smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CC(=O)N1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1	ZINC000069434693	203000345	/nfs/dbraw/zinc/00/03/45/203000345.db2.gz	KPGKZQWCLZRIHH-VMPITWQZSA-N	1	0	346.387	0.840	50	5		ECBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@H](O)C[NH+]1CCCCC1	ZINC000158941553	436851105	/nfs/dbraw/zinc/85/11/05/436851105.db2.gz	UONSJUJSKLRYHZ-GFCCVEGCSA-N	1	0	343.405	0.720	50	5		ECBARO
C[N@@H+]1CCC[C@H]1C(=O)N1CCN(c2ncc([N+](=O)[O-])s2)CC1	ZINC000192494681	437678568	/nfs/dbraw/zinc/67/85/68/437678568.db2.gz	MDZGMDMUHUAKMF-JTQLQIEISA-N	1	0	325.394	0.794	50	5		ECBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN([C@@H]2CC[NH2+]C2)CC1	ZINC000261810761	165245780	/nfs/dbraw/zinc/24/57/80/165245780.db2.gz	GMLHATSHCRJZPD-GFCCVEGCSA-N	1	0	340.405	0.263	50	5		ECBARO
CC[NH+](CC)CCNc1nc(N)c([N+](=O)[O-])c(N2CCOCC2)n1	ZINC000005567998	435990821	/nfs/dbraw/zinc/99/08/21/435990821.db2.gz	GZDFLLUWROXGBX-UHFFFAOYSA-N	1	0	339.400	0.557	50	5		ECBARO
O=[N+]([O-])c1cccc(N2CC[NH+](C[C@H](O)Cn3cccn3)CC2)c1	ZINC000044975387	436358936	/nfs/dbraw/zinc/35/89/36/436358936.db2.gz	YYAVJCPVNGRZEO-INIZCTEOSA-N	1	0	331.376	0.974	50	5		ECBARO
CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1nc2ccccn2c1[N+](=O)[O-]	ZINC000069900684	435975080	/nfs/dbraw/zinc/97/50/80/435975080.db2.gz	IUOPCUSJINMKBO-CYBMUJFWSA-N	1	0	348.407	0.287	50	5		ECBARO
CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C[C@@H]1CO	ZINC000585136916	439633681	/nfs/dbraw/zinc/63/36/81/439633681.db2.gz	YMJUUCLXVDHSGV-LLVKDONJSA-N	1	0	342.783	0.795	50	5		ECBARO
COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH2+]C1(CO)CCOCC1	ZINC000069737345	203042425	/nfs/dbraw/zinc/04/24/25/203042425.db2.gz	LSVQFTBZZWDUCQ-UHFFFAOYSA-N	1	0	339.348	0.673	50	5		ECBARO
O=C(C[N@H+]1CCC[C@@H](O)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000024166923	135731713	/nfs/dbraw/zinc/73/17/13/135731713.db2.gz	PQORVTDWVNOXRB-MRXNPFEDSA-N	1	0	348.403	0.700	50	5		ECBARO
C[NH+](C)[C@H](CNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CC1	ZINC000065590231	214969636	/nfs/dbraw/zinc/96/96/36/214969636.db2.gz	URCLQDKYLAGEJW-CYBMUJFWSA-N	1	0	328.394	0.994	50	5		ECBARO
C[N@@H+]1CC[C@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])C[C@H]2C1	ZINC000952991684	612140896	/nfs/dbraw/zinc/14/08/96/612140896.db2.gz	IGJMFJUCNNWVFU-WDEREUQCSA-N	1	0	340.405	0.630	50	5		ECBARO
NS(=O)(=O)c1cc([N+](=O)[O-])cc(N2CC[N@@H+]3CCCC[C@@H]3C2)c1	ZINC000089764418	436415320	/nfs/dbraw/zinc/41/53/20/436415320.db2.gz	GCVVRMFLNUTDGY-LLVKDONJSA-N	1	0	340.405	0.917	50	5		ECBARO
