smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)[C@@H]([N+](=O)[O-])[C@H](c2ccco2)N[C@@H](c2ccco2)[C@H]1[N+](=O)[O-]	ZINC000013424575	201895502	/nfs/dbraw/zinc/89/55/02/201895502.db2.gz	WKSGTJWBIMDLLN-XDQVBPFNSA-N	0	2	335.316	2.575	50	5		EFBALN
COc1ccc2c(c1OC)C(=O)O[C@H]2c1cc([N+](=O)[O-])ccc1O	ZINC000019702975	212055534	/nfs/dbraw/zinc/05/55/34/212055534.db2.gz	LXVNSQCSYPYNDF-CQSZACIVSA-N	0	2	331.280	2.577	50	5	biogenic	EFBALN
Cc1ccc2nc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])sc2c1	ZINC000000456728	471362653	/nfs/dbraw/zinc/36/26/53/471362653.db2.gz	AOYZFOFCQKQPNW-UHFFFAOYSA-N	0	2	349.393	2.736	50	5		EFBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(Cl)cc2Cl)[nH]1	ZINC000004011483	471457608	/nfs/dbraw/zinc/45/76/08/471457608.db2.gz	JNLJIKYEDOPSIG-DUXPYHPUSA-N	0	2	328.111	2.861	50	5		EFBALN
CCCCc1nnc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])s1	ZINC000009096309	211040582	/nfs/dbraw/zinc/04/05/82/211040582.db2.gz	WOFHPHURRCBZHU-UHFFFAOYSA-N	0	2	342.402	2.590	50	5		EFBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(Cl)c(Cl)c2)[nH]1	ZINC000005050500	210375716	/nfs/dbraw/zinc/37/57/16/210375716.db2.gz	PSBFCQQVNOWSIV-DUXPYHPUSA-N	0	2	328.111	2.861	50	5		EFBALN
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2ccco2)N[C@@H](c2ccco2)[C@H]1[N+](=O)[O-]	ZINC000239235644	474544805	/nfs/dbraw/zinc/54/48/05/474544805.db2.gz	WKSGTJWBIMDLLN-IGQOVBAYSA-N	0	2	335.316	2.575	50	5		EFBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(F)cc3)o2)[nH]1	ZINC000004501599	210204859	/nfs/dbraw/zinc/20/48/59/210204859.db2.gz	NHOBTJZBVMSXED-FNORWQNLSA-N	0	2	343.270	2.953	50	5		EFBALN
COc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc(F)cc1	ZINC000003878217	210081696	/nfs/dbraw/zinc/08/16/96/210081696.db2.gz	AOBNVMGREXGLPU-UHFFFAOYSA-N	0	2	326.305	2.543	50	5		EFBALN
CC(C)(C)c1nnc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1	ZINC000002991866	471430176	/nfs/dbraw/zinc/43/01/76/471430176.db2.gz	WIWRVTXHWSPXQY-UHFFFAOYSA-N	0	2	342.402	2.545	50	5		EFBALN
Cc1ccc(S(=O)(=O)Nc2ccc3c(ncn3C)c2[N+](=O)[O-])cc1	ZINC000003876446	471454810	/nfs/dbraw/zinc/45/48/10/471454810.db2.gz	GCNOLVABVFBRPH-UHFFFAOYSA-N	0	2	346.368	2.591	50	5		EFBALN
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])cc1	ZINC000000613862	471373767	/nfs/dbraw/zinc/37/37/67/471373767.db2.gz	WHSKJZCBHCMSKQ-UHFFFAOYSA-N	0	2	349.368	2.662	50	5		EFBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(C(F)(F)F)cc2)[nH]1	ZINC000004501633	471467109	/nfs/dbraw/zinc/46/71/09/471467109.db2.gz	DWZDSROOLHIPKM-ZZXKWVIFSA-N	0	2	327.218	2.573	50	5		EFBALN
O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2[N+](=O)[O-])[NH2+]1	ZINC000000033180	304151024	/nfs/dbraw/zinc/15/10/24/304151024.db2.gz	ZKQJJSPFSANANO-GOEBONIOSA-N	0	2	337.335	2.764	50	5	biogenic	EFBALN
COc1ccc2ccccc2c1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	ZINC000004180418	471461173	/nfs/dbraw/zinc/46/11/73/471461173.db2.gz	MZNLIOYOGDKVAO-BQYQJAHWSA-N	0	2	339.307	2.716	50	5		EFBALN
