smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1c(O)cc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000396163174	344634952	/nfs/dbraw/zinc/63/49/52/344634952.db2.gz	RENFUBQEPBSPMR-UHFFFAOYSA-N	-1	2	208.129	0.870	10	30		BCEELM
Cc1[nH+]c(/C=[N+](\[O-])C(C)(C)/C=N/O)n(O)c1C	ZINC000225412193	370578847	/nfs/dbraw/zinc/57/88/47/370578847.db2.gz	LOEIMHFOESTDAW-IZZDOVSWSA-O	-1	2	241.271	0.796	10	30		BCEELM
O=C([O-])[C@H](CS)NC(=O)C(F)(F)F	ZINC000034143089	134161328	/nfs/dbraw/zinc/16/13/28/134161328.db2.gz	LTJLUCQHTRQZFA-REOHCLBHSA-N	-1	2	217.168	0.048	10	30		BCEELM
N#Cc1c(O)ccc([N+](=O)[O-])c1C(=O)[O-]	ZINC000396165492	344636006	/nfs/dbraw/zinc/63/60/06/344636006.db2.gz	VXBWNTVQZUPWSS-UHFFFAOYSA-N	-1	2	208.129	0.870	10	30		BCEELM
O=C([O-])C(=O)C=C(O)c1cccc(O)c1	ZINC000103473317	527549655	/nfs/dbraw/zinc/54/96/55/527549655.db2.gz	BKMYVWDEXQTAGB-VMPITWQZSA-N	-1	2	208.169	0.945	10	30		BCEELM
N#Cc1c(C=O)ccc(O)c1CC(=O)[O-]	ZINC000396137043	344613611	/nfs/dbraw/zinc/61/36/11/344613611.db2.gz	MPOZBUNGNYRPRP-UHFFFAOYSA-N	-1	2	205.169	0.703	10	30		BCEELM
N#Cc1cc(O)c(CC(=O)[O-])cc1C=O	ZINC000396144864	344618376	/nfs/dbraw/zinc/61/83/76/344618376.db2.gz	FKWJKIJFHAUKCV-UHFFFAOYSA-N	-1	2	205.169	0.703	10	30		BCEELM
N#Cc1cc(O)c(CC(=O)[O-])c([N+](=O)[O-])c1	ZINC000396140509	344615530	/nfs/dbraw/zinc/61/55/30/344615530.db2.gz	ZABNKCSOJALUAV-UHFFFAOYSA-N	-1	2	222.156	0.799	10	30		BCEELM
N#Cc1c(C(=O)[O-])ccc(O)c1[N+](=O)[O-]	ZINC000396163166	344634667	/nfs/dbraw/zinc/63/46/67/344634667.db2.gz	RDJFAGBQPVRZIO-UHFFFAOYSA-N	-1	2	208.129	0.870	10	30		BCEELM
N#Cc1cc(C(=O)[O-])c(C(F)(F)F)[nH]c1=O	ZINC000075897726	350021152	/nfs/dbraw/zinc/02/11/52/350021152.db2.gz	XTTXOESMIJRABQ-UHFFFAOYSA-N	-1	2	232.117	0.964	10	30		BCEELM
CC(=O)C(N=Nc1nc(C(=O)[O-])n[nH]1)C(C)=O	ZINC000108422547	188324903	/nfs/dbraw/zinc/32/49/03/188324903.db2.gz	XENLTEPIASIPBY-RHMTYFIUSA-N	-1	2	239.191	0.965	10	30		BCEELM
O=C1c2cc(O)cc(O)c2C(=O)C(O)=C1[O-]	ZINC000006499634	136270944	/nfs/dbraw/zinc/27/09/44/136270944.db2.gz	RWRKDUHFUYRCIT-UHFFFAOYSA-N	-1	2	222.152	0.804	10	30		BCEELM
C/C(=N\O)[C@@H](C)/[N+]([O-])=C/c1[nH+]c(C)c(C)n1O	ZINC000225409820	370551456	/nfs/dbraw/zinc/55/14/56/370551456.db2.gz	VMFXNVWJBRPMBO-LQGZHCLWSA-O	-1	2	241.271	0.796	10	30		BCEELM
