smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)CN(CCN(C)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000079099010	399016493	/nfs/dbraw/zinc/01/64/93/399016493.db2.gz	YPFSFWFAXLFJDP-UHFFFAOYSA-N	0	3	310.354	2.527	40	5		DFBBHN
N[C@H](Cc1ccccc1)c1nc(Cc2ccc([N+](=O)[O-])cc2)n[nH]1	ZINC000095534899	257136074	/nfs/dbraw/zinc/13/60/74/257136074.db2.gz	XRLLQSZOMQTWBB-OAHLLOKOSA-N	0	3	323.356	2.546	40	5		DFBBHN
N[C@H](Cc1ccccc1)c1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1	ZINC000095534899	257136075	/nfs/dbraw/zinc/13/60/75/257136075.db2.gz	XRLLQSZOMQTWBB-OAHLLOKOSA-N	0	3	323.356	2.546	40	5		DFBBHN
O=[N+]([O-])c1ccc(NCCNCc2cccc([N+](=O)[O-])c2)cc1	ZINC000008418453	256523590	/nfs/dbraw/zinc/52/35/90/256523590.db2.gz	DXZAKVDBXLTTPP-UHFFFAOYSA-N	0	3	316.317	2.705	40	5		DFBBHN
O=[N+]([O-])c1ccc(NCCNCc2cccnc2)c(Cl)c1	ZINC000008419365	425668640	/nfs/dbraw/zinc/66/86/40/425668640.db2.gz	ODLCWJKJXWZECT-UHFFFAOYSA-N	0	3	306.753	2.845	40	5		DFBBHN
N[C@H](Cc1ccccc1)c1nc(-c2ccccc2[N+](=O)[O-])n[nH]1	ZINC000095534839	185379496	/nfs/dbraw/zinc/37/94/96/185379496.db2.gz	RHPUPHUTMGUYDV-CYBMUJFWSA-N	0	3	309.329	2.622	40	5		DFBBHN
O=C1C(c2cccc([N+](=O)[O-])c2)OC2=Nc3ccccc3N[C@@H]12	ZINC000001588562	425582654	/nfs/dbraw/zinc/58/26/54/425582654.db2.gz	ARUUAPLLTWATDF-DZGCQCFKSA-N	0	3	309.281	2.760	40	5		DFBBHN
Cc1cccc([N+](=O)[O-])c1C(=O)N[C@H](C)CN1CCCCCC1	ZINC000192540618	281258201	/nfs/dbraw/zinc/25/82/01/281258201.db2.gz	HUNVRRYKRUPNFJ-CQSZACIVSA-N	0	3	319.405	2.898	40	5		DFBBHN
Cc1ccc([C@H](N)c2nc(Cc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1	ZINC000095534150	185378995	/nfs/dbraw/zinc/37/89/95/185378995.db2.gz	KIYKTIQRWJGULC-INIZCTEOSA-N	0	3	323.356	2.660	40	5		DFBBHN
Cc1ccc([C@H](N)c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)n2)cc1	ZINC000095534150	185378996	/nfs/dbraw/zinc/37/89/96/185378996.db2.gz	KIYKTIQRWJGULC-INIZCTEOSA-N	0	3	323.356	2.660	40	5		DFBBHN
Cc1ccc([C@H](N)c2nnc(Cc3ccc([N+](=O)[O-])cc3)[nH]2)cc1	ZINC000095534150	185378997	/nfs/dbraw/zinc/37/89/97/185378997.db2.gz	KIYKTIQRWJGULC-INIZCTEOSA-N	0	3	323.356	2.660	40	5		DFBBHN
COc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000007275472	257218454	/nfs/dbraw/zinc/21/84/54/257218454.db2.gz	VDYKPRFZYAPTLE-UHFFFAOYSA-N	0	3	301.346	2.805	40	5		DFBBHN