C[NH+](C)CCC[NH2+][C@@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000054095913	214215820	/nfs/dbraw/zinc/21/58/20/214215820.db2.gz	DSKLWVLQBRMYOB-ZDUSSCGKSA-N	1	0	338.364	0.918	50	5		ECBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NCCCN2CC[NH2+]CC2)cc1	ZINC000237969799	242880019	/nfs/dbraw/zinc/88/00/19/242880019.db2.gz	CERWIYQNXDZJKQ-UHFFFAOYSA-N	1	0	328.394	0.168	50	5		ECBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)cc1	ZINC000261970019	165271186	/nfs/dbraw/zinc/27/11/86/165271186.db2.gz	YVBYULHIRBVKGU-CYBMUJFWSA-N	1	0	340.405	0.263	50	5		ECBARO
CC[NH+]1CCN(c2cc(NCCO)c([N+](=O)[O-])c3nonc32)CC1	ZINC000004564869	435981644	/nfs/dbraw/zinc/98/16/44/435981644.db2.gz	RVLSSRZQMGPCNI-UHFFFAOYSA-N	1	0	336.352	0.677	50	5		ECBARO
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@@H](O)[C@@H]12)C(C)C	ZINC000252459998	436831299	/nfs/dbraw/zinc/83/12/99/436831299.db2.gz	ATTSKHOTAFAWSP-FIFHEGHSSA-N	1	0	328.429	0.471	50	5	biogenic,in-vitro	ECBARO
Cc1ccc(OC[C@H](O)C[NH+]2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1	ZINC000000119231	258047551	/nfs/dbraw/zinc/04/75/51/258047551.db2.gz	SKRBYZSAQPFRPY-CYBMUJFWSA-N	1	0	337.376	0.840	50	5		ECBARO
Cc1ccnc(N2CCC(O)(C[NH+]3CCOCC3)CC2)c1[N+](=O)[O-]	ZINC000095468683	281453946	/nfs/dbraw/zinc/45/39/46/281453946.db2.gz	HVKHBZWBLHAZTK-UHFFFAOYSA-N	1	0	336.392	0.962	50	5		ECBARO
CC[NH+]1CCN(CCNc2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1	ZINC000031784519	436232473	/nfs/dbraw/zinc/23/24/73/436232473.db2.gz	NOCDEZJTWZNCTB-UHFFFAOYSA-N	1	0	346.391	0.652	50	5		ECBARO
O=[N+]([O-])c1ccc(N2CC[NH+](C[C@@H](O)Cn3cccn3)CC2)nc1	ZINC000069844071	435968978	/nfs/dbraw/zinc/96/89/78/435968978.db2.gz	XPKTZQBKNYKQEN-CQSZACIVSA-N	1	0	332.364	0.369	50	5		ECBARO
O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCC[C@H]([NH+]2CCCC2)C1	ZINC000069950605	215643270	/nfs/dbraw/zinc/64/32/70/215643270.db2.gz	XZRIHHSSQCUHQK-ZDUSSCGKSA-N	1	0	334.376	0.843	50	5		ECBARO
C[NH+](C)CC(=O)N1CCN(C(=O)CCc2cccc([N+](=O)[O-])c2)CC1	ZINC000087099353	436397045	/nfs/dbraw/zinc/39/70/45/436397045.db2.gz	VZMRSPFXRMKSEW-UHFFFAOYSA-N	1	0	348.403	0.760	50	5		ECBARO
O=[N+]([O-])c1ccc(N2CC[NH+](C[C@H](O)Cn3cccn3)CC2)nc1	ZINC000069844073	215602451	/nfs/dbraw/zinc/60/24/51/215602451.db2.gz	XPKTZQBKNYKQEN-AWEZNQCLSA-N	1	0	332.364	0.369	50	5		ECBARO
C[NH+](C)CCN(CCOCCO)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000070040479	435986601	/nfs/dbraw/zinc/98/66/01/435986601.db2.gz	XMTYDULTTVEYLD-UHFFFAOYSA-N	1	0	340.380	0.999	50	5		ECBARO
