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)=CCc1c2c(c(O)c3c(=O)c4cc5c(c(O)c4oc13)OC(C)(C)C=C5)C=CC(C)(C)O2	ZINC000013382720	291563734	/nfs/dbraw/zinc/56/37/34/291563734.db2.gz	NOGPWNDHSHIXIK-UHFFFAOYSA-N	0	0	460.526	6.235	1	5	biogenic,in-vitro	JKBFRN
CC(/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)CCCC2(C)C	ZINC000085489889	291572546	/nfs/dbraw/zinc/57/25/46/291572546.db2.gz	UPXFGYVZZILJIV-RDASVCAUSA-N	0	0	486.784	10.315	1	5	biogenic,in-vitro	JKBFRN
COc1cc2oc3c(C)c(=O)cc4oc(-c5ccccc5)cc(c43)c2c2c1C=C[C@@H](c1ccccc1)O2	ZINC000059586224	291590968	/nfs/dbraw/zinc/59/09/68/291590968.db2.gz	HMNBMMYNYCMVLA-DEOSSOPVSA-N	0	0	486.523	7.823	1	5	biogenic,in-vitro	JKBFRN
COc1cc2c(cc1OC)-c1cc(C(F)(F)F)cc(-c3cc([N+](=O)[O-])ccc3[O-])[n+]1C(C)(C)C2	ZINC000008755138	554657067	/nfs/dbraw/zinc/65/70/67/554657067.db2.gz	KSVHQBIKCUNEEK-UHFFFAOYSA-O	0	0	475.443	5.249	2	5		JKBFRN
CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000012496876	571696004	/nfs/dbraw/zinc/69/60/04/571696004.db2.gz	KRXOUZZWQXTUIB-MXZUZJFWSA-O	0	0	474.706	6.781	1	5	endogenous,in-man	JKBFRN
Cc1cc(NCCCCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc2n1	ZINC000001560988	562921480	/nfs/dbraw/zinc/92/14/80/562921480.db2.gz	RGRVGIPPZPIPDM-UHFFFAOYSA-N	0	0	488.548	6.301	1	5		JKBFRN
CCOC(=O)Cn1c2cc(OC)c(OC)c3nc(Cl)c4cc(-c5ccccc5)cc(c1=O)c4c23	ZINC000001656641	562922821	/nfs/dbraw/zinc/92/28/21/562922821.db2.gz	OXAFYGIPDITGTO-UHFFFAOYSA-N	0	0	476.916	5.041	1	5		JKBFRN
CC(=O)Oc1ccc2c(c1)c1c(c(OC(C)=O)c3ccccc3c1OC(C)=O)n2Cc1cccc(C)c1	ZINC000001663202	562923144	/nfs/dbraw/zinc/92/31/44/562923144.db2.gz	ARIJSAZJBZZOOY-UHFFFAOYSA-N	0	0	495.531	6.080	1	5		JKBFRN
COc1cc(/C=C2/S[C@H](c3ccccc3)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC	ZINC000001860878	562923687	/nfs/dbraw/zinc/92/36/87/562923687.db2.gz	NZVKIFPBOUWGEQ-BLJGQIRFSA-N	0	0	478.526	5.440	1	5		JKBFRN
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1	ZINC000003948753	562930684	/nfs/dbraw/zinc/93/06/84/562930684.db2.gz	HNXYHZZMVJBSRC-UHFFFAOYSA-N	0	0	467.472	5.512	1	5		JKBFRN
O=C1c2c3c4ccccc4[nH]c3c3c(c4ccccc4n3C[C@H]3CO3)c2C(=O)N1Cc1ccccc1	ZINC000005616041	562934464	/nfs/dbraw/zinc/93/44/64/562934464.db2.gz	OFQDNQXFLVBEHM-SFHVURJKSA-N	0	0	471.516	5.624	1	5		JKBFRN
O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)[C@@H]3c4cc(Br)ccc4OC[C@@H]23)c1	ZINC000005823931	562935153	/nfs/dbraw/zinc/93/51/53/562935153.db2.gz	USKXNVQGGUMSLO-SIKLNZKXSA-N	0	0	450.292	5.332	1	5		JKBFRN
O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)[C@@H]3c4cc(Br)ccc4OC[C@H]23)c1	ZINC000005823929	562935154	/nfs/dbraw/zinc/93/51/54/562935154.db2.gz	USKXNVQGGUMSLO-DENIHFKCSA-N	0	0	450.292	5.332	1	5		JKBFRN
Cc1ccc(S(=O)(=O)c2[nH]cc(/C(=C\C3CCCCC3)[N+](=O)[O-])c2C2CCCCC2)cc1	ZINC000005840591	562935436	/nfs/dbraw/zinc/93/54/36/562935436.db2.gz	KVDQZTZZWPUXNM-XQNSMLJCSA-N	0	0	456.608	6.402	1	5		JKBFRN
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2c(ccc3ccccc32)oc1=O	ZINC000006006861	562936262	/nfs/dbraw/zinc/93/62/62/562936262.db2.gz	GZPNMFVPEZNCRB-UHFFFAOYSA-N	0	0	456.567	6.123	1	5		JKBFRN
Clc1ccc(/C=C/c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccc4ccccc4c23)cc1	ZINC000008426891	562939167	/nfs/dbraw/zinc/93/91/67/562939167.db2.gz	CIOXBDFHBJODCS-JLHYYAGUSA-N	0	0	467.999	9.546	1	5		JKBFRN
FC(F)(F)c1cc(NC(=S)Nc2ccc3cc4ccccc4cc3c2)cc(C(F)(F)F)c1	ZINC000008689882	562953722	/nfs/dbraw/zinc/95/37/22/562953722.db2.gz	CFUOKLUICPHJND-UHFFFAOYSA-N	0	0	464.434	7.840	1	5	aggregator	JKBFRN
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]	ZINC000013560023	562975172	/nfs/dbraw/zinc/97/51/72/562975172.db2.gz	PJWBXCVXFOIRAN-UHFFFAOYSA-N	0	0	491.353	5.237	1	5		JKBFRN
COc1cccc(-c2ccccc2Cn2cnc3c2ncnc3SCc2ccc([N+](=O)[O-])cc2)c1	ZINC000013584466	562976200	/nfs/dbraw/zinc/97/62/00/562976200.db2.gz	HHMGOAOOXHDRDW-UHFFFAOYSA-N	0	0	483.553	5.751	1	5		JKBFRN
COc1ccc(-c2ccccc2Cn2cnc3c2ncnc3SCc2ccc([N+](=O)[O-])cc2)cc1	ZINC000013584468	562976204	/nfs/dbraw/zinc/97/62/04/562976204.db2.gz	MLIVZRDGTMCRPT-UHFFFAOYSA-N	0	0	483.553	5.751	1	5		JKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccc(O)cc2)cc1	ZINC000013584481	562976252	/nfs/dbraw/zinc/97/62/52/562976252.db2.gz	BTDUKDRJFXGXRS-UHFFFAOYSA-N	0	0	469.526	5.448	1	5		JKBFRN
COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c2cc1OC	ZINC000013610099	562979256	/nfs/dbraw/zinc/97/92/56/562979256.db2.gz	FEMXGYPLUJMECJ-UHFFFAOYSA-N	0	0	460.446	5.597	1	5		JKBFRN
O=C(c1ccc([N+](=O)[O-])cc1)N1Cc2ccccc2[C@H](c2ccccc2Cl)c2ccccc21	ZINC000013913493	563004597	/nfs/dbraw/zinc/00/45/97/563004597.db2.gz	OJHQXFWFJZJEEA-AREMUKBSSA-N	0	0	454.913	6.589	1	5		JKBFRN
COc1ccc2c(ccc3c(-c4c(O)cc(OC)c5c6ccc(O)cc6ccc45)c(O)cc(OC)c23)c1	ZINC000015274408	563011607	/nfs/dbraw/zinc/01/16/07/563011607.db2.gz	RAUMZOBPMPBWRG-UHFFFAOYSA-N	0	0	492.527	7.109	1	5	biogenic,in-vitro	JKBFRN
O=C(OCc1ccc(Cl)cc1)[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21	ZINC000026750940	563035237	/nfs/dbraw/zinc/03/52/37/563035237.db2.gz	BDQKQZBSECLBLP-MHZLTWQESA-N	0	0	481.935	6.645	1	5		JKBFRN
CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc32)c(OC)c1	ZINC000026844047	563036997	/nfs/dbraw/zinc/03/69/97/563036997.db2.gz	WMQZGIGLGSIZLF-UHFFFAOYSA-N	0	0	450.564	5.467	1	5		JKBFRN
COc1ccc(CN2c3cc4cc(OC)c(OC)c(OC)c4c4cc(OC)cc(c34)C2=O)cc1	ZINC000027105471	563040245	/nfs/dbraw/zinc/04/02/45/563040245.db2.gz	DLOMVFWEULJIQU-UHFFFAOYSA-N	0	0	459.498	5.196	1	5		JKBFRN
O=C(CC[C@@H](Oc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)C1CCN(c2ccc(F)cc2)CC1	ZINC000027630473	563047558	/nfs/dbraw/zinc/04/75/58/563047558.db2.gz	CKKSTBUHZHMYFV-HHHXNRCGSA-N	0	0	480.511	6.259	1	5		JKBFRN
CCCn1c2ccc(NC(=O)NC(C)(C)C)cc2nc1SCc1cc([N+](=O)[O-])ccc1OC	ZINC000028524009	563067071	/nfs/dbraw/zinc/06/70/71/563067071.db2.gz	DGVKFHCGTRSOLE-UHFFFAOYSA-N	0	0	471.583	5.575	1	5		JKBFRN
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)CC(C)(C)C)ccc2n1C(C)C	ZINC000028524656	563067192	/nfs/dbraw/zinc/06/71/92/563067192.db2.gz	LVUPBNNPBKETLI-UHFFFAOYSA-N	0	0	470.595	6.201	1	5		JKBFRN
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1Br	ZINC000028646035	563073239	/nfs/dbraw/zinc/07/32/39/563073239.db2.gz	LHFCRZKFFDOROM-UHFFFAOYSA-N	0	0	476.761	6.325	1	5		JKBFRN
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1ccc(Br)cc1	ZINC000028646041	563073263	/nfs/dbraw/zinc/07/32/63/563073263.db2.gz	AWCOVDCFHZRJTM-UHFFFAOYSA-N	0	0	476.761	6.325	1	5		JKBFRN
COc1ccc(-n2c(C)nc3c(-c4ccc(Br)cc4)nc4ccccc4c3c2=O)cc1	ZINC000028646077	563073361	/nfs/dbraw/zinc/07/33/61/563073361.db2.gz	MUOUJTGOARFKMQ-UHFFFAOYSA-N	0	0	472.342	5.680	1	5		JKBFRN
Nn1c(=O)c2c3ccccc3nc(-c3ccc(Br)cc3)c2nc1-c1ccc(Cl)cc1	ZINC000028708395	563075867	/nfs/dbraw/zinc/07/58/67/563075867.db2.gz	DNWQRIUFILNVPU-UHFFFAOYSA-N	0	0	477.749	5.408	1	5		JKBFRN
COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4[N+](=O)[O-])cc3)c(=O)oc2cc1OC	ZINC000028710685	563076287	/nfs/dbraw/zinc/07/62/87/563076287.db2.gz	YNJVJLWDZRPHHU-UHFFFAOYSA-N	0	0	460.486	5.017	1	5		JKBFRN
C[N+](C)(C)[C@@H]1CCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1	ZINC000028712527	563077068	/nfs/dbraw/zinc/07/70/68/563077068.db2.gz	UNKINHDOSMZFNA-JWQCQUIFSA-O	0	0	458.644	7.149	1	5		JKBFRN
Cc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl	ZINC000028862940	563083341	/nfs/dbraw/zinc/08/33/41/563083341.db2.gz	LGLGBCYKVXGUKZ-ONEGZZNKSA-N	0	0	462.358	5.690	1	5		JKBFRN
CCc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl	ZINC000028862811	563083374	/nfs/dbraw/zinc/08/33/74/563083374.db2.gz	KHZXDLVFVJJMPP-UHFFFAOYSA-N	0	0	450.347	5.430	1	5		JKBFRN
CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@@H](C)O3)[C@H](OCC)C[C@@H](c2ccccc2[N+](=O)[O-])O1	ZINC000029132863	563097464	/nfs/dbraw/zinc/09/74/64/563097464.db2.gz	QOLVZALCPIGQFF-VOBQZIQPSA-N	0	0	493.512	5.609	1	5		JKBFRN
O=C1[C@@H](Oc2ccccc2)[C@H](c2ccccc2)N1c1cc2c3ccccc3ccc2c2ccccc21	ZINC000029251111	563099582	/nfs/dbraw/zinc/09/95/82/563099582.db2.gz	YPPPSLAAJRMTOB-ACHIHNKUSA-N	0	0	465.552	7.682	1	5		JKBFRN
CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000029394350	563102064	/nfs/dbraw/zinc/10/20/64/563102064.db2.gz	KCXHYGGBNFDKMD-ZEQRLZLVSA-N	0	0	494.544	6.613	1	5		JKBFRN
CC[C@@H](c1ccc(O)cc1)[C@H](CSCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1	ZINC000029394693	563102104	/nfs/dbraw/zinc/10/21/04/563102104.db2.gz	LEHCZMPJVACDMT-LEWJYISDSA-N	0	0	494.573	5.665	1	5		JKBFRN
CC[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])c3nonc32)c1	ZINC000029398328	563102299	/nfs/dbraw/zinc/10/22/99/563102299.db2.gz	UEXTVXPWIGUXFY-FCHUYYIVSA-N	0	0	490.560	6.274	1	5		JKBFRN
CC[C@@H](c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])c3nonc32)c1)[C@H](CC)c1ccc(O)cc1	ZINC000029398319	563102304	/nfs/dbraw/zinc/10/23/04/563102304.db2.gz	UEXTVXPWIGUXFY-YADHBBJMSA-N	0	0	490.560	6.274	1	5		JKBFRN
CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000029401627	563102601	/nfs/dbraw/zinc/10/26/01/563102601.db2.gz	MLORPVDQFWDMDN-DNQXCXABSA-N	0	0	493.560	6.646	1	5		JKBFRN
N=c1sc(-c2cc([N+](=O)[O-])ccc2F)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl	ZINC000029416544	563103698	/nfs/dbraw/zinc/10/36/98/563103698.db2.gz	WZGXDUPMBHZLQB-UHFFFAOYSA-N	0	0	453.204	5.453	1	5		JKBFRN
NC(=O)[C@H](Cc1ccccc1)N(Cc1cc(-c2ccccc2Cl)on1)Cc1ccc([N+](=O)[O-])cc1	ZINC000029548315	563106106	/nfs/dbraw/zinc/10/61/06/563106106.db2.gz	CBVUOWILHTWDDD-DEOSSOPVSA-N	0	0	490.947	5.002	1	5		JKBFRN
CC(C)c1ccc2nc3ccc(C(=O)NCCCCCCCc4cccnc4)cn3c(=O)c2c1	ZINC000029565981	563107329	/nfs/dbraw/zinc/10/73/29/563107329.db2.gz	ZLUDCDWWQGXASZ-UHFFFAOYSA-N	0	0	456.590	5.289	1	5		JKBFRN
C[C@@](O)(CSc1ccc(Cl)c(Cl)c1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1	ZINC000034801496	563115492	/nfs/dbraw/zinc/11/54/92/563115492.db2.gz	YECZKKACMOWMFM-QGZVFWFLSA-N	0	0	465.280	6.402	1	5		JKBFRN
CC(C)(C)c1ccc(C(=O)OC[C@@](C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1	ZINC000034801525	563115531	/nfs/dbraw/zinc/11/55/31/563115531.db2.gz	RCRCQCOQIYUMJI-JOCHJYFZSA-N	0	0	464.440	5.457	1	5		JKBFRN
C[C@](O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1	ZINC000034801535	563115567	/nfs/dbraw/zinc/11/55/67/563115567.db2.gz	KVTAFLVWAAKRDT-SFHVURJKSA-N	0	0	476.329	5.178	1	5		JKBFRN
O=C1c2ccccc2[C@](O[C@@H]2CC[C@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000035880580	563121096	/nfs/dbraw/zinc/12/10/96/563121096.db2.gz	RTMYOLAVEDNGOT-VVZHRXSXSA-N	0	0	478.932	5.035	1	5		JKBFRN
COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](O)[C@@H](OC(=O)CC(C)C)C(C)(C)O2	ZINC000035936394	563121362	/nfs/dbraw/zinc/12/13/62/563121362.db2.gz	SJMFGQPYENWZEF-VSGBNLITSA-N	0	0	489.568	5.016	1	5		JKBFRN
CCSc1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1	ZINC000040874087	563151880	/nfs/dbraw/zinc/15/18/80/563151880.db2.gz	YFLIBDGYNPRMAW-UHFFFAOYSA-N	0	0	469.571	5.131	1	5		JKBFRN
COc1ccc([C@@](O)(c2cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3o2)c2cncn2C)cc1	ZINC000040897897	563154146	/nfs/dbraw/zinc/15/41/46/563154146.db2.gz	IFKAALRNWXMIOI-SANMLTNESA-N	0	0	455.470	5.034	1	5		JKBFRN
CCCCN(CCCC)C(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C	ZINC000040934881	563157662	/nfs/dbraw/zinc/15/76/62/563157662.db2.gz	OYYXRDMJCDQFME-UHFFFAOYSA-N	0	0	462.594	6.314	1	5		JKBFRN