CN(C)CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13	ZINC000005723879	181276719	/nfs/dbraw/zinc/27/67/19/181276719.db2.gz	KWLWSGBEPRFXEU-UHFFFAOYSA-N	0	3	320.396	2.802	40	5	in-vivo	DFBBHN
CC(C)C[C@H](N)C(=O)n1c2ccccc2c(=O)c2cc(N)ccc21	ZINC000098043691	398670964	/nfs/dbraw/zinc/67/09/64/398670964.db2.gz	UPWZCJOMTDSIHG-HNNXBMFYSA-N	0	3	323.396	2.751	40	5		DFBBHN
COc1ccc([C@H]2CC(N)=NN2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000222547692	286377344	/nfs/dbraw/zinc/37/73/44/286377344.db2.gz	ZOEMBQMMLINPCO-OAHLLOKOSA-N	0	3	312.329	2.827	40	5		DFBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc3c(c2)OCO3)cc1	ZINC000008418996	425668786	/nfs/dbraw/zinc/66/87/86/425668786.db2.gz	ZSWWQRUJHSKOLM-UHFFFAOYSA-N	0	3	315.329	2.525	40	5		DFBBHN
N[C@@H](Cc1ccccc1)c1nc(Cc2ccc([N+](=O)[O-])cc2)n[nH]1	ZINC000095534898	185379338	/nfs/dbraw/zinc/37/93/38/185379338.db2.gz	XRLLQSZOMQTWBB-HNNXBMFYSA-N	0	3	323.356	2.546	40	5		DFBBHN
N[C@@H](Cc1ccccc1)c1nnc(Cc2ccc([N+](=O)[O-])cc2)[nH]1	ZINC000095534898	185379339	/nfs/dbraw/zinc/37/93/39/185379339.db2.gz	XRLLQSZOMQTWBB-HNNXBMFYSA-N	0	3	323.356	2.546	40	5		DFBBHN
C[C@@H](NC[C@@H](O)COc1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006007947	181305799	/nfs/dbraw/zinc/30/57/99/181305799.db2.gz	ORQAQFGKAGHHCD-UKRRQHHQSA-N	0	3	316.357	2.685	40	5		DFBBHN
COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2)c1	ZINC000007276239	257218887	/nfs/dbraw/zinc/21/88/87/257218887.db2.gz	HXBAGTCWSNGDKI-UHFFFAOYSA-N	0	3	301.346	2.805	40	5		DFBBHN
NC1=NN(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(F)cc2)C1	ZINC000222548474	426583617	/nfs/dbraw/zinc/58/36/17/426583617.db2.gz	JTPZZJWNUHVCRW-CQSZACIVSA-N	0	3	300.293	2.958	40	5		DFBBHN
Cc1ccc(NCC[NH3+])c2c1sc1ccc([O-])cc1c2=O	ZINC000005392816	274754297	/nfs/dbraw/zinc/75/42/97/274754297.db2.gz	ZJKOCQVEIATSEP-UHFFFAOYSA-N	0	3	300.383	2.799	40	5		DFBBHN
O=[N+]([O-])c1ccc(-c2nc3cc(N4CCNCC4)ccc3[nH]2)cc1	ZINC000059381688	425898672	/nfs/dbraw/zinc/89/86/72/425898672.db2.gz	DOCSJNIKBFEWBG-UHFFFAOYSA-N	0	3	323.356	2.548	40	5		DFBBHN
Cn1cccc1CNCCNc1ccc([N+](=O)[O-])cc1Cl	ZINC000016382569	333199510	/nfs/dbraw/zinc/19/95/10/333199510.db2.gz	LRSQUCDCPWQUBK-UHFFFAOYSA-N	0	3	308.769	2.788	40	5		DFBBHN
O=[N+]([O-])c1cccc(CN2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)c1	ZINC000004724429	181142480	/nfs/dbraw/zinc/14/24/80/181142480.db2.gz	LYSZMVOIADELTI-YXJHDRRASA-N	0	3	315.417	2.901	40	5		DFBBHN
