902	169055805	/nfs/dbraw/zinc/05/58/05/169055805.db2.gz	AHFJNVHKYUDTAQ-UHFFFAOYSA-N	-1	1	143.102	0.034	10	5	in-vitro	ACBEMM
NC(=S)c1cc([O-])cc([N+](=O)[O-])c1	83342877	169166146	/nfs/dbraw/zinc/16/61/46/169166146.db2.gz	OOYWZDYECABEJF-UHFFFAOYSA-N	-1	1	198.203	0.935	10	5		ACBEMM
NN=c1nc[n-]c(Cl)c1[N+](=O)[O-]	12653953	169239847	/nfs/dbraw/zinc/23/98/47/169239847.db2.gz	DAEOYVCNUJFQAW-UHFFFAOYSA-N	-1	1	189.562	0.324	10	5		ACBEMM
Nc1cc([O-])c(CO)cc1[N+](=O)[O-]	299889167	169288039	/nfs/dbraw/zinc/28/80/39/169288039.db2.gz	FJDMHUXVFXPOTI-UHFFFAOYSA-N	-1	1	184.151	0.375	10	5		ACBEMM
O=C([O-])c1c(O)ccc([N+](=O)[O-])c1O	38325262	169356026	/nfs/dbraw/zinc/35/60/26/169356026.db2.gz	ALIBUAQOBPFPFJ-UHFFFAOYSA-N	-1	1	199.118	0.704	10	5		ACBEMM
O=c1[n-]cnc(C2CC2)c1[N+](=O)[O-]	96311397	171199102	/nfs/dbraw/zinc/19/91/02/171199102.db2.gz	RBQBGYXNZGIFGA-UHFFFAOYSA-N	-1	1	181.151	0.968	10	5		ACBEMM
NC(=S)c1ccc([O-])cc1[N+](=O)[O-]	96938229	171199474	/nfs/dbraw/zinc/19/94/74/171199474.db2.gz	GIJXYBUCCPKXAA-UHFFFAOYSA-N	-1	1	198.203	0.935	10	5		ACBEMM
CCOc1nc(=NN)[n-]cc1[N+](=O)[O-]	233785960	344704427	/nfs/dbraw/zinc/70/44/27/344704427.db2.gz	SVIKZYJOSBWQCD-UHFFFAOYSA-N	-1	1	199.170	0.069	10	5		ACBEMM
Cc1nc(C)c([N+](=O)[O-])c(=O)[n-]1	25492289	343087029	/nfs/dbraw/zinc/08/70/29/343087029.db2.gz	ZKRBDTOZWLICMC-UHFFFAOYSA-N	-1	1	169.140	0.295	10	5		ACBEMM
COc1cc([N+](=O)[O-])c(N)cc1[O-]	34142408	343111612	/nfs/dbraw/zinc/11/16/12/343111612.db2.gz	OTAHYEIKZYBHBS-UHFFFAOYSA-N	-1	1	184.151	0.891	10	5		ACBEMM
Cc1nc(C2CC2)c([N+](=O)[O-])c(=O)[n-]1	96311398	343695615	/nfs/dbraw/zinc/69/56/15/343695615.db2.gz	ARDMAPKSNDCKQD-UHFFFAOYSA-N	-1	1	195.178	0.864	10	5		ACBEMM
O=C([O-])Cc1cc(O)ccc1[N+](=O)[O-]	146177869	344039389	/nfs/dbraw/zinc/03/93/89/344039389.db2.gz	DQZPMHKOFNDCHT-UHFFFAOYSA-N	-1	1	197.146	0.928	10	5		ACBEMM
COc1cc([O-])c(N)cc1[N+](=O)[O-]	224508520	344470465	/nfs/dbraw/zinc/47/04/65/344470465.db2.gz	KCSVRACRPCRDJD-UHFFFAOYSA-N	-1	1	184.151	0.891	10	5		ACBEMM
Nc1cc([N+](=O)[O-])cc2c([O-])coc12	306936062	345707225	/nfs/dbraw/zinc/70/72/25/345707225.db2.gz	JDGFAYHWAXKZLN-UHFFFAOYSA-N	-1	1	194.146	0.752	10	5		ACBEMM
O=Cc1c[n-]c([N+](=O)[O-])n1	39060913	351486835	/nfs/dbraw/zinc/48/68/35/351486835.db2.gz	MSBCVLHFCWIVTP-UHFFFAOYSA-N	-1	1	141.086	0.130	10	5		ACBEMM
