smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5ccc6c7ccccc7ccc6c5oc2c34)C1	ZINC000001658940	562922902	/nfs/dbraw/zinc/92/29/02/562922902.db2.gz	ODUKWYWEUZJFKM-HNNXBMFYSA-N	0	0	481.483	4.880	1	5		JJBFRN
Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2C[C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1	ZINC000012477149	562960153	/nfs/dbraw/zinc/96/01/53/562960153.db2.gz	QSUJIBIJWFKIBQ-DEOSSOPVSA-N	0	0	495.539	4.890	3	5		JJBFRN
O=C1NCc2c1c1c3cc(/C=C/n4ccnc4)ccc3n3c1c1c2c2ccccc2n1C[C@@H](CO)C3	ZINC000028819593	563080440	/nfs/dbraw/zinc/08/04/40/563080440.db2.gz	LMWATYNKYSUDRB-PDFOZTTASA-N	0	0	473.536	4.592	1	5		JJBFRN
CCNC(=O)c1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc32)n1	ZINC000029233059	563099129	/nfs/dbraw/zinc/09/91/29/563099129.db2.gz	BAXNZFTYFFRSMD-NRFANRHFSA-N	0	0	474.542	4.668	1	5		JJBFRN
CN(CCCNc1ccnc2cc(Cl)ccc21)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000035190815	563119295	/nfs/dbraw/zinc/11/92/95/563119295.db2.gz	SSGBERKKSKOIMI-UHFFFAOYSA-N	0	0	469.350	4.573	1	5		JJBFRN
CCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-]	ZINC000040567155	563146039	/nfs/dbraw/zinc/14/60/39/563146039.db2.gz	WRNMNGJHKOXZNG-UHFFFAOYSA-N	0	0	468.507	4.850	1	5		JJBFRN
COc1ccc([N+](=O)[O-])c([C@H]2c3cc(OC)c(OC)cc3CCN2CCOc2ccccc2)c1	ZINC000040891837	563153192	/nfs/dbraw/zinc/15/31/92/563153192.db2.gz	XUURCLJGCPKDLG-AREMUKBSSA-N	0	0	464.518	4.647	1	5		JJBFRN
CCc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1Cc1ccccc1Br	ZINC000040900115	563154624	/nfs/dbraw/zinc/15/46/24/563154624.db2.gz	ANVBHMWRZWMPRF-UHFFFAOYSA-N	0	0	460.353	4.886	1	5		JJBFRN
O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN1C(=O)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1	ZINC000045202510	563178718	/nfs/dbraw/zinc/17/87/18/563178718.db2.gz	LWPJHJTWXVAWIW-RPBOFIJWSA-N	0	0	485.540	4.766	1	5		JJBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(Cl)c(OC(F)F)c3)cc1)C2	ZINC000045284659	563183693	/nfs/dbraw/zinc/18/36/93/563183693.db2.gz	WWHKUMQTCGJQAD-HNNXBMFYSA-N	0	0	451.813	4.691	1	5		JJBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049784128	563203679	/nfs/dbraw/zinc/20/36/79/563203679.db2.gz	NGROOZMESKWZQC-XMMPIXPASA-N	0	0	464.518	4.569	1	5		JJBFRN
NC(=S)N1N=C(c2ccc(Br)c(Br)c2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000053313880	563205843	/nfs/dbraw/zinc/20/58/43/563205843.db2.gz	VUIGVGSVNFDIKW-OAHLLOKOSA-N	0	0	484.173	4.515	1	5		JJBFRN
O=C1c2ccccc2[C@](OCCCCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000059151969	563208883	/nfs/dbraw/zinc/20/88/83/563208883.db2.gz	MSILRQSPKGOYIL-RUZDIDTESA-N	0	0	466.921	4.894	1	5		JJBFRN
COc1c2nc3ccccc3nc2cc2c1-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2	ZINC000006003048	562936073	/nfs/dbraw/zinc/93/60/73/562936073.db2.gz	ISDVTNLHLWJWPY-SFHVURJKSA-N	0	0	457.555	4.664	1	5		JJBFRN
COc1cc2c(c3nc4ccccc4nc13)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2	ZINC000006003049	562936093	/nfs/dbraw/zinc/93/60/93/562936093.db2.gz	CADONKLZQMNOGF-SFHVURJKSA-N	0	0	457.555	4.664	1	5		JJBFRN
O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc([N+](=O)[O-])cnc32)CC1	ZINC000011524147	562957328	/nfs/dbraw/zinc/95/73/28/562957328.db2.gz	BMOGIWFWSBOJHF-UHFFFAOYSA-N	0	0	474.948	4.804	1	5		JJBFRN
O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000012477140	562960177	/nfs/dbraw/zinc/96/01/77/562960177.db2.gz	WVGSMUFQJJLEMW-HXUWFJFHSA-N	0	0	487.541	4.643	3	5		JJBFRN
O=[N+]([O-])[C@@H]1[C@@H](c2ccc(O)cc2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br	ZINC000013521605	562971050	/nfs/dbraw/zinc/97/10/50/562971050.db2.gz	INEZMESPIHIHHF-WWNPGLIZSA-N	0	0	468.351	4.926	1	5		JJBFRN
O=[N+]([O-])[C@H]1[C@@H](c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)cc1	ZINC000013521592	562971059	/nfs/dbraw/zinc/97/10/59/562971059.db2.gz	INEZMESPIHIHHF-MZYLBHOOSA-N	0	0	468.351	4.926	1	5		JJBFRN
CCc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nnn[n-]2)c2c([nH+]1)CCCC2	ZINC000013742168	562987174	/nfs/dbraw/zinc/98/71/74/562987174.db2.gz	SFABNWVQLDOCBF-UHFFFAOYSA-N	0	0	463.541	4.949	1	5		JJBFRN
Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC(c5ccccc5)=NO4)CC3)c([N+](=O)[O-])c2)cc1	ZINC000015935492	563011924	/nfs/dbraw/zinc/01/19/24/563011924.db2.gz	ABZRCDHORALPNI-UHFFFAOYSA-N	0	0	484.556	4.997	3	5		JJBFRN
COc1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CC(=O)N2Cc2cccnc2)cc1	ZINC000026492928	563028613	/nfs/dbraw/zinc/02/86/13/563028613.db2.gz	SGISYNKRKGFZQU-HUVFLSCGSA-N	0	0	496.361	4.755	1	5		JJBFRN
O=C1NCc2c1c1c3cc(/C=C/n4ccnc4)ccc3n3c1c1c2c2ccccc2n1C[C@H](CO)C3	ZINC000028819595	563080551	/nfs/dbraw/zinc/08/05/51/563080551.db2.gz	LMWATYNKYSUDRB-KOEDOTQGSA-N	0	0	473.536	4.592	1	5		JJBFRN
CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000034891814	563117348	/nfs/dbraw/zinc/11/73/48/563117348.db2.gz	VJPWMKBQLPVWFS-QGZVFWFLSA-N	0	0	466.865	4.622	1	5		JJBFRN
Nc1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O	ZINC000040767361	563148520	/nfs/dbraw/zinc/14/85/20/563148520.db2.gz	PEOKHNHADIWRHF-NMNUPHIUSA-N	0	0	483.366	4.508	1	5		JJBFRN
COc1cc(OC(C)(C)COC(C)=O)c(COC(C)=O)c2c1c(=O)c1cc3ccccc3cc1n2C	ZINC000040862648	563150430	/nfs/dbraw/zinc/15/04/30/563150430.db2.gz	MWYUYGRAGPSCNY-UHFFFAOYSA-N	0	0	491.540	4.637	1	5		JJBFRN