O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)Cn3ccnc3)c(Cc3ccccc3)cc2c1	ZINC000043024400	563165274	/nfs/dbraw/zinc/16/52/74/563165274.db2.gz	NWZWEGAUPAOXBG-RUZDIDTESA-N	0	0	484.487	5.595	1	5		JKBFRN
O=C1S/C(=C/c2c3ccccc3nc3ccccc32)C(=O)N1Cc1ccc(Br)cc1	ZINC000043173984	563168120	/nfs/dbraw/zinc/16/81/20/563168120.db2.gz	CLVMUFNPZQJGKR-LPYMAVHISA-N	0	0	475.367	6.387	1	5		JKBFRN
CCOc1cc2nc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)n(O)c2cc1[N+](=O)[O-]	ZINC000045245207	563181613	/nfs/dbraw/zinc/18/16/13/563181613.db2.gz	JZWCVRYGGVESNQ-LFYBBSHMSA-N	0	0	462.437	5.039	1	5		JKBFRN
COc1cc(OC)cc(-c2nn(-c3ccc([N+](=O)[O-])cc3Cl)c(=S)n2Cc2ccco2)c1	ZINC000045339089	563190991	/nfs/dbraw/zinc/19/09/91/563190991.db2.gz	XSMOGKLBHUYLBN-UHFFFAOYSA-N	0	0	472.910	5.290	1	5		JKBFRN
Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCOc1ccc([N+](=O)[O-])cc1)C2	ZINC000049068734	563200992	/nfs/dbraw/zinc/20/09/92/563200992.db2.gz	UGHAASOWTMWNED-UHFFFAOYSA-N	0	0	492.384	5.213	1	5		JKBFRN
O=c1cc(COc2ccc(-c3cc(-c4ccccc4)nc(=S)[nH]3)cc2)c2ccc3ccccc3c2o1	ZINC000049803653	563204175	/nfs/dbraw/zinc/20/41/75/563204175.db2.gz	XYKHELAKLXXRGN-UHFFFAOYSA-N	0	0	488.568	7.312	1	5		JKBFRN
O=c1cc(COc2ccc(-c3cc(-c4ccccc4)nc(=O)[nH]3)cc2)c2c(ccc3ccccc32)o1	ZINC000049807599	563204225	/nfs/dbraw/zinc/20/42/25/563204225.db2.gz	SXJCXXRPGBSYHJ-UHFFFAOYSA-N	0	0	472.500	5.943	1	5		JKBFRN
COc1cc([C@@H](CC(=O)c2cccc(F)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000049808658	563204368	/nfs/dbraw/zinc/20/43/68/563204368.db2.gz	IDWGZQMADMFOIG-HXUWFJFHSA-N	0	0	454.454	5.186	1	5		JKBFRN
Cc1ccc(Nc2cc(Oc3c(C)cc(Br)cc3C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000053314337	563205914	/nfs/dbraw/zinc/20/59/14/563205914.db2.gz	VCZHIFKMFUBLFY-UHFFFAOYSA-N	0	0	472.295	6.727	1	5		JKBFRN
CC(=O)C[C@@H](O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C	ZINC000014685504	571719730	/nfs/dbraw/zinc/71/97/30/571719730.db2.gz	IMAVGDVEEYAALY-WQZGWWIISA-N	0	0	490.728	7.834	1	5	endogenous,in-man	JKBFRN
CC(=O)C[C@H](O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C	ZINC000014685502	571719809	/nfs/dbraw/zinc/71/98/09/571719809.db2.gz	IMAVGDVEEYAALY-KHEUUHAXSA-N	0	0	490.728	7.834	1	5	endogenous,in-man	JKBFRN
C[N+](C)(C)[C@H]1CCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1	ZINC000028712528	717115664	/nfs/dbraw/zinc/11/56/64/717115664.db2.gz	UNKINHDOSMZFNA-LOSJGSFVSA-O	0	0	458.644	7.149	1	5		JKBFRN
CC(C)=CCc1c(O)c2c(c3oc4cc5c(c(O)c4c(=O)c13)C=CC(C)(C)O5)C=CC(C)(C)O2	ZINC000014586286	560222550	/nfs/dbraw/zinc/22/25/50/560222550.db2.gz	YXCXOSIXGSUDDV-UHFFFAOYSA-N	0	0	460.526	6.235	1	5	biogenic,in-vitro	JKBFRN
Nc1c(-c2cccc3ccccc32)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1nc2ccccc2s1	ZINC000001653900	562922612	/nfs/dbraw/zinc/92/26/12/562922612.db2.gz	BHCBUFMRZPERKN-UHFFFAOYSA-N	0	0	464.506	5.911	1	5		JKBFRN
O=C(c1ccc(Br)cc1)n1c2ccc(Br)cc2c2nc3ccccc3nc21	ZINC000001860783	562923646	/nfs/dbraw/zinc/92/36/46/562923646.db2.gz	YQYVUGHGGUGFFK-UHFFFAOYSA-N	0	0	481.147	5.951	1	5		JKBFRN
O=C(NCc1c(Cl)c(Cl)cc(Cl)c1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000002885471	562926041	/nfs/dbraw/zinc/92/60/41/562926041.db2.gz	BPXPNWUTEUHQFS-UHFFFAOYSA-N	0	0	479.703	5.704	1	5	in-vitro	JKBFRN
O=c1c2sccc2nc(SCc2cccc([N+](=O)[O-])c2)n1-c1ccc(Br)cc1	ZINC000002908718	562926046	/nfs/dbraw/zinc/92/60/46/562926046.db2.gz	KBDNRPQNXIZRSA-UHFFFAOYSA-N	0	0	474.361	5.410	1	5		JKBFRN
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N(C(=S)OCCOc1ccccc1)c1ccccc1	ZINC000003648423	562927574	/nfs/dbraw/zinc/92/75/74/562927574.db2.gz	AALXKVVQEKWNSH-UHFFFAOYSA-N	0	0	456.907	5.276	1	5		JKBFRN
COc1c(OC(C)=O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	ZINC000003919705	562929833	/nfs/dbraw/zinc/92/98/33/562929833.db2.gz	WBVGQHDFFNOEEI-UHFFFAOYSA-N	0	0	494.540	5.528	1	5		JKBFRN
O=C(Nc1ccc([N+](=O)[O-])cc1)N1Cc2ccccc2[C@@H](c2ccccc2Cl)c2ccccc21	ZINC000003940276	562930318	/nfs/dbraw/zinc/93/03/18/562930318.db2.gz	ZKRJPKWKGUGURR-SANMLTNESA-N	0	0	469.928	6.981	1	5		JKBFRN
O=C1c2c3c4ccccc4n4c3c3c(c5ccccc5n3CC=CC4)c2C(=O)N1Cc1ccccc1	ZINC000005616038	562934498	/nfs/dbraw/zinc/93/44/98/562934498.db2.gz	UEJNGLCATPTPMT-UHFFFAOYSA-N	0	0	467.528	6.268	1	5		JKBFRN
O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)[C@H]3c4cc(Br)ccc4OC[C@@H]23)c1	ZINC000005823932	562935175	/nfs/dbraw/zinc/93/51/75/562935175.db2.gz	USKXNVQGGUMSLO-UGKGYDQZSA-N	0	0	450.292	5.332	1	5		JKBFRN
CC(C)C[C@H](NC(=O)[C@H](COc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1	ZINC000005837638	562935328	/nfs/dbraw/zinc/93/53/28/562935328.db2.gz	UVQXHBQLIZCPJS-NVQXNPDNSA-N	0	0	489.572	5.002	1	5		JKBFRN
O=[N+]([O-])c1c(Br)cc(Br)c2c1Nc1c(Cl)c(Cl)ccc1S2	ZINC000005957153	562935956	/nfs/dbraw/zinc/93/59/56/562935956.db2.gz	RDHDWQQGGAXHCH-UHFFFAOYSA-N	0	0	470.957	6.635	1	5		JKBFRN
C[C@@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OC(=O)c5cccc6cc7ccccc7nc65)[C@H]4CC[C@@H]3[C@@H]12	ZINC000006009951	562936323	/nfs/dbraw/zinc/93/63/23/562936323.db2.gz	BVBMXURPKQELKP-BRPOORMSSA-N	0	0	481.636	6.991	1	5		JKBFRN
COc1ccc(C2=Nn3c(C)nnc3S/C2=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	ZINC000006018855	562936443	/nfs/dbraw/zinc/93/64/43/562936443.db2.gz	AVYHEOSFYGSIEJ-BKUYFWCQSA-N	0	0	459.487	5.163	1	5		JKBFRN
Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1-c1csc(Nc2ccccc2C)n1	ZINC000008672350	562949857	/nfs/dbraw/zinc/94/98/57/562949857.db2.gz	XHMVULDPWZCPKR-UHFFFAOYSA-N	0	0	451.533	5.788	3	5		JKBFRN
COC(=O)c1cc(-c2c(-c3ccc4c(c3)OCO4)noc2-c2ccsc2)cc([N+](=O)[O-])c1	ZINC000012474204	562960178	/nfs/dbraw/zinc/96/01/78/562960178.db2.gz	UPELTXAOZOSVLE-UHFFFAOYSA-N	0	0	450.428	5.161	3	5		JKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2cccc(O)c2)cc1	ZINC000013584479	562976301	/nfs/dbraw/zinc/97/63/01/562976301.db2.gz	XXWWKZDSXDKSBU-UHFFFAOYSA-N	0	0	469.526	5.448	1	5		JKBFRN
COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccccc4[N+](=O)[O-])cc3)c2cc1OC	ZINC000013610097	562979238	/nfs/dbraw/zinc/97/92/38/562979238.db2.gz	YTJWRGUFMQLAPJ-UHFFFAOYSA-N	0	0	460.446	5.597	1	5		JKBFRN
O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Br)c1ccc([N+](=O)[O-])cc1	ZINC000013704419	562984680	/nfs/dbraw/zinc/98/46/80/562984680.db2.gz	GFWHHPKVTZVFDX-UHFFFAOYSA-N	0	0	463.291	5.462	1	5		JKBFRN
CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccc([N+](=O)[O-])cc2)c1	ZINC000013827760	562998818	/nfs/dbraw/zinc/99/88/18/562998818.db2.gz	UAXZAILNQYAHRF-UHFFFAOYSA-N	0	0	465.554	5.548	1	5		JKBFRN
CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2[N+](=O)[O-])c1	ZINC000013827744	562998828	/nfs/dbraw/zinc/99/88/28/562998828.db2.gz	XSNYMICPEDEFKS-UHFFFAOYSA-N	0	0	465.554	5.548	1	5		JKBFRN
NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1	ZINC000013878858	563004143	/nfs/dbraw/zinc/00/41/43/563004143.db2.gz	SVUUPPIYFVMXLZ-RUZDIDTESA-N	0	0	488.588	5.158	3	5		JKBFRN
Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NC3CCCCCCC3)c([N+](=O)[O-])c2)c1	ZINC000015937543	563012432	/nfs/dbraw/zinc/01/24/32/563012432.db2.gz	HQYNJCALTXCWKZ-QHCPKHFHSA-N	0	0	466.582	5.083	3	5		JKBFRN
O=C1c2c3c4ccccc4[nH]c3c3c(c4ccccc4n3C[C@@H]3CO3)c2C(=O)N1Cc1ccccc1	ZINC000017194339	563013646	/nfs/dbraw/zinc/01/36/46/563013646.db2.gz	OFQDNQXFLVBEHM-GOSISDBHSA-N	0	0	471.516	5.624	1	5		JKBFRN
O=C(OCc1ccc2c(c1)OCO2)[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21	ZINC000026751656	563035259	/nfs/dbraw/zinc/03/52/59/563035259.db2.gz	WDCUHHNJZSWUFN-MUUNZHRXSA-N	0	0	491.499	5.721	1	5		JKBFRN
Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2n1	ZINC000027325259	563043010	/nfs/dbraw/zinc/04/30/10/563043010.db2.gz	FFDJWCPXTSBDHO-UHFFFAOYSA-N	0	0	454.273	5.468	1	5		JKBFRN
CC(C)(C)OC(=O)C[C@](C)(O)C[C@H](O)CSc1nc2c([nH]1)c1ccccc1c1ccccc21	ZINC000027441166	563044381	/nfs/dbraw/zinc/04/43/81/563044381.db2.gz	SJVNCXHIUZEQPS-YHAMSUFESA-N	0	0	466.603	5.195	1	5		JKBFRN
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1COC[C@@H]3N1Cc1ccccc1	ZINC000027554246	563046293	/nfs/dbraw/zinc/04/62/93/563046293.db2.gz	WRIMTZUGSPTTJW-ZRZAMGCNSA-N	0	0	498.542	5.329	1	5		JKBFRN
COc1ccc(-c2[nH]c3ccccc3c2CCNC(=O)CCCc2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000027557734	563046521	/nfs/dbraw/zinc/04/65/21/563046521.db2.gz	GHYBSJPOWMVVDX-UHFFFAOYSA-N	0	0	487.556	5.442	1	5		JKBFRN
O=C(CC[C@H](Oc1ccc([N+](=O)[O-])cc1)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1	ZINC000027635417	563047739	/nfs/dbraw/zinc/04/77/39/563047739.db2.gz	GRNIONRZPGYZTD-MHZLTWQESA-N	0	0	462.521	6.120	1	5		JKBFRN
C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCCCCCCCC12CC3CC(CC(C3)C1)C2	ZINC000027870386	563052406	/nfs/dbraw/zinc/05/24/06/563052406.db2.gz	QEVZPSPRQLOQSB-UHFFFAOYSA-O	0	0	472.671	6.944	1	5		JKBFRN
[O-][N+]1(CCC(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1	ZINC000028455566	563063946	/nfs/dbraw/zinc/06/39/46/563063946.db2.gz	MDSVMKMYXTVWGS-UHFFFAOYSA-N	0	0	489.965	6.877	1	5		JKBFRN
COC(=O)Cc1csc(-c2nc3cc4ccccc4cc3nc2-c2cc(CC(=O)OC)cs2)c1	ZINC000028476302	563065999	/nfs/dbraw/zinc/06/59/99/563065999.db2.gz	YTXYGLKAPGAMHB-UHFFFAOYSA-N	0	0	488.590	5.671	1	5		JKBFRN
CCn1c2ccc(NC(=O)NC(C)(C)C)cc2nc1SCc1cc([N+](=O)[O-])ccc1OC	ZINC000028523171	563066781	/nfs/dbraw/zinc/06/67/81/563066781.db2.gz	SXCKCRFUZUBTGB-UHFFFAOYSA-N	0	0	457.556	5.185	1	5		JKBFRN
Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21	ZINC000028523163	563066824	/nfs/dbraw/zinc/06/68/24/563066824.db2.gz	CHIFIFZCODWRBM-UHFFFAOYSA-N	0	0	474.582	5.180	1	5		JKBFRN
COC(=O)Cc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CC(=O)OC)s2)s1	ZINC000028524757	563067338	/nfs/dbraw/zinc/06/73/38/563067338.db2.gz	OUBSJIFAQGCKFI-UHFFFAOYSA-N	0	0	488.590	5.671	1	5		JKBFRN
Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1cccc(Cl)c1	ZINC000028646059	563073237	/nfs/dbraw/zinc/07/32/37/563073237.db2.gz	VFKFQPUYRZEGRI-UHFFFAOYSA-N	0	0	476.761	6.325	1	5		JKBFRN
O=C([O-])[C@@H]1CCCC[N@@H+]1Cc1cc2cc3c(cc2c2cc(OCc4ccccc4)ccc12)OCO3	ZINC000028706259	563075468	/nfs/dbraw/zinc/07/54/68/563075468.db2.gz	BDDNZLVIKIKTNJ-SANMLTNESA-N	0	0	469.537	5.740	1	5		JKBFRN
CCOC(=O)Oc1c2[nH]c3ccc(C(=O)OCC)cc3c2cc2c3cc(C(=O)OCC)ccc3[nH]c21	ZINC000028710099	563076038	/nfs/dbraw/zinc/07/60/38/563076038.db2.gz	MDYMYIMXJDBOSA-UHFFFAOYSA-N	0	0	488.496	5.844	1	5		JKBFRN
O=C(NC/C=C/C[N+]1([O-])CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1	ZINC000028711323	563076370	/nfs/dbraw/zinc/07/63/70/563076370.db2.gz	HGHZRWWRCHMWQC-ONEGZZNKSA-N	0	0	497.426	5.176	1	5		JKBFRN
C[N+](C)(C)[C@@H]1CCCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1	ZINC000028712523	563077073	/nfs/dbraw/zinc/07/70/73/563077073.db2.gz	ZBEORDZSEHCNHX-CLJLJLNGSA-O	0	0	472.671	7.539	1	5		JKBFRN
COc1cc2c(cc1CCc1ccncc1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2	ZINC000029125951	563094986	/nfs/dbraw/zinc/09/49/86/563094986.db2.gz	CKTLWCQCWAQUSF-UHFFFAOYSA-N	0	0	496.523	5.769	1	5		JKBFRN
CC[C@H](c1ccc(O)cc1)[C@@H](CSCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1	ZINC000029394683	563102072	/nfs/dbraw/zinc/10/20/72/563102072.db2.gz	LEHCZMPJVACDMT-RTWAWAEBSA-N	0	0	494.573	5.665	1	5		JKBFRN
CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])c3nonc32)c1	ZINC000029398325	563102306	/nfs/dbraw/zinc/10/23/06/563102306.db2.gz	UEXTVXPWIGUXFY-FGZHOGPDSA-N	0	0	490.560	6.274	1	5		JKBFRN
CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000029401623	563102576	/nfs/dbraw/zinc/10/25/76/563102576.db2.gz	MLORPVDQFWDMDN-ZEQRLZLVSA-N	0	0	493.560	6.646	1	5		JKBFRN
CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](NCc1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000029479763	563105198	/nfs/dbraw/zinc/10/51/98/563105198.db2.gz	REPLDDGMOISVCL-AREMUKBSSA-N	0	0	474.605	6.494	1	5		JKBFRN
O=C1c2ccccc2CS[C@@]12ON=C(c1ccc(Cl)cc1)[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000031909957	563109167	/nfs/dbraw/zinc/10/91/67/563109167.db2.gz	AUYAUUMMBWPIBH-NZQKXSOJSA-N	0	0	450.903	5.592	1	5		JKBFRN
COc1ccc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)[nH]3)cc1	ZINC000034629306	563114071	/nfs/dbraw/zinc/11/40/71/563114071.db2.gz	IGVQITJKMBBURZ-UHFFFAOYSA-N	0	0	492.582	8.213	1	5		JKBFRN
C[C@](O)(COC(=O)c1ccc(-c2ccccc2)cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1	ZINC000034801527	563115544	/nfs/dbraw/zinc/11/55/44/563115544.db2.gz	IEOYVMKWYPHESZ-DEOSSOPVSA-N	0	0	484.430	5.826	1	5		JKBFRN
C[C@@](O)(COC(=O)c1ccccc1C(F)(F)F)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1	ZINC000034801534	563115560	/nfs/dbraw/zinc/11/55/60/563115560.db2.gz	KVTAFLVWAAKRDT-GOSISDBHSA-N	0	0	476.329	5.178	1	5		JKBFRN
CC(C)(C)c1ccc(C(=O)OC[C@](C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1	ZINC000034801524	563115591	/nfs/dbraw/zinc/11/55/91/563115591.db2.gz	RCRCQCOQIYUMJI-QFIPXVFZSA-N	0	0	464.440	5.457	1	5		JKBFRN
O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1	ZINC000035850379	563120746	/nfs/dbraw/zinc/12/07/46/563120746.db2.gz	FBEVLWNHYOEBFH-KGVSQERTSA-N	0	0	468.391	5.520	1	5		JKBFRN
O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1[N+](=O)[O-]	ZINC000038149578	563131972	/nfs/dbraw/zinc/13/19/72/563131972.db2.gz	WKRLUBSIUQTXGK-UHFFFAOYSA-N	0	0	455.314	5.947	1	5		JKBFRN
COc1cc2c3c(-c4ccc(O)cc4)c4c5cc(OC)c(O)cc5ccn4c3c(=O)oc2cc1O	ZINC000040392490	563138018	/nfs/dbraw/zinc/13/80/18/563138018.db2.gz	HHQABYRASKFSKG-UHFFFAOYSA-N	0	0	469.449	5.153	1	5		JKBFRN
Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(=O)N1CCCC1	ZINC000040935548	563157826	/nfs/dbraw/zinc/15/78/26/563157826.db2.gz	VPACZZZMQJDAOL-UHFFFAOYSA-N	0	0	472.467	5.526	1	5		JKBFRN
CCCCCCN(CCCCCC)C(=O)C(=O)c1c2cc([N+](=O)[O-])ccc2[nH]c1-c1ccccc1	ZINC000040957471	563161101	/nfs/dbraw/zinc/16/11/01/563161101.db2.gz	ZQSAUWSJHUFTMR-UHFFFAOYSA-N	0	0	477.605	6.915	1	5		JKBFRN
CN(C(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)C1CCCCC1	ZINC000043072087	563166304	/nfs/dbraw/zinc/16/63/04/563166304.db2.gz	AQJNLOUJBAIGQR-UHFFFAOYSA-N	0	0	492.576	5.125	1	5		JKBFRN
O=c1c2ccc(Sc3ccccn3)cc2n(-c2ccccc2)c2cc(Sc3ccccn3)ccc21	ZINC000045188907	563175068	/nfs/dbraw/zinc/17/50/68/563175068.db2.gz	HFAZMBBEUPDVLQ-UHFFFAOYSA-N	0	0	489.625	7.236	1	5		JKBFRN
COc1ccccc1Nc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1	ZINC000045256241	563182729	/nfs/dbraw/zinc/18/27/29/563182729.db2.gz	DIFGSTYSTPFHSV-UHFFFAOYSA-N	0	0	453.502	5.197	1	5		JKBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(Cl)c(C(F)(F)F)c3)cc1)C2	ZINC000045258247	563182944	/nfs/dbraw/zinc/18/29/44/563182944.db2.gz	HANCPYUOABGHLA-HNNXBMFYSA-N	0	0	453.804	5.108	1	5		JKBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(CNc4ccccc4)cc3)cc1)C2	ZINC000045261068	563183282	/nfs/dbraw/zinc/18/32/82/563183282.db2.gz	FVTICGRSCVVDQB-DEOSSOPVSA-N	0	0	456.502	5.048	1	5		JKBFRN
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2c(Cl)cc(Cl)cn12	ZINC000045484100	563195276	/nfs/dbraw/zinc/19/52/76/563195276.db2.gz	OBTFDJHQRGAUKQ-UHFFFAOYSA-N	0	0	483.783	6.061	1	5		JKBFRN
Cc1c(C(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccc(Cl)cc2)n1Cc1ccc([N+](=O)[O-])cc1	ZINC000045497774	563196123	/nfs/dbraw/zinc/19/61/23/563196123.db2.gz	KGQZPZBQVRXWOJ-UHFFFAOYSA-N	0	0	482.323	5.442	1	5		JKBFRN
COc1cc([C@@H](CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000049816723	563204349	/nfs/dbraw/zinc/20/43/49/563204349.db2.gz	CRLRDHCTZNQLSN-OAQYLSRUSA-N	0	0	450.491	5.355	1	5		JKBFRN
COc1ccc(Nc2cc(Oc3c(C)cc(Br)cc3C)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000053313057	563205819	/nfs/dbraw/zinc/20/58/19/563205819.db2.gz	BZECQWAMTMGJEJ-UHFFFAOYSA-N	0	0	488.294	6.427	1	5		JKBFRN
COc1ccccc1[C@@H]1S[C@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1	ZINC000058541934	563207207	/nfs/dbraw/zinc/20/72/07/563207207.db2.gz	KZRFJNGEKILSPF-XPNTWCBSSA-N	0	0	451.479	5.448	1	5		JKBFRN
O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	ZINC000058581703	563207760	/nfs/dbraw/zinc/20/77/60/563207760.db2.gz	JNCYEONIEVRIPK-UHFFFAOYSA-N	0	0	493.387	6.697	1	5		JKBFRN
COc1cc2c(cc1OC)-c1cc(C(F)F)cc(-c3cc([N+](=O)[O-])ccc3[O-])[n+]1C(C)(C)C2	ZINC000101383586	569795479	/nfs/dbraw/zinc/79/54/79/569795479.db2.gz	ADDHJFVNSLKQIP-UHFFFAOYSA-O	0	0	457.453	5.168	2	5		JKBFRN
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000040164500	571756629	/nfs/dbraw/zinc/75/66/29/571756629.db2.gz	WLLMYDQRCSWAST-GXHMHEFCSA-O	0	0	472.690	6.557	1	5	endogenous,in-man	JKBFRN
CC(C)CCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000034074778	717124030	/nfs/dbraw/zinc/12/40/30/717124030.db2.gz	AMOPWGSYMORGDR-HSZRJFAPSA-O	0	0	468.636	5.151	1	5		JKBFRN
C[N+](C)(C)[C@H]1CCC[C@@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1	ZINC000028712526	717115701	/nfs/dbraw/zinc/11/57/01/717115701.db2.gz	UNKINHDOSMZFNA-DQEYMECFSA-O	0	0	458.644	7.149	1	5		JKBFRN
CCCC[N+]([O-])(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1	ZINC000169335714	717155978	/nfs/dbraw/zinc/15/59/78/717155978.db2.gz	OOVZPNULTIFKQO-MHZLTWQESA-N	0	0	487.471	7.671	1	5		JKBFRN
CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(C[N+]3([O-])CCCCC3)cc2)CC1	ZINC000253693291	717168017	/nfs/dbraw/zinc/16/80/17/717168017.db2.gz	JGTBGQFHKVMJEV-HCGLCNNCSA-N	0	0	457.014	6.496	1	5		JKBFRN
COc1c(Cc2ccc(O)cc2)c(O)c(Cc2ccc(O)cc2)c2ccc3cc(O)ccc3c21	ZINC000059586279	291587864	/nfs/dbraw/zinc/58/78/64/291587864.db2.gz	DXWKBJHIRZQGCU-UHFFFAOYSA-N	0	0	452.506	6.006	1	5	biogenic,in-vitro	JKBFRN
COc1cc2c(=O)c3c(O)c(CCC=C(C)C)c4c(c3oc2c(O)c1OC)C=CC(C)(C)O4	ZINC000095485973	291590182	/nfs/dbraw/zinc/59/01/82/291590182.db2.gz	LOOFUGRWGAKWBH-UHFFFAOYSA-N	0	0	452.503	5.458	1	5	biogenic,in-vitro	JKBFRN
CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000012496880	571696079	/nfs/dbraw/zinc/69/60/79/571696079.db2.gz	KRXOUZZWQXTUIB-USXYRBMLSA-O	0	0	474.706	6.781	1	5	endogenous,in-man	JKBFRN
Cn1c2ccccc2c2c3cc4sc5c(c4cc3sc2c1=O)c1ccccc1n(C)c5=O	ZINC000001651650	562922504	/nfs/dbraw/zinc/92/25/04/562922504.db2.gz	LQENZDHYIXLQTE-UHFFFAOYSA-N	0	0	452.560	6.126	1	5		JKBFRN
COc1cccc(CCn2c(N)c(-c3cc(Cl)cc(Cl)c3)c3ccc([N+](=O)[O-])cc3c2=O)c1	ZINC000001652629	562922520	/nfs/dbraw/zinc/92/25/20/562922520.db2.gz	OVJCLVWMKFHIHM-UHFFFAOYSA-N	0	0	484.339	5.717	1	5		JKBFRN
Cc1ccc(S(=O)(=O)n2c3ccc(Br)cc3c3nc4ccccc4nc32)cc1	ZINC000001860791	562923630	/nfs/dbraw/zinc/92/36/30/562923630.db2.gz	FRTBKOYUODVOMA-UHFFFAOYSA-N	0	0	452.333	5.046	1	5		JKBFRN
O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)NCc1ccc(C(=O)NCCc2ccccc2)cc1	ZINC000001862852	562923805	/nfs/dbraw/zinc/92/38/05/562923805.db2.gz	VBUVMQUDSLWRPR-BMRADRMJSA-N	0	0	495.535	5.157	1	5		JKBFRN
O=[N+]([O-])c1ccc(Cl)c([C@H]2CC(c3cccc4ccccc43)=Nc3ccccc3[S@]2=O)c1	ZINC000005810699	562934949	/nfs/dbraw/zinc/93/49/49/562934949.db2.gz	YSEGBBFOGYVBHK-GOXGLGGOSA-N	0	0	460.942	6.775	1	5		JKBFRN
C/C(=C1/N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2cccc(C)c2)C1=O)c1cc2ccccc2oc1=O	ZINC000005810950	562934960	/nfs/dbraw/zinc/93/49/60/562934960.db2.gz	MEYGLTXFAHMHGG-JLPGSUDCSA-N	0	0	499.910	5.888	1	5		JKBFRN
COc1cc([C@@H]2S/C(=C/c3ccccc3)C(=O)N2c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000006003756	562936156	/nfs/dbraw/zinc/93/61/56/562936156.db2.gz	BYNKPXKXCGQSQH-NQDYMZAQSA-N	0	0	478.526	5.440	1	5		JKBFRN
CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc32)c(OC)c1	ZINC000006023702	562936559	/nfs/dbraw/zinc/93/65/59/562936559.db2.gz	LKJFVFWEWADOET-UHFFFAOYSA-N	0	0	464.591	5.857	1	5		JKBFRN
COc1ccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(O)c(OC)cc4c23)cc1O	ZINC000013557005	562973896	/nfs/dbraw/zinc/97/38/96/562973896.db2.gz	POCZBHBFCIWCCV-UHFFFAOYSA-N	0	0	499.475	5.162	1	5		JKBFRN
CC(C)(C)OC(=O)Nc1ccccc1Cn1cnc2c1ncnc2SCc1ccc([N+](=O)[O-])cc1	ZINC000013584437	562976234	/nfs/dbraw/zinc/97/62/34/562976234.db2.gz	QAPPWRBNBDGVEZ-UHFFFAOYSA-N	0	0	492.561	5.422	1	5		JKBFRN
CC(=O)Oc1cc2c3cc(OC(C)=O)c(OC(C)=O)c4cccc(c5cccc(c1OC(C)=O)c52)c43	ZINC000013650837	562981578	/nfs/dbraw/zinc/98/15/78/562981578.db2.gz	XKISCXVSQWUZAP-UHFFFAOYSA-N	0	0	484.460	5.438	1	5		JKBFRN
CC(C)(C)c1ccc(C(=O)Nc2nc3c(ccc4onc(-c5ccccc5[N+](=O)[O-])c43)s2)cc1	ZINC000013660911	562982171	/nfs/dbraw/zinc/98/21/71/562982171.db2.gz	BCKWUQANYXTJOR-UHFFFAOYSA-N	0	0	472.526	6.563	3	5		JKBFRN
O=C(Nc1nc2c(ccc3onc(-c4ccccc4[N+](=O)[O-])c32)s1)c1ccc(Cl)cc1Cl	ZINC000013660909	562982189	/nfs/dbraw/zinc/98/21/89/562982189.db2.gz	OUCHQVYPFQHKNF-UHFFFAOYSA-N	0	0	485.308	6.572	3	5		JKBFRN
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccccc1[N+](=O)[O-]	ZINC000013679570	562984045	/nfs/dbraw/zinc/98/40/45/562984045.db2.gz	PCVCLOUEFLONHJ-UHFFFAOYSA-N	0	0	474.348	5.193	1	5		JKBFRN
O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1Br)c1cccc([N+](=O)[O-])c1	ZINC000013704423	562984682	/nfs/dbraw/zinc/98/46/82/562984682.db2.gz	PANOCHJVINUGIP-UHFFFAOYSA-N	0	0	463.291	5.462	1	5		JKBFRN
Cc1c(C(=O)c2ccc3ccc4cccc5ccc2c3c45)c2ccccc2n1CCN1CCOCC1	ZINC000013742611	562987408	/nfs/dbraw/zinc/98/74/08/562987408.db2.gz	RNHQSUBVLFRPTA-UHFFFAOYSA-N	0	0	472.588	6.410	1	5		JKBFRN
NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCCCCC2)c([N+](=O)[O-])c1	ZINC000013878859	563004096	/nfs/dbraw/zinc/00/40/96/563004096.db2.gz	SVUUPPIYFVMXLZ-VWLOTQADSA-N	0	0	488.588	5.158	3	5		JKBFRN
O=C(c1ccc(Cl)cc1)c1ccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000015936818	563012229	/nfs/dbraw/zinc/01/22/29/563012229.db2.gz	XKWJDXXVWVRGRZ-UHFFFAOYSA-N	0	0	496.907	5.993	3	5		JKBFRN
C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC	ZINC000026577408	563030754	/nfs/dbraw/zinc/03/07/54/563030754.db2.gz	OWMDBOMMOFHCBR-RYDISJSYSA-N	0	0	462.502	5.479	1	5		JKBFRN
C=COCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCOCC1	ZINC000026578815	563031056	/nfs/dbraw/zinc/03/10/56/563031056.db2.gz	OZNJNQPBHZKLRN-UHFFFAOYSA-O	0	0	492.658	6.218	1	5		JKBFRN
COc1ccc(COC(=O)[C@H](c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc32)cc1	ZINC000026752133	563035357	/nfs/dbraw/zinc/03/53/57/563035357.db2.gz	XRBYSZSXEPYWSC-MUUNZHRXSA-N	0	0	477.516	6.001	1	5		JKBFRN
C=C1N=C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)[C@H](/C=C/c2ccccc2)C1C(=O)OCC	ZINC000027523249	563045190	/nfs/dbraw/zinc/04/51/90/563045190.db2.gz	QPEKZONCKALHGN-PKNYFSTPSA-N	0	0	462.502	5.479	1	5		JKBFRN
O=C1NC(=O)c2c3c4ccccc4n4c3c3c(c5ccccc5n3[C@@H]3CC[C@H]4N3Cc3ccccc3)c21	ZINC000027549498	563045957	/nfs/dbraw/zinc/04/59/57/563045957.db2.gz	FXBUSWYKVIRYNT-ZRZAMGCNSA-N	0	0	482.543	6.093	1	5		JKBFRN
O=C(CC[C@@H](Oc1ccc([N+](=O)[O-])cc1)c1ccccc1)C1CCN(c2ccc(F)cc2)CC1	ZINC000027635410	563047719	/nfs/dbraw/zinc/04/77/19/563047719.db2.gz	GRNIONRZPGYZTD-HHHXNRCGSA-N	0	0	462.521	6.120	1	5		JKBFRN
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)C)ccc2n1C(C)C	ZINC000028523617	563066869	/nfs/dbraw/zinc/06/68/69/563066869.db2.gz	ODAVDFMIZHSDMT-UHFFFAOYSA-N	0	0	457.556	5.356	1	5		JKBFRN
