smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)c3ccc([N+](=O)[O-])cc3)c-2c1=O	ZINC000006259445	204172269	/nfs/dbraw/zinc/17/22/69/204172269.db2.gz	VSHNODVPPDVIIX-ZBFHGGJFSA-N	-2	0	394.343	1.304	50	5		GDBARL
CC(=O)[N-]S(=O)(=O)c1ccc([N-]c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000009600548	204318351	/nfs/dbraw/zinc/31/83/51/204318351.db2.gz	TYEICIMOQNXYKL-UHFFFAOYSA-N	-2	0	381.326	1.466	50	5		GDBARL
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)[O-]	ZINC000009235240	204303541	/nfs/dbraw/zinc/30/35/41/204303541.db2.gz	FKCHQVAUMXHVAZ-HWKANZROSA-N	-2	0	377.309	1.004	50	5		GDBARL
O=C(OCc1ccccc1)c1[n-][nH]c2c(O)n(-c3cccc([N+](=O)[O-])c3)c(=O)c1-2	ZINC000101101420	570813098	/nfs/dbraw/zinc/81/30/98/570813098.db2.gz	CEKOSPYTGYZEGO-HUUCEWRRSA-N	-2	0	394.343	1.155	50	5		GDBARL
COc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)c3ccc([N+](=O)[O-])cc3)c-2c1=O	ZINC000103505105	570885654	/nfs/dbraw/zinc/88/56/54/570885654.db2.gz	VSHNODVPPDVIIX-HOCLYGCPSA-N	-2	0	394.343	1.304	50	5		GDBARL
COc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)c3ccc([N+](=O)[O-])cc3)c-2c1=O	ZINC000103505108	570885778	/nfs/dbraw/zinc/88/57/78/570885778.db2.gz	VSHNODVPPDVIIX-GOEBONIOSA-N	-2	0	394.343	1.304	50	5		GDBARL
COC(=O)COc1c(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cccc1OC	ZINC000013124550	210051894	/nfs/dbraw/zinc/05/18/94/210051894.db2.gz	DXFBYSIZBWSRJE-SREVYHEPSA-N	-2	0	377.309	1.115	50	5		GDBARL
COC(=O)c1ccc(O)cc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])c([O-])cc1C	ZINC000240407433	570868191	/nfs/dbraw/zinc/86/81/91/570868191.db2.gz	FMECPBUAUGNEQN-UHFFFAOYSA-N	-2	0	382.350	1.902	50	5		GDBARL
O=C(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1)N1CCCC1	ZINC000009295528	221077142	/nfs/dbraw/zinc/07/71/42/221077142.db2.gz	SGYSXQPAFAVVEN-VMPITWQZSA-N	-2	0	386.364	1.555	50	5		GDBARL
O=C([O-])c1cc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)[O-])c1	ZINC000004108257	570949777	/nfs/dbraw/zinc/94/97/77/570949777.db2.gz	CMAKZKYZIKSINK-UHFFFAOYSA-N	-3	0	382.306	1.982	50	5		GDBARL
COc1cccc(-n2c(O)c3[n-][n-]c(C(=O)c4ccc([N+](=O)[O-])cc4)c-3c2=O)c1	ZINC000017822263	221385264	/nfs/dbraw/zinc/38/52/64/221385264.db2.gz	MUVYEQFSNMXUFP-GOEBONIOSA-N	-2	0	394.343	1.304	50	5		GDBARL
COc1ccccc1-n1c(O)c2[n-][n-]c(C(=O)c3ccc([N+](=O)[O-])cc3)c-2c1=O	ZINC000006259449	570351807	/nfs/dbraw/zinc/35/18/07/570351807.db2.gz	VSHNODVPPDVIIX-GDBMZVCRSA-N	-2	0	394.343	1.304	50	5		GDBARL
NS(=O)(=O)c1ccc(Nc2c(C(=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000016134156	221357539	/nfs/dbraw/zinc/35/75/39/221357539.db2.gz	SNXXEJBBMYDTGV-UHFFFAOYSA-N	-2	0	382.310	1.592	50	5		GDBARL
CCOc1cccc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c1OCC(=O)[O-]	ZINC000009891995	221093620	/nfs/dbraw/zinc/09/36/20/221093620.db2.gz	IOGQWZMVAQEGJX-VOTSOKGWSA-N	-2	0	377.309	1.004	50	5		GDBARL
O=C([O-])c1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1	ZINC000054795556	222014161	/nfs/dbraw/zinc/01/41/61/222014161.db2.gz	WOLFWIUQBRVGOD-UHFFFAOYSA-N	-2	0	384.297	1.931	50	5		GDBARL
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C(=O)NCC(=O)[O-])cc1	ZINC000013359951	570753604	/nfs/dbraw/zinc/75/36/04/570753604.db2.gz	CEBQMPQEBAFEAH-UHFFFAOYSA-N	-2	0	393.377	1.518	50	5		GDBARL
O=C([O-])c1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2NCCO)ccc1F	ZINC000026540677	570341397	/nfs/dbraw/zinc/34/13/97/570341397.db2.gz	ZCKLAZPCAFLCCZ-UHFFFAOYSA-N	-2	0	399.356	1.637	50	5		GDBARL