CN(CC(=O)Nc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)c1ccc(-c2ccccc2)cc1	ZINC000040919103	563156569	/nfs/dbraw/zinc/15/65/69/563156569.db2.gz	XQUKOEMEWVXVDO-UHFFFAOYSA-N	0	0	472.545	4.963	1	5		JJBFRN
COc1cc([N+](=O)[O-])ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1	ZINC000045291122	563184915	/nfs/dbraw/zinc/18/49/15/563184915.db2.gz	BCCAOEMMLTWKQG-UHFFFAOYSA-N	0	0	477.930	4.716	1	5		JJBFRN
O=C1c2ccccc2[C@@](OCCCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000059152182	563208882	/nfs/dbraw/zinc/20/88/82/563208882.db2.gz	GLFIMTCZHOPZNZ-DEOSSOPVSA-N	0	0	452.894	4.504	1	5		JJBFRN
O=[N+]([O-])c1ccc(S(=O)(=O)n2c3ccc(Br)cc3c3nc4ccccc4nc32)cc1	ZINC000001860793	562923601	/nfs/dbraw/zinc/92/36/01/562923601.db2.gz	VRCCRKAOXNHONY-UHFFFAOYSA-N	0	0	483.303	4.645	1	5		JJBFRN
C[C@](O)(COc1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000006733290	562938292	/nfs/dbraw/zinc/93/82/92/562938292.db2.gz	JLXWDSZBWVTJAX-INIZCTEOSA-N	0	0	453.200	4.689	1	5		JJBFRN
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3cccc(Cl)c3Cl)c([N+](=O)[O-])c2)CC1	ZINC000013470549	562965378	/nfs/dbraw/zinc/96/53/78/562965378.db2.gz	LNUHEJIWTOBAQF-SOFGYWHQSA-N	0	0	480.373	4.757	1	5		JJBFRN
Nc1nc(N)c(-c2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)c(COCc2ccccc2)n1	ZINC000013686047	562984461	/nfs/dbraw/zinc/98/44/61/562984461.db2.gz	ZYAZVTWKLXIJIM-UHFFFAOYSA-N	0	0	456.506	4.545	1	5		JJBFRN
Cc1cccc(CNc2ccc([C@@H](CC(N)=O)NC(=O)Cc3cccc4ccccc43)cc2[N+](=O)[O-])c1	ZINC000013878870	563004106	/nfs/dbraw/zinc/00/41/06/563004106.db2.gz	DMXWATZDMKRBBW-AREMUKBSSA-N	0	0	496.567	4.944	3	5		JJBFRN
Cn1cncc1CN1CC[C@@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@H]1c1ccccc1	ZINC000028713120	563077248	/nfs/dbraw/zinc/07/72/48/563077248.db2.gz	KIDWWVDWSSWKTP-NNWRFLSQSA-N	0	0	455.356	4.559	1	5		JJBFRN
Cc1ccc2c(Cc3nn4c(CN5CCOCC5)c(-c5ccc([N+](=O)[O-])cc5)nc4s3)coc2c1	ZINC000040949317	563159142	/nfs/dbraw/zinc/15/91/42/563159142.db2.gz	IZFGNDCPEXYBBY-UHFFFAOYSA-N	0	0	489.557	4.844	1	5		JJBFRN
COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5CO)c4)cc3c2cc1OC	ZINC000045284301	563183645	/nfs/dbraw/zinc/18/36/45/563183645.db2.gz	BAUTZWGIVLAQTR-UHFFFAOYSA-N	0	0	453.502	4.680	1	5		JJBFRN
CC(C)CCCCCCCCC[C@@H](C)C(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000015261732	717111161	/nfs/dbraw/zinc/11/11/61/717111161.db2.gz	SKOJWJADWCAPSY-FGZHOGPDSA-O	0	0	482.619	4.533	1	5		JJBFRN
CCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000169627579	717156822	/nfs/dbraw/zinc/15/68/22/717156822.db2.gz	SUCJIOBGMPMVBJ-MZMPXXGTSA-O	0	0	480.603	4.598	1	5		JJBFRN
COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@H]3CCCC[N+]31[O-])OC(=O)CCc1ccc(O)c-2c1	ZINC000238768048	717163055	/nfs/dbraw/zinc/16/30/55/717163055.db2.gz	XRYMTQDIRHRXRS-SLXXSRGGSA-N	0	0	453.535	4.636	1	5		JJBFRN
Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nn2C[C@H]2CC(c3cccc([N+](=O)[O-])c3)=NO2)cc1	ZINC000012477154	562960186	/nfs/dbraw/zinc/96/01/86/562960186.db2.gz	QSUJIBIJWFKIBQ-XMMPIXPASA-N	0	0	495.539	4.890	3	5		JJBFRN
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]	ZINC000013560030	562975185	/nfs/dbraw/zinc/97/51/85/562975185.db2.gz	FCHAXEBXQFKFLY-UHFFFAOYSA-N	0	0	456.908	4.584	1	5		JJBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccc(OC(F)(F)F)cc2)cc1	ZINC000013584449	562976227	/nfs/dbraw/zinc/97/62/27/562976227.db2.gz	CPZFZLXENRAFKL-UHFFFAOYSA-N	0	0	461.425	4.974	1	5		JJBFRN
CN1C(=O)N([C@H](CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C(=O)C1(C)C	ZINC000013587508	562977195	/nfs/dbraw/zinc/97/71/95/562977195.db2.gz	OOFPNOMLOCGMBW-HSZRJFAPSA-N	0	0	488.544	4.710	1	5		JJBFRN
O=[N+]([O-])c1ccccc1S(=O)(=O)n1c2cc(Cl)c(Cl)cc2nc1CCc1ccccn1	ZINC000026506047	563029450	/nfs/dbraw/zinc/02/94/50/563029450.db2.gz	URJIWHHBRVXSAJ-UHFFFAOYSA-N	0	0	477.329	4.669	1	5		JJBFRN
CCC(=O)O[C@@H]1C(=O)c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c32)OC1(C)C	ZINC000026832408	563036373	/nfs/dbraw/zinc/03/63/73/563036373.db2.gz	QNJQCBFDAHSUMR-AREMUKBSSA-N	0	0	459.498	4.529	1	5		JJBFRN
O=[N+]([O-])c1cc2c(cc1N1CCN(c3ccccn3)CC1)ncnc2NCCc1ccc(Cl)cc1	ZINC000027632620	563047717	/nfs/dbraw/zinc/04/77/17/563047717.db2.gz	JEZBVICHWOJBFB-UHFFFAOYSA-N	0	0	489.967	4.568	1	5		JJBFRN
O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@](O)(CSc1ccccc1)C(F)(F)F	ZINC000028022638	563055310	/nfs/dbraw/zinc/05/53/10/563055310.db2.gz	YPKTXZIHCJRSNJ-OAHLLOKOSA-N	0	0	454.348	4.638	1	5		JJBFRN
CC(C)OCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@@H](CO)C5)C(=O)NC3	ZINC000028819515	563080375	/nfs/dbraw/zinc/08/03/75/563080375.db2.gz	GMBNHFLNVFGDOH-KRWDZBQOSA-N	0	0	453.542	4.693	1	5		JJBFRN
O=C1NCc2c1c1c3cc(Br)ccc3n3c1c1c2c2ccccc2n1C[C@H](CO)C3	ZINC000028819528	563080452	/nfs/dbraw/zinc/08/04/52/563080452.db2.gz	YBEODDCUCSWRHI-LBPRGKRZSA-N	0	0	460.331	4.530	1	5		JJBFRN
O=C1NCc2c1c1c3cc(/C=C/Cn4ccnc4)ccc3n3c1c1c2c2ccccc2n1C[C@H](CO)C3	ZINC000028819599	563080561	/nfs/dbraw/zinc/08/05/61/563080561.db2.gz	OFYGMIJOYCZKPM-RTLBZRNLSA-N	0	0	487.563	4.678	1	5		JJBFRN