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C3CCC3)ccc2n1C(C)C	ZINC000028524594	563067211	/nfs/dbraw/zinc/06/72/11/563067211.db2.gz	RFCGUUWYAJNLQL-UHFFFAOYSA-N	0	0	454.552	5.565	1	5		JKBFRN
COc1ccccc1-n1c(C)nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c1=O	ZINC000028646076	563073233	/nfs/dbraw/zinc/07/32/33/563073233.db2.gz	WNOVAEJLZWKHSL-UHFFFAOYSA-N	0	0	472.342	5.680	1	5		JKBFRN
C[N+](C)(C)[C@@H]1CCCC[C@@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1	ZINC000028712521	563077083	/nfs/dbraw/zinc/07/70/83/563077083.db2.gz	ZBEORDZSEHCNHX-FTJBHMTQSA-O	0	0	472.671	7.539	1	5		JKBFRN
O=C1NCc2c1c1c3cc(/C=C/c4ccccn4)ccc3n3c1c1c2c2ccccc2n1C[C@H](CO)C3	ZINC000028819575	563080450	/nfs/dbraw/zinc/08/04/50/563080450.db2.gz	BIJLGWWDWJZUPE-RQMBKDMJSA-N	0	0	484.559	5.333	1	5		JKBFRN
Nc1sc(-c2ccc([N+](=O)[O-])cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1	ZINC000029132756	563097476	/nfs/dbraw/zinc/09/74/76/563097476.db2.gz	GHQQUTNPEPARRN-UHFFFAOYSA-N	0	0	468.456	6.822	1	5		JKBFRN
CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])c3nonc32)c1	ZINC000029398322	563102319	/nfs/dbraw/zinc/10/23/19/563102319.db2.gz	UEXTVXPWIGUXFY-VXKWHMMOSA-N	0	0	490.560	6.274	1	5		JKBFRN
CC[C@@H](c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)[C@H](CC)c1ccc(O)cc1	ZINC000029401619	563102590	/nfs/dbraw/zinc/10/25/90/563102590.db2.gz	MLORPVDQFWDMDN-RPWUZVMVSA-N	0	0	493.560	6.646	1	5		JKBFRN
Cn1c2n/c(=N\c3ccc(Cl)cc3)n3ccc4ccccc4c3c2c(=O)n1-c1ccccc1	ZINC000031870634	563108670	/nfs/dbraw/zinc/10/86/70/563108670.db2.gz	JHBWFURRDLGFEY-BYCLXTJYSA-N	0	0	451.917	5.016	1	5		JKBFRN
c1c2ccc(n2)c(-c2ccccc2)c2ccc(cc3ccc([nH]3)c(-c3ccccc3)c3nc1CC3)[nH]2	ZINC000034643256	563114308	/nfs/dbraw/zinc/11/43/08/563114308.db2.gz	CDIHHQCOFRPMFA-UHFFFAOYSA-N	0	0	464.572	7.712	1	5		JKBFRN
O=C1c2ccccc2[C@](OCc2cccc([N+](=O)[O-])c2)(c2ccccc2)N1Cc1ccccc1	ZINC000035064146	563118607	/nfs/dbraw/zinc/11/86/07/563118607.db2.gz	AQYYZVUSEBYJAC-MUUNZHRXSA-N	0	0	450.494	5.669	1	5		JKBFRN
Cc1ccc([N+](=O)[O-])c(CO[C@@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)c1	ZINC000035064380	563118690	/nfs/dbraw/zinc/11/86/90/563118690.db2.gz	ALSIMOQTEVUCJZ-LJAQVGFWSA-N	0	0	464.521	5.977	1	5		JKBFRN
O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2	ZINC000040429919	563143445	/nfs/dbraw/zinc/14/34/45/563143445.db2.gz	YRUJXFVYNYWIHD-LJQANCHMSA-N	0	0	494.536	5.431	1	5		JKBFRN
CCc1cccc2c1CNc1c(cccc1CCc1ccccc1)C=C2COc1ccccc1[N+](=O)[O-]	ZINC000040576320	563146531	/nfs/dbraw/zinc/14/65/31/563146531.db2.gz	KRYAKUJCJYRWSI-UHFFFAOYSA-N	0	0	490.603	7.488	1	5		JKBFRN
COc1c(OC(C)C)cc2oc3cc(OC(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	ZINC000040872702	563151502	/nfs/dbraw/zinc/15/15/02/563151502.db2.gz	ULAWVIJYOOSDRZ-UHFFFAOYSA-N	0	0	494.628	7.252	1	5		JKBFRN
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1CC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1	ZINC000040917682	563155885	/nfs/dbraw/zinc/15/58/85/563155885.db2.gz	SGGSMDRHYNUCIO-UHFFFAOYSA-N	0	0	465.849	6.007	1	5		JKBFRN
O=c1c2c3c(nc4ccccc42)c2ccccc2n3c(=O)c2c3c(nc4ccccc42)c2ccccc2n31	ZINC000040972545	563161352	/nfs/dbraw/zinc/16/13/52/563161352.db2.gz	VSCKKHZCPFJCGI-UHFFFAOYSA-N	0	0	488.506	6.059	1	5		JKBFRN
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c2nc3cc(OC)c(OC)cc3nc12	ZINC000040979426	563162377	/nfs/dbraw/zinc/16/23/77/563162377.db2.gz	JNUKZQIVMPKGTM-FPLPWBNLSA-N	0	0	462.502	5.005	1	5		JKBFRN
CCCCN(C)C(=O)Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2c(Cl)cc(Cl)cn12	ZINC000042877965	563163103	/nfs/dbraw/zinc/16/31/03/563163103.db2.gz	MCLGCWYPHSJXSM-UHFFFAOYSA-N	0	0	469.756	5.671	1	5		JKBFRN
COc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)NC[C@H](C)Oc2ccc(C(F)(F)F)cc2)cc1	ZINC000045188617	563174936	/nfs/dbraw/zinc/17/49/36/563174936.db2.gz	FXEDHMYLCFNGMT-HNNXBMFYSA-N	0	0	474.435	5.487	1	5		JKBFRN
CC(C)CCn1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nnc1-c1ccccc1Cl	ZINC000045227793	563180159	/nfs/dbraw/zinc/18/01/59/563180159.db2.gz	SPOAFXRYBDYMAY-UHFFFAOYSA-N	0	0	470.904	6.723	1	5		JKBFRN
CC(C)(O)c1ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(Br)cc3c2c1	ZINC000045245828	563181873	/nfs/dbraw/zinc/18/18/73/563181873.db2.gz	PAOLCARYFYXYRS-UHFFFAOYSA-N	0	0	483.768	7.319	1	5		JKBFRN
CC(C)c1ccc2c3[nH]c(-c4c(F)cccc4Cl)nc3c3ccc(Br)cc3c2c1	ZINC000045317722	563187640	/nfs/dbraw/zinc/18/76/40/563187640.db2.gz	IFJAWEKHAKFJAP-UHFFFAOYSA-N	0	0	467.769	8.215	1	5		JKBFRN
COc1ccc(-c2sc3ccccc3c2C(=O)c2cc(OC)c(O)c(OC)c2)c([N+](=O)[O-])c1	ZINC000045353699	563192127	/nfs/dbraw/zinc/19/21/27/563192127.db2.gz	VLFUCUFRZQKCCC-UHFFFAOYSA-N	0	0	465.483	5.439	1	5		JKBFRN
O=C(c1sc2ccccc2c1Cl)n1nc(-c2ccc([N+](=O)[O-])s2)cc1-c1ccccc1	ZINC000049050869	563200023	/nfs/dbraw/zinc/20/00/23/563200023.db2.gz	WHIYZKZTSZXVCK-UHFFFAOYSA-N	0	0	465.943	6.743	1	5		JKBFRN
Nc1nc(-c2ccccc2)cc(-c2ccc(OCc3cc(=O)oc4c5ccccc5ccc34)cc2)n1	ZINC000049820356	563204399	/nfs/dbraw/zinc/20/43/99/563204399.db2.gz	XMPOPHAGJWGMHT-UHFFFAOYSA-N	0	0	471.516	6.231	1	5		JKBFRN
COc1c(OCCC[NH+](C)C)cc2oc3cc(O)c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C	ZINC000053297558	563205681	/nfs/dbraw/zinc/20/56/81/563205681.db2.gz	JRIKCXKIUIWTTM-UHFFFAOYSA-N	0	0	495.616	5.714	1	5		JKBFRN
COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C	ZINC000013371183	571697774	/nfs/dbraw/zinc/69/77/74/571697774.db2.gz	SLFLEAITCHGGJK-VCZKBJCCSA-N	0	0	472.713	9.418	1	5	endogenous,in-man	JKBFRN
CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(C[N+]3([O-])CCCCC3)cc2)CC1	ZINC000100951825	717144137	/nfs/dbraw/zinc/14/41/37/717144137.db2.gz	JGTBGQFHKVMJEV-QUPDYRNUSA-N	0	0	457.014	6.496	1	5		JKBFRN
COc1cc2c(=O)c3c(O)c4c(c(CCC=C(C)C)c3oc2c(O)c1OC)OC(C)(C)C=C4	ZINC000095485972	560062032	/nfs/dbraw/zinc/06/20/32/560062032.db2.gz	WNDIRKLYPPHBRF-UHFFFAOYSA-N	0	0	452.503	5.458	1	5	biogenic,in-vitro	JKBFRN
O=C(c1ccc([N+](=O)[O-])cc1)N1Cc2ccccc2[C@@H](c2ccccc2Cl)c2ccccc21	ZINC000003940270	562930302	/nfs/dbraw/zinc/93/03/02/562930302.db2.gz	OJHQXFWFJZJEEA-SANMLTNESA-N	0	0	454.913	6.589	1	5		JKBFRN
CC(C)C[C@@H](NC(=O)[C@H](COc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1	ZINC000005837645	562935349	/nfs/dbraw/zinc/93/53/49/562935349.db2.gz	UVQXHBQLIZCPJS-BKMJKUGQSA-N	0	0	489.572	5.002	1	5		JKBFRN
CC(C)C[C@H](NC(=O)[C@@H](COc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1	ZINC000005837653	562935351	/nfs/dbraw/zinc/93/53/51/562935351.db2.gz	UVQXHBQLIZCPJS-GJZUVCINSA-N	0	0	489.572	5.002	1	5		JKBFRN
COc1ccc(C23c4ccc(OC)cc4CC2(c2ccc([N+](=O)[O-])cc2)Cc2cc(OC)ccc23)cc1	ZINC000005841822	562935473	/nfs/dbraw/zinc/93/54/73/562935473.db2.gz	RVYBFQCNZYDFKY-UHFFFAOYSA-N	0	0	493.559	6.005	1	5		JKBFRN
O=[N+]([O-])c1ccc2c(c1)C1=NN(c3ccccc3)[C@@H](c3ccccc3Br)[C@H]1CCC2	ZINC000006041299	562936687	/nfs/dbraw/zinc/93/66/87/562936687.db2.gz	XJCLRQALYIQTDK-RDPSFJRHSA-N	0	0	462.347	6.275	1	5		JKBFRN
CC1(C)O[C@@H](C(=O)Nc2cc3c4ccccc4ccc3c3ccccc23)[C@@H](C(=O)N2CCCCC2)O1	ZINC000006041710	562936776	/nfs/dbraw/zinc/93/67/76/562936776.db2.gz	BTAWMAVYABIPDI-SXOMAYOGSA-N	0	0	482.580	5.617	1	5		JKBFRN
CC1(C)O[C@H](C(=O)Nc2cc3c4ccccc4ccc3c3ccccc23)[C@@H](C(=O)N2CCCCC2)O1	ZINC000006041709	562936780	/nfs/dbraw/zinc/93/67/80/562936780.db2.gz	BTAWMAVYABIPDI-SVBPBHIXSA-N	0	0	482.580	5.617	1	5		JKBFRN
Cc1nc(C(=O)Nc2ccc(Cl)cc2)sc1[C@@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000012726755	562960895	/nfs/dbraw/zinc/96/08/95/562960895.db2.gz	ZLWCVYIZBHSHSA-OAQYLSRUSA-N	0	0	456.911	5.305	3	5		JKBFRN
Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)cc4)c31)NC2=O	ZINC000013450227	562964677	/nfs/dbraw/zinc/96/46/77/562964677.db2.gz	ANWVROPVLAZPAF-UHFFFAOYSA-N	0	0	487.537	5.091	1	5		JKBFRN
COc1ccccc1-c1ccccc1Cn1cnc2c1ncnc2SCc1ccc([N+](=O)[O-])cc1	ZINC000013584463	562976213	/nfs/dbraw/zinc/97/62/13/562976213.db2.gz	JRJYSQRFSNQHIP-UHFFFAOYSA-N	0	0	483.553	5.751	1	5		JKBFRN
Cc1ccccc1-c1ccccc1Cn1cnc2c1ncnc2SCc1ccc([N+](=O)[O-])cc1	ZINC000013584474	562976226	/nfs/dbraw/zinc/97/62/26/562976226.db2.gz	CUGSHRCAYDUWJY-UHFFFAOYSA-N	0	0	467.554	6.051	1	5		JKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2nc(NC2CCCCC2)n3Cc2ccccc2)cc1	ZINC000013607503	562978931	/nfs/dbraw/zinc/97/89/31/562978931.db2.gz	PLYPKCRJRCIEJM-UHFFFAOYSA-N	0	0	474.590	5.820	1	5		JKBFRN
COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)c2cc1OC	ZINC000013610103	562979270	/nfs/dbraw/zinc/97/92/70/562979270.db2.gz	PLKJJHPCIPKTMV-UHFFFAOYSA-N	0	0	460.446	5.597	1	5		JKBFRN
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc([N+](=O)[O-])cc1	ZINC000013794359	562992840	/nfs/dbraw/zinc/99/28/40/562992840.db2.gz	PRABHQLYITZBKX-UHFFFAOYSA-N	0	0	474.348	5.193	1	5		JKBFRN
CC(C)=CCCC(C)=CCc1c(O)cc(O)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12	ZINC000015120662	563011170	/nfs/dbraw/zinc/01/11/70/563011170.db2.gz	ZAXOSWZCOUYSSE-LICLKQGHSA-N	0	0	464.558	6.513	1	5	in-vitro	JKBFRN
C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@@H](/C=C/c2ccc([N+](=O)[O-])cc2)C1C(=O)OCC	ZINC000026577407	563030776	/nfs/dbraw/zinc/03/07/76/563030776.db2.gz	OWMDBOMMOFHCBR-JDXOBLMBSA-N	0	0	462.502	5.479	1	5		JKBFRN
C=COCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCOCC1	ZINC000026578817	563031126	/nfs/dbraw/zinc/03/11/26/563031126.db2.gz	JPBGFCOGCSLRPU-UHFFFAOYSA-O	0	0	464.604	5.438	1	5		JKBFRN
CC(C)(C)OC(=O)C[C@@](C)(O)C[C@H](O)CSc1nc2c([nH]1)c1ccccc1c1ccccc21	ZINC000027441160	563044396	/nfs/dbraw/zinc/04/43/96/563044396.db2.gz	SJVNCXHIUZEQPS-QMTYFTJSSA-N	0	0	466.603	5.195	1	5		JKBFRN
O=[N+]([O-])c1ccc(N(Cc2ccccc2)N=c2c3ccccc3oc3ccccc32)c([N+](=O)[O-])c1	ZINC000027522998	563045216	/nfs/dbraw/zinc/04/52/16/563045216.db2.gz	OGQHLRMHVIQIGW-UHFFFAOYSA-N	0	0	466.453	5.925	1	5		JKBFRN
C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@H](C=Cc2ccccc2[N+](=O)[O-])C1C(=O)OCC	ZINC000027523557	563045286	/nfs/dbraw/zinc/04/52/86/563045286.db2.gz	FHFKIZWPIXKTAT-LWMPOXIXSA-N	0	0	462.502	5.479	1	5		JKBFRN
O=C1NC(=O)c2c3c4ccccc4n4c3c3c(c5ccccc5n3[C@@H]3CCC[C@H]4N3Cc3ccccc3)c21	ZINC000027550529	563045940	/nfs/dbraw/zinc/04/59/40/563045940.db2.gz	STORFWAPAZBRBZ-PSWAGMNNSA-N	0	0	496.570	6.483	1	5		JKBFRN
C[N+]1(CCO[P@](=O)([O-])OCCCCCCCCCCC=C2CCCCC2)CCCCC1	ZINC000027866328	563052303	/nfs/dbraw/zinc/05/23/03/563052303.db2.gz	LTWXBGMVAOTXPH-UHFFFAOYSA-O	0	0	458.644	7.152	1	5		JKBFRN
C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3	ZINC000027868212	563052398	/nfs/dbraw/zinc/05/23/98/563052398.db2.gz	AAGWSACWCSZPQY-UHFFFAOYSA-O	0	0	470.655	6.720	1	5		JKBFRN
CN(C)C(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1cc2ccccc2c2ccccc12	ZINC000028106925	563056314	/nfs/dbraw/zinc/05/63/14/563056314.db2.gz	JBWIHSLWEPLFEG-UHFFFAOYSA-N	0	0	473.498	6.495	1	5		JKBFRN
COc1cc(-c2c3c(c(=O)oc4ccccc34)n3ccc4cc(O)c(OC)cc4c23)ccc1O	ZINC000028520625	563066250	/nfs/dbraw/zinc/06/62/50/563066250.db2.gz	ZOOXSAMQLOCIMP-UHFFFAOYSA-N	0	0	453.450	5.448	1	5		JKBFRN
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C1CC1	ZINC000028523620	563066849	/nfs/dbraw/zinc/06/68/49/563066849.db2.gz	WYXGSNRDBGGMJJ-UHFFFAOYSA-N	0	0	469.567	5.500	1	5		JKBFRN
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)Nc1ccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1	ZINC000028563133	563068995	/nfs/dbraw/zinc/06/89/95/563068995.db2.gz	IGICTQFLNYNIHU-UHFFFAOYSA-N	0	0	489.495	6.325	1	5		JKBFRN
