smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n(C)c1=O	ZINC000101761700	302897308	/nfs/dbraw/zinc/89/73/08/302897308.db2.gz	IMNYGHLYCSSHGT-JTQLQIEISA-N	0	2	345.315	0.137	50	5		ECBALN
O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CC[NH+](CCO)CC1	ZINC000008443373	304228001	/nfs/dbraw/zinc/22/80/01/304228001.db2.gz	NHUNQOYVQPNQDB-UHFFFAOYSA-N	0	2	340.292	0.316	50	5		ECBALN
CC(C)(CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)NS(C)(=O)=O	ZINC000071890874	436029205	/nfs/dbraw/zinc/02/92/05/436029205.db2.gz	YSRBHLGLLYUHQR-UHFFFAOYSA-N	0	2	331.350	0.358	50	5		ECBALN
CS(=O)(=O)N1CCCN(C(=O)c2ccc([N+](=O)[O-])c(O)c2)CC1	ZINC000024780015	436139371	/nfs/dbraw/zinc/13/93/71/436139371.db2.gz	SMYAOKJYNCCRJC-UHFFFAOYSA-N	0	2	343.361	0.408	50	5		ECBALN
O=C([O-])c1cc([N+](=O)[O-])c(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1	ZINC000008427395	304227679	/nfs/dbraw/zinc/22/76/79/304227679.db2.gz	IMTUMPWLHXLLJV-UHFFFAOYSA-N	0	2	340.292	0.316	50	5		ECBALN
C[C@@]1(NC(=O)Nc2cc([N+](=O)[O-])ccc2O)CCS(=O)(=O)C1	ZINC000020502995	202046999	/nfs/dbraw/zinc/04/69/99/202046999.db2.gz	LJQMJEBYJPWNJJ-GFCCVEGCSA-N	0	2	329.334	0.999	50	5		ECBALN
O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O	ZINC000004136633	210129677	/nfs/dbraw/zinc/12/96/77/210129677.db2.gz	SFHVSASNRLSIDT-JTQLQIEISA-N	0	2	330.256	0.610	50	5		ECBALN
O=C(NCc1n[nH]c(=O)[nH]1)c1ccc(Br)cc1[N+](=O)[O-]	ZINC000089768250	217840533	/nfs/dbraw/zinc/84/05/33/217840533.db2.gz	QCYGIXUDAAVFEZ-UHFFFAOYSA-N	0	2	342.109	0.699	50	5		ECBALN
COC(=O)Cn1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1	ZINC000054040626	436544140	/nfs/dbraw/zinc/54/41/40/436544140.db2.gz	NDTJEJBKURYDID-UHFFFAOYSA-N	0	2	340.317	0.765	50	5		ECBALN
Cn1c(O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)n(C)c1=O	ZINC000101761705	436550040	/nfs/dbraw/zinc/55/00/40/436550040.db2.gz	IMNYGHLYCSSHGT-SNVBAGLBSA-N	0	2	345.315	0.137	50	5		ECBALN
O=C([O-])CC[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000004730833	210262227	/nfs/dbraw/zinc/26/22/27/210262227.db2.gz	MEGHHAHAKFAFMJ-UHFFFAOYSA-N	0	2	343.361	0.376	50	5		ECBALN
Cn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c1=O	ZINC000101763703	219162383	/nfs/dbraw/zinc/16/23/83/219162383.db2.gz	LOVJEIKAVGKVNL-SECBINFHSA-N	0	2	331.288	0.126	50	5		ECBALN
Cn1c(=O)[nH]c(=O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c1O	ZINC000101763703	219162386	/nfs/dbraw/zinc/16/23/86/219162386.db2.gz	LOVJEIKAVGKVNL-SECBINFHSA-N	0	2	331.288	0.126	50	5		ECBALN
Cc1cc(S(=O)(=O)Nc2cc(C(N)=O)n[nH]2)ccc1[N+](=O)[O-]	ZINC000089591393	436413219	/nfs/dbraw/zinc/41/32/19/436413219.db2.gz	HHDLPPILUNQPFE-UHFFFAOYSA-N	0	2	325.306	0.526	50	5		ECBALN
O=[N+]([O-])c1ccc(O)c(NC(=S)N[C@@H]2CCS(=O)(=O)C2)c1	ZINC000035448436	213028605	/nfs/dbraw/zinc/02/86/05/213028605.db2.gz	GDJSNLBIJPFHGN-SSDOTTSWSA-N	0	2	331.375	0.774	50	5		ECBALN