COC(=O)CCc1cc2c(cc1OC)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2	ZINC000029125855	563094935	/nfs/dbraw/zinc/09/49/35/563094935.db2.gz	YSIGYOAWMHUBHA-UHFFFAOYSA-N	0	0	477.473	4.694	1	5		JJBFRN
CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)c1nc(-c2ccccc2)c[nH]1	ZINC000040394288	563138658	/nfs/dbraw/zinc/13/86/58/563138658.db2.gz	JAAMXBCUFMLBAV-FQEVSTJZSA-N	0	0	488.541	4.683	1	5		JJBFRN
COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccc(CCO)cc5)c4)cc3c2cc1OC	ZINC000045256335	563182713	/nfs/dbraw/zinc/18/27/13/563182713.db2.gz	DIVNIHJWNGYGEI-UHFFFAOYSA-N	0	0	467.529	4.723	1	5		JJBFRN
COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5CCO)c4)cc3c2cc1OC	ZINC000045316771	563187539	/nfs/dbraw/zinc/18/75/39/563187539.db2.gz	HHLKACXFOZWRPH-UHFFFAOYSA-N	0	0	467.529	4.723	1	5		JJBFRN
C[C@]12CC[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12	ZINC000049802949	563204067	/nfs/dbraw/zinc/20/40/67/563204067.db2.gz	ZOEDGMRTDBKTTK-RACKXPAOSA-N	0	0	452.551	4.952	1	5		JJBFRN
O=c1[nH]nc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)n1C1CCCCC1	ZINC000001860811	562923608	/nfs/dbraw/zinc/92/36/08/562923608.db2.gz	BYBLYGQFUXYQTB-UHFFFAOYSA-N	0	0	477.366	4.939	1	5		JJBFRN
Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NC3CCCCCC3)c([N+](=O)[O-])c2)c1	ZINC000013878848	563004119	/nfs/dbraw/zinc/00/41/19/563004119.db2.gz	LDDOBEKETUTSAK-QFIPXVFZSA-N	0	0	452.555	4.693	3	5		JJBFRN
NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	ZINC000013878925	563004141	/nfs/dbraw/zinc/00/41/41/563004141.db2.gz	ATDUBCKOULIBLB-VWLOTQADSA-N	0	0	482.540	4.636	3	5		JJBFRN
C[C@@H](n1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000028951844	563087309	/nfs/dbraw/zinc/08/73/09/563087309.db2.gz	MDPZQQLBGOWNCB-PUAOIOHZSA-N	0	0	490.470	4.630	1	5		JJBFRN
Cc1ccc(S(=O)(=O)Cc2nc3ccc([N+](=O)[O-])cc3c(Nc3ccc(F)cc3)n2)cc1	ZINC000045284367	563183640	/nfs/dbraw/zinc/18/36/40/563183640.db2.gz	PUCACAXGMYEYPJ-UHFFFAOYSA-N	0	0	452.467	4.703	1	5		JJBFRN
O=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1	ZINC000049037237	563199150	/nfs/dbraw/zinc/19/91/50/563199150.db2.gz	SEYDIFILHSTROH-WTDSWWLTSA-N	0	0	469.379	4.915	1	5		JJBFRN
COc1ccc(NC(=S)NC(=O)c2ccc3c(c2)Sc2ccccc2O3)c([N+](=O)[O-])c1	ZINC000005596944	562934491	/nfs/dbraw/zinc/93/44/91/562934491.db2.gz	WQOBBGURQULTDJ-UHFFFAOYSA-N	0	0	453.501	4.987	1	5		JJBFRN
O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000026651389	563032203	/nfs/dbraw/zinc/03/22/03/563032203.db2.gz	MEEISWNAMXLFNM-VHEBQXMUSA-N	0	0	492.757	4.754	1	5		JJBFRN
CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1cccc([N+](=O)[O-])c1	ZINC000026744424	563034838	/nfs/dbraw/zinc/03/48/38/563034838.db2.gz	QAKBQPAKGBKNHH-ALZDYVSSSA-N	0	0	463.578	4.876	1	5		JJBFRN
COc1cc2c(cc1OCCNC(=O)c1cccc3cc4ccccc4nc31)N=C[C@@H]1CCCN1C2=O	ZINC000028372723	563062500	/nfs/dbraw/zinc/06/25/00/563062500.db2.gz	MEVICIBVAINNRK-FQEVSTJZSA-N	0	0	494.551	4.526	1	5		JJBFRN
Cn1cnc(CN2CC[C@@H](c3ccccc3Br)[C@H]([N+](=O)[O-])[C@H]2c2ccccc2)c1	ZINC000028713119	563077245	/nfs/dbraw/zinc/07/72/45/563077245.db2.gz	MHDZBYOWPSWLSX-NNWRFLSQSA-N	0	0	455.356	4.559	1	5		JJBFRN
CC(C)OCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@H](CO)C5)C(=O)NC3	ZINC000028819517	563080527	/nfs/dbraw/zinc/08/05/27/563080527.db2.gz	GMBNHFLNVFGDOH-QGZVFWFLSA-N	0	0	453.542	4.693	1	5		JJBFRN
CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1	ZINC000034875662	563117270	/nfs/dbraw/zinc/11/72/70/563117270.db2.gz	ZHFXMKLWVVBJRC-UHFFFAOYSA-N	0	0	460.918	4.558	1	5		JJBFRN
COc1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O	ZINC000040602054	563146875	/nfs/dbraw/zinc/14/68/75/563146875.db2.gz	MRQDKVAFRFHRBV-IEXUWNMDSA-N	0	0	498.377	4.934	1	5		JJBFRN
COc1ccc([N+](=O)[O-])c([C@@H]2c3cc(OC)c(OC)cc3CCN2CCOc2ccccc2)c1	ZINC000040891836	563153181	/nfs/dbraw/zinc/15/31/81/563153181.db2.gz	XUURCLJGCPKDLG-SANMLTNESA-N	0	0	464.518	4.647	1	5		JJBFRN
O=c1c2ccccc2nc2c3c(ncn12)nc(-c1ccc([N+](=O)[O-])cc1)cc3-c1ccc([N+](=O)[O-])cc1	ZINC000045357652	563192623	/nfs/dbraw/zinc/19/26/23/563192623.db2.gz	WJCRFEZVOXZJOO-UHFFFAOYSA-N	0	0	490.435	4.941	1	5		JJBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[C@H](C)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049088498	563201720	/nfs/dbraw/zinc/20/17/20/563201720.db2.gz	HAAYACSSCTVICJ-UPCLLVRISA-N	0	0	464.518	4.740	1	5		JJBFRN
CC(C)(C)c1cc(C(=O)Cn2c3ccc([N+](=O)[O-])cc3nc2NCCCO)cc(C(C)(C)C)c1O	ZINC000053298534	563205747	/nfs/dbraw/zinc/20/57/47/563205747.db2.gz	OFCRRQTVAKGWOA-UHFFFAOYSA-N	0	0	482.581	4.922	1	5		JJBFRN
CCCCCC[C@@H](C(=O)[O-])C(=O)[N@+](C)(CCC)C(=O)N1CCC[C@H]1COCc1ccccc1	ZINC000306122856	717181896	/nfs/dbraw/zinc/18/18/96/717181896.db2.gz	ZQRGENMBSOCUBG-JWZKTCGFSA-O	0	0	461.623	4.842	2	5		JJBFRN
Nc1nc(N)c(-c2ccc(NCc3ccc([N+](=O)[O-])cc3)cc2)c(COCc2ccccc2)n1	ZINC000013685982	562984392	/nfs/dbraw/zinc/98/43/92/562984392.db2.gz	MOFWLTYYTPWVCA-UHFFFAOYSA-N	0	0	456.506	4.545	1	5		JJBFRN
O=[N+]([O-])[C@@H]1[C@@H](c2cccnc2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br	ZINC000028713117	563077251	/nfs/dbraw/zinc/07/72/51/563077251.db2.gz	OSNQDOFNTGZEMD-NNWRFLSQSA-N	0	0	453.340	4.615	1	5		JJBFRN
