smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCn1c2ccccc2nc1-c1cc([N+](=O)[O-])ccc1[O-]	ZINC000035188603	563839717	/nfs/dbraw/zinc/83/97/17/563839717.db2.gz	BYTMMNQWTBPGOK-UHFFFAOYSA-N	-1	0	311.341	4.117	40	5		DIBBRM
C[C@H](OC(=S)[N-]c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000005739085	181279119	/nfs/dbraw/zinc/27/91/19/181279119.db2.gz	UDGRWCAZNFIMRD-NSHDSACASA-N	-1	0	302.355	4.069	40	5		DIBBRM
O=[N+]([O-])c1ccc(NCc2cc(Cl)c([O-])c(Cl)c2)cc1	ZINC000408611504	257229141	/nfs/dbraw/zinc/22/91/41/257229141.db2.gz	SOFFJYXLYBMNMY-UHFFFAOYSA-N	-1	0	313.140	4.219	40	5		DIBBRM
CSc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000008169654	563947000	/nfs/dbraw/zinc/94/70/00/563947000.db2.gz	JTJRBBFSLBWHLI-UHFFFAOYSA-N	-1	0	322.773	4.222	40	5		DIBBRM
CC(C)c1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	ZINC000222633285	201617187	/nfs/dbraw/zinc/61/71/87/201617187.db2.gz	RMSFNLXNJHQMCK-UHFFFAOYSA-N	-1	0	300.314	4.160	40	5		DIBBRM
O=C([O-])c1cc(-c2ccccc2O)nc2c3ccccc3ccc12	ZINC000003136169	563625603	/nfs/dbraw/zinc/62/56/03/563625603.db2.gz	BLLMMIUVSCYCLL-UHFFFAOYSA-N	-1	0	315.328	4.459	40	5		DIBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1cccc2ccccc21	ZINC000005011770	563595781	/nfs/dbraw/zinc/59/57/81/563595781.db2.gz	SIKRUWBIRMQZCG-UHFFFAOYSA-N	-1	0	308.293	4.190	40	5		DIBBRM
CCCCc1ccc(Nc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000222632886	563788307	/nfs/dbraw/zinc/78/83/07/563788307.db2.gz	QMUQPWVFZLGDAC-UHFFFAOYSA-N	-1	0	314.341	4.379	40	5		DIBBRM
O=c1c2cccc3c([O-])c4cccc5c(=O)c6cccc1c6-c(c32)c45	ZINC000001585103	563286167	/nfs/dbraw/zinc/28/61/67/563286167.db2.gz	GZAGZWSGPSNIBK-UHFFFAOYSA-N	-1	0	322.319	4.144	40	5		DIBBRM
O=[N+]([O-])c1ccc2nc([N-]c3nc4ccccc4o3)sc2c1	ZINC000057352537	184034934	/nfs/dbraw/zinc/03/49/34/184034934.db2.gz	DLWXDCKSKZNQDJ-UHFFFAOYSA-N	-1	0	312.310	4.089	40	5		DIBBRM
O=C([O-])c1cc2ccccc2c2cc(Br)ccc12	ZINC000001761875	563295065	/nfs/dbraw/zinc/29/50/65/563295065.db2.gz	UEWHMHUEUVHQQH-UHFFFAOYSA-N	-1	0	301.139	4.454	40	5		DIBBRM
CC1(C)[C@H]2CC[C@]1(C(=O)[O-])c1nc3cc4ccccc4cc3nc12	ZINC000072221210	563568499	/nfs/dbraw/zinc/56/84/99/563568499.db2.gz	OVBAZMNMTLVARN-RNODOKPDSA-N	-1	0	318.376	4.023	40	5		DIBBRM
C[C@@H](OC(=S)[N-]c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000005739282	181279027	/nfs/dbraw/zinc/27/90/27/181279027.db2.gz	UDGRWCAZNFIMRD-LLVKDONJSA-N	-1	0	302.355	4.069	40	5		DIBBRM
CC1(C)[C@@H]2CC[C@@]1(C(=O)[O-])c1nc3cc4ccccc4cc3nc12	ZINC000072221211	563568334	/nfs/dbraw/zinc/56/83/34/563568334.db2.gz	OVBAZMNMTLVARN-XCLFUZPHSA-N	-1	0	318.376	4.023	40	5		DIBBRM
O=S(=O)([O-])c1cc2c3ccccc3ccc2c2ccccc21	ZINC000005742889	181279490	/nfs/dbraw/zinc/27/94/90/181279490.db2.gz	YFONODQBDYLSRM-UHFFFAOYSA-N	-1	0	308.358	4.393	40	5		DIBBRM
O=C([O-])c1cccc2c1cc(Br)c1ccccc12	ZINC000001593459	563287086	/nfs/dbraw/zinc/28/70/86/563287086.db2.gz	PUNHHCKIWKCDIH-UHFFFAOYSA-N	-1	0	301.139	4.454	40	5		DIBBRM
CC(C)c1ccc(CNc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000070503634	563929228	/nfs/dbraw/zinc/92/92/28/563929228.db2.gz	IMBYRCXFHSXMPP-UHFFFAOYSA-N	-1	0	314.341	4.029	40	5		DIBBRM
COc1ccc2c(C(=O)[O-])cc3c4ccccc4ncc3c2c1	ZINC000001564874	568412266	/nfs/dbraw/zinc/41/22/66/568412266.db2.gz	OHISRDVZXOMIRZ-UHFFFAOYSA-N	-1	0	303.317	4.248	40	5		DIBBRM
Cc1ccc(Sc2ccc(/C=C\C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000033381299	563557757	/nfs/dbraw/zinc/55/77/57/563557757.db2.gz	ZEEXVYNJSAWEML-UITAMQMPSA-N	-1	0	315.350	4.152	40	5		DIBBRM
CCCCc1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	ZINC000222633674	201617784	/nfs/dbraw/zinc/61/77/84/201617784.db2.gz	XJZYNKHWZQGMAG-UHFFFAOYSA-N	-1	0	314.341	4.379	40	5		DIBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1	ZINC000016401881	182043921	/nfs/dbraw/zinc/04/39/21/182043921.db2.gz	OXWYYTNMGDNXPS-UHFFFAOYSA-N	-1	0	323.757	4.239	40	5		DIBBRM
Cc1noc(/C=C/c2cc(Cl)c([O-])c(Cl)c2)c1[N+](=O)[O-]	ZINC000408544062	257230452	/nfs/dbraw/zinc/23/04/52/257230452.db2.gz	RPADFJKLMQLWLY-NSCUHMNNSA-N	-1	0	315.112	4.074	40	5		DIBBRM
Cn1cccc1-c1cc(C(=O)[O-])c2c(ccc3ccccc32)n1	ZINC000032254165	563768997	/nfs/dbraw/zinc/76/89/97/563768997.db2.gz	JROSQLAEKBZULR-UHFFFAOYSA-N	-1	0	302.333	4.092	40	5		DIBBRM