COc1ccc(C(=O)Nc2ccc3cc4ccc(NC(=O)c5ccc(OC)cc5)cc4nc3c2)cc1	ZINC000028712667	563077158	/nfs/dbraw/zinc/07/71/58/563077158.db2.gz	OBYHGUKSPAVBEC-UHFFFAOYSA-N	0	0	477.520	5.910	1	5		JKBFRN
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC[C@H](O)C[N+](=O)[O-]	ZINC000028760982	563078225	/nfs/dbraw/zinc/07/82/25/563078225.db2.gz	URVNPCFXXZJZGQ-GKOKARGGSA-N	0	0	459.715	8.667	1	5		JKBFRN
O=C1NCc2c1c1c3cc(/C=C/c4ccccn4)ccc3n3c1c1c2c2ccccc2n1C[C@@H](CO)C3	ZINC000028819574	563080461	/nfs/dbraw/zinc/08/04/61/563080461.db2.gz	BIJLGWWDWJZUPE-LHUXKHBRSA-N	0	0	484.559	5.333	1	5		JKBFRN
Cc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(Cl)cccc1Cl	ZINC000028862820	563083330	/nfs/dbraw/zinc/08/33/30/563083330.db2.gz	COXWAYUMAGGCPQ-LLVKDONJSA-N	0	0	450.347	5.737	1	5		JKBFRN
Cc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl	ZINC000028862957	563083364	/nfs/dbraw/zinc/08/33/64/563083364.db2.gz	LVWRSFHPJDIVID-IHVVCDCBSA-N	0	0	476.385	6.251	1	5		JKBFRN
C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCC1CCCCCCCCCCCCCC1	ZINC000029134037	563097689	/nfs/dbraw/zinc/09/76/89/563097689.db2.gz	OGHMMFFRWJXSFE-UHFFFAOYSA-O	0	0	462.676	7.478	1	5		JKBFRN
C[N+](C)(C)CCO[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCCCCCC1	ZINC000029134041	563097708	/nfs/dbraw/zinc/09/77/08/563097708.db2.gz	GYJAPBSUPLYAMD-UHFFFAOYSA-O	0	0	474.687	7.788	1	5		JKBFRN
CCOC(=O)c1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc32)n1	ZINC000029233752	563099130	/nfs/dbraw/zinc/09/91/30/563099130.db2.gz	NDASNSDAFLKKKH-NRFANRHFSA-N	0	0	475.526	5.095	1	5		JKBFRN
CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000029394353	563102103	/nfs/dbraw/zinc/10/21/03/563102103.db2.gz	KCXHYGGBNFDKMD-DNQXCXABSA-N	0	0	494.544	6.613	1	5		JKBFRN
Oc1ccc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)[nH]3)cc1	ZINC000034643542	563114431	/nfs/dbraw/zinc/11/44/31/563114431.db2.gz	VHHTYYIMWHZHPJ-UHFFFAOYSA-N	0	0	478.555	7.910	1	5		JKBFRN
O=C(Oc1ccccc1-c1nc2ccccn2c1NC1CCCCC1)c1ccc([N+](=O)[O-])cc1Cl	ZINC000034806577	563116502	/nfs/dbraw/zinc/11/65/02/563116502.db2.gz	IESFNYYEKUCHET-UHFFFAOYSA-N	0	0	490.947	6.527	1	5		JKBFRN
COc1cccc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)[nH]3)c1	ZINC000035850846	563120862	/nfs/dbraw/zinc/12/08/62/563120862.db2.gz	FILLVXUWWGROFW-UHFFFAOYSA-N	0	0	492.582	8.213	1	5		JKBFRN
CCOc1cc2oc3cc(OCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C	ZINC000039166366	563136249	/nfs/dbraw/zinc/13/62/49/563136249.db2.gz	URKKQYOYBPWWGJ-UHFFFAOYSA-N	0	0	466.574	6.475	1	5		JKBFRN
CCc1cccc2c1CNc1c(cccc1CCc1ccccc1)C=C2COc1ccc([N+](=O)[O-])cc1	ZINC000040575631	563146367	/nfs/dbraw/zinc/14/63/67/563146367.db2.gz	LQCVAVYPEQSXJN-UHFFFAOYSA-N	0	0	490.603	7.488	1	5		JKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N([C@@H]2CCCC[C@@H]2C2CCCCC2)C1	ZINC000040764247	563148273	/nfs/dbraw/zinc/14/82/73/563148273.db2.gz	WDHRTPQZLVZIPX-XOPMNVLASA-N	0	0	496.695	6.939	1	5		JKBFRN
Cn1cncc1[C@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(Cl)cc1	ZINC000040862880	563150393	/nfs/dbraw/zinc/15/03/93/563150393.db2.gz	BGPYMDMNVGGKAW-VWLOTQADSA-N	0	0	459.889	5.679	1	5		JKBFRN
COc1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)NC[C@@H](C)Oc2ccc(C(F)(F)F)cc2)cc1	ZINC000045188620	563174925	/nfs/dbraw/zinc/17/49/25/563174925.db2.gz	FXEDHMYLCFNGMT-OAHLLOKOSA-N	0	0	474.435	5.487	1	5		JKBFRN
COc1cc(N(Cc2ccccc2C)S(=O)(=O)Cc2ccccc2[N+](=O)[O-])c(OC)cc1Cl	ZINC000045201105	563178044	/nfs/dbraw/zinc/17/80/44/563178044.db2.gz	PQAFWYUBPYULJH-UHFFFAOYSA-N	0	0	490.965	5.110	1	5		JKBFRN
COc1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(Br)cc3c2c1	ZINC000045254014	563182258	/nfs/dbraw/zinc/18/22/58/563182258.db2.gz	JVLYINCCFPIQIX-UHFFFAOYSA-N	0	0	455.714	7.100	1	5		JKBFRN
CC(=O)c1ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(Br)cc3c2c1	ZINC000045260404	563183225	/nfs/dbraw/zinc/18/32/25/563183225.db2.gz	QNDJSXHJXDKQDJ-UHFFFAOYSA-N	0	0	467.725	7.294	1	5		JKBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)cc3Cl)cc1)C2	ZINC000045318386	563187723	/nfs/dbraw/zinc/18/77/23/563187723.db2.gz	UYAFPHSEADQNSM-HNNXBMFYSA-N	0	0	453.804	5.108	1	5		JKBFRN
[NH3+]Cc1cccc(-c2cccc(Oc3nc(Oc4cc([N+](=O)[O-])ccc4C(=O)[O-])c(F)cc3F)c2)c1	ZINC000045318005	563187733	/nfs/dbraw/zinc/18/77/33/563187733.db2.gz	ZJZFGPWURUFMSL-UHFFFAOYSA-N	0	0	493.422	5.677	1	5		JKBFRN
COc1cc([C@H](CC(=O)c2cccc(C)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000049802618	563204041	/nfs/dbraw/zinc/20/40/41/563204041.db2.gz	MTVUDQFRNPOFDL-NRFANRHFSA-N	0	0	450.491	5.355	1	5		JKBFRN
O=C(C[C@@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1	ZINC000049803863	563204198	/nfs/dbraw/zinc/20/41/98/563204198.db2.gz	JEMHPFWVOVZKFL-HXUWFJFHSA-N	0	0	493.279	6.802	1	5		JKBFRN
O=C(Nc1ccc(Oc2ccc(-c3nccs3)cc2)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000049808395	563204352	/nfs/dbraw/zinc/20/43/52/563204352.db2.gz	LDUTYZKJUAKLBG-UHFFFAOYSA-N	0	0	466.906	6.808	1	5		JKBFRN
COc1cc([C@H](CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000049816722	563204354	/nfs/dbraw/zinc/20/43/54/563204354.db2.gz	CRLRDHCTZNQLSN-NRFANRHFSA-N	0	0	450.491	5.355	1	5		JKBFRN
COc1cc([C@H](CC(=O)c2cccc(F)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000049808659	563204378	/nfs/dbraw/zinc/20/43/78/563204378.db2.gz	IDWGZQMADMFOIG-FQEVSTJZSA-N	0	0	454.454	5.186	1	5		JKBFRN
O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000058575682	563207677	/nfs/dbraw/zinc/20/76/77/563207677.db2.gz	IYNJVHDENRCBRC-UHFFFAOYSA-N	0	0	469.494	5.299	1	5		JKBFRN
O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000058591430	563208114	/nfs/dbraw/zinc/20/81/14/563208114.db2.gz	LPTIRFSXQGBGPI-UHFFFAOYSA-N	0	0	458.942	6.044	1	5		JKBFRN
CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C	ZINC000013371173	571698030	/nfs/dbraw/zinc/69/80/30/571698030.db2.gz	GIRXTOSJOKKBHO-GUCZFGIOSA-N	0	0	460.702	9.086	1	5	endogenous,in-man	JKBFRN
CC(=O)C[C@@H](O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C	ZINC000014685500	571719766	/nfs/dbraw/zinc/71/97/66/571719766.db2.gz	IMAVGDVEEYAALY-CHXWHJMASA-N	0	0	490.728	7.834	1	5	endogenous,in-man	JKBFRN
CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000040164498	571756667	/nfs/dbraw/zinc/75/66/67/571756667.db2.gz	AOSDFVDGMYPTHD-IMYCKIQPSA-O	0	0	474.706	6.781	1	5	endogenous,in-man	JKBFRN
C[N+](C)(C)[C@H]1CCCC[C@@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1	ZINC000028712522	717115667	/nfs/dbraw/zinc/11/56/67/717115667.db2.gz	ZBEORDZSEHCNHX-UIOOFZCWSA-O	0	0	472.671	7.539	1	5		JKBFRN
CCCC[N+]([O-])(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1	ZINC000169335712	717155837	/nfs/dbraw/zinc/15/58/37/717155837.db2.gz	OOVZPNULTIFKQO-HHHXNRCGSA-N	0	0	487.471	7.671	1	5		JKBFRN
COc1cc2ccnc(C(=C3SCCS3)c3cc(OC)c(OC)cc3[N+](=O)[O-])c2cc1OC	ZINC000001619890	562921672	/nfs/dbraw/zinc/92/16/72/562921672.db2.gz	YPMQCKVVHQNNBX-UHFFFAOYSA-N	0	0	486.571	5.374	1	5		JKBFRN
Cc1ccc(Sc2cc([N+](=O)[O-])cc(Sc3ccc(C)cc3)c2Sc2ccc(C)cc2)cc1	ZINC000001629463	562921806	/nfs/dbraw/zinc/92/18/06/562921806.db2.gz	AISGTDDXODBKQW-UHFFFAOYSA-N	0	0	489.687	8.974	1	5		JKBFRN
COc1cc(/C=C2/S[C@@H](c3ccccc3)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC	ZINC000001860882	562923692	/nfs/dbraw/zinc/92/36/92/562923692.db2.gz	NZVKIFPBOUWGEQ-MLJBDGAYSA-N	0	0	478.526	5.440	1	5		JKBFRN
O=[N+]([O-])c1ccc(-c2ccc(C3=Nn4c(CNc5ccccc5Cl)nnc4SC3)o2)cc1	ZINC000005807975	562934859	/nfs/dbraw/zinc/93/48/59/562934859.db2.gz	QNJGUZXZTHGGHM-UHFFFAOYSA-N	0	0	466.910	5.070	1	5		JKBFRN
O=[N+]([O-])c1cccc(C2=NN(c3ccccc3)[C@H]3c4cc(Br)ccc4OC[C@H]23)c1	ZINC000005823930	562935213	/nfs/dbraw/zinc/93/52/13/562935213.db2.gz	USKXNVQGGUMSLO-KNQAVFIVSA-N	0	0	450.292	5.332	1	5		JKBFRN
CC(C)C[C@@H](NC(=O)[C@@H](COc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1	ZINC000005837660	562935317	/nfs/dbraw/zinc/93/53/17/562935317.db2.gz	UVQXHBQLIZCPJS-ATIYNZHBSA-N	0	0	489.572	5.002	1	5		JKBFRN
CCCC1(n2c3ccc4c(=O)n(C5(CCC)CCCCC5)c(=O)c5ccc(c2=O)c3c54)CCCCC1	ZINC000005850065	562935557	/nfs/dbraw/zinc/93/55/57/562935557.db2.gz	BVQOZWYZJKCBLA-UHFFFAOYSA-N	0	0	486.656	6.624	1	5		JKBFRN
O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S[C@H](c2ccccc2)N1c1cccc([N+](=O)[O-])c1	ZINC000005925209	562935908	/nfs/dbraw/zinc/93/59/08/562935908.db2.gz	HASDQCQFFUQSSC-RYOBIWAXSA-N	0	0	480.545	7.207	1	5		JKBFRN
O=[N+]([O-])c1ccc2c(c1)C1=NN(c3ccccc3)[C@@H](c3ccccc3Br)[C@@H]1CCC2	ZINC000006041297	562936719	/nfs/dbraw/zinc/93/67/19/562936719.db2.gz	XJCLRQALYIQTDK-YKSBVNFPSA-N	0	0	462.347	6.275	1	5		JKBFRN
CC1(C)O[C@@H](C(=O)N2CCCCC2)[C@@H](C(=O)Nc2cc3c4ccccc4ccc3c3ccccc23)O1	ZINC000006041707	562936753	/nfs/dbraw/zinc/93/67/53/562936753.db2.gz	BTAWMAVYABIPDI-RRPNLBNLSA-N	0	0	482.580	5.617	1	5		JKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccccc2)cc1	ZINC000013584439	562976196	/nfs/dbraw/zinc/97/61/96/562976196.db2.gz	HLVDROLPPWIHMK-UHFFFAOYSA-N	0	0	453.527	5.742	1	5		JKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccccc2O)cc1	ZINC000013584477	562976304	/nfs/dbraw/zinc/97/63/04/562976304.db2.gz	DEZFDCMFAWHGOB-UHFFFAOYSA-N	0	0	469.526	5.448	1	5		JKBFRN
Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc12	ZINC000013589715	562978177	/nfs/dbraw/zinc/97/81/77/562978177.db2.gz	SVLRGVZAGQAOSB-UHFFFAOYSA-N	0	0	455.301	5.860	1	5		JKBFRN
O=C(/C=C/c1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000013646496	562980674	/nfs/dbraw/zinc/98/06/74/562980674.db2.gz	CUDFJLMRKQOMGF-MURVUTHMSA-N	0	0	488.931	5.109	1	5		JKBFRN
CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc([N+](=O)[O-])c2)c1	ZINC000013827754	562998788	/nfs/dbraw/zinc/99/87/88/562998788.db2.gz	STGJPZYRAQXYIG-UHFFFAOYSA-N	0	0	465.554	5.548	1	5		JKBFRN
Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(NC3CCCCCCC3)c([N+](=O)[O-])c2)c1	ZINC000015937544	563012429	/nfs/dbraw/zinc/01/24/29/563012429.db2.gz	HQYNJCALTXCWKZ-HSZRJFAPSA-N	0	0	466.582	5.083	3	5		JKBFRN
CCN(c1ccc(C(C)C)cc1Br)c1nc(C)cc(-c2ccccc2[N+](=O)[O-])n1	ZINC000026004274	563021419	/nfs/dbraw/zinc/02/14/19/563021419.db2.gz	RRRMMBTYAZUZLE-UHFFFAOYSA-N	0	0	455.356	6.404	1	5		JKBFRN
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34	ZINC000026472259	563028001	/nfs/dbraw/zinc/02/80/01/563028001.db2.gz	QQXNATNBNWNTAN-VWLOTQADSA-N	0	0	496.588	5.518	1	5		JKBFRN
C=COCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCCCC1	ZINC000026576398	563030561	/nfs/dbraw/zinc/03/05/61/563030561.db2.gz	VRZDTVIWVCZXEF-UHFFFAOYSA-O	0	0	462.632	6.592	1	5		JKBFRN
C=C1N=C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)[C@@H](/C=C/c2ccccc2)C1C(=O)OCC	ZINC000027523248	563045187	/nfs/dbraw/zinc/04/51/87/563045187.db2.gz	QPEKZONCKALHGN-RLQBCMQOSA-N	0	0	462.502	5.479	1	5		JKBFRN
O=C(CC[C@H](Oc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)C1CCN(c2ccc(F)cc2)CC1	ZINC000027630479	563047503	/nfs/dbraw/zinc/04/75/03/563047503.db2.gz	CKKSTBUHZHMYFV-MHZLTWQESA-N	0	0	480.511	6.259	1	5		JKBFRN
C[N+]1(CCO[P@](=O)([O-])OCCCCCCCCCCC=C2CCCCC2)CCOCC1	ZINC000027874128	563052489	/nfs/dbraw/zinc/05/24/89/563052489.db2.gz	WSQMQPAOKWEXFZ-UHFFFAOYSA-O	0	0	460.616	5.998	1	5		JKBFRN
COc1cc(-c2c3c(c(=O)oc4cc(O)ccc34)n3ccc4cc(O)c(OC)cc4c23)ccc1O	ZINC000028520903	563066338	/nfs/dbraw/zinc/06/63/38/563066338.db2.gz	UIEZQGRBCXSXNR-UHFFFAOYSA-N	0	0	469.449	5.153	1	5		JKBFRN
