smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)c1cc(=O)[n-]cc1[N+](=O)[O-]	952876411	757568205	/nfs/dbraw/zinc/56/82/05/757568205.db2.gz	PVUSGPRCANOJSO-UHFFFAOYSA-N	-1	3	182.135	0.898	50	5		ACBAHM
O=[N+]([O-])c1c[nH]c(=S)[n-]c1=S	25493763	491021076	/nfs/dbraw/zinc/02/10/76/491021076.db2.gz	STAKIXGTVYGYMS-UHFFFAOYSA-N	-1	3	189.221	0.962	50	5		ACBAHM
Cc1c[n-]c(=O)c([N+](=O)[O-])c1	9490617	343021772	/nfs/dbraw/zinc/02/17/72/343021772.db2.gz	QAINEQVHSHARMD-UHFFFAOYSA-N	-1	3	154.125	0.592	50	5	in-vitro	ACBAHM
Cc1c[n-]c(=NN)c([N+](=O)[O-])c1	12471852	343031428	/nfs/dbraw/zinc/03/14/28/343031428.db2.gz	XDMWWISPNLFVGD-UHFFFAOYSA-N	-1	3	168.156	0.584	50	5	in-vitro	ACBAHM
CCOC(=O)c1cc([N+](=O)[O-])[n-]n1	5129356	167370202	/nfs/dbraw/zinc/37/02/02/167370202.db2.gz	SNZZJCBTYCCHNG-UHFFFAOYSA-N	-1	3	185.139	0.495	50	5		ACBAHM
CCOC(=O)c1cc([N+](=O)[O-])n[n-]1	5129356	167370205	/nfs/dbraw/zinc/37/02/05/167370205.db2.gz	SNZZJCBTYCCHNG-UHFFFAOYSA-N	-1	3	185.139	0.495	50	5		ACBAHM
COC(=O)c1cc([N+](=O)[O-])[n-]n1	3908866	168130226	/nfs/dbraw/zinc/13/02/26/168130226.db2.gz	OTINMTPELZSAPX-UHFFFAOYSA-N	-1	3	171.112	0.105	50	5	in-vitro	ACBAHM
COC(=O)c1cc([N+](=O)[O-])n[n-]1	3908866	168130228	/nfs/dbraw/zinc/13/02/28/168130228.db2.gz	OTINMTPELZSAPX-UHFFFAOYSA-N	-1	3	171.112	0.105	50	5	in-vitro	ACBAHM
COc1cc(=O)[n-]cc1[N+](=O)[O-]	15021489	168227255	/nfs/dbraw/zinc/22/72/55/168227255.db2.gz	BBXOGUKAXIFZAE-UHFFFAOYSA-N	-1	3	170.124	0.292	50	5	in-vitro	ACBAHM
COc1cc(CO)c([N+](=O)[O-])cc1[O-]	50273180	168234248	/nfs/dbraw/zinc/23/42/48/168234248.db2.gz	ILTAOBUUHMDUBI-UHFFFAOYSA-N	-1	3	199.162	0.801	50	5		ACBAHM
COc1cc([N+](=O)[O-])c[n-]c1=O	38548616	168241371	/nfs/dbraw/zinc/24/13/71/168241371.db2.gz	JDHPYWKDVDFUDW-UHFFFAOYSA-N	-1	3	170.124	0.292	50	5	in-vitro	ACBAHM
COc1n[n-]c2ncc([N+](=O)[O-])cc12	95803681	168283414	/nfs/dbraw/zinc/28/34/14/168283414.db2.gz	QKCRVRSYXLBOET-UHFFFAOYSA-N	-1	3	194.150	0.875	50	5		ACBAHM
COc1nc[n-]c1[N+](=O)[O-]	5424621	168285961	/nfs/dbraw/zinc/28/59/61/168285961.db2.gz	MTLKLMBVLAVCAT-UHFFFAOYSA-N	-1	3	143.102	0.327	50	5		ACBAHM
COc1[n-]cnc1[N+](=O)[O-]	5424621	168285963	/nfs/dbraw/zinc/28/59/63/168285963.db2.gz	MTLKLMBVLAVCAT-UHFFFAOYSA-N	-1	3	143.102	0.327	50	5		ACBAHM
NN=c1[n-]cccc1[N+](=O)[O-]	4945865	169239950	/nfs/dbraw/zinc/23/99/50/169239950.db2.gz	QPDGBZPNEZMTOU-UHFFFAOYSA-N	-1	3	154.129	0.275	50	5	in-vitro	ACBAHM
