smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1c(Br)cc([O-])cc1[N+](=O)[O-]	ZINC000575691707	373862672	/nfs/dbraw/zinc/86/26/72/373862672.db2.gz	QDVJBMNEPGLTLW-UHFFFAOYSA-N	-2	1	262.015	1.761	10	5		CDBEML
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccncc2)ccc1[O-]	ZINC000037326221	173127345	/nfs/dbraw/zinc/12/73/45/173127345.db2.gz	VGABMEXYWXXNOW-UHFFFAOYSA-N	-2	1	295.276	1.496	10	5		CDBEML
O=c1cc(/C=C\c2cc([O-])ccc2[N+](=O)[O-])nc2nc[n-]n21	ZINC000436935289	362141064	/nfs/dbraw/zinc/14/10/64/362141064.db2.gz	WAEAAAFQRVXGDC-UPHRSURJSA-N	-2	1	299.246	1.202	10	5		CDBEML
Cc1ccc([N+](=O)[O-])cc1-c1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000050441301	526067318	/nfs/dbraw/zinc/06/73/18/526067318.db2.gz	QXBMGZLHGJWXBL-UHFFFAOYSA-N	-2	1	275.220	1.352	10	5		CDBEML
O=c1cc(/C=C\c2ccc([O-])c([N+](=O)[O-])c2)nc2nc[n-]n21	ZINC000436931903	362134945	/nfs/dbraw/zinc/13/49/45/362134945.db2.gz	LKKHLOABODYORP-IWQZZHSRSA-N	-2	1	299.246	1.202	10	5		CDBEML
CC1(C(=O)[O-])CCN(Cc2cc([O-])ccc2[N+](=O)[O-])CC1	ZINC000593289125	342784236	/nfs/dbraw/zinc/78/42/36/342784236.db2.gz	RBWUGCAOBBWZEO-UHFFFAOYSA-N	-2	1	294.307	1.987	10	5		CDBEML
O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1cnncc1[O-]	ZINC001295972642	954777338	/nfs/dbraw/zinc/77/73/38/954777338.db2.gz	POAAUHLSZIJCSI-UHFFFAOYSA-N	-2	1	276.208	1.048	10	5		CDBEML
O=c1cc(/C=C/c2ccc([N+](=O)[O-])c([O-])c2)nc2nc[n-]n21	ZINC000436929667	362135546	/nfs/dbraw/zinc/13/55/46/362135546.db2.gz	CWPDYUAGUZRXFS-HNQUOIGGSA-N	-2	1	299.246	1.202	10	5		CDBEML
O=C([O-])CCCS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1	ZINC000020373327	171169571	/nfs/dbraw/zinc/16/95/71/171169571.db2.gz	AYWQYRNUMXDJQO-UHFFFAOYSA-N	-2	1	288.281	1.201	10	5		CDBEML
Cc1cc([N-]S(=O)(=O)CCC(=O)[O-])ccc1[N+](=O)[O-]	ZINC000043570149	175067786	/nfs/dbraw/zinc/06/77/86/175067786.db2.gz	LIIFAZNKZDNZRW-UHFFFAOYSA-N	-2	1	288.281	1.120	10	5		CDBEML
O=C([O-])c1ccc2nc3cc([O-])ccc3c(=O)n2c1	ZINC000027981981	358634408	/nfs/dbraw/zinc/63/44/08/358634408.db2.gz	UXWVQJJCKMIRCB-UHFFFAOYSA-N	-2	1	256.217	1.252	10	5		CDBEML
Cc1nc(C(=O)[N-]c2cc([N+](=O)[O-])ccc2C(=O)[O-])no1	ZINC000071382466	176146327	/nfs/dbraw/zinc/14/63/27/176146327.db2.gz	HKOGMSJZJGTALQ-UHFFFAOYSA-N	-2	1	292.207	1.237	10	5		CDBEML
O=C([O-])c1cc([O-])cc([N+](=O)[O-])c1Br	ZINC000575692009	373867521	/nfs/dbraw/zinc/86/75/21/373867521.db2.gz	RVMUHFIEBDJFSX-UHFFFAOYSA-N	-2	1	262.015	1.761	10	5		CDBEML