C[C@@H](NC[C@H](O)COc1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006007939	181305564	/nfs/dbraw/zinc/30/55/64/181305564.db2.gz	ORQAQFGKAGHHCD-HIFRSBDPSA-N	0	3	316.357	2.685	40	5		DFBBHN
N[C@@H](Cc1ccccc1)c1nc(-c2ccccc2[N+](=O)[O-])n[nH]1	ZINC000095534838	185379368	/nfs/dbraw/zinc/37/93/68/185379368.db2.gz	RHPUPHUTMGUYDV-ZDUSSCGKSA-N	0	3	309.329	2.622	40	5		DFBBHN
COc1ccc([C@@H]2CC(N)=NN2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000222547627	295218493	/nfs/dbraw/zinc/21/84/93/295218493.db2.gz	ZOEMBQMMLINPCO-HNNXBMFYSA-N	0	3	312.329	2.827	40	5		DFBBHN
O=[N+]([O-])c1ccccc1CN1CCN([C@H]2C[C@H]3CC[C@@H]2C3)CC1	ZINC000004725192	181143136	/nfs/dbraw/zinc/14/31/36/181143136.db2.gz	HUYZTWXQPXNEDQ-DAYGRLMNSA-N	0	3	315.417	2.901	40	5		DFBBHN
COc1ccc2oc3cc(NCCN(C)C)ccc3c(=O)c2c1	ZINC000005487743	181249268	/nfs/dbraw/zinc/24/92/68/181249268.db2.gz	XPEPALZZESYTMY-UHFFFAOYSA-N	0	3	312.369	2.928	40	5		DFBBHN
C[C@H](NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000006007597	181305542	/nfs/dbraw/zinc/30/55/42/181305542.db2.gz	YJRADHWTWDJRKO-BBRMVZONSA-N	0	3	316.357	2.685	40	5		DFBBHN
Cc1ccc(NCCN(C)C)c2c(=O)c3cc(O)ccc3oc12	ZINC000005460313	181246314	/nfs/dbraw/zinc/24/63/14/181246314.db2.gz	QBUATVGLDZNNBO-UHFFFAOYSA-N	0	3	312.369	2.934	40	5		DFBBHN
O=C1C(c2cccc([N+](=O)[O-])c2)OC2=Nc3ccccc3N[C@@H]12	ZINC000001588563	425583626	/nfs/dbraw/zinc/58/36/26/425583626.db2.gz	ARUUAPLLTWATDF-ZFWWWQNUSA-N	0	3	309.281	2.760	40	5		DFBBHN
CN(C)CCNc1ccc(N)c2sc3ccccc3c(=O)c12	ZINC000005386486	273797080	/nfs/dbraw/zinc/79/70/80/273797080.db2.gz	UGSXHXJSXPJTTF-UHFFFAOYSA-N	0	3	313.426	2.970	40	5		DFBBHN
C[C@H](NC[C@@H](O)COc1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006007603	181305355	/nfs/dbraw/zinc/30/53/55/181305355.db2.gz	ORQAQFGKAGHHCD-DZGCQCFKSA-N	0	3	316.357	2.685	40	5		DFBBHN
O=[N+]([O-])c1ccccc1CN1CCN([C@@H]2C[C@H]3CC[C@@H]2C3)CC1	ZINC000004725190	181143359	/nfs/dbraw/zinc/14/33/59/181143359.db2.gz	HUYZTWXQPXNEDQ-HDMKZQKVSA-N	0	3	315.417	2.901	40	5		DFBBHN
COc1ccccc1CNCCNc1ccc([N+](=O)[O-])cc1	ZINC000007276421	257218635	/nfs/dbraw/zinc/21/86/35/257218635.db2.gz	JLZBUJDRSLCGOJ-UHFFFAOYSA-N	0	3	301.346	2.805	40	5		DFBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccncc2)c(Cl)c1	ZINC000008418162	425669418	/nfs/dbraw/zinc/66/94/18/425669418.db2.gz	QKIKPLVHRLYMHB-UHFFFAOYSA-N	0	3	306.753	2.845	40	5		DFBBHN