CCc1cccc2c(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])c[nH]c21	ZINC000004501611	210204550	/nfs/dbraw/zinc/20/45/50/210204550.db2.gz	HQSRLFVKJNTBJF-VOTSOKGWSA-N	0	2	326.312	2.598	50	5		EFBALN
O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2[N+](=O)[O-])[NH2+]1	ZINC000000033179	304205682	/nfs/dbraw/zinc/20/56/82/304205682.db2.gz	ZKQJJSPFSANANO-GDBMZVCRSA-N	0	2	337.335	2.764	50	5	biogenic	EFBALN
O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccc([N+](=O)[O-])cc1	ZINC000003817306	296314284	/nfs/dbraw/zinc/31/42/84/296314284.db2.gz	GANFIKBVCOCILH-UHFFFAOYSA-N	0	2	326.268	2.644	50	5		EFBALN
Cc1ccc([N+](=O)[O-])cc1-c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)o1	ZINC000004974171	210345494	/nfs/dbraw/zinc/34/54/94/210345494.db2.gz	FWYBBEHLFYFMNJ-BXUZGUMPSA-N	0	2	334.353	2.951	50	5		EFBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc3ccccc3n2)c1	ZINC000004147995	462628823	/nfs/dbraw/zinc/62/88/23/462628823.db2.gz	KOFXWCZKSRXUFD-UHFFFAOYSA-N	0	2	329.337	2.944	50	5		EFBALN
CCOc1ccc(Cl)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	ZINC000015009413	471885581	/nfs/dbraw/zinc/88/55/81/471885581.db2.gz	XMZDODXUPBDYLM-HWKANZROSA-N	0	2	337.719	2.606	50	5		EFBALN
O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2[N+](=O)[O-])[NH2+]1	ZINC000000033181	304206036	/nfs/dbraw/zinc/20/60/36/304206036.db2.gz	ZKQJJSPFSANANO-ZBFHGGJFSA-N	0	2	337.335	2.764	50	5	biogenic	EFBALN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cccc(Cl)c2Cl)[nH]1	ZINC000015009223	471885378	/nfs/dbraw/zinc/88/53/78/471885378.db2.gz	FRRJRPGTKCKPOA-SNAWJCMRSA-N	0	2	328.111	2.861	50	5		EFBALN
O=c1nc2n(-c3ccc(F)cc3)c3cccc(Cl)c3cc-2c(=O)[nH]1	ZINC000000522010	304819534	/nfs/dbraw/zinc/81/95/34/304819534.db2.gz	DSBORGXPAJRSQE-UHFFFAOYSA-N	0	2	341.729	2.971	50	5		EFBALN
Cc1ccc([N+](=O)[O-])cc1-c1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)o1	ZINC000004974169	471481873	/nfs/dbraw/zinc/48/18/73/471481873.db2.gz	FWYBBEHLFYFMNJ-SMDDNHRTSA-N	0	2	334.353	2.951	50	5		EFBALN
Cc1ccc(S(=O)(=O)Nc2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000004548476	210219300	/nfs/dbraw/zinc/21/93/00/210219300.db2.gz	HECPPSJPFUNAAM-UHFFFAOYSA-N	0	2	337.313	2.612	50	5		EFBALN
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1	ZINC000004148314	210132662	/nfs/dbraw/zinc/13/26/62/210132662.db2.gz	YXFVTZLBIHDFKW-UHFFFAOYSA-N	0	2	349.368	2.662	50	5		EFBALN
Cc1ccc([N+](=O)[O-])cc1-c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)o1	ZINC000004974172	210344754	/nfs/dbraw/zinc/34/47/54/210344754.db2.gz	FWYBBEHLFYFMNJ-RISCZKNCSA-N	0	2	334.353	2.951	50	5		EFBALN
COc1ccc(NS(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1	ZINC000003833431	295163972	/nfs/dbraw/zinc/16/39/72/295163972.db2.gz	BFFQNTWGQGDMKD-UHFFFAOYSA-N	0	2	326.305	2.543	50	5		EFBALN