Cc1nccn1-c1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(C)c1[N+](=O)[O-]	ZINC000028821415	563080656	/nfs/dbraw/zinc/08/06/56/563080656.db2.gz	QBFBGJYAIVNGJP-UHFFFAOYSA-N	0	0	460.338	4.837	1	5		JJBFRN
CCOCCCNC(=O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCCCC1	ZINC000035403638	563120156	/nfs/dbraw/zinc/12/01/56/563120156.db2.gz	FKQDZWWSERMFKG-UHFFFAOYSA-N	0	0	488.972	4.647	1	5		JJBFRN
CC(C)CCCCCCCCC[C@@H](C)C(=O)OC[C@@H](O)CO[P@@](=O)([O-])CC[N+](C)(C)C	ZINC000040916022	563155559	/nfs/dbraw/zinc/15/55/59/563155559.db2.gz	XZVWVQIWDKJIQE-FGZHOGPDSA-O	0	0	466.620	4.602	1	5		JJBFRN
O=[N+]([O-])c1ccc(-c2nc3sc(Cc4noc5ccccc54)nn3c2Br)cc1	ZINC000043118465	563167201	/nfs/dbraw/zinc/16/72/01/563167201.db2.gz	KGYQFBQFYIYKPS-UHFFFAOYSA-N	0	0	456.281	4.861	1	5		JJBFRN
COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(-c3ccc([N+](=O)[O-])cc3)c2c1	ZINC000043120082	563167361	/nfs/dbraw/zinc/16/73/61/563167361.db2.gz	KORHSVLODADIEU-UHFFFAOYSA-N	0	0	462.458	4.804	1	5		JJBFRN
COc1cc2ncc3c(N)nc(-c4cncc(Nc5cccc(CO)c5)c4)cc3c2cc1OC	ZINC000045259237	563183042	/nfs/dbraw/zinc/18/30/42/563183042.db2.gz	FFWNZIAZKHNJHQ-UHFFFAOYSA-N	0	0	453.502	4.680	1	5		JJBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3Cl)cc1)C2	ZINC000045260890	563183267	/nfs/dbraw/zinc/18/32/67/563183267.db2.gz	AFVACAZNAUREGB-HNNXBMFYSA-N	0	0	469.803	4.988	1	5		JJBFRN
COc1cc2oc3cc(OC)c(OC)c(C=CC(C)(C)O)c3c(=O)c2c(O)c1CC=C(C)C	ZINC000095913676	560056443	/nfs/dbraw/zinc/05/64/43/560056443.db2.gz	SPRXFHBMQQEVDG-KHPPLWFESA-N	0	0	454.519	4.970	1	5	biogenic,in-vitro	JJBFRN
COCOC(=O)Cc1cccc2c(=O)c([N+](=O)[O-])c(-c3ccccc3OCc3ccccc3)oc12	ZINC000013526456	562971512	/nfs/dbraw/zinc/97/15/12/562971512.db2.gz	URDMEYJCONGETP-UHFFFAOYSA-N	0	0	475.453	4.637	1	5		JJBFRN
O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc([N+](=O)[O-])ccc32)CC1	ZINC000013538359	562972910	/nfs/dbraw/zinc/97/29/10/562972910.db2.gz	HNFOSLHDXLGYAL-UHFFFAOYSA-N	0	0	470.489	4.684	1	5		JJBFRN
CCC(CC)Nc1ccc([C@@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-]	ZINC000015936219	563012034	/nfs/dbraw/zinc/01/20/34/563012034.db2.gz	WGMMQVSUTZGMCC-HSZRJFAPSA-N	0	0	462.550	4.624	3	5		JJBFRN
O=[N+]([O-])c1cccc(S(=O)(=O)n2c3cc(Cl)c(Cl)cc3nc2CCc2ccccn2)c1	ZINC000026643176	563031667	/nfs/dbraw/zinc/03/16/67/563031667.db2.gz	VCOXVMRECHQJJH-UHFFFAOYSA-N	0	0	477.329	4.669	1	5		JJBFRN
CC[C@H](C)[C@@H](/C=C/c1ccccc1)NC(=O)[C@@H]1CCCCN1CC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000026737325	563034526	/nfs/dbraw/zinc/03/45/26/563034526.db2.gz	BTQNZEKXLKFOAR-ONVFUIMQSA-N	0	0	463.578	4.876	1	5		JJBFRN
O=C1NCc2c1c1c3cc(/C=C/Cn4ccnc4)ccc3n3c1c1c2c2ccccc2n1C[C@@H](CO)C3	ZINC000028819597	563080478	/nfs/dbraw/zinc/08/04/78/563080478.db2.gz	OFYGMIJOYCZKPM-GNAXCBTBSA-N	0	0	487.563	4.678	1	5		JJBFRN
CN1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@]2(CCc3c4ccccc4[nH]c3C2=O)[C@@]12c1ccccc1NC2=O	ZINC000040403110	563139716	/nfs/dbraw/zinc/13/97/16/563139716.db2.gz	ZJOAVGUYGVLFTO-GJDOKZOISA-N	0	0	492.535	4.768	1	5		JJBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(Cl)c3)cc1)C2	ZINC000045283674	563183468	/nfs/dbraw/zinc/18/34/68/563183468.db2.gz	KUQIPPQJWHFFFR-HNNXBMFYSA-N	0	0	469.803	4.988	1	5		JJBFRN
O=[N+]([O-])c1ccc(-c2nn3c(COc4ccc(Cl)cc4Cl)nnc3s2)c([N+](=O)[O-])c1	ZINC000049070705	563201227	/nfs/dbraw/zinc/20/12/27/563201227.db2.gz	FKNWPBVODUMBPZ-UHFFFAOYSA-N	0	0	467.250	4.555	1	5		JJBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049784127	563203658	/nfs/dbraw/zinc/20/36/58/563203658.db2.gz	NGROOZMESKWZQC-DEOSSOPVSA-N	0	0	464.518	4.569	1	5		JJBFRN
CC(C)(C)c1cc(C(=O)Cn2c3cc([N+](=O)[O-])ccc3nc2NCCCO)cc(C(C)(C)C)c1O	ZINC000053229348	563205232	/nfs/dbraw/zinc/20/52/32/563205232.db2.gz	ZTYGXGANQAEXEB-UHFFFAOYSA-N	0	0	482.581	4.922	1	5		JJBFRN
O=C1Nc2ccc(F)cc2C1(c1c[nH]c2ccc([N+](=O)[O-])cc21)c1c[nH]c2ccc([N+](=O)[O-])cc21	ZINC000058575491	563207653	/nfs/dbraw/zinc/20/76/53/563207653.db2.gz	MIXAGFQJHAMJRU-UHFFFAOYSA-N	0	0	471.404	4.891	1	5		JJBFRN
CC(C)CCNC(=O)c1ccc(CNC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1	ZINC000001862854	562923828	/nfs/dbraw/zinc/92/38/28/562923828.db2.gz	SPIIAAPSHZTYFB-WYMLVPIESA-N	0	0	461.518	4.960	1	5		JJBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2	ZINC000003941441	562930406	/nfs/dbraw/zinc/93/04/06/562930406.db2.gz	OASYWNFOHKQIGI-SVBPBHIXSA-N	0	0	489.524	4.560	1	5		JJBFRN
O=C([C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1)N1CCOC1=O	ZINC000008801908	562954927	/nfs/dbraw/zinc/95/49/27/562954927.db2.gz	YLELNCIKEMWFDR-FYYLOGMGSA-N	0	0	490.903	4.604	3	5	aggregator	JJBFRN
O=C1CCCC(=O)N1[C@@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587487	562977197	/nfs/dbraw/zinc/97/71/97/562977197.db2.gz	AEUWFKJIAOJSNW-QHCPKHFHSA-N	0	0	459.502	4.576	1	5		JJBFRN
Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(NC3CCCCCC3)c([N+](=O)[O-])c2)c1	ZINC000013878849	563004149	/nfs/dbraw/zinc/00/41/49/563004149.db2.gz	LDDOBEKETUTSAK-JOCHJYFZSA-N	0	0	452.555	4.693	3	5		JJBFRN
COCCn1c2ccc(NC(=O)NC(C)(C)C)cc2nc1SCc1cc([N+](=O)[O-])ccc1OC	ZINC000028524806	563067305	/nfs/dbraw/zinc/06/73/05/563067305.db2.gz	YSOJOINIAQPRFU-UHFFFAOYSA-N	0	0	487.582	4.812	1	5		JJBFRN
CCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000028757997	563077941	/nfs/dbraw/zinc/07/79/41/563077941.db2.gz	YCHVCMSUKVFUIE-UHFFFAOYSA-N	0	0	481.516	4.543	1	5		JJBFRN
C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCO[N+](=O)[O-]	ZINC000029123204	563094198	/nfs/dbraw/zinc/09/41/98/563094198.db2.gz	RTDNCALXOFDBAO-NRFANRHFSA-O	0	0	461.620	4.749	1	5		JJBFRN
CCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1)C(=O)c1cccc([N+](=O)[O-])c1	ZINC000035143073	563119321	/nfs/dbraw/zinc/11/93/21/563119321.db2.gz	AENOUHZYGMXKPR-UHFFFAOYSA-N	0	0	477.565	4.877	1	5		JJBFRN
C[C@](O)(CSc1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000035259889	563119617	/nfs/dbraw/zinc/11/96/17/563119617.db2.gz	QHSRUIJOZMMVGW-INIZCTEOSA-N	0	0	479.274	4.858	1	5		JJBFRN
O=C1Nc2ccccc2C1(c1c[nH]c2ccc([N+](=O)[O-])cc21)c1c[nH]c2ccc([N+](=O)[O-])cc21	ZINC000035984876	563121676	/nfs/dbraw/zinc/12/16/76/563121676.db2.gz	GRRKHMNOXCZQQV-UHFFFAOYSA-N	0	0	453.414	4.752	1	5		JJBFRN
COc1cc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc(OC)c1OC	ZINC000040864207	563150772	/nfs/dbraw/zinc/15/07/72/563150772.db2.gz	FCYDUGAZFOYVOQ-UHFFFAOYSA-N	0	0	477.433	4.883	1	5		JJBFRN
O=c1c2ccccc2oc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)cc(O)c12	ZINC000040891539	563152996	/nfs/dbraw/zinc/15/29/96/563152996.db2.gz	WQRZYYVUELXYCN-UHFFFAOYSA-N	0	0	464.949	4.896	1	5		JJBFRN
O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000040891832	563153189	/nfs/dbraw/zinc/15/31/89/563153189.db2.gz	WHFANIIIOIBVGA-UHFFFAOYSA-N	0	0	485.891	4.751	1	5		JJBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049112544	563202492	/nfs/dbraw/zinc/20/24/92/563202492.db2.gz	WIRHBSQCWOVAMI-RUZDIDTESA-N	0	0	494.544	4.577	1	5		JJBFRN
CCCCCC[C@H](C(=O)[O-])C(=O)[N@+](C)(CCC)C(=O)N1CCC[C@H]1COCc1ccccc1	ZINC000306122857	717181774	/nfs/dbraw/zinc/18/17/74/717181774.db2.gz	ZQRGENMBSOCUBG-LXWOLXCRSA-O	0	0	461.623	4.842	2	5		JJBFRN
[NH3+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5cc6ccc7ccccc7c6cc5oc2c34)C1	ZINC000001658937	562922886	/nfs/dbraw/zinc/92/28/86/562922886.db2.gz	QYQUMHWYIJBNPE-MRXNPFEDSA-N	0	0	481.483	4.880	1	5		JJBFRN
NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	ZINC000013878924	563004117	/nfs/dbraw/zinc/00/41/17/563004117.db2.gz	ATDUBCKOULIBLB-RUZDIDTESA-N	0	0	482.540	4.636	3	5		JJBFRN
CCC(CC)Nc1ccc([C@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-]	ZINC000015936220	563012024	/nfs/dbraw/zinc/01/20/24/563012024.db2.gz	WGMMQVSUTZGMCC-QHCPKHFHSA-N	0	0	462.550	4.624	3	5		JJBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2	ZINC000026474747	563028012	/nfs/dbraw/zinc/02/80/12/563028012.db2.gz	OASYWNFOHKQIGI-KAYWLYCHSA-N	0	0	489.524	4.560	1	5		JJBFRN
CC(=O)O[C@@H]1c2c(ccc3c(=O)c4cc5ccccc5cc4n(C)c32)OC(C)(C)[C@@H]1OC(C)=O	ZINC000026831840	563036293	/nfs/dbraw/zinc/03/62/93/563036293.db2.gz	ZBSTVYKHXBQJAU-CLJLJLNGSA-N	0	0	459.498	4.552	1	5		JJBFRN
CCCC(=O)O[C@@H]1[C@H](O)c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c32)OC1(C)C	ZINC000026831994	563036392	/nfs/dbraw/zinc/03/63/92/563036392.db2.gz	LGMFSDGDFKMBNN-KAYWLYCHSA-N	0	0	475.541	4.770	1	5		JJBFRN
O=C1NCc2c1c1c3cc(Br)ccc3n3c1c1c2c2ccccc2n1C[C@@H](CO)C3	ZINC000028819526	563080459	/nfs/dbraw/zinc/08/04/59/563080459.db2.gz	YBEODDCUCSWRHI-GFCCVEGCSA-N	0	0	460.331	4.530	1	5		JJBFRN
CCOC(=O)c1coc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc32)n1	ZINC000029235504	563099221	/nfs/dbraw/zinc/09/92/21/563099221.db2.gz	MPFYIOVBNROYFL-NRFANRHFSA-N	0	0	459.458	4.627	1	5		JJBFRN
O=c1[nH]c2ccc(S(=O)(=O)NCC(c3ccccc3)c3ccccc3)cc2c2ccccc21	ZINC000029413846	563103456	/nfs/dbraw/zinc/10/34/56/563103456.db2.gz	YBVDORDETBLWBN-UHFFFAOYSA-N	0	0	454.551	4.792	1	5		JJBFRN
CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000034891813	563117359	/nfs/dbraw/zinc/11/73/59/563117359.db2.gz	VJPWMKBQLPVWFS-KRWDZBQOSA-N	0	0	466.865	4.622	1	5		JJBFRN
Cn1cncc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc([N+](=O)[O-])cc1	ZINC000040409058	563140437	/nfs/dbraw/zinc/14/04/37/563140437.db2.gz	TYNWPOCZDGESRZ-RUZDIDTESA-N	0	0	470.441	4.934	1	5		JJBFRN
C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@H](COCc1ccccc1)OCc1cccc2ccccc21	ZINC000040916968	563155674	/nfs/dbraw/zinc/15/56/74/563155674.db2.gz	RZIBNWWSXBUXJC-VWLOTQADSA-O	0	0	488.541	4.782	1	5		JJBFRN
CN(C)c1cc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c2cc1[N+](=O)[O-]	ZINC000045259361	563183027	/nfs/dbraw/zinc/18/30/27/563183027.db2.gz	SYRXTNREYFFYSX-LFYBBSHMSA-N	0	0	461.453	4.706	1	5		JJBFRN
NC(=O)c1cc2nc(NCc3ccccc3Cl)n([C@H]3CCc4ccccc43)c2c([N+](=O)[O-])c1	ZINC000049032451	563197885	/nfs/dbraw/zinc/19/78/85/563197885.db2.gz	IPYUOZIIUJIOQK-FQEVSTJZSA-N	0	0	461.909	4.845	1	5		JJBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCc2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049112543	563202468	/nfs/dbraw/zinc/20/24/68/563202468.db2.gz	WIRHBSQCWOVAMI-VWLOTQADSA-N	0	0	494.544	4.577	1	5		JJBFRN
O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000012477134	562960188	/nfs/dbraw/zinc/96/01/88/562960188.db2.gz	WVGSMUFQJJLEMW-FQEVSTJZSA-N	0	0	487.541	4.643	3	5		JJBFRN
COc1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CC(=O)N2Cc2cccnc2)cc1	ZINC000013521565	562971042	/nfs/dbraw/zinc/97/10/42/562971042.db2.gz	SGISYNKRKGFZQU-ZTCOLXNVSA-N	0	0	496.361	4.755	1	5		JJBFRN