C[NH+](C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@H]12	ZINC000035870152	289164301	/nfs/dbraw/zinc/16/43/01/289164301.db2.gz	GEYPXBGSBGJVRY-GOEBONIOSA-N	1	0	348.403	0.650	50	5		ECBARO
CO[C@@H](C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@@H](O)[C@@H]12)C(C)C	ZINC000252459999	523444650	/nfs/dbraw/zinc/44/46/50/523444650.db2.gz	ATTSKHOTAFAWSP-FPHDVWFLSA-N	1	0	328.429	0.471	50	5		ECBARO
CC[NH+](CC)CCCN1C(=S)N=NC1Cn1cnc([N+](=O)[O-])n1	ZINC000012394153	211367845	/nfs/dbraw/zinc/36/78/45/211367845.db2.gz	RYXALYAWNPFOCU-UHFFFAOYSA-N	1	0	340.413	0.847	50	5		ECBARO
C[NH+](C)[C@@H](CNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])C1CC1	ZINC000065590228	436667844	/nfs/dbraw/zinc/66/78/44/436667844.db2.gz	URCLQDKYLAGEJW-ZDUSSCGKSA-N	1	0	328.394	0.994	50	5		ECBARO
O=[N+]([O-])c1ccc(N2CC[NH+](C[C@@H](O)Cn3cccn3)CC2)cn1	ZINC000048362370	436451407	/nfs/dbraw/zinc/45/14/07/436451407.db2.gz	PJHPOTMVUYYCAJ-CQSZACIVSA-N	1	0	332.364	0.369	50	5		ECBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN([C@H]2CC[NH2+]C2)CC1	ZINC000261810764	165245670	/nfs/dbraw/zinc/24/56/70/165245670.db2.gz	GMLHATSHCRJZPD-LBPRGKRZSA-N	1	0	340.405	0.263	50	5		ECBARO
C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(c2ncc([N+](=O)[O-])s2)CC1	ZINC000192494666	437677044	/nfs/dbraw/zinc/67/70/44/437677044.db2.gz	MDZGMDMUHUAKMF-SNVBAGLBSA-N	1	0	325.394	0.794	50	5		ECBARO
CN1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C[C@H]1CO	ZINC000585136917	439633600	/nfs/dbraw/zinc/63/36/00/439633600.db2.gz	YMJUUCLXVDHSGV-NSHDSACASA-N	1	0	342.783	0.795	50	5		ECBARO
C[NH+]1CCN(CCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000013669353	436065425	/nfs/dbraw/zinc/06/54/25/436065425.db2.gz	RJYTTZKINTUPRA-UHFFFAOYSA-N	1	0	342.421	0.511	50	5		ECBARO
C[NH+](C)CCC[NH2+][C@H](CC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000054095916	214215082	/nfs/dbraw/zinc/21/50/82/214215082.db2.gz	DSKLWVLQBRMYOB-CYBMUJFWSA-N	1	0	338.364	0.918	50	5		ECBARO
[NH3+]CCCNS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-]	ZINC000122699946	222140008	/nfs/dbraw/zinc/14/00/08/222140008.db2.gz	SHLVXKKCSZGBID-UHFFFAOYSA-N	1	0	338.183	0.984	50	5		ECBARO
CO[C@H](C)[C@](O)(C(=O)OCC1=CC[N@@+]2(C)CC[C@@H](O)[C@@H]12)C(C)C	ZINC000252460001	436831400	/nfs/dbraw/zinc/83/14/00/436831400.db2.gz	ATTSKHOTAFAWSP-ZVEIASASSA-N	1	0	328.429	0.471	50	5		ECBARO
COCC[NH+](CCOC)C[C@@H](O)COc1cccc([N+](=O)[O-])c1	ZINC000007063778	210755947	/nfs/dbraw/zinc/75/59/47/210755947.db2.gz	YWJNBOUTFUCVKE-CQSZACIVSA-N	1	0	328.365	0.929	50	5		ECBARO
CCC[NH+]1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1	ZINC000005688420	435991512	/nfs/dbraw/zinc/99/15/12/435991512.db2.gz	MEZNBFDLPYOWNV-UHFFFAOYSA-N	1	0	328.394	0.774	50	5		ECBARO