COC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(O)c([N+](=O)[O-])c1	ZINC000015016903	436076693	/nfs/dbraw/zinc/07/66/93/436076693.db2.gz	MBKRQLPNDTWUHT-LLVKDONJSA-N	0	2	332.276	0.749	50	5		ECBALN
CC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])o2)NC(=O)N[C@]1(O)C(F)(F)F	ZINC000004192833	277097459	/nfs/dbraw/zinc/09/74/59/277097459.db2.gz	OQVZRZYLFMNKGQ-KHQFGBGNSA-N	0	2	337.210	0.998	50	5		ECBALN
CC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])o2)NC(=O)N[C@@]1(O)C(F)(F)F	ZINC000012377595	211360615	/nfs/dbraw/zinc/36/06/15/211360615.db2.gz	OQVZRZYLFMNKGQ-MRTMQBJTSA-N	0	2	337.210	0.998	50	5		ECBALN
Cn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c1=O	ZINC000101763700	219162373	/nfs/dbraw/zinc/16/23/73/219162373.db2.gz	LOVJEIKAVGKVNL-VIFPVBQESA-N	0	2	331.288	0.126	50	5		ECBALN
Cn1c(=O)[nH]c(=O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c1O	ZINC000101763700	219162375	/nfs/dbraw/zinc/16/23/75/219162375.db2.gz	LOVJEIKAVGKVNL-VIFPVBQESA-N	0	2	331.288	0.126	50	5		ECBALN
NC(=O)COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1	ZINC000005042082	435984633	/nfs/dbraw/zinc/98/46/33/435984633.db2.gz	ONQHBEDYQNLODX-ZZXKWVIFSA-N	0	2	332.272	0.418	50	5		ECBALN
COC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc(O)c([N+](=O)[O-])c1	ZINC000015016904	436075866	/nfs/dbraw/zinc/07/58/66/436075866.db2.gz	MBKRQLPNDTWUHT-NSHDSACASA-N	0	2	332.276	0.749	50	5		ECBALN
NC(=O)CCn1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1	ZINC000225662688	303247992	/nfs/dbraw/zinc/24/79/92/303247992.db2.gz	PSRDSBCIFFDYSA-UHFFFAOYSA-N	0	2	339.333	0.468	50	5		ECBALN
Cn1c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n(C)c1=O	ZINC000101761746	436550570	/nfs/dbraw/zinc/55/05/70/436550570.db2.gz	LMENEYTYQUQSNE-JTQLQIEISA-N	0	2	345.315	0.137	50	5		ECBALN
COC(=O)Cn1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1	ZINC000390835147	438437161	/nfs/dbraw/zinc/43/71/61/438437161.db2.gz	DPZNLLIBTRMFDO-UHFFFAOYSA-N	0	2	340.317	0.765	50	5		ECBALN
CS(=O)(=O)N1CC[C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2O)C1	ZINC000408514131	438581192	/nfs/dbraw/zinc/58/11/92/438581192.db2.gz	UOKZOHXLYGSLMM-VIFPVBQESA-N	0	2	343.361	0.312	50	5		ECBALN
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000003152691	435969926	/nfs/dbraw/zinc/96/99/26/435969926.db2.gz	CKBXSKNUGJBECF-UHFFFAOYSA-N	0	2	326.290	0.081	50	5		ECBALN
C[C@]1(NC(=O)Nc2cc([N+](=O)[O-])ccc2O)CCS(=O)(=O)C1	ZINC000020502997	212140518	/nfs/dbraw/zinc/14/05/18/212140518.db2.gz	LJQMJEBYJPWNJJ-LBPRGKRZSA-N	0	2	329.334	0.999	50	5		ECBALN
NC(=O)COc1ccccc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	ZINC000015230453	436079595	/nfs/dbraw/zinc/07/95/95/436079595.db2.gz	UCHUKJLFMCMRQL-AATRIKPKSA-N	0	2	332.272	0.006	50	5		ECBALN