O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ccc([N+](=O)[O-])cc32)CC1	ZINC000013538343	562972911	/nfs/dbraw/zinc/97/29/11/562972911.db2.gz	CJDWXZXUHOXUIP-UHFFFAOYSA-N	0	0	470.489	4.684	1	5		JJBFRN
O=C1CCCC(=O)N1[C@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587488	562977199	/nfs/dbraw/zinc/97/71/99/562977199.db2.gz	AEUWFKJIAOJSNW-HSZRJFAPSA-N	0	0	459.502	4.576	1	5		JJBFRN
NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1	ZINC000013878906	563004147	/nfs/dbraw/zinc/00/41/47/563004147.db2.gz	FZSYFVQDMPATJI-XMMPIXPASA-N	0	0	474.561	4.768	3	5		JJBFRN
O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@](O)(CSc1ccccc1)C(F)(F)F	ZINC000028022633	563055305	/nfs/dbraw/zinc/05/53/05/563055305.db2.gz	YPKTXZIHCJRSNJ-HNNXBMFYSA-N	0	0	454.348	4.638	1	5		JJBFRN
C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCc1ccc(I)cc1	ZINC000028572542	563071360	/nfs/dbraw/zinc/07/13/60/563071360.db2.gz	PVDIJHRPPDFNDO-UHFFFAOYSA-O	0	0	484.335	4.624	1	5		JJBFRN
O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1)c1cccc2ccccc21	ZINC000029230220	563099020	/nfs/dbraw/zinc/09/90/20/563099020.db2.gz	RSPAJTRUGCCBJD-VWLOTQADSA-N	0	0	454.482	4.833	1	5		JJBFRN
CCCCN(CCCC)S(=O)(=O)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1	ZINC000029482053	563105334	/nfs/dbraw/zinc/10/53/34/563105334.db2.gz	JRKLIHUNLPVTRI-UHFFFAOYSA-N	0	0	458.581	4.720	1	5		JJBFRN
Cn1cncc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc([N+](=O)[O-])cc1	ZINC000040409054	563140459	/nfs/dbraw/zinc/14/04/59/563140459.db2.gz	TYNWPOCZDGESRZ-VWLOTQADSA-N	0	0	470.441	4.934	1	5		JJBFRN
CN(CC(=O)Nc1ccc(N2CCSCC2)c([N+](=O)[O-])c1)C(=O)c1ccc(-c2ccccc2)cc1	ZINC000040412193	563140981	/nfs/dbraw/zinc/14/09/81/563140981.db2.gz	TUYNZLREPSCMCV-UHFFFAOYSA-N	0	0	490.585	4.526	1	5		JJBFRN
O=[N+]([O-])c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1	ZINC000040860709	563150014	/nfs/dbraw/zinc/15/00/14/563150014.db2.gz	GUMBZKISKUIHJB-UHFFFAOYSA-N	0	0	471.308	4.668	1	5	in-vivo	JJBFRN
CCOC(=O)N=C1NC(=NC(=O)OCC)N(OCc2cccc3c4ccccc4ccc23)C(C)(C)N1	ZINC000045229405	563180817	/nfs/dbraw/zinc/18/08/17/563180817.db2.gz	VCWJEQXIHNXLQA-UHFFFAOYSA-N	0	0	491.548	4.681	1	5		JJBFRN
NC(=S)N1N=C(c2ccc(Br)c(Br)c2)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000053313879	563205877	/nfs/dbraw/zinc/20/58/77/563205877.db2.gz	VUIGVGSVNFDIKW-HNNXBMFYSA-N	0	0	484.173	4.515	1	5		JJBFRN
[O-][N+]12CCC[C@]3(O)CCCCCC[C@@H]4CCN5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4	ZINC000040392376	717127123	/nfs/dbraw/zinc/12/71/23/717127123.db2.gz	YGVDXBJSMGJURA-SSLKDGFCSA-N	0	0	494.717	4.578	1	5		JJBFRN
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)CC1	ZINC000013814844	562996252	/nfs/dbraw/zinc/99/62/52/562996252.db2.gz	VQVVXSALLAVZRC-XVNBXDOJSA-N	0	0	480.373	4.757	1	5		JJBFRN
NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1	ZINC000015937531	563012438	/nfs/dbraw/zinc/01/24/38/563012438.db2.gz	FILSDAAUMOPZHF-OAQYLSRUSA-N	0	0	472.973	4.658	3	5		JJBFRN
NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1	ZINC000015937533	563012498	/nfs/dbraw/zinc/01/24/98/563012498.db2.gz	FILSDAAUMOPZHF-NRFANRHFSA-N	0	0	472.973	4.658	3	5		JJBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC)[C@@H](OC(C)=O)C(C)(C)O2	ZINC000026838065	563036669	/nfs/dbraw/zinc/03/66/69/563036669.db2.gz	SFHPWSCEUALLFI-CLJLJLNGSA-N	0	0	461.514	4.644	1	5		JJBFRN
CCSc1nc2cc(S(=O)(=O)NCc3ccc([N+](=O)[O-])cc3)ccc2n1Cc1ccccc1	ZINC000028348717	563060915	/nfs/dbraw/zinc/06/09/15/563060915.db2.gz	VJXQHGIFZAOUNI-UHFFFAOYSA-N	0	0	482.587	4.583	1	5		JJBFRN
COc1cc2c(cc1CC(C)(C)O)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2	ZINC000029125794	563094940	/nfs/dbraw/zinc/09/49/40/563094940.db2.gz	CWSWWLGVJROEDF-UHFFFAOYSA-N	0	0	463.490	4.902	1	5		JJBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2	ZINC000034025571	563111809	/nfs/dbraw/zinc/11/18/09/563111809.db2.gz	OASYWNFOHKQIGI-RRPNLBNLSA-N	0	0	489.524	4.560	1	5		JJBFRN
C[C@@](O)(CSc1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000035259887	563119640	/nfs/dbraw/zinc/11/96/40/563119640.db2.gz	QHSRUIJOZMMVGW-MRXNPFEDSA-N	0	0	479.274	4.858	1	5		JJBFRN
COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2	ZINC000035936392	563121383	/nfs/dbraw/zinc/12/13/83/563121383.db2.gz	LINYHEJHSOEDOS-KAYWLYCHSA-N	0	0	489.524	4.560	1	5		JJBFRN
CC(=O)CCCCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1nc(-c2ccccc2)c[nH]1	ZINC000040407476	563140286	/nfs/dbraw/zinc/14/02/86/563140286.db2.gz	STLCEEKJWRBSOR-NRFANRHFSA-N	0	0	470.551	4.544	1	5		JJBFRN
C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@@H](COCc1ccccc1)OCc1cccc2ccccc21	ZINC000040916966	563155687	/nfs/dbraw/zinc/15/56/87/563155687.db2.gz	RZIBNWWSXBUXJC-RUZDIDTESA-O	0	0	488.541	4.782	1	5		JJBFRN
O=c1c2cc(Br)cc(Br)c2nc2c3c4c(sc3ncn12)CCCC4	ZINC000045351254	563191854	/nfs/dbraw/zinc/19/18/54/563191854.db2.gz	MXHFKZNQMBRDQS-UHFFFAOYSA-N	0	0	465.170	4.861	1	5		JJBFRN
[O-][N@+]12CCC[C@]3(O)CCCCCC[C@@H]4CCN5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4	ZINC000255284432	717171730	/nfs/dbraw/zinc/17/17/30/717171730.db2.gz	YGVDXBJSMGJURA-STHZOCRGSA-N	0	0	494.717	4.578	1	5		JJBFRN
