smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=S	5132033	136407473	/nfs/dbraw/zinc/40/74/73/136407473.db2.gz	ABXYOVCSAGTJAC-JGWLITMVSA-N	0	0	196.224	-2.578	40	10		AACBRN
O=c1c2n(c(=O)c3n1CCC=3)CCC=2	1563003	342947535	/nfs/dbraw/zinc/94/75/35/342947535.db2.gz	QOGRPSKKXJMOHA-UHFFFAOYSA-N	0	0	190.202	-1.622	40	10		AACBRN
CO[C@@H]1C([N+]#N)=C([O-])NC(=O)N1C	5329903	168204402	/nfs/dbraw/zinc/20/44/02/168204402.db2.gz	RBQXXZXTDYJFLT-RXMQYKEDSA-N	0	0	184.155	-1.189	40	10		AACBRN
CO[C@H]1C([N+]#N)=C([O-])NC(=O)N1C	17024413	168215713	/nfs/dbraw/zinc/21/57/13/168215713.db2.gz	RBQXXZXTDYJFLT-YFKPBYRVSA-N	0	0	184.155	-1.189	40	10		AACBRN
CO[C@H]1NC(=O)NC([O-])=C1[N+]#N	5105338	168220914	/nfs/dbraw/zinc/22/09/14/168220914.db2.gz	NGOJXMOCGCHIQF-SCSAIBSYSA-N	0	0	170.128	-1.531	40	10		AACBRN
C[n+]1ccn(S(=O)(=O)[O-])c1	16922362	169043387	/nfs/dbraw/zinc/04/33/87/169043387.db2.gz	BWTRZAFCILHCIO-UHFFFAOYSA-O	0	0	163.178	-1.037	40	10		AACBRN
O=C(CN1CC1)C(=O)CN1CC1	39082592	169320796	/nfs/dbraw/zinc/32/07/96/169320796.db2.gz	MBDPCQCAKDHMRJ-UHFFFAOYSA-N	0	0	168.196	-1.244	40	10	in-vitro	AACBRN
Cn1c([O-])c([N+]#N)c(=O)n(C)c1=O	4916429	171014393	/nfs/dbraw/zinc/01/43/93/171014393.db2.gz	XMYWRBXSIQINSE-UHFFFAOYSA-N	0	0	182.139	-1.292	40	10		AACBRN
CO[C@@H]1NC(=O)NC([O-])=C1[N+]#N	16973942	171031494	/nfs/dbraw/zinc/03/14/94/171031494.db2.gz	NGOJXMOCGCHIQF-BYPYZUCNSA-N	0	0	170.128	-1.531	40	10		AACBRN
CN1C(=O)C(=CN)C(=O)N(C)C1=O	17971564	171033140	/nfs/dbraw/zinc/03/31/40/171033140.db2.gz	SPQQDRNKBIRYSE-UHFFFAOYSA-N	0	0	183.167	-1.121	40	10		AACBRN
CN1N=C/C(=C/NC(N)=O)C1=O	17020428	343045680	/nfs/dbraw/zinc/04/56/80/343045680.db2.gz	RSLVNMNVGKPOCU-RQOWECAXSA-N	0	0	168.156	-1.004	40	10		AACBRN
CN1N=C/C(=C\NC(N)=O)C1=O	104085306	343728514	/nfs/dbraw/zinc/72/85/14/343728514.db2.gz	RSLVNMNVGKPOCU-DUXPYHPUSA-N	0	0	168.156	-1.004	40	10		AACBRN
N#[N+]c1c[nH]c(=O)[n-]c1=O	4215596	351325661	/nfs/dbraw/zinc/32/56/61/351325661.db2.gz	VEOLNAAQJHGJPM-UHFFFAOYSA-N	0	0	138.086	-1.022	40	10	in-vitro	AACBRN