COc1cc(C(=O)NCCCN2CC[NH+](C)CC2)ccc1[N+](=O)[O-]	ZINC000078498231	217063611	/nfs/dbraw/zinc/06/36/11/217063611.db2.gz	HFAKAFQNYCEWLC-UHFFFAOYSA-N	1	0	336.392	0.971	50	5		ECBARO
CNC(=O)c1ccc(N2CC[NH+](C(C)(C)CO)CC2)c([N+](=O)[O-])c1	ZINC000072289210	436039482	/nfs/dbraw/zinc/03/94/82/436039482.db2.gz	ZPPBGJFRKCDHHI-UHFFFAOYSA-N	1	0	336.392	0.847	50	5		ECBARO
O=[N+]([O-])c1cccc(N2CC[NH+](C[C@@H](O)Cn3cccn3)CC2)c1	ZINC000044975390	436358495	/nfs/dbraw/zinc/35/84/95/436358495.db2.gz	YYAVJCPVNGRZEO-MRXNPFEDSA-N	1	0	331.376	0.974	50	5		ECBARO
O=[N+]([O-])c1ccc(N2CC[NH+](C[C@H](O)Cn3cccn3)CC2)cn1	ZINC000048362373	436450877	/nfs/dbraw/zinc/45/08/77/436450877.db2.gz	PJHPOTMVUYYCAJ-AWEZNQCLSA-N	1	0	332.364	0.369	50	5		ECBARO
C[C@H](CNC(=O)CCn1cc([N+](=O)[O-])cn1)N1CCOC[C@H]1C	ZINC000241465932	436759644	/nfs/dbraw/zinc/75/96/44/436759644.db2.gz	NTBDUNOMZPBNRM-VXGBXAGGSA-N	1	0	325.369	0.407	50	5		ECBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCN1CC[NH2+]CC1	ZINC000237942414	304810280	/nfs/dbraw/zinc/81/02/80/304810280.db2.gz	XBNINVLTDQOFFN-UHFFFAOYSA-N	1	0	328.394	0.168	50	5		ECBARO
CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1ncc([N+](=O)[O-])cc1Cl	ZINC000096412883	436532162	/nfs/dbraw/zinc/53/21/62/436532162.db2.gz	OQLKFARANDKJOK-GFCCVEGCSA-N	1	0	343.815	0.688	50	5		ECBARO
C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCOCC2)n1	ZINC000005163418	135670212	/nfs/dbraw/zinc/67/02/12/135670212.db2.gz	ZYIMOJQURNFYMA-UHFFFAOYSA-N	1	0	325.373	0.167	50	5		ECBARO
CN1CCN(c2nc(NCCC[NH+](C)C)nc(N)c2[N+](=O)[O-])CC1	ZINC000004306015	435978800	/nfs/dbraw/zinc/97/88/00/435978800.db2.gz	MMIYBDDJMCJYAY-UHFFFAOYSA-N	1	0	338.416	0.082	50	5		ECBARO
CN1CC[N@H+](C)C[C@H]1CNC(=O)NCCc1cccc([N+](=O)[O-])c1	ZINC000095442708	436495156	/nfs/dbraw/zinc/49/51/56/436495156.db2.gz	JVRSOESMXUTCLR-OAHLLOKOSA-N	1	0	335.408	0.682	50	5		ECBARO
C[NH+](C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12	ZINC000169677318	436942639	/nfs/dbraw/zinc/94/26/39/436942639.db2.gz	GEYPXBGSBGJVRY-ZBFHGGJFSA-N	1	0	348.403	0.650	50	5		ECBARO
C[N@@H+]1CC[C@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])C[C@@H]2C1	ZINC000952991683	612140744	/nfs/dbraw/zinc/14/07/44/612140744.db2.gz	IGJMFJUCNNWVFU-QWRGUYRKSA-N	1	0	340.405	0.630	50	5		ECBARO
CO[C@@H](C)[C@](O)(C(=O)OCC1=CC[N@@+]2(C)CC[C@@H](O)[C@@H]12)C(C)C	ZINC000252460000	523444562	/nfs/dbraw/zinc/44/45/62/523444562.db2.gz	ATTSKHOTAFAWSP-OZNHZTKRSA-N	1	0	328.429	0.471	50	5		ECBARO