CNN=c1[n-]cc(F)cc1[N+](=O)[O-]	575450637	352210453	/nfs/dbraw/zinc/21/04/53/352210453.db2.gz	MMNJXIUAXIGRCV-UHFFFAOYSA-N	-1	1	186.146	0.675	10	5		ACBEMM
CNN=c1nc[n-]c(F)c1[N+](=O)[O-]	575462540	352252559	/nfs/dbraw/zinc/25/25/59/352252559.db2.gz	KZZJWGRFUNBHMZ-UHFFFAOYSA-N	-1	1	187.134	0.070	10	5		ACBEMM
O=c1[nH]ccc([S-])c1[N+](=O)[O-]	575471271	352286175	/nfs/dbraw/zinc/28/61/75/352286175.db2.gz	NYOOSZILXPSRLS-UHFFFAOYSA-N	-1	1	172.165	0.984	10	5		ACBEMM
Nc1c(C(=O)[O-])ccc(O)c1[N+](=O)[O-]	575718549	352897908	/nfs/dbraw/zinc/89/79/08/352897908.db2.gz	DRXSZJHZZZMNNH-UHFFFAOYSA-N	-1	1	198.134	0.581	10	5		ACBEMM
Nc1cc(O)c([N+](=O)[O-])c(C(=O)[O-])c1	575718870	352899474	/nfs/dbraw/zinc/89/94/74/352899474.db2.gz	IWYPTMITHABPHC-UHFFFAOYSA-N	-1	1	198.134	0.581	10	5		ACBEMM
Nc1cc(C(=O)[O-])cc(O)c1[N+](=O)[O-]	575719188	352900156	/nfs/dbraw/zinc/90/01/56/352900156.db2.gz	ORLBQYGEMAPDPP-UHFFFAOYSA-N	-1	1	198.134	0.581	10	5		ACBEMM
COc1cc(N)c([O-])c([N+](=O)[O-])c1	575727118	352904462	/nfs/dbraw/zinc/90/44/62/352904462.db2.gz	BBXLYOVOTXDJCL-UHFFFAOYSA-N	-1	1	184.151	0.891	10	5		ACBEMM
COc1ccc([N+](=O)[O-])c([O-])c1N	575727473	352905101	/nfs/dbraw/zinc/90/51/01/352905101.db2.gz	FWNDWQXLYADAMM-UHFFFAOYSA-N	-1	1	184.151	0.891	10	5		ACBEMM
COc1c([N+](=O)[O-])ccc([O-])c1N	575727452	352905160	/nfs/dbraw/zinc/90/51/60/352905160.db2.gz	FHMMPIYLFDKQGW-UHFFFAOYSA-N	-1	1	184.151	0.891	10	5		ACBEMM
COc1ccc(N)c([N+](=O)[O-])c1[O-]	575728295	352905236	/nfs/dbraw/zinc/90/52/36/352905236.db2.gz	MQNPVPLCILSACE-UHFFFAOYSA-N	-1	1	184.151	0.891	10	5		ACBEMM
COc1c(N)ccc([N+](=O)[O-])c1[O-]	575729165	352905270	/nfs/dbraw/zinc/90/52/70/352905270.db2.gz	WCOJAKRHMCOJAQ-UHFFFAOYSA-N	-1	1	184.151	0.891	10	5		ACBEMM
COc1ccc(N)c([O-])c1[N+](=O)[O-]	575727932	352905275	/nfs/dbraw/zinc/90/52/75/352905275.db2.gz	LNHXJVVWAGUVFQ-UHFFFAOYSA-N	-1	1	184.151	0.891	10	5		ACBEMM
COc1c([O-])ccc([N+](=O)[O-])c1N	575727875	352905284	/nfs/dbraw/zinc/90/52/84/352905284.db2.gz	HYYMWHYLGXTXEP-UHFFFAOYSA-N	-1	1	184.151	0.891	10	5		ACBEMM
COc1c(N)ccc([O-])c1[N+](=O)[O-]	575727903	352905368	/nfs/dbraw/zinc/90/53/68/352905368.db2.gz	KIKWAYLALYFVIG-UHFFFAOYSA-N	-1	1	184.151	0.891	10	5		ACBEMM