C[C@@H]1CCC[C@@H](NC(=O)c2ccc(S(=O)(=O)c3ccccc3Cl)c([N+](=O)[O-])c2)[C@@H]1C	ZINC000005493638	524314522	/nfs/dbraw/zinc/31/45/22/524314522.db2.gz	WPRZEZBEIDYKAF-CKEIUWERSA-N	0	0	450.944	4.636	1	5		JJBFRN
COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4s3)c3ccc([N+](=O)[O-])cc3c2=O)c1	ZINC000001652625	562922503	/nfs/dbraw/zinc/92/25/03/562922503.db2.gz	XYXCBJUMSZFXAA-UHFFFAOYSA-N	0	0	474.498	4.775	1	5		JJBFRN
C[C@@H](NC(=O)[C@@H]1C[C@]1(C)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc2ccccc21	ZINC000005922613	562935773	/nfs/dbraw/zinc/93/57/73/562935773.db2.gz	QRKRSUULSMVREG-NBCYMOSYSA-N	0	0	477.473	4.717	1	5		JJBFRN
NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1	ZINC000013878907	563004126	/nfs/dbraw/zinc/00/41/26/563004126.db2.gz	FZSYFVQDMPATJI-DEOSSOPVSA-N	0	0	474.561	4.768	3	5		JJBFRN
O=C(CCC(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000022022796	563016770	/nfs/dbraw/zinc/01/67/70/563016770.db2.gz	ICDFGEKNUAADSO-UHFFFAOYSA-N	0	0	494.304	4.898	1	5		JJBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2	ZINC000026833980	563036440	/nfs/dbraw/zinc/03/64/40/563036440.db2.gz	OASYWNFOHKQIGI-SXOMAYOGSA-N	0	0	489.524	4.560	1	5		JJBFRN
COc1cc2c(cc1CCC(=O)N(C)C)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2	ZINC000029125795	563094941	/nfs/dbraw/zinc/09/49/41/563094941.db2.gz	AGRVZUBNGZHHLY-UHFFFAOYSA-N	0	0	490.516	4.609	1	5		JJBFRN
O=[N+]([O-])[C@@H]1[C@H](c2ccccn2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br	ZINC000040605939	563146869	/nfs/dbraw/zinc/14/68/69/563146869.db2.gz	PVCAQZRECZGBLR-NYVOZVTQSA-N	0	0	453.340	4.615	1	5		JJBFRN
CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3NCC3CCCCC3)CC2)c(F)c1	ZINC000040975616	563161945	/nfs/dbraw/zinc/16/19/45/563161945.db2.gz	UIUSFVAELMLMOX-UHFFFAOYSA-N	0	0	482.556	4.891	1	5		JJBFRN
O=C(N[C@H]1CCCc2ccccc21)[C@@H]1CCCN1C(=O)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1	ZINC000045202508	563178755	/nfs/dbraw/zinc/17/87/55/563178755.db2.gz	LWPJHJTWXVAWIW-DQEYMECFSA-N	0	0	485.540	4.766	1	5		JJBFRN
CCCCCC[C@H](C(=O)[O-])C(=O)[N@+](C)(CCC)C(=O)N1CCC[C@@H]1COCc1ccccc1	ZINC000306122855	717182005	/nfs/dbraw/zinc/18/20/05/717182005.db2.gz	ZQRGENMBSOCUBG-IWHLBADBSA-O	0	0	461.623	4.842	2	5		JJBFRN
O=C(Nc1nc(C2C3CC4CC(C3)CC2C4)cs1)c1cc2cc([N+](=O)[O-])ccc2oc1=O	ZINC000000973408	562919570	/nfs/dbraw/zinc/91/95/70/562919570.db2.gz	OSQSXKWUIQMJMV-UHFFFAOYSA-N	0	0	451.504	4.950	3	5		JJBFRN
[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5cc6ccc7ccccc7c6cc5oc2c34)C1	ZINC000001658938	562922879	/nfs/dbraw/zinc/92/28/79/562922879.db2.gz	QYQUMHWYIJBNPE-INIZCTEOSA-N	0	0	481.483	4.880	1	5		JJBFRN
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]	ZINC000013560021	562975177	/nfs/dbraw/zinc/97/51/77/562975177.db2.gz	VTMBYPHWZHZKKK-UHFFFAOYSA-N	0	0	456.908	4.584	1	5		JJBFRN
O=C(NCc1ccccc1)c1ccc(N2CCC3(CC(c4ccccc4)=NO3)CC2)c([N+](=O)[O-])c1	ZINC000015935304	563011957	/nfs/dbraw/zinc/01/19/57/563011957.db2.gz	VEEHCKAGORHMKI-UHFFFAOYSA-N	0	0	470.529	4.688	3	5		JJBFRN
CCOc1ccccc1-c1nnc(SCCCN2CCN(c3ccccc3[N+](=O)[O-])CC2)s1	ZINC000026024960	563022049	/nfs/dbraw/zinc/02/20/49/563022049.db2.gz	MYTGKUMUOJDSPE-UHFFFAOYSA-N	0	0	485.635	4.816	1	5		JJBFRN
O=[N+]([O-])c1ccc(S(=O)(=O)n2c3cc(Cl)c(Cl)cc3nc2CCc2ccccn2)cc1	ZINC000026505721	563029456	/nfs/dbraw/zinc/02/94/56/563029456.db2.gz	IMVARIHUTSJODK-UHFFFAOYSA-N	0	0	477.329	4.669	1	5		JJBFRN
CCC(=O)O[C@H]1C(=O)c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c32)OC1(C)C	ZINC000026832412	563036387	/nfs/dbraw/zinc/03/63/87/563036387.db2.gz	QNJQCBFDAHSUMR-SANMLTNESA-N	0	0	459.498	4.529	1	5		JJBFRN
CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000028760682	563078219	/nfs/dbraw/zinc/07/82/19/563078219.db2.gz	WNZVWTHHTNHQPE-UHFFFAOYSA-N	0	0	484.940	4.803	1	5		JJBFRN
CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn32)c1	ZINC000029124559	563094440	/nfs/dbraw/zinc/09/44/40/563094440.db2.gz	VYNPEVWYFCVEKU-UHFFFAOYSA-N	0	0	483.509	4.874	1	5		JJBFRN
COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)c(OC)c1	ZINC000045245322	563181595	/nfs/dbraw/zinc/18/15/95/563181595.db2.gz	CVFXBGIOWQDKLH-WUXMJOGZSA-N	0	0	460.446	4.518	1	5		JJBFRN
COc1cc(OC)cc(-c2nn(-c3ccc([N+](=O)[O-])cc3Cl)c(=S)n2C[C@H]2CCCO2)c1	ZINC000045323530	563188871	/nfs/dbraw/zinc/18/88/71/563188871.db2.gz	BOBRKUODFXTBIU-OAHLLOKOSA-N	0	0	476.942	4.828	1	5		JJBFRN
COc1cc(OC)cc(-c2nn(-c3ccc([N+](=O)[O-])cc3Cl)c(=S)n2C[C@@H]2CCCO2)c1	ZINC000045323528	563188921	/nfs/dbraw/zinc/18/89/21/563188921.db2.gz	BOBRKUODFXTBIU-HNNXBMFYSA-N	0	0	476.942	4.828	1	5		JJBFRN
O=C1c2ccccc2[C@@](OCCCCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000059151966	563208880	/nfs/dbraw/zinc/20/88/80/563208880.db2.gz	MSILRQSPKGOYIL-VWLOTQADSA-N	0	0	466.921	4.894	1	5		JJBFRN
[O-][N@@+]12CCC[C@]3(O)CCCCCC[C@@H]4CCN5CCC[C@](O)(CCCCCC[C@H](CC1)O[C@@H]32)[C@@H]5O4	ZINC000299806842	717180231	/nfs/dbraw/zinc/18/02/31/717180231.db2.gz	YGVDXBJSMGJURA-NRLARQQTSA-N	0	0	494.717	4.578	1	5		JJBFRN
CCCCCC[C@@H](C(=O)[O-])C(=O)[N@+](C)(CCC)C(=O)N1CCC[C@@H]1COCc1ccccc1	ZINC000306122858	717181984	/nfs/dbraw/zinc/18/19/84/717181984.db2.gz	ZQRGENMBSOCUBG-MRJKTFCFSA-O	0	0	461.623	4.842	2	5		JJBFRN