O=[N+]([O-])c1cccc(NS(=O)(=O)c2cccc3cccnc32)c1	ZINC000000284250	471343962	/nfs/dbraw/zinc/34/39/62/471343962.db2.gz	ACTSYSYEGYKYCS-UHFFFAOYSA-N	0	2	329.337	2.944	50	5		EFBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2O)cc1	ZINC000000313082	471346657	/nfs/dbraw/zinc/34/66/57/471346657.db2.gz	MNLPPKCNYSFLRZ-UHFFFAOYSA-N	0	2	328.733	2.755	50	5		EFBALN
CC(=O)Nc1ccc(-c2ccc(NS(C)(=O)=O)c([N+](=O)[O-])c2)cc1	ZINC000005186377	471490889	/nfs/dbraw/zinc/49/08/89/471490889.db2.gz	LGYGOBQYSLPENI-UHFFFAOYSA-N	0	2	349.368	2.592	50	5		EFBALN
CCOC(=O)c1ccc(Nc2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000003879137	210084047	/nfs/dbraw/zinc/08/40/47/210084047.db2.gz	FQSBELGQFVOVMI-UHFFFAOYSA-N	0	2	332.272	2.818	50	5		EFBALN
COc1ccc2c(c1OC)C(=O)O[C@@H]2c1cc([N+](=O)[O-])ccc1O	ZINC000019702973	212056050	/nfs/dbraw/zinc/05/60/50/212056050.db2.gz	LXVNSQCSYPYNDF-AWEZNQCLSA-N	0	2	331.280	2.577	50	5	biogenic	EFBALN
CC(C)COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1	ZINC000005041616	210371382	/nfs/dbraw/zinc/37/13/82/210371382.db2.gz	GBVXXHIXDAOYGO-VMPITWQZSA-N	0	2	331.328	2.589	50	5		EFBALN
COc1cc2c(cc1OC)C[N@H+](Cc1ccc([O-])c([N+](=O)[O-])c1)CC2	ZINC000004986611	210351103	/nfs/dbraw/zinc/35/11/03/210351103.db2.gz	HWLMCFZFSNGSDZ-UHFFFAOYSA-N	0	2	344.367	2.876	50	5		EFBALN
COc1cc2c(cc1OC)C[N@@H+](Cc1ccc([O-])c([N+](=O)[O-])c1)CC2	ZINC000004986611	210351106	/nfs/dbraw/zinc/35/11/06/210351106.db2.gz	HWLMCFZFSNGSDZ-UHFFFAOYSA-N	0	2	344.367	2.876	50	5		EFBALN
O=[N+]([O-])c1cccc(Nc2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000100251646	472526678	/nfs/dbraw/zinc/52/66/78/472526678.db2.gz	AHAHPQRWDNPSAG-UHFFFAOYSA-N	0	2	346.215	2.691	50	5		EFBALN
O=[N+]([O-])c1cc(CN2CCN(c3ccccc3F)CC2)ccc1O	ZINC000004980243	717469124	/nfs/dbraw/zinc/46/91/24/717469124.db2.gz	HSEUUTOEHRHZIB-UHFFFAOYSA-N	0	2	331.347	2.762	50	5		EFBALN
O=c1nc2n(-c3ccc(F)cc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1	ZINC000000521574	304819299	/nfs/dbraw/zinc/81/92/99/304819299.db2.gz	DWCUOJUYLPMHNE-UHFFFAOYSA-N	0	2	341.729	2.971	50	5		EFBALN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3c(s2)CCCC3)c1	ZINC000005344319	462656175	/nfs/dbraw/zinc/65/61/75/462656175.db2.gz	ZNUOMGUPATXIFP-UHFFFAOYSA-N	0	2	339.398	2.731	50	5		EFBALN
CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(F)c(F)cc(F)c2F)n1	ZINC000000356075	471350567	/nfs/dbraw/zinc/35/05/67/471350567.db2.gz	GEROZZPSCIZJOF-UHFFFAOYSA-N	0	2	332.213	2.620	50	5		EFBALN
O=[N+]([O-])c1ccc(NS(=O)(=O)c2cccc3cccnc32)cc1	ZINC000003877219	471454890	/nfs/dbraw/zinc/45/48/90/471454890.db2.gz	LDSZMVZOUJLXLX-UHFFFAOYSA-N	0	2	329.337	2.944	50	5		EFBALN
O=C1C(=Cc2cc([N+](=O)[O-])ccc2O)NC(=S)N1c1ccccc1	ZINC000004955073	471480162	/nfs/dbraw/zinc/48/01/62/471480162.db2.gz	HBKDIINMVXTTNE-LCYFTJDESA-N	0	2	341.348	2.563	50	5		EFBALN
O=C(NC(=O)C(Cl)(Cl)Cl)Nc1ccccc1[N+](=O)[O-]	ZINC000015636070	1312275014	/nfs/dbraw/zinc/27/50/14/1312275014.db2.gz	DNHRZGRLOABUIY-UHFFFAOYSA-N	0	2	326.523	2.613	50	5		EFBALN