N[C@@H](C(=O)[O-])c1cccc([N+](=O)[O-])c1	4204144	169241475	/nfs/dbraw/zinc/24/14/75/169241475.db2.gz	RJMYTHGQVJWWJO-SSDOTTSWSA-N	-1	3	196.162	0.679	50	5		ACBAHM
N[C@H](C(=O)[O-])c1cccc([N+](=O)[O-])c1	4202371	169262226	/nfs/dbraw/zinc/26/22/26/169262226.db2.gz	RJMYTHGQVJWWJO-ZETCQYMHSA-N	-1	3	196.162	0.679	50	5		ACBAHM
Nc1c([O-])cccc1[N+](=O)[O-]	4272219	169283003	/nfs/dbraw/zinc/28/30/03/169283003.db2.gz	KUCWUAFNGCMZDB-UHFFFAOYSA-N	-1	3	154.125	0.883	50	5	in-vitro	ACBAHM
Nc1cc([O-])cc([N+](=O)[O-])c1	5936357	169287388	/nfs/dbraw/zinc/28/73/88/169287388.db2.gz	VYBFQVODGUQVGO-UHFFFAOYSA-N	-1	3	154.125	0.883	50	5	in-vitro	ACBAHM
Nc1ccc([O-])cc1[N+](=O)[O-]	4262549	169293346	/nfs/dbraw/zinc/29/33/46/169293346.db2.gz	IQXUIDYRTHQTET-UHFFFAOYSA-N	-1	3	154.125	0.883	50	5	in-vitro	ACBAHM
Nc1ccc([N+](=O)[O-])cc1[O-]	4253742	169294086	/nfs/dbraw/zinc/29/40/86/169294086.db2.gz	DOPJTDJKZNWLRB-UHFFFAOYSA-N	-1	3	154.125	0.883	50	5	in-vitro	ACBAHM
Nc1nc(=S)[n-]cc1[N+](=O)[O-]	17289250	169305014	/nfs/dbraw/zinc/30/50/14/169305014.db2.gz	ZUBDTVFGNPAKFJ-UHFFFAOYSA-N	-1	3	172.169	0.630	50	5	in-vitro	ACBAHM
O=C1[N-]c2ccc([N+](=O)[O-])cc2C1=O	3860649	169390835	/nfs/dbraw/zinc/39/08/35/169390835.db2.gz	UNMYHYODJHKLOC-UHFFFAOYSA-N	-1	3	192.130	0.730	50	5	in-vivo	ACBAHM
O=c1nc[n-]c2sc([N+](=O)[O-])cc12	35287399	169417272	/nfs/dbraw/zinc/41/72/72/169417272.db2.gz	JKIINYBBWNXMCW-UHFFFAOYSA-N	-1	3	197.175	0.893	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1cc([N+](=O)[O-])[n-]n1	4343199	171012942	/nfs/dbraw/zinc/01/29/42/171012942.db2.gz	UKZXCZWGGXVKNN-UHFFFAOYSA-N	-1	3	158.073	0.226	50	5		ACBAHM
O=[N+]([O-])c1[n-]cnc1Cl	6645761	171020705	/nfs/dbraw/zinc/02/07/05/171020705.db2.gz	ZJYZSKPVPVBBFB-UHFFFAOYSA-N	-1	3	147.521	0.971	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1nc[n-]c1Cl	6645761	171020707	/nfs/dbraw/zinc/02/07/07/171020707.db2.gz	ZJYZSKPVPVBBFB-UHFFFAOYSA-N	-1	3	147.521	0.971	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1cc([O-])ccc1NCCO	15022123	171029182	/nfs/dbraw/zinc/02/91/82/171029182.db2.gz	UXKLYBMQAHYULT-UHFFFAOYSA-N	-1	3	198.178	0.705	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1cnc(Cl)[n-]1	5425251	207350836	/nfs/dbraw/zinc/35/08/36/207350836.db2.gz	BOJZBRDIZUHTCE-UHFFFAOYSA-N	-1	3	147.521	0.971	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1c[n-]c(Cl)n1	5425251	207350843	/nfs/dbraw/zinc/35/08/43/207350843.db2.gz	BOJZBRDIZUHTCE-UHFFFAOYSA-N	-1	3	147.521	0.971	50	5	in-vitro	ACBAHM