CC(C)C[C@H](N)C(=O)Nc1ccc2[nH]c3ccccc3c(=O)c2c1	ZINC000004521638	181119580	/nfs/dbraw/zinc/11/95/80/181119580.db2.gz	SKTYNEUNWSKXMK-HNNXBMFYSA-N	0	3	323.396	2.993	40	5		DFBBHN
O=[N+]([O-])c1cccc(CN2CCN([C@H]3C[C@H]4CC[C@@H]3C4)CC2)c1	ZINC000004724430	181142177	/nfs/dbraw/zinc/14/21/77/181142177.db2.gz	LYSZMVOIADELTI-LESCRADOSA-N	0	3	315.417	2.901	40	5		DFBBHN
C[C@H](NC[C@H](O)COc1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000006007599	181305536	/nfs/dbraw/zinc/30/55/36/181305536.db2.gz	ORQAQFGKAGHHCD-ZFWWWQNUSA-N	0	3	316.357	2.685	40	5		DFBBHN
Cc1cccc([N+](=O)[O-])c1C(=O)N[C@@H](C)CN1CCCCCC1	ZINC000192540602	281257859	/nfs/dbraw/zinc/25/78/59/281257859.db2.gz	HUNVRRYKRUPNFJ-AWEZNQCLSA-N	0	3	319.405	2.898	40	5		DFBBHN
O=[N+]([O-])c1ccc(CN2CCN([C@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1	ZINC000004724495	181143042	/nfs/dbraw/zinc/14/30/42/181143042.db2.gz	PGHIRDZUMYBGEF-JZXOWHBKSA-N	0	3	315.417	2.901	40	5		DFBBHN
COc1ccc2oc3cccc(NCCN(C)C)c3c(=O)c2c1	ZINC000005486754	181249230	/nfs/dbraw/zinc/24/92/30/181249230.db2.gz	VZEANJLRFRGUBQ-UHFFFAOYSA-N	0	3	312.369	2.928	40	5		DFBBHN
O=C1C(c2cccc([N+](=O)[O-])c2)OC2=Nc3ccccc3N[C@H]12	ZINC000104239964	425961291	/nfs/dbraw/zinc/96/12/91/425961291.db2.gz	ARUUAPLLTWATDF-UKRRQHHQSA-N	0	3	309.281	2.760	40	5		DFBBHN
Cc1ccc([N+](=O)[O-])cc1[C@H](C)N1CCC[C@@H](CCC(N)=O)C1	ZINC000195553336	323283963	/nfs/dbraw/zinc/28/39/63/323283963.db2.gz	QSEVNJDWCBMFIJ-KBPBESRZSA-N	0	3	319.405	2.942	40	5		DFBBHN
Cc1ccc([C@@H](N)c2nc(Cc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1	ZINC000095534151	185379143	/nfs/dbraw/zinc/37/91/43/185379143.db2.gz	KIYKTIQRWJGULC-MRXNPFEDSA-N	0	3	323.356	2.660	40	5		DFBBHN
Cc1ccc([C@@H](N)c2n[nH]c(Cc3ccc([N+](=O)[O-])cc3)n2)cc1	ZINC000095534151	185379144	/nfs/dbraw/zinc/37/91/44/185379144.db2.gz	KIYKTIQRWJGULC-MRXNPFEDSA-N	0	3	323.356	2.660	40	5		DFBBHN
Cc1ccc([C@@H](N)c2nnc(Cc3ccc([N+](=O)[O-])cc3)[nH]2)cc1	ZINC000095534151	185379145	/nfs/dbraw/zinc/37/91/45/185379145.db2.gz	KIYKTIQRWJGULC-MRXNPFEDSA-N	0	3	323.356	2.660	40	5		DFBBHN
COc1cccc2nc3c(cccc3C(=O)NCCN(C)C)cc21	ZINC000005541365	257231573	/nfs/dbraw/zinc/23/15/73/257231573.db2.gz	ANGFJJDSIPQARK-UHFFFAOYSA-N	0	3	323.396	2.688	40	5		DFBBHN