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C(C)C	ZINC000028523454	563066823	/nfs/dbraw/zinc/06/68/23/563066823.db2.gz	ZGFMULDJDHJZIP-UHFFFAOYSA-N	0	0	471.583	5.746	1	5		JKBFRN
Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21	ZINC000028525170	563067503	/nfs/dbraw/zinc/06/75/03/563067503.db2.gz	HZGJIOSMWNHYMM-UHFFFAOYSA-N	0	0	458.583	5.474	1	5		JKBFRN
Cc1ccc(-n2c(C)nc3c(-c4ccc(Br)cc4)nc4ccccc4c3c2=O)cc1	ZINC000028646073	563073230	/nfs/dbraw/zinc/07/32/30/563073230.db2.gz	XFMHFWCTJFLVHZ-UHFFFAOYSA-N	0	0	456.343	5.980	1	5		JKBFRN
COc1ccc2c(C[NH2+]CCCCCCCCCCC(=O)[O-])cc3cc4c(cc3c2c1)OCO4	ZINC000028706211	563075395	/nfs/dbraw/zinc/07/53/95/563075395.db2.gz	UODPAVJUIYTGLW-UHFFFAOYSA-N	0	0	465.590	6.415	1	5		JKBFRN
O=C(Nc1ccc2cc3ccc(NC(=O)c4ccc(Cl)cc4)cc3nc2c1)c1ccc(Cl)cc1	ZINC000028712665	563077138	/nfs/dbraw/zinc/07/71/38/563077138.db2.gz	BIIYPHNKQYUBBO-UHFFFAOYSA-N	0	0	486.358	7.199	1	5		JKBFRN
O=[N+]([O-])[C@@H]1[C@@H](c2ccsc2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br	ZINC000028713114	563077184	/nfs/dbraw/zinc/07/71/84/563077184.db2.gz	IXSXCEAPPBVNDB-TYPHKJRUSA-N	0	0	458.381	5.282	1	5		JKBFRN
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC[C@@H](O)C[N+](=O)[O-]	ZINC000028760980	563078226	/nfs/dbraw/zinc/07/82/26/563078226.db2.gz	URVNPCFXXZJZGQ-SECOHXRXSA-N	0	0	459.715	8.667	1	5		JKBFRN
CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3sc(-c4cccc([N+](=O)[O-])c4)nn32)s1	ZINC000028827010	563082636	/nfs/dbraw/zinc/08/26/36/563082636.db2.gz	SJJOSGWHLXBKSU-UHFFFAOYSA-N	0	0	462.516	5.115	1	5		JKBFRN
CC(C)(c1ccc(O)cc1)c1ccc(OCCCCNc2ccc([N+](=O)[O-])c3nonc32)cc1	ZINC000028861999	563083190	/nfs/dbraw/zinc/08/31/90/563083190.db2.gz	UUNVXERYOQSCPQ-UHFFFAOYSA-N	0	0	462.506	5.434	1	5		JKBFRN
CCc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1Cc1c(Cl)cccc1Cl	ZINC000028862948	563083368	/nfs/dbraw/zinc/08/33/68/563083368.db2.gz	LLBQTUMSGVWBPN-SNAWJCMRSA-N	0	0	476.385	5.944	1	5		JKBFRN
Cc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl	ZINC000028862822	563083379	/nfs/dbraw/zinc/08/33/79/563083379.db2.gz	COXWAYUMAGGCPQ-NSHDSACASA-N	0	0	450.347	5.737	1	5		JKBFRN
COc1cc2c(cc1OCc1ccncc1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2	ZINC000029126044	563095008	/nfs/dbraw/zinc/09/50/08/563095008.db2.gz	WEMZQAXRSYMMKL-UHFFFAOYSA-N	0	0	498.495	5.562	1	5		JKBFRN
CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@H](C)O3)[C@H](OCC)C[C@@H](c2ccccc2[N+](=O)[O-])O1	ZINC000029132865	563097477	/nfs/dbraw/zinc/09/74/77/563097477.db2.gz	QOLVZALCPIGQFF-PNHOKKKMSA-N	0	0	493.512	5.609	1	5		JKBFRN
C[N+](C)(C)CCO[P@](=O)([O-])OCCCCC=C1CCCCCCCCCCCCCC1	ZINC000029133998	563097668	/nfs/dbraw/zinc/09/76/68/563097668.db2.gz	AXXOBIUUAJJUAM-UHFFFAOYSA-O	0	0	460.660	7.398	1	5		JKBFRN
O=[N+]([O-])c1ccc2nc(-c3ccccc3)cc(Nc3ccc(OCC4CCCCC4)cc3)c2c1	ZINC000029339460	563100917	/nfs/dbraw/zinc/10/09/17/563100917.db2.gz	QMTLJEKFSABSQQ-UHFFFAOYSA-N	0	0	453.542	7.513	1	5		JKBFRN
CC[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000029394356	563102025	/nfs/dbraw/zinc/10/20/25/563102025.db2.gz	KCXHYGGBNFDKMD-BJKOFHAPSA-N	0	0	494.544	6.613	1	5		JKBFRN
CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1	ZINC000029394686	563102080	/nfs/dbraw/zinc/10/20/80/563102080.db2.gz	LEHCZMPJVACDMT-SFTDATJTSA-N	0	0	494.573	5.665	1	5		JKBFRN
CC[C@H](c1ccc(O)cc1)[C@H](CSCCNc1ccc([N+](=O)[O-])c2nonc21)c1ccc(O)cc1	ZINC000029394689	563102094	/nfs/dbraw/zinc/10/20/94/563102094.db2.gz	LEHCZMPJVACDMT-NHCUHLMSSA-N	0	0	494.573	5.665	1	5		JKBFRN
NC(=O)[C@@H](Cc1ccccc1)N(Cc1cc(-c2ccccc2Cl)on1)Cc1ccc([N+](=O)[O-])cc1	ZINC000029548310	563106077	/nfs/dbraw/zinc/10/60/77/563106077.db2.gz	CBVUOWILHTWDDD-XMMPIXPASA-N	0	0	490.947	5.002	1	5		JKBFRN
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1cc(C(F)(F)F)ccc1Cl	ZINC000031495615	563108125	/nfs/dbraw/zinc/10/81/25/563108125.db2.gz	FLTJRFADHRUGBZ-UHFFFAOYSA-N	0	0	464.105	6.591	1	5		JKBFRN
O=C1c2ccccc2CS[C@]12ON=C(c1ccc(Cl)cc1)[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000031909960	563109135	/nfs/dbraw/zinc/10/91/35/563109135.db2.gz	AUYAUUMMBWPIBH-REWPJTCUSA-N	0	0	450.903	5.592	1	5		JKBFRN
CCc1ccccc1-n1c(=O)c2ccccc2nc1[C@@H](C)N(C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000035090258	563119101	/nfs/dbraw/zinc/11/91/01/563119101.db2.gz	FOUHEXSQWAAWND-LRXXLLMYSA-N	0	0	482.540	5.089	1	5		JKBFRN
CCc1ccccc1-n1c(=O)c2ccccc2nc1[C@H](C)N(C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000035090260	563119108	/nfs/dbraw/zinc/11/91/08/563119108.db2.gz	FOUHEXSQWAAWND-DGDHUYAWSA-N	0	0	482.540	5.089	1	5		JKBFRN
CC(C)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000036189678	563124041	/nfs/dbraw/zinc/12/40/41/563124041.db2.gz	ZFXRZGCZDCRDBC-RPVOLQBWSA-N	0	0	495.664	5.816	1	5		JKBFRN
COc1ccc(-c2oc(=O)c3cc(OC)c(OC)cc3c2/C=C/c2cccc([N+](=O)[O-])c2)cc1	ZINC000036388794	563129669	/nfs/dbraw/zinc/12/96/69/563129669.db2.gz	SQDQJJQPARSQQC-KPKJPENVSA-N	0	0	459.454	5.564	3	5		JKBFRN
CSc1ccc(Cc2nnc3sc(-c4ccc(-c5ccc(Cl)cc5[N+](=O)[O-])o4)nn23)cc1	ZINC000040423281	563142266	/nfs/dbraw/zinc/14/22/66/563142266.db2.gz	NVVJNZBIPGGJTA-UHFFFAOYSA-N	0	0	483.962	5.987	1	5		JKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N([C@H]2CCCC[C@@H]2C2CCCCC2)C1	ZINC000040764249	563148217	/nfs/dbraw/zinc/14/82/17/563148217.db2.gz	WDHRTPQZLVZIPX-KHMDJKJYSA-N	0	0	496.695	6.939	1	5		JKBFRN
CCc1cccc2c1CNc1c(cccc1CCc1ccccc1)C=C2COc1cccc([N+](=O)[O-])c1	ZINC000040764408	563148330	/nfs/dbraw/zinc/14/83/30/563148330.db2.gz	IGWUMALJWBDIHI-UHFFFAOYSA-N	0	0	490.603	7.488	1	5		JKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@H]1CC(=O)N(c2cccc3c2CCCC3)C1	ZINC000040767126	563148444	/nfs/dbraw/zinc/14/84/44/563148444.db2.gz	IZYRSDMGLHGGLX-DEOSSOPVSA-N	0	0	462.593	5.883	1	5		JKBFRN
O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)Cn3cccn3)c(Cc3ccccc3)cc2c1	ZINC000043013981	563164366	/nfs/dbraw/zinc/16/43/66/563164366.db2.gz	LRSOTOUOZRFQRD-RUZDIDTESA-N	0	0	484.487	5.595	1	5		JKBFRN
CCOc1ccc2nc3c(ccc4nc5c6cccnc6c6ncccc6c5nc43)c3[nH]ccc1c23	ZINC000043019236	563164764	/nfs/dbraw/zinc/16/47/64/563164764.db2.gz	MOBKWEYMPJOIOK-UHFFFAOYSA-N	0	0	466.504	6.461	1	5		JKBFRN
COc1cccc(Nc2cncc(-c3cc4c(cnc5cc(OC)c(OC)cc54)c(N)n3)c2)c1	ZINC000045260009	563183143	/nfs/dbraw/zinc/18/31/43/563183143.db2.gz	WSQRQAZEPACXCT-UHFFFAOYSA-N	0	0	453.502	5.197	1	5		JKBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(C(F)(F)F)c(Cl)c3)cc1)C2	ZINC000045284632	563183692	/nfs/dbraw/zinc/18/36/92/563183692.db2.gz	KQPNDDSYIOAIQH-HNNXBMFYSA-N	0	0	453.804	5.108	1	5		JKBFRN
COc1ccccc1Nc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1Nc1cccc(Cl)c1	ZINC000045317658	563187616	/nfs/dbraw/zinc/18/76/16/563187616.db2.gz	DUSQFTZRBAXWBQ-UHFFFAOYSA-N	0	0	466.841	5.595	1	5		JKBFRN
COc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c3c(ncn4c(=O)c5ccccc5nc34)n2)cc1	ZINC000045350420	563191710	/nfs/dbraw/zinc/19/17/10/563191710.db2.gz	VPFHGGRTDLFJBN-UHFFFAOYSA-N	0	0	475.464	5.042	1	5		JKBFRN
COc1ccc(-c2sc3ccccc3c2C(=O)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1	ZINC000045353103	563192003	/nfs/dbraw/zinc/19/20/03/563192003.db2.gz	ZAIUZZNJXGJDBD-UHFFFAOYSA-N	0	0	479.510	5.742	1	5		JKBFRN
Cc1ccc(-c2cc(Cc3ccco3)c3c(ncn4c(=O)c5cc(Br)ccc5nc34)n2)cc1	ZINC000045386087	563194479	/nfs/dbraw/zinc/19/44/79/563194479.db2.gz	KENBAOQDFXYXBW-UHFFFAOYSA-N	0	0	497.352	5.713	1	5		JKBFRN
CN1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H](Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)[C@@]3(C)CC[C@@H]12	ZINC000049020508	563197616	/nfs/dbraw/zinc/19/76/16/563197616.db2.gz	GDXIEHNAPRBDFJ-XUKKSVFASA-N	0	0	493.570	6.258	1	5		JKBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(-c3ccccc3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049087558	563201544	/nfs/dbraw/zinc/20/15/44/563201544.db2.gz	CTZLYJWPYGMMPN-MHZLTWQESA-N	0	0	498.535	5.413	1	5		JKBFRN
COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc4ccc5cccc6ccc3c4c56)C[C@H]1C=N2	ZINC000049808076	563204287	/nfs/dbraw/zinc/20/42/87/563204287.db2.gz	YTOWEZWSSPIMHP-NRFANRHFSA-N	0	0	458.517	6.573	1	5		JKBFRN
COc1ccccc1[C@@H]1S[C@@H]2C(=NO[C@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1	ZINC000049808461	563204342	/nfs/dbraw/zinc/20/43/42/563204342.db2.gz	KZRFJNGEKILSPF-FUDKSRODSA-N	0	0	451.479	5.448	1	5		JKBFRN
COc1ccc(NC(=O)Nc2ccc3c(c2)/C(=C\c2ccc(-c4cccc([N+](=O)[O-])c4)o2)C(=O)N3)cc1	ZINC000053243804	563205405	/nfs/dbraw/zinc/20/54/05/563205405.db2.gz	KHYAGBUPIRSTQB-HZHRSRAPSA-N	0	0	496.479	6.000	1	5		JKBFRN
Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000053314686	563205921	/nfs/dbraw/zinc/20/59/21/563205921.db2.gz	LHKBTXNCBAVACB-UHFFFAOYSA-N	0	0	492.713	7.072	1	5		JKBFRN
Cc1cc([N+](=O)[O-])cc(C)c1OCCCCCCCCCCN1C(=O)c2ccccc2C1=O	ZINC000058649795	563208599	/nfs/dbraw/zinc/20/85/99/563208599.db2.gz	YHHIPMIGPAMYNI-UHFFFAOYSA-N	0	0	452.551	6.007	1	5		JKBFRN
CC(=O)[C@@H]1O[C@]1(O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C	ZINC000013397678	571700785	/nfs/dbraw/zinc/70/07/85/571700785.db2.gz	YDOUJCMZGQTKDH-ZJXRRUNYSA-N	0	0	488.712	8.199	1	5	endogenous,in-man	JKBFRN
CCCC/C=C\CCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000038791448	717126031	/nfs/dbraw/zinc/12/60/31/717126031.db2.gz	CSVZQGDLAXUFQD-XXXZYALBSA-O	0	0	480.647	5.461	1	5		JKBFRN
COc1cc2c(=O)c3c(O)c(CCC=C(C)C)c(O)c(CCC=C(C)C)c3oc2c(O)c1OC	ZINC000095485974	560062036	/nfs/dbraw/zinc/06/20/36/560062036.db2.gz	XXSUKSFTNUMUHI-UHFFFAOYSA-N	0	0	468.546	5.878	1	5	biogenic,in-vitro	JKBFRN
COc1cc(O)c(Cc2ccc(O)cc2)c2ccc3c(ccc(O)c3Cc3ccc(O)cc3)c12	ZINC000013378064	560215706	/nfs/dbraw/zinc/21/57/06/560215706.db2.gz	GEUHSSNGWHSGHA-UHFFFAOYSA-N	0	0	452.506	6.006	1	5	biogenic,in-vitro	JKBFRN
S=c1[nH]nc(Cn2c3ccc(Br)cc3c3nc4ccccc4nc32)n1C1CCCCC1	ZINC000001860809	562923610	/nfs/dbraw/zinc/92/36/10/562923610.db2.gz	QKWCHGIAVAZNMX-UHFFFAOYSA-N	0	0	493.434	6.308	1	5		JKBFRN
COc1cc(C(=O)n2c3ccc(Br)cc3c3nc4ccccc4nc32)cc(OC)c1OC	ZINC000001860786	562923625	/nfs/dbraw/zinc/92/36/25/562923625.db2.gz	OTMRFEOAUMEFSY-UHFFFAOYSA-N	0	0	492.329	5.215	1	5		JKBFRN
Nc1c(-c2ccc(Cl)c(Cl)c2)c2ccc([N+](=O)[O-])cc2c(=O)n1-c1nc2ccccc2s1	ZINC000001861471	562923732	/nfs/dbraw/zinc/92/37/32/562923732.db2.gz	KMLKJYGOJNWQMQ-UHFFFAOYSA-N	0	0	483.336	6.065	1	5		JKBFRN
COc1oc([C@@H]2C[C@@]3(CO2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@]2(C)C=C(C)C=C(C)[C@@H]23)c(C)c(=O)c1C	ZINC000003985916	562931539	/nfs/dbraw/zinc/93/15/39/562931539.db2.gz	DXCYJJKWPZZHNZ-KAKVGEDNSA-N	0	0	477.557	5.947	1	5	in-vitro	JKBFRN
O=[N+]([O-])c1ccc(Cl)c([C@H]2CC(c3cccc4ccccc43)=Nc3ccccc3[S@@]2=O)c1	ZINC000005810701	562934943	/nfs/dbraw/zinc/93/49/43/562934943.db2.gz	YSEGBBFOGYVBHK-NLGDKJDOSA-N	0	0	460.942	6.775	1	5		JKBFRN
O=C(Nc1ccc2cc3ccccc3cc2c1)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O	ZINC000005983638	562935994	/nfs/dbraw/zinc/93/59/94/562935994.db2.gz	PZVCFNYDKQQTKZ-UHFFFAOYSA-N	0	0	491.981	5.797	1	5		JKBFRN
COc1cc([C@H]2S/C(=C/c3ccccc3)C(=O)N2c2cccc([N+](=O)[O-])c2)cc(OC)c1OC	ZINC000006003757	562936129	/nfs/dbraw/zinc/93/61/29/562936129.db2.gz	NTYZVUITGAEFLS-LWRBDHNKSA-N	0	0	478.526	5.440	1	5		JKBFRN
O=[N+]([O-])c1ccc2c(c1)C1=NN(c3ccccc3)[C@H](c3ccccc3Br)[C@@H]1CCC2	ZINC000006041296	562936702	/nfs/dbraw/zinc/93/67/02/562936702.db2.gz	XJCLRQALYIQTDK-HYBUGGRVSA-N	0	0	462.347	6.275	1	5		JKBFRN