C/C(=N\O)[C@H](C)/[N+]([O-])=C/c1[nH+]c(C)c(C)n1O	ZINC000225409770	370550946	/nfs/dbraw/zinc/55/09/46/370550946.db2.gz	VMFXNVWJBRPMBO-OTIXFSKASA-O	-1	2	241.271	0.796	10	30		BCEELM
O=C([O-])[C@@H](CS)NC(=O)C(F)(F)F	ZINC000034143090	134161331	/nfs/dbraw/zinc/16/13/31/134161331.db2.gz	LTJLUCQHTRQZFA-UWTATZPHSA-N	-1	2	217.168	0.048	10	30		BCEELM
C=C[C@H]1C[C@@]1(NC(=O)C(F)(F)F)C(=O)[O-]	ZINC000584658811	411171632	/nfs/dbraw/zinc/17/16/32/411171632.db2.gz	KXYJCDZAKBQGQI-FFWSUHOLSA-N	-1	2	223.150	0.694	10	30		BCEELM
N#Cc1c(O)cc([N+](=O)[O-])cc1CC(=O)[O-]	ZINC000396134447	344612828	/nfs/dbraw/zinc/61/28/28/344612828.db2.gz	DIUYXHBEWVEJBJ-UHFFFAOYSA-N	-1	2	222.156	0.799	10	30		BCEELM
COc1nc2n[nH]c(C#N)c2c(Cl)n1	ZINC000238377122	360981367	/nfs/dbraw/zinc/98/13/67/360981367.db2.gz	ZJLQEEQQCVVTDX-UHFFFAOYSA-N	-1	2	209.596	0.887	10	30		BCEELM
Cc1cc(O)c(C(=O)/C=C/C(=O)[O-])c(=O)o1	ZINC000082291391	178193585	/nfs/dbraw/zinc/19/35/85/178193585.db2.gz	SBUYLXBRHWHODF-NSCUHMNNSA-N	-1	2	224.168	0.477	10	30		BCEELM
N#Cc1ccccc1NS(=O)(=O)CC(=O)[O-]	ZINC000020244973	181148953	/nfs/dbraw/zinc/14/89/53/181148953.db2.gz	GGYZIDNCJMTWQH-UHFFFAOYSA-N	-1	2	240.240	0.385	10	30		BCEELM
O=C([O-])c1cc(CS)cc(C(=O)[O-])[nH+]1	ZINC000038665682	343378526	/nfs/dbraw/zinc/37/85/26/343378526.db2.gz	WSVZILXOOFJPGD-UHFFFAOYSA-N	-1	2	213.214	0.908	10	30	in-vitro	BCEELM
N#Cc1c(O)cc(CC(=O)[O-])cc1[N+](=O)[O-]	ZINC000396135934	344613112	/nfs/dbraw/zinc/61/31/12/344613112.db2.gz	KEQWVCIKIKOSPX-UHFFFAOYSA-N	-1	2	222.156	0.799	10	30		BCEELM
N#Cc1cc([N+](=O)[O-])c(C(=O)[O-])cc1O	ZINC000396157538	344628766	/nfs/dbraw/zinc/62/87/66/344628766.db2.gz	IXGDTAYJXWYIEL-UHFFFAOYSA-N	-1	2	208.129	0.870	10	30		BCEELM
N#Cc1cc(O)cc([N+](=O)[O-])c1CC(=O)[O-]	ZINC000396134470	344612604	/nfs/dbraw/zinc/61/26/04/344612604.db2.gz	DNCVJVWNJMDZKN-UHFFFAOYSA-N	-1	2	222.156	0.799	10	30		BCEELM
Cc1ncc(C#N)c(NOCC(=O)[O-])n1	ZINC000307481935	352620130	/nfs/dbraw/zinc/62/01/30/352620130.db2.gz	LNFRXEMOGCEWKX-UHFFFAOYSA-N	-1	2	208.177	0.085	10	30		BCEELM
O=C([O-])c1ccc(NC(=O)/C=N\O)cc1	ZINC000033940549	181850551	/nfs/dbraw/zinc/85/05/51/181850551.db2.gz	SDTJRMCHWCUSBN-YHYXMXQVSA-N	-1	2	208.173	0.783	10	30		BCEELM