CN(C[C@H](O)CN1CC[NH+](C)CC1)c1nc2ccccn2c1[N+](=O)[O-]	ZINC000069900686	435975454	/nfs/dbraw/zinc/97/54/54/435975454.db2.gz	IUOPCUSJINMKBO-ZDUSSCGKSA-N	1	0	348.407	0.287	50	5		ECBARO
C[N@@H+]1CC[C@@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])C[C@H]2C1	ZINC000952991666	612140689	/nfs/dbraw/zinc/14/06/89/612140689.db2.gz	IGJMFJUCNNWVFU-GHMZBOCLSA-N	1	0	340.405	0.630	50	5		ECBARO
C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(NC[C@@H]2CCCO2)n1	ZINC000005176075	435987112	/nfs/dbraw/zinc/98/71/12/435987112.db2.gz	MJQVDTRHHUCFCE-JTQLQIEISA-N	1	0	339.400	0.922	50	5		ECBARO
C[C@@H](CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N1CC[NH+](C)CC1	ZINC000057838125	436617314	/nfs/dbraw/zinc/61/73/14/436617314.db2.gz	DARBXTRTWPZBPT-LBPRGKRZSA-N	1	0	346.391	0.651	50	5		ECBARO
COCC[NH+](CCOC)C[C@H](O)COc1cccc([N+](=O)[O-])c1	ZINC000007063774	436007535	/nfs/dbraw/zinc/00/75/35/436007535.db2.gz	YWJNBOUTFUCVKE-AWEZNQCLSA-N	1	0	328.365	0.929	50	5		ECBARO
C[NH+](C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@@H]12	ZINC000169677319	436942834	/nfs/dbraw/zinc/94/28/34/436942834.db2.gz	GEYPXBGSBGJVRY-HOCLYGCPSA-N	1	0	348.403	0.650	50	5		ECBARO
CNS(=O)(=O)c1ccc(NC[C@@](C)([NH3+])COC)c([N+](=O)[O-])c1	ZINC000072284412	216114135	/nfs/dbraw/zinc/11/41/35/216114135.db2.gz	LSBRYTAQBMFFNN-GFCCVEGCSA-N	1	0	332.382	0.279	50	5		ECBARO
Cc1ccc(OC[C@@H](O)C[NH+]2CCC(C(N)=O)CC2)c([N+](=O)[O-])c1	ZINC000000119233	258047221	/nfs/dbraw/zinc/04/72/21/258047221.db2.gz	SKRBYZSAQPFRPY-ZDUSSCGKSA-N	1	0	337.376	0.840	50	5		ECBARO
O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)cc1N1CCOCC1	ZINC000019758177	275036138	/nfs/dbraw/zinc/03/61/38/275036138.db2.gz	YTUUGZYACFXXEM-UHFFFAOYSA-N	1	0	336.392	0.546	50	5		ECBARO
CN(C[C@H](O)CN1CC[NH+](C)CC1)c1ncc([N+](=O)[O-])cc1Cl	ZINC000096412884	436533055	/nfs/dbraw/zinc/53/30/55/436533055.db2.gz	OQLKFARANDKJOK-LBPRGKRZSA-N	1	0	343.815	0.688	50	5		ECBARO
Cc1nc(C2CC[NH+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)no1	ZINC000078938801	436284735	/nfs/dbraw/zinc/28/47/35/436284735.db2.gz	MUVFABDSYKKKJV-CYBMUJFWSA-N	1	0	336.352	0.723	50	5		ECBARO
O=[N+]([O-])c1cccc(OC[C@H](O)C[NH2+]CCCN2CCOCC2)c1	ZINC000007063756	436008187	/nfs/dbraw/zinc/00/81/87/436008187.db2.gz	BBYITZPPXHMGTA-OAHLLOKOSA-N	1	0	339.392	0.646	50	5		ECBARO
C[NH+](C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@H]12	ZINC000035870151	535888711	/nfs/dbraw/zinc/88/87/11/535888711.db2.gz	GEYPXBGSBGJVRY-GDBMZVCRSA-N	1	0	348.403	0.650	50	5		ECBARO