CC1(C)O[C@@H](C(=O)Nc2cc3c4ccccc4ccc3c3ccccc23)[C@H](C(=O)N2CCCCC2)O1	ZINC000006041708	562936732	/nfs/dbraw/zinc/93/67/32/562936732.db2.gz	BTAWMAVYABIPDI-KAYWLYCHSA-N	0	0	482.580	5.617	1	5		JKBFRN
COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2C)cs1	ZINC000008672351	562949840	/nfs/dbraw/zinc/94/98/40/562949840.db2.gz	IKFYVRANIDGVCD-UHFFFAOYSA-N	0	0	467.532	5.488	3	5		JKBFRN
CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2C)cs1	ZINC000008672321	562949872	/nfs/dbraw/zinc/94/98/72/562949872.db2.gz	IEKSKMKDIPFORQ-UHFFFAOYSA-N	0	0	481.559	5.878	3	5		JKBFRN
Cc1nc(C(=O)Nc2ccc(Cl)cc2)sc1[C@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000012726758	562960869	/nfs/dbraw/zinc/96/08/69/562960869.db2.gz	ZLWCVYIZBHSHSA-NRFANRHFSA-N	0	0	456.911	5.305	3	5		JKBFRN
CC(C)CCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000013310871	562962054	/nfs/dbraw/zinc/96/20/54/562962054.db2.gz	RQCNXHQIZGDHRA-RUZDIDTESA-O	0	0	496.690	5.931	1	5		JKBFRN
COCCOc1cc2nc3ncnc(Nc4cc(OC)c(Cl)cc4Cl)c3cc2cc1OC	ZINC000013538134	562972932	/nfs/dbraw/zinc/97/29/32/562972932.db2.gz	JRWHIOPNOPWQDU-UHFFFAOYSA-N	0	0	475.332	5.271	1	5		JKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccccc2F)cc1	ZINC000013584458	562976224	/nfs/dbraw/zinc/97/62/24/562976224.db2.gz	CFKXCKYJXCFJFA-UHFFFAOYSA-N	0	0	471.517	5.881	1	5		JKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccc(F)cc2)cc1	ZINC000013584460	562976230	/nfs/dbraw/zinc/97/62/30/562976230.db2.gz	RIQJZHNIFCUNCE-UHFFFAOYSA-N	0	0	471.517	5.881	1	5		JKBFRN
CCCCC(CCCC)CCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC	ZINC000013602629	562978429	/nfs/dbraw/zinc/97/84/29/562978429.db2.gz	GSDOXSAJXYAHMM-XMMPIXPASA-O	0	0	482.663	5.805	1	5		JKBFRN
O=C(/C=C/c1ccc(Sc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1)NCCCN1CCCC1=O	ZINC000013814839	562996279	/nfs/dbraw/zinc/99/62/79/562996279.db2.gz	JMKWZXFWHSLFSK-WEVVVXLNSA-N	0	0	494.400	5.195	1	5		JKBFRN
COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C)C=CC(C)(C)O4	ZINC000015248824	563011498	/nfs/dbraw/zinc/01/14/98/563011498.db2.gz	XDMFZDJOFFBFDK-LICLKQGHSA-N	0	0	476.569	6.785	1	5	biogenic,in-vitro	JKBFRN
NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1	ZINC000015937526	563012377	/nfs/dbraw/zinc/01/23/77/563012377.db2.gz	OASRCDAJBDJIBO-QFIPXVFZSA-N	0	0	487.000	5.048	3	5		JKBFRN
Fc1nc(Sc2ncnc3[nH]cnc32)nc(-c2c3ccccc3c3sc4ccccc4n32)n1	ZINC000017222405	563013931	/nfs/dbraw/zinc/01/39/31/563013931.db2.gz	QONWIXBYJFPZDE-UHFFFAOYSA-N	0	0	470.518	5.116	1	5		JKBFRN
CCCCC/C=C\C/C=C\CCCCCCC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCC	ZINC000026500399	563029104	/nfs/dbraw/zinc/02/91/04/563029104.db2.gz	FZPZIQNXNCVEQW-DPPFURQOSA-O	0	0	490.686	7.045	1	5		JKBFRN
CN(C)C(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(ccc3ccccc32)c1	ZINC000026579882	563031387	/nfs/dbraw/zinc/03/13/87/563031387.db2.gz	VTXOHAWXOIOHKT-UHFFFAOYSA-N	0	0	473.498	6.495	1	5		JKBFRN
CCCc1cc2nc1ccc1[nH]c(cc1CCO)c1cc(CCO)c(ccc3[nH]c2cc3CCC)n1	ZINC000026673304	563033403	/nfs/dbraw/zinc/03/34/03/563033403.db2.gz	YSPNUVYIXWXJQK-UHFFFAOYSA-N	0	0	482.628	5.845	1	5		JKBFRN
O=C(OCc1ccc(Cl)cc1)[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21	ZINC000026750945	563035269	/nfs/dbraw/zinc/03/52/69/563035269.db2.gz	BDQKQZBSECLBLP-HHHXNRCGSA-N	0	0	481.935	6.645	1	5		JKBFRN
COc1ccc(COC(=O)[C@@H](c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc32)cc1	ZINC000026752128	563035352	/nfs/dbraw/zinc/03/53/52/563035352.db2.gz	XRBYSZSXEPYWSC-NDEPHWFRSA-N	0	0	477.516	6.001	1	5		JKBFRN
O=[N+]([O-])c1cc2c(cc1N1CCN(c3ccccc3)CC1)ncnc2NCCc1ccc(Cl)cc1	ZINC000027631189	563047600	/nfs/dbraw/zinc/04/76/00/563047600.db2.gz	NSSDGZAYAZTTEC-UHFFFAOYSA-N	0	0	488.979	5.173	1	5		JKBFRN
CCN(CC)c1cc(Nc2c3ccc(Cl)cc3nc3nc(N)nc(N)c32)cc(N(CC)CC)c1O	ZINC000028366766	563062044	/nfs/dbraw/zinc/06/20/44/563062044.db2.gz	KPSMKVLNHOITSF-UHFFFAOYSA-N	0	0	495.031	5.137	1	5		JKBFRN
[O-][N+]1(CCC(c2ccccc2)c2ccccc2)CCC(O)(c2cccc(C(F)(F)F)c2)CC1	ZINC000028384286	563063130	/nfs/dbraw/zinc/06/31/30/563063130.db2.gz	ZGZZPQUSXMOPHW-UHFFFAOYSA-N	0	0	455.520	6.224	1	5		JKBFRN
Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccc(F)cc1	ZINC000028646056	563073218	/nfs/dbraw/zinc/07/32/18/563073218.db2.gz	YDTZXUKRIDKPKZ-UHFFFAOYSA-N	0	0	460.306	5.811	1	5		JKBFRN
Cc1nc2c(-c3ccc(Cl)cc3)nc3ccccc3c2c(=O)n1-c1cccc(Br)c1	ZINC000028646038	563073242	/nfs/dbraw/zinc/07/32/42/563073242.db2.gz	SVCIRRHEWQUNQA-UHFFFAOYSA-N	0	0	476.761	6.325	1	5		JKBFRN
C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCCCCCCCC1C2CC3CC(C2)CC1C3	ZINC000028712519	563077059	/nfs/dbraw/zinc/07/70/59/563077059.db2.gz	BQUUGTRJPBACGM-UHFFFAOYSA-O	0	0	472.671	6.800	1	5		JKBFRN
O=C(Nc1ccc2cc3ccc(NC(=O)c4ccc(F)cc4)cc3nc2c1)c1ccc(F)cc1	ZINC000028712666	563077156	/nfs/dbraw/zinc/07/71/56/563077156.db2.gz	LSWKBJOELKEXST-UHFFFAOYSA-N	0	0	453.448	6.171	1	5		JKBFRN
CCc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(F)cccc1F	ZINC000028862988	563083377	/nfs/dbraw/zinc/08/33/77/563083377.db2.gz	CNBYEBZABPYAED-VBROQKIQSA-N	0	0	457.502	5.476	1	5		JKBFRN
Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1-c1csc(Nc2ccc(Cl)cc2)n1	ZINC000029051457	563093119	/nfs/dbraw/zinc/09/31/19/563093119.db2.gz	NTKNOBAIWAWICE-UHFFFAOYSA-N	0	0	471.951	6.133	1	5		JKBFRN
CC(C)c1ccc2nc3ccc(C(=O)NCCN(c4ccccc4)c4ccccc4)cn3c(=O)c2c1	ZINC000029401019	563102533	/nfs/dbraw/zinc/10/25/33/563102533.db2.gz	LYYRRURNIAVERP-UHFFFAOYSA-N	0	0	476.580	5.539	1	5		JKBFRN
CC[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000029401631	563102631	/nfs/dbraw/zinc/10/26/31/563102631.db2.gz	MLORPVDQFWDMDN-BJKOFHAPSA-N	0	0	493.560	6.646	1	5		JKBFRN
O=C1c2ccccc2CS[C@@]12ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000031909953	563109131	/nfs/dbraw/zinc/10/91/31/563109131.db2.gz	AUYAUUMMBWPIBH-NFBKMPQASA-N	0	0	450.903	5.592	1	5		JKBFRN
CCCCc1ccc(C(=O)NCCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1	ZINC000034946794	563117507	/nfs/dbraw/zinc/11/75/07/563117507.db2.gz	CCPKMMCQKCPEQC-UHFFFAOYSA-N	0	0	474.561	5.796	1	5		JKBFRN
CC(C)(C)CC(C)(C)Nc1c(-c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccn21	ZINC000035191003	563119303	/nfs/dbraw/zinc/11/93/03/563119303.db2.gz	RVVIXDJHAIBRGQ-UHFFFAOYSA-N	0	0	486.572	6.755	1	5		JKBFRN
O=C1c2ccccc2[C@](O[C@H]2CC[C@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000035880582	563121079	/nfs/dbraw/zinc/12/10/79/563121079.db2.gz	RTMYOLAVEDNGOT-AOJNWGRGSA-N	0	0	478.932	5.035	1	5		JKBFRN
Oc1cccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4ccc(cc5nc2CC5)n4)[nH]3)c1	ZINC000040392542	563137985	/nfs/dbraw/zinc/13/79/85/563137985.db2.gz	RCORDTNGBIMRNT-UHFFFAOYSA-N	0	0	480.571	7.417	1	5		JKBFRN
COc1cc2c(c3nc4ccc5ccccc5c4c(OC)c13)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2	ZINC000040563879	563145311	/nfs/dbraw/zinc/14/53/11/563145311.db2.gz	WOOQPSTXMYTAFS-KAYWLYCHSA-N	0	0	489.524	5.265	1	5		JKBFRN
Cn1cncc1[C@@](O)(c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1)c1ccc(Cl)cc1	ZINC000040862882	563150399	/nfs/dbraw/zinc/15/03/99/563150399.db2.gz	BGPYMDMNVGGKAW-RUZDIDTESA-N	0	0	459.889	5.679	1	5		JKBFRN
COc1ccc([C@](O)(c2cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3o2)c2cncn2C)cc1	ZINC000040897899	563154120	/nfs/dbraw/zinc/15/41/20/563154120.db2.gz	IFKAALRNWXMIOI-AREMUKBSSA-N	0	0	455.470	5.034	1	5		JKBFRN
O=C(NCCC(c1ccccc1)c1ccccc1)[C@H](c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000040918101	563156105	/nfs/dbraw/zinc/15/61/05/563156105.db2.gz	BQMLVIPNBYBAFL-MUUNZHRXSA-N	0	0	450.538	6.065	1	5		JKBFRN
O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccccc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2	ZINC000040953670	563160233	/nfs/dbraw/zinc/16/02/33/563160233.db2.gz	OSESOAXWBBLIST-IBGZPJMESA-N	0	0	494.536	5.431	1	5		JKBFRN
O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccccc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2	ZINC000040953668	563160251	/nfs/dbraw/zinc/16/02/51/563160251.db2.gz	OSESOAXWBBLIST-LJQANCHMSA-N	0	0	494.536	5.431	1	5		JKBFRN
O=C(CCc1ccc(OCc2ccccc2)c(O)c1)OC/C=C\c1ccc(F)c([N+](=O)[O-])c1	ZINC000043012387	563164196	/nfs/dbraw/zinc/16/41/96/563164196.db2.gz	BGPXMJZZZOUXDK-DAXSKMNVSA-N	0	0	451.450	5.208	1	5		JKBFRN
COc1ccc(Nc2cncc(-c3cc4c(cnc5cc(OC)c(OC)cc54)c(N)n3)c2)cc1	ZINC000045259635	563183022	/nfs/dbraw/zinc/18/30/22/563183022.db2.gz	QFULRUKOKBRSMC-UHFFFAOYSA-N	0	0	453.502	5.197	1	5		JKBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3cccc(OCc4ccccc4)c3)cc1)C2	ZINC000045334374	563189363	/nfs/dbraw/zinc/18/93/63/563189363.db2.gz	JXZTXVYIOCQUKK-DEOSSOPVSA-N	0	0	457.486	5.015	1	5		JKBFRN
O=[N+]([O-])c1cccc(-n2nc(NCc3ccc(Cl)cc3)nc2-c2ccc(F)c(C(F)(F)F)c2)c1	ZINC000045325188	563189423	/nfs/dbraw/zinc/18/94/23/563189423.db2.gz	DDGCDVBVVRVLFF-UHFFFAOYSA-N	0	0	491.832	6.266	1	5		JKBFRN
COc1cc(O)c2c(c1)c1cc(OCc3ccccc3)c(OCc3ccccc3)cc1oc2=O	ZINC000045347758	563191414	/nfs/dbraw/zinc/19/14/14/563191414.db2.gz	LRBJGXHSHSOQHD-UHFFFAOYSA-N	0	0	454.478	5.818	1	5		JKBFRN
O=[N+]([O-])c1ccc2oc(SCc3ccc(CSc4nc5cc([N+](=O)[O-])ccc5o4)cc3)nc2c1	ZINC000045388539	563194815	/nfs/dbraw/zinc/19/48/15/563194815.db2.gz	TUVMIASESHGFDK-UHFFFAOYSA-N	0	0	494.510	6.370	1	5		JKBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(-c3ccccc3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049087561	563201535	/nfs/dbraw/zinc/20/15/35/563201535.db2.gz	CTZLYJWPYGMMPN-HHHXNRCGSA-N	0	0	498.535	5.413	1	5		JKBFRN
O=c1cc(COc2ccc(-c3cc(-c4ccccc4)nc(=S)[nH]3)cc2)c2c(ccc3ccccc32)o1	ZINC000049803652	563204210	/nfs/dbraw/zinc/20/42/10/563204210.db2.gz	CLQKTNNHAHARCW-UHFFFAOYSA-N	0	0	488.568	7.312	1	5		JKBFRN
COc1ccccc1[C@@H]1S[C@@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1	ZINC000049808459	563204358	/nfs/dbraw/zinc/20/43/58/563204358.db2.gz	KZRFJNGEKILSPF-GIWBLDEGSA-N	0	0	451.479	5.448	1	5		JKBFRN
Cc1cc(Cl)c([N+](=O)[O-])c(C)c1OCCCCCCCCCCN1C(=O)c2ccccc2C1=O	ZINC000058582656	563207832	/nfs/dbraw/zinc/20/78/32/563207832.db2.gz	UGLVUWWYNWYYMS-UHFFFAOYSA-N	0	0	486.996	6.661	1	5		JKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N([C@H]2CCCC[C@H]2C2CCCCC2)C1	ZINC000058604219	563208472	/nfs/dbraw/zinc/20/84/72/563208472.db2.gz	WDHRTPQZLVZIPX-ZVAUBVARSA-N	0	0	496.695	6.939	1	5		JKBFRN
CC(=O)[C@@H]1O[C@@]1(O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C	ZINC000013397681	571700657	/nfs/dbraw/zinc/70/06/57/571700657.db2.gz	YDOUJCMZGQTKDH-BPNCRRSXSA-N	0	0	488.712	8.199	1	5	endogenous,in-man	JKBFRN
CC(=O)[C@H]1O[C@@]1(O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C	ZINC000013397687	571700728	/nfs/dbraw/zinc/70/07/28/571700728.db2.gz	YDOUJCMZGQTKDH-WWZPIADTSA-N	0	0	488.712	8.199	1	5	endogenous,in-man	JKBFRN
CC(C)CCCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000038803196	717126631	/nfs/dbraw/zinc/12/66/31/717126631.db2.gz	ZPJWPZLMXOCFJZ-XMMPIXPASA-O	0	0	482.663	5.541	1	5		JKBFRN
C[N+](C)(C)[C@H]1CCCC[C@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1	ZINC000028712524	717115859	/nfs/dbraw/zinc/11/58/59/717115859.db2.gz	ZBEORDZSEHCNHX-IZZNHLLZSA-O	0	0	472.671	7.539	1	5		JKBFRN
C[N+](C)(C)CCO[P@@](=O)([O-])OCCC12C[C@@H]3C[C@@H](CC(CCOCc4ccccc4)(C3)C1)C2	ZINC000058583280	717131034	/nfs/dbraw/zinc/13/10/34/717131034.db2.gz	IBVZQPMMKNNAQS-JVOXHRMMSA-O	0	0	480.606	5.410	1	5		JKBFRN