Cn1c(O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)n(C)c1=O	ZINC000101761751	219163158	/nfs/dbraw/zinc/16/31/58/219163158.db2.gz	LMENEYTYQUQSNE-SNVBAGLBSA-N	0	2	345.315	0.137	50	5		ECBALN
O=[N+]([O-])c1ccc(O)c(NC(=S)N[C@H]2CCS(=O)(=O)C2)c1	ZINC000035448438	213028091	/nfs/dbraw/zinc/02/80/91/213028091.db2.gz	GDJSNLBIJPFHGN-ZETCQYMHSA-N	0	2	331.375	0.774	50	5		ECBALN
CN(C)c1noc(CNS(=O)(=O)c2cccc(F)c2[N+](=O)[O-])n1	ZINC000170599231	436946521	/nfs/dbraw/zinc/94/65/21/436946521.db2.gz	FOSBMMPNQYJNLW-UHFFFAOYSA-N	0	2	345.312	0.661	50	5		ECBALN
Cn1c(=O)[nH]c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101763766	219162430	/nfs/dbraw/zinc/16/24/30/219162430.db2.gz	QWXKXTYCMXKDFT-VIFPVBQESA-N	0	2	331.288	0.126	50	5		ECBALN
Cn1c(=O)[nH]c(=O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c1O	ZINC000101763766	219162433	/nfs/dbraw/zinc/16/24/33/219162433.db2.gz	QWXKXTYCMXKDFT-VIFPVBQESA-N	0	2	331.288	0.126	50	5		ECBALN
CC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])o2)NC(=O)N[C@@]1(O)C(F)(F)F	ZINC000012377597	211360331	/nfs/dbraw/zinc/36/03/31/211360331.db2.gz	OQVZRZYLFMNKGQ-WEDXCCLWSA-N	0	2	337.210	0.998	50	5		ECBALN
Cn1c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2n(C)c1=O	ZINC000004016881	210099777	/nfs/dbraw/zinc/09/97/77/210099777.db2.gz	XRQVXRYKODLDKZ-HWKANZROSA-N	0	2	343.299	0.745	50	5		ECBALN
O=c1[nH]nc(CCNc2ncc(Br)cc2[N+](=O)[O-])[nH]1	ZINC000095416558	218355560	/nfs/dbraw/zinc/35/55/60/218355560.db2.gz	VINLAWGHYVEFCZ-UHFFFAOYSA-N	0	2	329.114	0.818	50	5		ECBALN
CC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])o2)NC(=O)N[C@]1(O)C(F)(F)F	ZINC000004192836	210142404	/nfs/dbraw/zinc/14/24/04/210142404.db2.gz	OQVZRZYLFMNKGQ-NQMVMOMDSA-N	0	2	337.210	0.998	50	5		ECBALN
O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O	ZINC000004136635	210128855	/nfs/dbraw/zinc/12/88/55/210128855.db2.gz	SFHVSASNRLSIDT-SNVBAGLBSA-N	0	2	330.256	0.610	50	5		ECBALN
Cn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1=O	ZINC000101763771	219162652	/nfs/dbraw/zinc/16/26/52/219162652.db2.gz	QWXKXTYCMXKDFT-SECBINFHSA-N	0	2	331.288	0.126	50	5		ECBALN
Cn1c(=O)[nH]c(=O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1O	ZINC000101763771	219162654	/nfs/dbraw/zinc/16/26/54/219162654.db2.gz	QWXKXTYCMXKDFT-SECBINFHSA-N	0	2	331.288	0.126	50	5		ECBALN
CS(=O)(=O)N1CC[C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2O)C1	ZINC000408514130	438581269	/nfs/dbraw/zinc/58/12/69/438581269.db2.gz	UOKZOHXLYGSLMM-SECBINFHSA-N	0	2	343.361	0.312	50	5		ECBALN
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(F)c([N+](=O)[O-])c1	ZINC000012476780	211392144	/nfs/dbraw/zinc/39/21/44/211392144.db2.gz	JKYOFRHSBYEJDI-UHFFFAOYSA-N	0	2	344.280	0.220	50	5		ECBALN
O=C(NCCc1n[nH]c(=O)[nH]1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000078998186	436286143	/nfs/dbraw/zinc/28/61/43/436286143.db2.gz	LDUPKCCNHVLXDG-UHFFFAOYSA-N	0	2	345.237	0.998	50	5		ECBALN