CN(Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc2c3c(cccc31)C(=O)N2	ZINC000013450175	562964680	/nfs/dbraw/zinc/96/46/80/562964680.db2.gz	PPDWKJHROGNHDT-UHFFFAOYSA-N	0	0	473.510	4.783	1	5		JJBFRN
CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O	ZINC000013553986	562973502	/nfs/dbraw/zinc/97/35/02/562973502.db2.gz	LDZIKONCRYGLFY-DNQXCXABSA-N	0	0	489.638	4.565	1	5		JJBFRN
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)(C)C)c([N+](=O)[O-])c2)CC1	ZINC000013814861	562996235	/nfs/dbraw/zinc/99/62/35/562996235.db2.gz	MTAOLVAODYGSDX-ZRDIBKRKSA-N	0	0	467.591	4.747	1	5		JJBFRN
CCCNC(=O)c1ccc(N2CCC3(CC(c4ccc(Cl)cc4)=NO3)CC2)c([N+](=O)[O-])c1	ZINC000015935491	563011938	/nfs/dbraw/zinc/01/19/38/563011938.db2.gz	VCNHNDCDWOWWTJ-UHFFFAOYSA-N	0	0	456.930	4.552	3	5		JJBFRN
NC(=[NH2+])Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(I)c2[O-])cc1	ZINC000026160589	563022819	/nfs/dbraw/zinc/02/28/19/563022819.db2.gz	CMNQRWIDOWCLAC-UHFFFAOYSA-N	0	0	496.308	4.861	1	5		JJBFRN
CC(C)CCCCCCCCC[C@H](C)C(=O)OC[C@@H](O)CO[P@@](=O)([O-])CC[N+](C)(C)C	ZINC000040916024	563155613	/nfs/dbraw/zinc/15/56/13/563155613.db2.gz	XZVWVQIWDKJIQE-FCHUYYIVSA-O	0	0	466.620	4.602	1	5		JJBFRN
CS(=O)(=O)Nc1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1Oc1ccccc1	ZINC000043061424	563165800	/nfs/dbraw/zinc/16/58/00/563165800.db2.gz	CLWTVOFOQCFSRS-UHFFFAOYSA-N	0	0	458.521	4.568	1	5		JJBFRN
O=C(C=Cc1ccc(-c2c[nH]cn2)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1	ZINC000045287554	563184209	/nfs/dbraw/zinc/18/42/09/563184209.db2.gz	GCPFGFXUTLVIFY-KGVSQERTSA-N	0	0	466.457	4.891	1	5		JJBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[C@@H](C)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049088496	563201701	/nfs/dbraw/zinc/20/17/01/563201701.db2.gz	HAAYACSSCTVICJ-VOIUYBSRSA-N	0	0	464.518	4.740	1	5		JJBFRN
O=C1c2ccccc2[C@](OCCCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000059152184	563208863	/nfs/dbraw/zinc/20/88/63/563208863.db2.gz	GLFIMTCZHOPZNZ-XMMPIXPASA-N	0	0	452.894	4.504	1	5		JJBFRN
COc1ccc2c(c1OC)-c1cc(ccc1O)CCC(=O)O[C@H]1C[C@H]3CCCC[N+]3([O-])[C@H]2C1	ZINC000238788061	717163572	/nfs/dbraw/zinc/16/35/72/717163572.db2.gz	MOJLUBVYQSBQPK-IDFGXXFASA-N	0	0	453.535	4.636	1	5		JJBFRN
C[C@@H]1CCC[C@H](NC(=O)c2ccc(S(=O)(=O)c3ccccc3Cl)c([N+](=O)[O-])c2)[C@@H]1C	ZINC000003020399	194208532	/nfs/dbraw/zinc/20/85/32/194208532.db2.gz	WPRZEZBEIDYKAF-CPUCHLNUSA-N	0	0	450.944	4.636	1	5		JJBFRN
COc1cc([C@@H]2COc3cc4ccc5c(O)cc(OC)c6c5c4c(c3[C@H]2O)CC6)cc(OC)c1O	ZINC000085567627	560070367	/nfs/dbraw/zinc/07/03/67/560070367.db2.gz	KWRBBGXCBMVVTQ-MYUZEXMDSA-N	0	0	474.509	4.738	1	5	biogenic,in-vitro	JJBFRN
[NH3+][C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5ccc6c7ccccc7ccc6c5oc2c34)C1	ZINC000001658939	562922906	/nfs/dbraw/zinc/92/29/06/562922906.db2.gz	ODUKWYWEUZJFKM-OAHLLOKOSA-N	0	0	481.483	4.880	1	5		JJBFRN
CCCCCCOc1cccc(OCCCCCC(=O)NC2(CC(=O)[O-])CC[N+](C)(C)CC2)c1	ZINC000003826586	562929390	/nfs/dbraw/zinc/92/93/90/562929390.db2.gz	GLNVCRNZAUDHAK-UHFFFAOYSA-O	0	0	477.666	4.785	1	5		JJBFRN
CC(C)(CCCCOCCc1ccc([N+](=O)[O-])cc1)C[NH2+]CCc1ccc([O-])c2[nH]c(=O)sc21	ZINC000013524235	562971267	/nfs/dbraw/zinc/97/12/67/562971267.db2.gz	KURHRGSFXFOQGG-UHFFFAOYSA-N	0	0	487.622	4.791	1	5		JJBFRN
CCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]	ZINC000013560026	562975203	/nfs/dbraw/zinc/97/52/03/562975203.db2.gz	FYMAZDOJZUMVIY-UHFFFAOYSA-N	0	0	450.517	4.710	1	5		JJBFRN
CN1C(=O)N([C@@H](CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C(=O)C1(C)C	ZINC000013587507	562977174	/nfs/dbraw/zinc/97/71/74/562977174.db2.gz	OOFPNOMLOCGMBW-QHCPKHFHSA-N	0	0	488.544	4.710	1	5		JJBFRN
Cc1cccc(CNc2ccc([C@H](CC(N)=O)NC(=O)Cc3cccc4ccccc43)cc2[N+](=O)[O-])c1	ZINC000013878871	563004110	/nfs/dbraw/zinc/00/41/10/563004110.db2.gz	DMXWATZDMKRBBW-SANMLTNESA-N	0	0	496.567	4.944	3	5		JJBFRN
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2ccc([O-])c([N+](=O)[O-])c2CC[C@@H]1[NH+]1CCCC1	ZINC000027857770	563052056	/nfs/dbraw/zinc/05/20/56/563052056.db2.gz	XSXJTNWSORISBN-UGKGYDQZSA-N	0	0	478.376	4.760	1	5		JJBFRN
COc1cc2c(cc1OCCCCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2	ZINC000029125334	563094663	/nfs/dbraw/zinc/09/46/63/563094663.db2.gz	HMVUIVBJUIHLPF-UHFFFAOYSA-N	0	0	479.489	4.740	1	5		JJBFRN
COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccc(CO)cc5)c4)cc3c2cc1OC	ZINC000045256833	563182781	/nfs/dbraw/zinc/18/27/81/563182781.db2.gz	HVLQLXFZSIVPJQ-UHFFFAOYSA-N	0	0	453.502	4.680	1	5		JJBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(Cl)c(OC(F)(F)F)c3)cc1)C2	ZINC000045303307	563187234	/nfs/dbraw/zinc/18/72/34/563187234.db2.gz	PJVACWFQBCLMFE-HNNXBMFYSA-N	0	0	469.803	4.988	1	5		JJBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[C@H](C)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049088497	563201702	/nfs/dbraw/zinc/20/17/02/563201702.db2.gz	HAAYACSSCTVICJ-FYSMJZIKSA-N	0	0	464.518	4.740	1	5		JJBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[C@@H](C)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049088495	563201729	/nfs/dbraw/zinc/20/17/29/563201729.db2.gz	HAAYACSSCTVICJ-GYCJOSAFSA-N	0	0	464.518	4.740	1	5		JJBFRN