CNC(=O)Nc1[n-]cnc1[N+](=O)[O-]	6187427	343012957	/nfs/dbraw/zinc/01/29/57/343012957.db2.gz	ULSLUOXMWFJOCN-UHFFFAOYSA-N	-1	3	185.143	0.069	50	5		ACBAHM
Cc1cc([N+](=O)[O-])c[n-]c1=O	8615863	343018990	/nfs/dbraw/zinc/01/89/90/343018990.db2.gz	FPTYZBDNBMVYCL-UHFFFAOYSA-N	-1	3	154.125	0.592	50	5	in-vitro	ACBAHM
Cc1cc(=O)[n-]cc1[N+](=O)[O-]	8698095	343019363	/nfs/dbraw/zinc/01/93/63/343019363.db2.gz	AIEHUZHKFUNHCJ-UHFFFAOYSA-N	-1	3	154.125	0.592	50	5	in-vitro	ACBAHM
Cc1cc[n-]c(=O)c1[N+](=O)[O-]	8698081	343019385	/nfs/dbraw/zinc/01/93/85/343019385.db2.gz	HZCWTTHQRMHIIE-UHFFFAOYSA-N	-1	3	154.125	0.592	50	5	in-vitro	ACBAHM
Cc1ccc([N+](=O)[O-])c(=O)[n-]1	8672873	343019580	/nfs/dbraw/zinc/01/95/80/343019580.db2.gz	YVYDGIGILRUPED-UHFFFAOYSA-N	-1	3	154.125	0.592	50	5	in-vitro	ACBAHM
Cc1[n-]c(=O)ccc1[N+](=O)[O-]	8698096	343019607	/nfs/dbraw/zinc/01/96/07/343019607.db2.gz	AJDDHNXZBGZBJN-UHFFFAOYSA-N	-1	3	154.125	0.592	50	5	in-vitro	ACBAHM
Cc1cc([O-])c([N+](=O)[O-])c(C)n1	32214405	343101013	/nfs/dbraw/zinc/10/10/13/343101013.db2.gz	PKAUZTQOCSCVLK-UHFFFAOYSA-N	-1	3	168.152	0.900	50	5	in-vitro	ACBAHM
Cc1cc(=O)c([N+](=O)[O-])c(C)[n-]1	32214405	343101014	/nfs/dbraw/zinc/10/10/14/343101014.db2.gz	PKAUZTQOCSCVLK-UHFFFAOYSA-N	-1	3	168.152	0.900	50	5	in-vitro	ACBAHM
Cc1ccc([N+](=O)[O-])c(=NN)[n-]1	34100875	343110525	/nfs/dbraw/zinc/11/05/25/343110525.db2.gz	OSIVZMJNWFJJPP-UHFFFAOYSA-N	-1	3	168.156	0.584	50	5		ACBAHM
Cc1[n-]c(=O)c(N)cc1[N+](=O)[O-]	168665445	344334408	/nfs/dbraw/zinc/33/44/08/344334408.db2.gz	VSMMSWHSMCYZSD-UHFFFAOYSA-N	-1	3	169.140	0.174	50	5		ACBAHM
O=[N+]([O-])c1cccc(-c2nnn[n-]2)c1	90069	351269114	/nfs/dbraw/zinc/26/91/14/351269114.db2.gz	ZJFFBXHGOXPKCP-UHFFFAOYSA-N	-1	3	191.150	0.775	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1cccc(-c2nn[n-]n2)c1	90069	351269117	/nfs/dbraw/zinc/26/91/17/351269117.db2.gz	ZJFFBXHGOXPKCP-UHFFFAOYSA-N	-1	3	191.150	0.775	50	5	in-vitro	ACBAHM
O=Cc1ccc([N+](=O)[O-])[n-]1	1681946	351294222	/nfs/dbraw/zinc/29/42/22/351294222.db2.gz	LVXNJVISYFBVQR-UHFFFAOYSA-N	-1	3	140.098	0.735	50	5		ACBAHM
O=c1[n-]nnc2cc([N+](=O)[O-])ccc12	4552259	351330222	/nfs/dbraw/zinc/33/02/22/351330222.db2.gz	DWFUGNHCQVMHTN-UHFFFAOYSA-N	-1	3	192.134	0.639	50	5		ACBAHM
