smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1nnc([N+](=O)[O-])[n-]1	1574152	168137396	/nfs/dbraw/zinc/13/73/96/168137396.db2.gz	YYOJQHLOAOGWKJ-UHFFFAOYSA-N	-1	1	172.100	-0.501	50	5		ABBAMM
COC(=O)c1nc([N+](=O)[O-])n[n-]1	1574152	168137399	/nfs/dbraw/zinc/13/73/99/168137399.db2.gz	YYOJQHLOAOGWKJ-UHFFFAOYSA-N	-1	1	172.100	-0.501	50	5		ABBAMM
COc1nc(=NN)c([N+](=O)[O-])c[n-]1	5275115	168286599	/nfs/dbraw/zinc/28/65/99/168286599.db2.gz	GCJZIZNABKPEAE-UHFFFAOYSA-N	-1	1	185.143	-0.321	50	5		ABBAMM
COc1nc[n-]c(=O)c1[N+](=O)[O-]	25492779	168286705	/nfs/dbraw/zinc/28/67/05/168286705.db2.gz	QETRKUULLHQXBK-UHFFFAOYSA-N	-1	1	171.112	-0.313	50	5		ABBAMM
CS(=O)(=O)c1nnc([N+](=O)[O-])[n-]1	4537580	168295026	/nfs/dbraw/zinc/29/50/26/168295026.db2.gz	SILFJXOFOIYJAT-UHFFFAOYSA-N	-1	1	192.156	-0.884	50	5		ABBAMM
CS(=O)(=O)c1nc([N+](=O)[O-])n[n-]1	4537580	168295029	/nfs/dbraw/zinc/29/50/29/168295029.db2.gz	SILFJXOFOIYJAT-UHFFFAOYSA-N	-1	1	192.156	-0.884	50	5		ABBAMM
NN=c1ncc([N+](=O)[O-])c(N)[n-]1	37737500	169238417	/nfs/dbraw/zinc/23/84/17/169238417.db2.gz	XDGPTSQRMQYKPB-UHFFFAOYSA-N	-1	1	170.132	-0.747	50	5		ABBAMM
Nc1c([N+](=O)[O-])cn[n-]c1=O	26506582	169282737	/nfs/dbraw/zinc/28/27/37/169282737.db2.gz	ZLLZXWINJFUJIP-UHFFFAOYSA-N	-1	1	156.101	-0.327	50	5		ABBAMM
Nc1nc[n-]c(=O)c1[N+](=O)[O-]	8764094	169307769	/nfs/dbraw/zinc/30/77/69/169307769.db2.gz	IQOLJQIRPDJLKC-UHFFFAOYSA-N	-1	1	156.101	-0.740	50	5	in-vitro	ABBAMM
Nc1nc2[n-]c([N+](=O)[O-])nc2c(=O)[nH]1	2392230	169307924	/nfs/dbraw/zinc/30/79/24/169307924.db2.gz	IYHJRKNFFYAOGE-UHFFFAOYSA-N	-1	1	196.126	-0.863	50	5	in-vitro	ABBAMM
O=C([O-])c1cncc([N+](=O)[O-])c1O	71254820	169355922	/nfs/dbraw/zinc/35/59/22/169355922.db2.gz	BFJYTSVHYIMQLP-UHFFFAOYSA-N	-1	1	184.107	-0.019	50	5		ABBAMM
O=c1[nH]ncc([N+](=O)[O-])c1[O-]	9646749	171022742	/nfs/dbraw/zinc/02/27/42/171022742.db2.gz	ZRZQHOGQSIIRGL-UHFFFAOYSA-N	-1	1	157.085	-0.616	50	5	in-vitro	ABBAMM
NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	12505694	171026427	/nfs/dbraw/zinc/02/64/27/171026427.db2.gz	GJHSBBQYGJSYLQ-UHFFFAOYSA-N	-1	1	183.123	-0.618	50	5		ABBAMM
C[N+](C)([O-])C[P@@](=O)([O-])O	2124516	171162087	/nfs/dbraw/zinc/16/20/87/171162087.db2.gz	KVIRBRMUPUQCCD-UHFFFAOYSA-N	-1	1	155.090	-0.304	50	5	biogenic	ABBAMM
C[N+](C)([O-])C[P@](=O)([O-])O	2124516	171162088	/nfs/dbraw/zinc/16/20/88/171162088.db2.gz	KVIRBRMUPUQCCD-UHFFFAOYSA-N	-1	1	155.090	-0.304	50	5	biogenic	ABBAMM
NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	145188653	344031802	/nfs/dbraw/zinc/03/18/02/344031802.db2.gz	ZVVBQVUJLHSPHV-UHFFFAOYSA-N	-1	1	183.123	-0.618	50	5		ABBAMM
Cc1cc(=O)n2[n-]c([N+](=O)[O-])nc2n1	100880320	371661287	/nfs/dbraw/zinc/66/12/87/371661287.db2.gz	DYZDHVCZUXJGAG-UHFFFAOYSA-N	-1	1	195.138	-0.366	50	5		ABBAMM
O=[N+]([O-])c1cnn(-c2nnn[n-]2)c1	4558147	1424688632	/nfs/dbraw/zinc/68/86/32/1424688632.db2.gz	GXYHAXRKDBDRRF-UHFFFAOYSA-N	-1	1	181.115	-0.706	50	5		ABBAMM
Cc1nn2cnnc2c([O-])c1[N+](=O)[O-]	136312682	1169193963	/nfs/dbraw/zinc/19/39/63/1169193963.db2.gz	VKOFTVDOILJWOW-UHFFFAOYSA-N	-1	1	195.138	-0.366	50	5		ABBAMM