C[NH+](C)CC(=O)N1CCN(C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)CC1	ZINC000097299759	219010851	/nfs/dbraw/zinc/01/08/51/219010851.db2.gz	KPGKZQWCLZRIHH-YVMONPNESA-N	1	0	346.387	0.840	50	5		ECBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN([C@H]3CC[NH2+]C3)CC2)cc1	ZINC000261970023	165270938	/nfs/dbraw/zinc/27/09/38/165270938.db2.gz	YVBYULHIRBVKGU-ZDUSSCGKSA-N	1	0	340.405	0.263	50	5		ECBARO
Cc1nc(C2CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)no1	ZINC000078938792	436285171	/nfs/dbraw/zinc/28/51/71/436285171.db2.gz	MUVFABDSYKKKJV-ZDUSSCGKSA-N	1	0	336.352	0.723	50	5		ECBARO
O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCCN1CCOCC1	ZINC000004687525	435979700	/nfs/dbraw/zinc/97/97/00/435979700.db2.gz	RBIHLMCEGURXBK-UHFFFAOYSA-N	1	0	335.408	0.749	50	5		ECBARO
O=C(Cn1cc([N+](=O)[O-])cn1)NCC[N@@H+]1CCc2ccccc2C1	ZINC000030317322	436215406	/nfs/dbraw/zinc/21/54/06/436215406.db2.gz	SWQDAFSMJPJSGA-UHFFFAOYSA-N	1	0	329.360	0.966	50	5		ECBARO
C[NH+]1CCN(c2cc(N3CCOCC3)c([N+](=O)[O-])c3nonc32)CC1	ZINC000004888883	435982308	/nfs/dbraw/zinc/98/23/08/435982308.db2.gz	ZYNBGCUSAKBJKB-UHFFFAOYSA-N	1	0	348.363	0.719	50	5		ECBARO
NS(=O)(=O)c1cc([N+](=O)[O-])cc(N2CC[N@@H+]3CCCC[C@H]3C2)c1	ZINC000252511377	436835885	/nfs/dbraw/zinc/83/58/85/436835885.db2.gz	GCVVRMFLNUTDGY-NSHDSACASA-N	1	0	340.405	0.917	50	5		ECBARO
CN1CC[N@H+](C)C[C@@H]1CNC(=O)NCCc1cccc([N+](=O)[O-])c1	ZINC000221988229	436702412	/nfs/dbraw/zinc/70/24/12/436702412.db2.gz	JVRSOESMXUTCLR-HNNXBMFYSA-N	1	0	335.408	0.682	50	5		ECBARO
COC[C@](C)(CO)[NH2+]CCC(=O)Nc1cc([N+](=O)[O-])ccc1OC	ZINC000928995851	611723903	/nfs/dbraw/zinc/72/39/03/611723903.db2.gz	JWAPVJALWKFWNC-HNNXBMFYSA-N	1	0	341.364	0.919	50	5		ECBARO
O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCC[C@@H]([NH+]2CCCC2)C1	ZINC000069950606	215642886	/nfs/dbraw/zinc/64/28/86/215642886.db2.gz	XZRIHHSSQCUHQK-CYBMUJFWSA-N	1	0	334.376	0.843	50	5		ECBARO
CC[N@H+](C)[C@@H]1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1	ZINC000170606549	436946628	/nfs/dbraw/zinc/94/66/28/436946628.db2.gz	HZHQPAHZMXVEDU-SNVBAGLBSA-N	1	0	328.394	0.773	50	5		ECBARO
CC[N@H+](C)[C@H]1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1	ZINC000170606550	436946159	/nfs/dbraw/zinc/94/61/59/436946159.db2.gz	HZHQPAHZMXVEDU-JTQLQIEISA-N	1	0	328.394	0.773	50	5		ECBARO
C[NH+]1CCN(c2cc(NCCCO)c([N+](=O)[O-])c3nonc32)CC1	ZINC000004195013	210144338	/nfs/dbraw/zinc/14/43/38/210144338.db2.gz	NCVSEBHXNHCYQU-UHFFFAOYSA-N	1	0	336.352	0.677	50	5		ECBARO
C[C@H](CNC(=O)CCn1cc([N+](=O)[O-])cn1)N1CCOC[C@@H]1C	ZINC000106871268	436604369	/nfs/dbraw/zinc/60/43/69/436604369.db2.gz	NTBDUNOMZPBNRM-NEPJUHHUSA-N	1	0	325.369	0.407	50	5		ECBARO
