smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(Cl)cc1N1CCN(C(=N)Nc2ccc([N+](=O)[O-])cn2)CC1	ZINC000225238277	132284424	/nfs/dbraw/zinc/28/44/24/132284424.db2.gz	DEJMFTYHEITNIS-UHFFFAOYSA-N	0	3	374.832	3.120	40	5		FGBBHN
CC(C)c1ccc(C(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1	ZINC000020154216	494468617	/nfs/dbraw/zinc/46/86/17/494468617.db2.gz	CPPSTIXSFYSVCV-UHFFFAOYSA-N	0	3	368.437	3.380	40	5		FGBBHN
CN1CCC(Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1	ZINC000216925596	206360278	/nfs/dbraw/zinc/36/02/78/206360278.db2.gz	AAGSIEAYMOHHEB-UHFFFAOYSA-N	0	3	355.394	3.320	40	5		FGBBHN
COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(Cc2ccccc2)CC1	ZINC000039762843	494123577	/nfs/dbraw/zinc/12/35/77/494123577.db2.gz	UBBCKCJDLJQXOP-UHFFFAOYSA-N	0	3	369.421	3.454	40	5		FGBBHN
CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000248322480	496978854	/nfs/dbraw/zinc/97/88/54/496978854.db2.gz	WKRBIEGHCJQYMX-OALUTQOASA-N	0	3	354.406	3.374	40	5		FGBBHN
O=[N+]([O-])c1ccc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)cc1	ZINC000409343470	570751234	/nfs/dbraw/zinc/75/12/34/570751234.db2.gz	HQUUDDNSHAORAH-VURMDHGXSA-N	0	3	370.277	3.135	40	5		FGBBHN
O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1cc2ccccc2o1	ZINC000020154201	494468402	/nfs/dbraw/zinc/46/84/02/494468402.db2.gz	GJLSIGMNORONBV-UHFFFAOYSA-N	0	3	366.377	3.003	40	5		FGBBHN
CCN1CCN(c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1	ZINC000006517647	493965859	/nfs/dbraw/zinc/96/58/59/493965859.db2.gz	LDVVVBGYIFDUCB-UHFFFAOYSA-N	0	3	368.437	3.297	40	5		FGBBHN
Cc1ccc(C(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1Cl	ZINC000020154254	494468927	/nfs/dbraw/zinc/46/89/27/494468927.db2.gz	FIQGGGIVUJDUDG-UHFFFAOYSA-N	0	3	374.828	3.219	40	5		FGBBHN
COc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1	ZINC000008473076	263355218	/nfs/dbraw/zinc/35/52/18/263355218.db2.gz	LLTPUGGSOUKDCV-UHFFFAOYSA-N	0	3	365.817	3.467	40	5		FGBBHN
CCN(CC)CCNc1ccc2ncn3c2c1c(=O)c1cc(OC)ccc13	ZINC000005723873	493940277	/nfs/dbraw/zinc/94/02/77/493940277.db2.gz	WEZYUEYLARXRME-UHFFFAOYSA-N	0	3	364.449	3.201	40	5	in-vivo	FGBBHN
O=C(c1cccc([N+](=O)[O-])c1)N1CCC(N2CCc3ccccc3C2)CC1	ZINC000264217378	496841645	/nfs/dbraw/zinc/84/16/45/496841645.db2.gz	VEBZXABXICGKKX-UHFFFAOYSA-N	0	3	365.433	3.258	40	5		FGBBHN
CN(C)CCNC(=O)c1cc([N+](=O)[O-])cc2ccc(-c3ccccc3)nc21	ZINC000001613461	210362663	/nfs/dbraw/zinc/36/26/63/210362663.db2.gz	QRMUHVPJNHXPFL-UHFFFAOYSA-N	0	3	364.405	3.101	40	5		FGBBHN
Cc1ccc(NCCN(C)C[C@@H](C)O)c2c(=O)c3ccccc3sc12	ZINC000005930869	493946219	/nfs/dbraw/zinc/94/62/19/493946219.db2.gz	IVOFUTKXHNCEIH-CQSZACIVSA-N	0	3	356.491	3.448	40	5		FGBBHN
O=[N+]([O-])c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1	ZINC000016401592	494388846	/nfs/dbraw/zinc/38/88/46/494388846.db2.gz	AEXWEGKIKBMVKQ-UHFFFAOYSA-N	0	3	350.762	3.358	40	5		FGBBHN