O=c1nc2n(Cc3ccccc3)c3cccc(Cl)c3cc-2c(=O)[nH]1	ZINC000000428962	209595357	/nfs/dbraw/zinc/59/53/57/209595357.db2.gz	IUNQGWHTYNMKIY-UHFFFAOYSA-N	0	2	337.766	2.891	50	5		EFBALN
O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2ccccc2[N+](=O)[O-])[NH2+]1	ZINC000000033182	304151481	/nfs/dbraw/zinc/15/14/81/304151481.db2.gz	ZKQJJSPFSANANO-HOCLYGCPSA-N	0	2	337.335	2.764	50	5	biogenic	EFBALN
Cc1cccc2sc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])nc21	ZINC000002865404	471424876	/nfs/dbraw/zinc/42/48/76/471424876.db2.gz	LNQVPCFFDPPAEY-UHFFFAOYSA-N	0	2	349.393	2.736	50	5		EFBALN
COc1ccccc1-c1nnc(NC(=O)c2ccc([N+](=O)[O-])s2)o1	ZINC000004276002	210158082	/nfs/dbraw/zinc/15/80/82/210158082.db2.gz	YLNZQECTPZOKJU-UHFFFAOYSA-N	0	2	346.324	2.967	50	5		EFBALN
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1	ZINC000003876503	210082774	/nfs/dbraw/zinc/08/27/74/210082774.db2.gz	PICJCGOKVOXRKK-UHFFFAOYSA-N	0	2	349.368	2.662	50	5		EFBALN
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2O)c1	ZINC000007778061	210844158	/nfs/dbraw/zinc/84/41/58/210844158.db2.gz	GUELQNXSKKHDAU-UHFFFAOYSA-N	0	2	328.733	2.755	50	5		EFBALN
Cc1ccc([N+](=O)[O-])cc1-c1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)o1	ZINC000004974170	210345055	/nfs/dbraw/zinc/34/50/55/210345055.db2.gz	FWYBBEHLFYFMNJ-FZMZJTMJSA-N	0	2	334.353	2.951	50	5		EFBALN
Cc1cccc2sc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc21	ZINC000017072547	471955990	/nfs/dbraw/zinc/95/59/90/471955990.db2.gz	ZKVRXBXPUUTBLG-UHFFFAOYSA-N	0	2	349.393	2.736	50	5		EFBALN
CC1(C)[C@H]([N+](=O)[O-])[C@H](c2ccco2)N[C@H](c2ccco2)[C@H]1[N+](=O)[O-]	ZINC000239235645	520682991	/nfs/dbraw/zinc/68/29/91/520682991.db2.gz	WKSGTJWBIMDLLN-XJFOESAGSA-N	0	2	335.316	2.575	50	5		EFBALN
CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccco2)N[C@@H](c2ccco2)[C@H]1[N+](=O)[O-]	ZINC000036038150	213057520	/nfs/dbraw/zinc/05/75/20/213057520.db2.gz	WKSGTJWBIMDLLN-LVEBTZEWSA-N	0	2	335.316	2.575	50	5		EFBALN
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Br)o1	ZINC000035062859	213007050	/nfs/dbraw/zinc/00/70/50/213007050.db2.gz	YVKCYBXOBZEPCJ-UHFFFAOYSA-N	0	2	327.090	2.908	50	5		EFBALN
N=C1NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3O)o2)S1	ZINC000023128326	212352742	/nfs/dbraw/zinc/35/27/42/212352742.db2.gz	XYLXSFPFVTYSKB-SDQBBNPISA-N	0	2	331.309	2.699	50	5		EFBALN
O=c1nc2n(Cc3ccccc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1	ZINC000000538815	471369797	/nfs/dbraw/zinc/36/97/97/471369797.db2.gz	AGLGWOKBZMIXRM-UHFFFAOYSA-N	0	2	337.766	2.891	50	5		EFBALN
O=C(CCc1ccccc1)NC(=S)Nc1cc([N+](=O)[O-])ccc1O	ZINC000034887942	471992707	/nfs/dbraw/zinc/99/27/07/471992707.db2.gz	KWFKNDPXTKXGHH-UHFFFAOYSA-N	0	2	345.380	2.746	50	5		EFBALN
O=C(Nc1cc([N+](=O)[O-])ccc1O)Nc1cc([N+](=O)[O-])ccc1F	ZINC000025691140	472108144	/nfs/dbraw/zinc/10/81/44/472108144.db2.gz	XPEVLVMYRUJBJC-UHFFFAOYSA-N	0	2	336.235	2.992	50	5		EFBALN