O=[N+]([O-])c1cccc(OC[C@@H](O)C[NH2+]CCCN2CCOCC2)c1	ZINC000007063760	436008084	/nfs/dbraw/zinc/00/80/84/436008084.db2.gz	BBYITZPPXHMGTA-HNNXBMFYSA-N	1	0	339.392	0.646	50	5		ECBARO
C[NH+](C)CCOCCNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1	ZINC000095465027	436496059	/nfs/dbraw/zinc/49/60/59/436496059.db2.gz	UELYXEIAQANQRV-UHFFFAOYSA-N	1	0	338.364	0.019	50	5		ECBARO
Cc1nc(NCC2CC[NH+](CC(=O)N(C)C)CC2)ccc1[N+](=O)[O-]	ZINC000408518759	438581807	/nfs/dbraw/zinc/58/18/07/438581807.db2.gz	YDTOAFUBGRYOGK-UHFFFAOYSA-N	1	0	335.408	1.510	50	5		ECBARO
CC[NH+](CC)CCCNc1nc(N)c([N+](=O)[O-])c(NCCO)n1	ZINC000004306236	210165276	/nfs/dbraw/zinc/16/52/76/210165276.db2.gz	VGWHDAOBNXCTOT-UHFFFAOYSA-N	1	0	327.389	0.515	50	5		ECBARO
NS(=O)(=O)c1cccc(N2CC[NH+](CC3CC3)CC2)c1[N+](=O)[O-]	ZINC000095997097	295289444	/nfs/dbraw/zinc/28/94/44/295289444.db2.gz	PIVMKXDXKXFDIA-UHFFFAOYSA-N	1	0	340.405	0.774	50	5		ECBARO
C[NH+](C)CCCNc1nc(N)c([N+](=O)[O-])c(NC[C@H]2CCCO2)n1	ZINC000005176079	435985261	/nfs/dbraw/zinc/98/52/61/435985261.db2.gz	MJQVDTRHHUCFCE-SNVBAGLBSA-N	1	0	339.400	0.922	50	5		ECBARO
C[C@H](CNc1nc2ccccn2c(=O)c1[N+](=O)[O-])N1CC[NH+](C)CC1	ZINC000057838129	436617668	/nfs/dbraw/zinc/61/76/68/436617668.db2.gz	DARBXTRTWPZBPT-GFCCVEGCSA-N	1	0	346.391	0.651	50	5		ECBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H](O)C[NH+]1CCCCC1	ZINC000158941434	225114549	/nfs/dbraw/zinc/11/45/49/225114549.db2.gz	UONSJUJSKLRYHZ-LBPRGKRZSA-N	1	0	343.405	0.720	50	5		ECBARO
COC[C@@](C)(CO)[NH2+]CCC(=O)Nc1cc([N+](=O)[O-])ccc1OC	ZINC000928995852	608980360	/nfs/dbraw/zinc/98/03/60/608980360.db2.gz	JWAPVJALWKFWNC-OAHLLOKOSA-N	1	0	341.364	0.919	50	5		ECBARO
O=C(C[N@H+]1CCC[C@H](O)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000024166927	436131460	/nfs/dbraw/zinc/13/14/60/436131460.db2.gz	PQORVTDWVNOXRB-INIZCTEOSA-N	1	0	348.403	0.700	50	5		ECBARO
C[NH+](C)C1(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCOCC1	ZINC000069658371	435957488	/nfs/dbraw/zinc/95/74/88/435957488.db2.gz	CKXHPNARQORDJJ-UHFFFAOYSA-N	1	0	343.405	0.984	50	5		ECBARO
CNS(=O)(=O)c1ccc(NC[C@](C)([NH3+])COC)c([N+](=O)[O-])c1	ZINC000072284416	216114429	/nfs/dbraw/zinc/11/44/29/216114429.db2.gz	LSBRYTAQBMFFNN-LBPRGKRZSA-N	1	0	332.382	0.279	50	5		ECBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H]3C[NH2+]C[C@H]3C2)c2ncccc12	ZINC000193323171	285137915	/nfs/dbraw/zinc/13/79/15/285137915.db2.gz	WKNJYUNNKMAOOK-PHIMTYICSA-N	1	0	348.384	0.983	50	5		ECBARO
C[N@@H+]1CC[C@@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])C[C@@H]2C1	ZINC000952991681	612140845	/nfs/dbraw/zinc/14/08/45/612140845.db2.gz	IGJMFJUCNNWVFU-MNOVXSKESA-N	1	0	340.405	0.630	50	5		ECBARO