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(N2CCc3ccccc3C2)CC1	ZINC000264179047	496828993	/nfs/dbraw/zinc/82/89/93/496828993.db2.gz	LNNDEEIKQWJLRC-UHFFFAOYSA-N	0	3	365.433	3.258	40	5		FGBBHN
O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)CN3CC3CCCCC3)n2)c1	ZINC000015674837	220159707	/nfs/dbraw/zinc/15/97/07/220159707.db2.gz	VHSLIYWEKDJBMT-SJORKVTESA-N	0	3	372.425	3.333	40	5	biogenic,in-vitro	FGBBHN
CN1CCC(Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1	ZINC000216925723	496993571	/nfs/dbraw/zinc/99/35/71/496993571.db2.gz	NWAMHAHODRGWSD-UHFFFAOYSA-N	0	3	355.394	3.320	40	5		FGBBHN
CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000026895091	494843933	/nfs/dbraw/zinc/84/39/33/494843933.db2.gz	WKRBIEGHCJQYMX-RTBURBONSA-N	0	3	354.406	3.374	40	5		FGBBHN
CCN(CC)CCNc1ccc(CO)c2sc3ccc(O)cc3c(=O)c12	ZINC000005392906	493928237	/nfs/dbraw/zinc/92/82/37/493928237.db2.gz	UOFBHISZBBMGRO-UHFFFAOYSA-N	0	3	372.490	3.366	40	5		FGBBHN
CN1CCC(Oc2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)CC1	ZINC000216931012	523783158	/nfs/dbraw/zinc/78/31/58/523783158.db2.gz	WJLUHMFZAHNVNH-UHFFFAOYSA-N	0	3	369.421	3.249	40	5		FGBBHN
COc1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1OC	ZINC000008495183	263355356	/nfs/dbraw/zinc/35/53/56/263355356.db2.gz	WVKHZCFYWXRWRG-UHFFFAOYSA-N	0	3	365.817	3.467	40	5		FGBBHN
O=[N+]([O-])c1ccc(OC[C@H](O)CN2CCC(Cc3ccccc3)CC2)cc1	ZINC000006061045	204236153	/nfs/dbraw/zinc/23/61/53/204236153.db2.gz	KUJZUFLOGCHURG-HXUWFJFHSA-N	0	3	370.449	3.289	40	5		FGBBHN
COc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC	ZINC000008493717	263355246	/nfs/dbraw/zinc/35/52/46/263355246.db2.gz	YSYWQMRDIHUAFG-UHFFFAOYSA-N	0	3	365.817	3.467	40	5		FGBBHN
O=[N+]([O-])c1cccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)c1	ZINC000016399855	494388376	/nfs/dbraw/zinc/38/83/76/494388376.db2.gz	DCMMHCTXXRBHNO-UHFFFAOYSA-N	0	3	350.762	3.358	40	5		FGBBHN
O=C(c1ccccc1[N+](=O)[O-])N1CCC(N2CCc3ccccc3C2)CC1	ZINC000264243008	496848907	/nfs/dbraw/zinc/84/89/07/496848907.db2.gz	ZTEPVCOMXDBYIE-UHFFFAOYSA-N	0	3	365.433	3.258	40	5		FGBBHN
Cc1ccc(NCCN(C)C[C@H](C)O)c2c(=O)c3ccccc3sc12	ZINC000004522687	207025329	/nfs/dbraw/zinc/02/53/29/207025329.db2.gz	IVOFUTKXHNCEIH-AWEZNQCLSA-N	0	3	356.491	3.448	40	5		FGBBHN
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](N2CCc3ccccc3C2)C1	ZINC000408603269	499592839	/nfs/dbraw/zinc/59/28/39/499592839.db2.gz	BTMBUOQGXBMJGH-HXUWFJFHSA-N	0	3	365.433	3.258	40	5		FGBBHN
COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN2CCCC2)cc1	ZINC000010325224	494149944	/nfs/dbraw/zinc/14/99/44/494149944.db2.gz	JYYBBPKABKOVGO-UHFFFAOYSA-N	0	3	355.394	3.452	40	5		FGBBHN
CCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000026895094	494844104	/nfs/dbraw/zinc/84/41/04/494844104.db2.gz	WKRBIEGHCJQYMX-MOPGFXCFSA-N	0	3	354.406	3.374	40	5		FGBBHN
O=[N+]([O-])c1ccccc1OC[C@@H](O)CN1CCC(Cc2ccccc2)CC1	ZINC000006061039	493949534	/nfs/dbraw/zinc/94/95/34/493949534.db2.gz	YOASGKVQFHAXJE-IBGZPJMESA-N	0	3	370.449	3.289	40	5		FGBBHN
COc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(C)C	ZINC000409343465	570587130	/nfs/dbraw/zinc/58/71/30/570587130.db2.gz	HQBXUAJQDFJYLT-FNORWQNLSA-N	0	3	361.354	3.010	40	5		FGBBHN
CN1CCC(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)CC1	ZINC000216929680	496992832	/nfs/dbraw/zinc/99/28/32/496992832.db2.gz	CKXXOLBAZYLBQR-HMMYKYKNSA-N	0	3	365.433	3.346	40	5		FGBBHN
O=[N+]([O-])c1cccc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)c1	ZINC000409339555	570750773	/nfs/dbraw/zinc/75/07/73/570750773.db2.gz	WCWNUVLNAGCMLB-ALCCZGGFSA-N	0	3	370.277	3.135	40	5		FGBBHN
CCN(CC)CCNc1ccc2nc(C)n3c2c1c(=O)c1cc(O)ccc13	ZINC000003825293	493857562	/nfs/dbraw/zinc/85/75/62/493857562.db2.gz	CAHBHXJBZIGLGG-UHFFFAOYSA-N	0	3	364.449	3.206	40	5	in-vivo	FGBBHN
O=[N+]([O-])c1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)c(Cl)cc1Cl	ZINC000409343648	570751762	/nfs/dbraw/zinc/75/17/62/570751762.db2.gz	HZFWDZBJZLIGJC-OWOJBTEDSA-N	0	3	373.108	3.181	40	5		FGBBHN
COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OC	ZINC000007274861	263349583	/nfs/dbraw/zinc/34/95/83/263349583.db2.gz	VTAOKLVVMGSBLH-UHFFFAOYSA-N	0	3	365.817	3.467	40	5		FGBBHN
O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccccc1CN1CCCCC1	ZINC000010281799	494148470	/nfs/dbraw/zinc/14/84/70/494148470.db2.gz	QDNKBFMQNIISLC-UHFFFAOYSA-N	0	3	367.449	3.440	40	5		FGBBHN
O=[N+]([O-])c1ccc(CN2CC[C@H](c3nnc(-c4ccncc4)o3)C2)cc1	ZINC000049169599	221020978	/nfs/dbraw/zinc/02/09/78/221020978.db2.gz	NXEGKNPRQLNQRR-HNNXBMFYSA-N	0	3	351.366	3.029	40	5	biogenic,in-vitro	FGBBHN
CCN(CCO)CCNc1ccc(C)c2sc3ccccc3c(=O)c12	ZINC000004367237	493875453	/nfs/dbraw/zinc/87/54/53/493875453.db2.gz	NFFYVCDCWWVPOZ-UHFFFAOYSA-N	0	3	356.491	3.449	40	5		FGBBHN
O=[N+]([O-])c1ccccc1OC[C@H](O)CN1CCC(Cc2ccccc2)CC1	ZINC000006061048	493949489	/nfs/dbraw/zinc/94/94/89/493949489.db2.gz	YOASGKVQFHAXJE-LJQANCHMSA-N	0	3	370.449	3.289	40	5		FGBBHN
O=[N+]([O-])c1ccc(OC[C@@H](O)CN2CCC(Cc3ccccc3)CC2)cc1	ZINC000001473243	493795570	/nfs/dbraw/zinc/79/55/70/493795570.db2.gz	KUJZUFLOGCHURG-FQEVSTJZSA-N	0	3	370.449	3.289	40	5		FGBBHN
CCCCOc1ccc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc1OC	ZINC000409339903	570586572	/nfs/dbraw/zinc/58/65/72/570586572.db2.gz	MRIWOLAVKYWBRB-SOFGYWHQSA-N	0	3	361.354	3.154	40	5		FGBBHN
O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@H](N2CCc3ccccc3C2)C1	ZINC000408603264	499592684	/nfs/dbraw/zinc/59/26/84/499592684.db2.gz	BTMBUOQGXBMJGH-FQEVSTJZSA-N	0	3	365.433	3.258	40	5		FGBBHN