O=C([O-])c1n[n-]c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21	ZINC000014983677	367566036	/nfs/dbraw/zinc/56/60/36/367566036.db2.gz	ZHMPTXDRGSTBCP-UHFFFAOYSA-N	-2	1	252.142	1.078	10	5		CDBEML
Cc1ccc([O-])c(NC(=O)c2cc([O-])ccc2[N+](=O)[O-])n1	ZINC000355493298	157081500	/nfs/dbraw/zinc/08/15/00/157081500.db2.gz	TWGIIOYWZXHPAS-UHFFFAOYSA-N	-2	1	289.247	1.962	10	5		CDBEML
Cc1nc(-c2ccc([N+](=O)[O-])cc2F)[n-]c(=O)c1C(=O)[O-]	ZINC000043570656	175068666	/nfs/dbraw/zinc/06/86/66/175068666.db2.gz	JDJCDTMSMYWROZ-UHFFFAOYSA-N	-2	1	293.210	1.491	10	5		CDBEML
O=c1cc(/C=C/c2cc([O-])ccc2[N+](=O)[O-])nc2nc[n-]n21	ZINC000436935286	362140362	/nfs/dbraw/zinc/14/03/62/362140362.db2.gz	WAEAAAFQRVXGDC-OWOJBTEDSA-N	-2	1	299.246	1.202	10	5		CDBEML
Cc1nc(-c2ccccc2[N+](=O)[O-])[n-]c(=O)c1CC(=O)[O-]	ZINC000044732083	175240740	/nfs/dbraw/zinc/24/07/40/175240740.db2.gz	HAXXTOBHHMJDOW-UHFFFAOYSA-N	-2	1	289.247	1.281	10	5		CDBEML
Cc1cc([N+](=O)[O-])ccc1-c1nc(C)c(C(=O)[O-])c(=O)[n-]1	ZINC000044747778	175243671	/nfs/dbraw/zinc/24/36/71/175243671.db2.gz	KQYSMVWEUNYGJF-UHFFFAOYSA-N	-2	1	289.247	1.660	10	5		CDBEML
O=C([N-]c1cc([N+](=O)[O-])ccc1[O-])c1nnc(C2CC2)o1	ZINC001447268462	966738376	/nfs/dbraw/zinc/73/83/76/966738376.db2.gz	QGZIUCZHPPSTDZ-UHFFFAOYSA-N	-2	1	290.235	1.813	10	5		CDBEML
O=c1cc(/C=C/c2ccc([O-])c([N+](=O)[O-])c2)nc2nc[n-]n21	ZINC000436931902	362133562	/nfs/dbraw/zinc/13/35/62/362133562.db2.gz	LKKHLOABODYORP-HNQUOIGGSA-N	-2	1	299.246	1.202	10	5		CDBEML
COc1ccc([N+](=O)[O-])cc1-c1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000616581844	358761862	/nfs/dbraw/zinc/76/18/62/358761862.db2.gz	GUINOOCBVACFLW-UHFFFAOYSA-N	-2	1	291.219	1.464	10	5		CDBEML
O=C([O-])c1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)C1CC1	ZINC000080935664	374486622	/nfs/dbraw/zinc/48/66/22/374486622.db2.gz	SLZCQZIKPAQAGB-UHFFFAOYSA-N	-2	1	286.265	1.197	10	5		CDBEML
O=C([O-])c1ccncc1NC(=O)c1ccc([N+](=O)[O-])[n-]1	ZINC000079698401	177538642	/nfs/dbraw/zinc/53/86/42/177538642.db2.gz	BDKNCMYJMKJYPT-UHFFFAOYSA-N	-2	1	276.208	1.268	10	5		CDBEML
CCCS(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C(=O)[O-]	ZINC000062823941	357457752	/nfs/dbraw/zinc/45/77/52/357457752.db2.gz	NUWDVVAFIDQFQP-UHFFFAOYSA-N	-2	1	288.281	1.445	10	5		CDBEML
O=c1cc(/C=C\c2ccc([N+](=O)[O-])c([O-])c2)nc2nc[n-]n21	ZINC000436929668	304817047	/nfs/dbraw/zinc/81/70/47/304817047.db2.gz	CWPDYUAGUZRXFS-IWQZZHSRSA-N	-2	1	299.246	1.202	10	5		CDBEML