CC(=O)N1CC[C@H](CN(C)[C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1	ZINC000195553373	323284346	/nfs/dbraw/zinc/28/43/46/323284346.db2.gz	YITRCDXXCWDSGP-DZGCQCFKSA-N	0	3	319.405	2.764	40	5		DFBBHN
C[C@H](NC[C@@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000006007601	181305682	/nfs/dbraw/zinc/30/56/82/181305682.db2.gz	YJRADHWTWDJRKO-XJKSGUPXSA-N	0	3	316.357	2.685	40	5		DFBBHN
NC1=NN(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(F)cc2)C1	ZINC000222548542	295210000	/nfs/dbraw/zinc/21/00/00/295210000.db2.gz	JTPZZJWNUHVCRW-AWEZNQCLSA-N	0	3	300.293	2.958	40	5		DFBBHN
Cc1ccc([N+](=O)[O-])cc1[C@@H](C)N1CCC[C@@H](CCC(N)=O)C1	ZINC000195553333	323284313	/nfs/dbraw/zinc/28/43/13/323284313.db2.gz	QSEVNJDWCBMFIJ-KGLIPLIRSA-N	0	3	319.405	2.942	40	5		DFBBHN
Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n1CN1CCCCC1	ZINC000005337943	282054796	/nfs/dbraw/zinc/05/47/96/282054796.db2.gz	GDXDOCSSAWSFNA-UHFFFAOYSA-N	0	3	319.321	2.605	40	5		DFBBHN
O=[N+]([O-])c1ccc(CCN(CCO)Cc2ccsc2)cc1	ZINC000079350309	426192092	/nfs/dbraw/zinc/19/20/92/426192092.db2.gz	YJZHAGKVVRBLHB-UHFFFAOYSA-N	0	3	306.387	2.693	40	5		DFBBHN
COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12	ZINC000005541370	257231566	/nfs/dbraw/zinc/23/15/66/257231566.db2.gz	VYYGUDPHNMYNOZ-UHFFFAOYSA-N	0	3	323.396	2.688	40	5		DFBBHN
O=[N+]([O-])c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000008418789	425669095	/nfs/dbraw/zinc/66/90/95/425669095.db2.gz	SAFLHXQNLMPXEB-UHFFFAOYSA-N	0	3	316.317	2.705	40	5		DFBBHN
Cc1nc2ccc(NCCN(C)C)c3c2n1c1ccccc1c3=O	ZINC000005723877	282070916	/nfs/dbraw/zinc/07/09/16/282070916.db2.gz	WTFFYWWTDRXKDI-UHFFFAOYSA-N	0	3	320.396	2.721	40	5	in-vivo	DFBBHN
C[C@@H](NC[C@@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000006007943	181305376	/nfs/dbraw/zinc/30/53/76/181305376.db2.gz	YJRADHWTWDJRKO-CZUORRHYSA-N	0	3	316.357	2.685	40	5		DFBBHN
C[C@@H](NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000006007937	181305591	/nfs/dbraw/zinc/30/55/91/181305591.db2.gz	YJRADHWTWDJRKO-CJNGLKHVSA-N	0	3	316.357	2.685	40	5		DFBBHN
O=C1C(c2cccc([N+](=O)[O-])c2)OC2=Nc3ccccc3N[C@H]12	ZINC000104239958	275030939	/nfs/dbraw/zinc/03/09/39/275030939.db2.gz	ARUUAPLLTWATDF-HIFRSBDPSA-N	0	3	309.281	2.760	40	5		DFBBHN
O=[N+]([O-])c1ccc(CN2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1	ZINC000001175544	425577043	/nfs/dbraw/zinc/57/70/43/425577043.db2.gz	PGHIRDZUMYBGEF-LZLYRXPVSA-N	0	3	315.417	2.901	40	5		DFBBHN