O=[N+]([O-])c1ccc2nn[n-]c2c1	5425432	351343594	/nfs/dbraw/zinc/34/35/94/351343594.db2.gz	AOCDQWRMYHJTMY-UHFFFAOYSA-N	-1	3	164.124	0.866	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1ccc2[n-]nnc2c1	5425432	351343597	/nfs/dbraw/zinc/34/35/97/351343597.db2.gz	AOCDQWRMYHJTMY-UHFFFAOYSA-N	-1	3	164.124	0.866	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1ccc2n[n-]nc2c1	5425432	351343600	/nfs/dbraw/zinc/34/36/00/351343600.db2.gz	AOCDQWRMYHJTMY-UHFFFAOYSA-N	-1	3	164.124	0.866	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1cccc2[n-]nnc12	5425412	351343634	/nfs/dbraw/zinc/34/36/34/351343634.db2.gz	UTMDJGPRCLQPBT-UHFFFAOYSA-N	-1	3	164.124	0.866	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1cccc2nn[n-]c12	5425412	351343635	/nfs/dbraw/zinc/34/36/35/351343635.db2.gz	UTMDJGPRCLQPBT-UHFFFAOYSA-N	-1	3	164.124	0.866	50	5	in-vitro	ACBAHM
O=c1ccc([N+](=O)[O-])c[n-]1	8580643	351356472	/nfs/dbraw/zinc/35/64/72/351356472.db2.gz	XKWSQIMYNVLGBO-UHFFFAOYSA-N	-1	3	140.098	0.283	50	5	in-vitro	ACBAHM
O=c1[n-]cccc1[N+](=O)[O-]	8698093	351357489	/nfs/dbraw/zinc/35/74/89/351357489.db2.gz	BOAFCICMVMFLIT-UHFFFAOYSA-N	-1	3	140.098	0.283	50	5	in-vitro	ACBAHM
O=[N+]([O-])c1ccc(CO)c([O-])c1	16697997	351380504	/nfs/dbraw/zinc/38/05/04/351380504.db2.gz	XFOREGNWACQXLW-UHFFFAOYSA-N	-1	3	169.136	0.793	50	5	in-vitro	ACBAHM
O=c1[n-]nnc2ccc([N+](=O)[O-])cc12	18083333	351384192	/nfs/dbraw/zinc/38/41/92/351384192.db2.gz	HFYBDBPOKYEMJB-UHFFFAOYSA-N	-1	3	192.134	0.639	50	5	in-vitro	ACBAHM
O=Cc1nc[n-]c1[N+](=O)[O-]	32147215	351426384	/nfs/dbraw/zinc/42/63/84/351426384.db2.gz	HVGCOWLYQUZAIM-UHFFFAOYSA-N	-1	3	141.086	0.130	50	5	in-vitro	ACBAHM
O=Cc1[n-]cnc1[N+](=O)[O-]	32147215	351426388	/nfs/dbraw/zinc/42/63/88/351426388.db2.gz	HVGCOWLYQUZAIM-UHFFFAOYSA-N	-1	3	141.086	0.130	50	5	in-vitro	ACBAHM
CCOc1nc[n-]c1[N+](=O)[O-]	5799585	371619203	/nfs/dbraw/zinc/61/92/03/371619203.db2.gz	HKUDQLIILHHOAM-UHFFFAOYSA-N	-1	3	157.129	0.717	50	5		ACBAHM
CCOc1[n-]cnc1[N+](=O)[O-]	5799585	371619213	/nfs/dbraw/zinc/61/92/13/371619213.db2.gz	HKUDQLIILHHOAM-UHFFFAOYSA-N	-1	3	157.129	0.717	50	5		ACBAHM
Cc1cc(=O)[n-]c(C)c1[N+](=O)[O-]	104766401	409454664	/nfs/dbraw/zinc/45/46/64/409454664.db2.gz	TYBJZGHCXBZQJD-UHFFFAOYSA-N	-1	3	168.152	0.900	50	5		ACBAHM