CC(C)(C)CC(C)(C)c1ccc(OCCO[P@@](=O)([O-])OCC[N+](C)(C)Cc2ccccc2)cc1	ZINC000096915620	717141497	/nfs/dbraw/zinc/14/14/97/717141497.db2.gz	INGFADMORBTDEK-UHFFFAOYSA-O	0	0	492.617	6.189	1	5		JKBFRN
COc1cc(O)c(-c2c(O)cc(OC)c3c4ccc(O)cc4ccc23)c2ccc3cc(O)ccc3c12	ZINC000015274407	291589444	/nfs/dbraw/zinc/58/94/44/291589444.db2.gz	CNLFNDMTGHNGIV-UHFFFAOYSA-N	0	0	478.500	6.806	1	5	biogenic,in-vitro	JKBFRN
COc1ccc(N2C(=O)c3c4[nH]c5ccc(OC)cc5c4c4ccc(C(C)(C)C)cc4c3C2=O)cc1	ZINC000001634937	562921956	/nfs/dbraw/zinc/92/19/56/562921956.db2.gz	SMQXLJIANBDNHF-UHFFFAOYSA-N	0	0	478.548	6.590	1	5		JKBFRN
O=C(c1ccccc1)c1ccc2[nH]c(=O)c3ccccc3ssc3ccccc3c(=O)[nH]c2c1	ZINC000001643650	562922212	/nfs/dbraw/zinc/92/22/12/562922212.db2.gz	KPBGGXUEWQCVBP-UHFFFAOYSA-N	0	0	482.586	6.126	1	5		JKBFRN
COC(=O)c1c2c3cc4ccccc4c(O)c3n(CCc3ccc(OC)c(OC)c3)c2ccc1O	ZINC000001663324	562923142	/nfs/dbraw/zinc/92/31/42/562923142.db2.gz	FIUVOTYEZXEQOO-UHFFFAOYSA-N	0	0	471.509	5.405	1	5		JKBFRN
COc1cccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1[N+](=O)[O-]	ZINC000001996701	562924246	/nfs/dbraw/zinc/92/42/46/562924246.db2.gz	HLPYTHVNPSSCNQ-YRNVUSSQSA-N	0	0	464.565	6.698	1	5		JKBFRN
O=[N+]([O-])c1ccc(Cl)c([C@@H]2CC(c3cccc4ccccc43)=Nc3ccccc3[S@]2=O)c1	ZINC000005810695	562934982	/nfs/dbraw/zinc/93/49/82/562934982.db2.gz	YSEGBBFOGYVBHK-UKJJDJLKSA-N	0	0	460.942	6.775	1	5		JKBFRN
COc1cc([C@H]2S/C(=C/c3ccccc3)C(=O)N2c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000006003753	562936123	/nfs/dbraw/zinc/93/61/23/562936123.db2.gz	BYNKPXKXCGQSQH-RTOMEVGKSA-N	0	0	478.526	5.440	1	5		JKBFRN
COc1cc([C@@H]2S/C(=C/c3ccccc3)C(=O)N2c2cccc([N+](=O)[O-])c2)cc(OC)c1OC	ZINC000006003761	562936132	/nfs/dbraw/zinc/93/61/32/562936132.db2.gz	NTYZVUITGAEFLS-KGONEIDKSA-N	0	0	478.526	5.440	1	5		JKBFRN
O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl	ZINC000013487485	562967755	/nfs/dbraw/zinc/96/77/55/562967755.db2.gz	WNZKUFMPFXHFKL-UHFFFAOYSA-N	0	0	486.336	6.621	1	5		JKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccsc2)cc1	ZINC000013584472	562976206	/nfs/dbraw/zinc/97/62/06/562976206.db2.gz	XLNPCLXWDNGPNS-UHFFFAOYSA-N	0	0	459.556	5.804	1	5		JKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2cccs2)cc1	ZINC000013584470	562976228	/nfs/dbraw/zinc/97/62/28/562976228.db2.gz	FALPNWUGUXVWDF-UHFFFAOYSA-N	0	0	459.556	5.804	1	5		JKBFRN
CCCCC(CCCC)CCCCCCOC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC	ZINC000013602626	562978448	/nfs/dbraw/zinc/97/84/48/562978448.db2.gz	GSDOXSAJXYAHMM-DEOSSOPVSA-O	0	0	482.663	5.805	1	5		JKBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2nc(NC2CCCC2)n3Cc2ccccc2)cc1	ZINC000013607500	562978926	/nfs/dbraw/zinc/97/89/26/562978926.db2.gz	YTTXPXSEAVPIKY-UHFFFAOYSA-N	0	0	460.563	5.430	1	5		JKBFRN
O=C(Nc1ccc(-c2csc(Nc3ccccc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1	ZINC000013682558	562984248	/nfs/dbraw/zinc/98/42/48/562984248.db2.gz	XVXVKOFOZVWKAM-UHFFFAOYSA-N	0	0	484.459	6.733	3	5		JKBFRN
CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000013737281	562986117	/nfs/dbraw/zinc/98/61/17/562986117.db2.gz	REPLDDGMOISVCL-SANMLTNESA-N	0	0	474.605	6.494	1	5		JKBFRN
O=C(Nc1cccc(-c2csc(Nc3ccccc3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1	ZINC000015925040	563011800	/nfs/dbraw/zinc/01/18/00/563011800.db2.gz	WMCMIKLZMKKSLU-UHFFFAOYSA-N	0	0	484.459	6.733	3	5		JKBFRN
NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1	ZINC000015937524	563012357	/nfs/dbraw/zinc/01/23/57/563012357.db2.gz	OASRCDAJBDJIBO-JOCHJYFZSA-N	0	0	487.000	5.048	3	5		JKBFRN
Nc1nc2c3nc(Nc4ccccc4)sc3nc(=S)n2c2sc(Nc3ccccc3)nc21	ZINC000017220638	563013906	/nfs/dbraw/zinc/01/39/06/563013906.db2.gz	ATMIIBWMPPQCBP-UHFFFAOYSA-N	0	0	474.600	5.748	1	5		JKBFRN
O[C@H]1c2cc3ccc(n3)c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c(n2)[C@@H]1O)[nH]3	ZINC000026162055	563022910	/nfs/dbraw/zinc/02/29/10/563022910.db2.gz	MFHYGFIVJZPMFC-ACHIHNKUSA-N	0	0	496.570	6.693	1	5		JKBFRN
O=[N+]([O-])c1ccccc1S(=O)(=O)n1c2cc(Cl)c(Cl)cc2nc1SCc1ccccn1	ZINC000026568847	563029848	/nfs/dbraw/zinc/02/98/48/563029848.db2.gz	OTOLMMBLKQHXKQ-UHFFFAOYSA-N	0	0	495.369	5.176	1	5		JKBFRN
O=[N+]([O-])c1ccc(S(=O)(=O)n2c3cc(Cl)c(Cl)cc3nc2SCc2ccccn2)cc1	ZINC000026568850	563029858	/nfs/dbraw/zinc/02/98/58/563029858.db2.gz	IGAXSVRIKIJQSE-UHFFFAOYSA-N	0	0	495.369	5.176	1	5		JKBFRN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1	ZINC000026747512	563035066	/nfs/dbraw/zinc/03/50/66/563035066.db2.gz	KKKZIJAWZWHALO-UHFFFAOYSA-N	0	0	495.988	5.028	1	5		JKBFRN
O=C(OCc1ccc2c(c1)OCO2)[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc21	ZINC000026751651	563035246	/nfs/dbraw/zinc/03/52/46/563035246.db2.gz	WDCUHHNJZSWUFN-NDEPHWFRSA-N	0	0	491.499	5.721	1	5		JKBFRN
Cc1cc(SCCn2cccc2)c2cc3c(SCCn4cccc4)cc(C)nc3c(C)c2n1	ZINC000027321096	563042799	/nfs/dbraw/zinc/04/27/99/563042799.db2.gz	LJJIJVJXFVGRRB-UHFFFAOYSA-N	0	0	472.683	6.896	1	5		JKBFRN
CC(C)(C)OC(=O)C[C@](C)(O)C[C@@H](O)CSc1nc2c([nH]1)c1ccccc1c1ccccc21	ZINC000027441156	563044373	/nfs/dbraw/zinc/04/43/73/563044373.db2.gz	SJVNCXHIUZEQPS-AKJBCIBTSA-N	0	0	466.603	5.195	1	5		JKBFRN
O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@@](O)(CSc1ccc(Cl)cc1)C(F)(F)F	ZINC000028020847	563055250	/nfs/dbraw/zinc/05/52/50/563055250.db2.gz	HOVZDDHAEPYKDJ-HNNXBMFYSA-N	0	0	488.793	5.291	1	5		JKBFRN
COc1ccc2oc(=O)c3c(c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c(O)cc5ccn34)c2c1	ZINC000028521695	563066414	/nfs/dbraw/zinc/06/64/14/563066414.db2.gz	BAHMPEUXEKDLLN-UHFFFAOYSA-N	0	0	483.476	5.456	1	5		JKBFRN
CCCCCn1c2ccc(NC(=O)NC(C)(C)C)cc2nc1SCc1cc([N+](=O)[O-])ccc1OC	ZINC000028525029	563067432	/nfs/dbraw/zinc/06/74/32/563067432.db2.gz	MDBYQMPXQKAGFN-UHFFFAOYSA-N	0	0	499.637	6.356	1	5		JKBFRN
CCCCn1c2ccc(NC(=O)NC(C)(C)C)cc2nc1SCc1cc([N+](=O)[O-])ccc1OC	ZINC000028525382	563067589	/nfs/dbraw/zinc/06/75/89/563067589.db2.gz	AKCDWELULNEIRT-UHFFFAOYSA-N	0	0	485.610	5.966	1	5		JKBFRN
Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1Cl	ZINC000028646058	563073252	/nfs/dbraw/zinc/07/32/52/563073252.db2.gz	OVEBUVPZWUEYAT-UHFFFAOYSA-N	0	0	476.761	6.325	1	5		JKBFRN
O=C([O-])C1CC[NH+](Cc2cc3cc4c(cc3c3cc(OCc5ccccc5)ccc23)OCO4)CC1	ZINC000028706269	563075472	/nfs/dbraw/zinc/07/54/72/563075472.db2.gz	MWYMLEXBWYVTBM-UHFFFAOYSA-N	0	0	469.537	5.597	1	5		JKBFRN
Nn1c(=O)c2c3cc(Cl)ccc3nc(-c3ccc(Cl)cc3)c2nc1-c1ccc(Cl)cc1	ZINC000028708404	563075795	/nfs/dbraw/zinc/07/57/95/563075795.db2.gz	SCEYVMIYTLSPLR-UHFFFAOYSA-N	0	0	467.743	5.953	1	5		JKBFRN
COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc([N+](=O)[O-])cc2)CCC4)cc1	ZINC000028949070	563086719	/nfs/dbraw/zinc/08/67/19/563086719.db2.gz	MHUHLSGLKDSXHV-UHFFFAOYSA-N	0	0	465.556	5.145	1	5		JKBFRN
COc1cc2c(cc1CCC(C)(C)O)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2	ZINC000029125903	563094993	/nfs/dbraw/zinc/09/49/93/563094993.db2.gz	PVTIFRYLGDRUSS-UHFFFAOYSA-N	0	0	477.517	5.292	1	5		JKBFRN
CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@H](C)O3)[C@@H](OCC)C[C@@H](c2ccccc2[N+](=O)[O-])O1	ZINC000029132861	563097446	/nfs/dbraw/zinc/09/74/46/563097446.db2.gz	QOLVZALCPIGQFF-GKCIPKSASA-N	0	0	493.512	5.609	1	5		JKBFRN
CCCc1cc(=O)oc2c1c1c(c3c2C(=O)C[C@@H](C)O3)[C@@H](OCC)C[C@@H](c2ccccc2[N+](=O)[O-])O1	ZINC000029132859	563097483	/nfs/dbraw/zinc/09/74/83/563097483.db2.gz	QOLVZALCPIGQFF-UAOJZALGSA-N	0	0	493.512	5.609	1	5		JKBFRN
O=C1[C@H](Oc2ccccc2)[C@H](c2ccccc2)N1c1cc2c3ccccc3ccc2c2ccccc21	ZINC000029251118	563099599	/nfs/dbraw/zinc/09/95/99/563099599.db2.gz	YPPPSLAAJRMTOB-AJQTZOPKSA-N	0	0	465.552	7.682	1	5		JKBFRN
O=C1c2ccccc2CS[C@]12ON=C(c1ccc(Cl)cc1)[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000031909955	563109160	/nfs/dbraw/zinc/10/91/60/563109160.db2.gz	AUYAUUMMBWPIBH-OFNKIYASSA-N	0	0	450.903	5.592	1	5		JKBFRN
C[C@](O)(CSc1ccc(Cl)c(Cl)c1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1	ZINC000034801497	563115428	/nfs/dbraw/zinc/11/54/28/563115428.db2.gz	YECZKKACMOWMFM-KRWDZBQOSA-N	0	0	465.280	6.402	1	5		JKBFRN
O=C1c2ccccc2[C@](OCc2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2)N1Cc1ccccc1	ZINC000035064351	563118576	/nfs/dbraw/zinc/11/85/76/563118576.db2.gz	SJJJFHYCBPENCS-MUUNZHRXSA-N	0	0	484.939	6.322	1	5		JKBFRN
O=C1c2ccccc2[C@@](OCc2cccc([N+](=O)[O-])c2)(c2ccccc2)N1Cc1ccccc1	ZINC000035064149	563118613	/nfs/dbraw/zinc/11/86/13/563118613.db2.gz	AQYYZVUSEBYJAC-NDEPHWFRSA-N	0	0	450.494	5.669	1	5		JKBFRN
Oc1ccc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccc(O)cc4)c4ccc(cc5ccc2n5)[nH]4)n3)cc1	ZINC000035802660	563120481	/nfs/dbraw/zinc/12/04/81/563120481.db2.gz	XCOXZEDOXSZBGG-UHFFFAOYSA-N	0	0	494.554	7.615	1	5		JKBFRN
COc1cccc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(O)c(OC)cc4c23)c1	ZINC000036455161	563130214	/nfs/dbraw/zinc/13/02/14/563130214.db2.gz	YMEGTTNXCFCPBX-UHFFFAOYSA-N	0	0	483.476	5.456	1	5		JKBFRN
Oc1cccc(-c2c3ccc(cc4ccc(n4)c(-c4ccccc4)c4ccc(cc5ccc2[nH]5)n4)[nH]3)c1	ZINC000038217601	563133296	/nfs/dbraw/zinc/13/32/96/563133296.db2.gz	WRPPYCQXFUXOQL-UHFFFAOYSA-N	0	0	478.555	7.910	1	5		JKBFRN
CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)N=C14	ZINC000040393191	563138320	/nfs/dbraw/zinc/13/83/20/563138320.db2.gz	IYOGDZSHQRMOKM-STWQJQAKSA-N	0	0	493.648	6.363	1	5		JKBFRN
O[C@@H]1c2nc(cc3ccc(n3)c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c2-c2ccccc2)[nH]3)[C@@H]1O	ZINC000040434707	563143792	/nfs/dbraw/zinc/14/37/92/563143792.db2.gz	MFHYGFIVJZPMFC-AJQTZOPKSA-N	0	0	496.570	6.693	1	5		JKBFRN
O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H](c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000040918100	563156117	/nfs/dbraw/zinc/15/61/17/563156117.db2.gz	BQMLVIPNBYBAFL-NDEPHWFRSA-N	0	0	450.538	6.065	1	5		JKBFRN
CCCCCCN(CCCCCC)C(=O)C(=O)c1c2ccccc2[nH]c1-c1ccc([N+](=O)[O-])cc1	ZINC000040952249	563159830	/nfs/dbraw/zinc/15/98/30/563159830.db2.gz	XUNMBICMEBGIRO-UHFFFAOYSA-N	0	0	477.605	6.915	1	5		JKBFRN
Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCc2ccccc21	ZINC000040981025	563162550	/nfs/dbraw/zinc/16/25/50/563162550.db2.gz	RRIMNMVKXWBRBE-UHFFFAOYSA-N	0	0	452.514	5.475	1	5		JKBFRN
O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)Cn3cccn3)c(Cc3ccccc3)cc2c1	ZINC000043013984	563164332	/nfs/dbraw/zinc/16/43/32/563164332.db2.gz	LRSOTOUOZRFQRD-VWLOTQADSA-N	0	0	484.487	5.595	1	5		JKBFRN
O=[N+]([O-])c1ccc(-n2nc(Cc3ccccc3)n(Cc3cccc(F)c3)c2=S)c(C(F)(F)F)c1	ZINC000045302381	563186312	/nfs/dbraw/zinc/18/63/12/563186312.db2.gz	YAWNLSMNRMEOTR-UHFFFAOYSA-N	0	0	488.466	6.108	1	5		JKBFRN
Cc1nc2sc3c(c2c2nc(Oc4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)c(=O)c12)CCCC3	ZINC000045335032	563189767	/nfs/dbraw/zinc/18/97/67/563189767.db2.gz	AXKQJAJNYBVGHU-UHFFFAOYSA-N	0	0	484.537	5.883	1	5		JKBFRN
O=[N+]([O-])c1cccc2oc(SCc3ccc(CSc4nc5c(cccc5[N+](=O)[O-])o4)cc3)nc21	ZINC000045366358	563193171	/nfs/dbraw/zinc/19/31/71/563193171.db2.gz	PPUXLAVQTWQGFU-UHFFFAOYSA-N	0	0	494.510	6.370	1	5		JKBFRN
O=C(Nc1ccccc1-n1cc(Br)cn1)c1cccc2c1C(=O)c1cc([N+](=O)[O-])ccc1-2	ZINC000045385953	563194500	/nfs/dbraw/zinc/19/45/00/563194500.db2.gz	BPEPCCJDRRVVLR-UHFFFAOYSA-N	0	0	489.285	5.007	1	5		JKBFRN
COc1cc([C@@H](CC(=O)c2cccc(C)c2)Nc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000049802619	563204059	/nfs/dbraw/zinc/20/40/59/563204059.db2.gz	MTVUDQFRNPOFDL-OAQYLSRUSA-N	0	0	450.491	5.355	1	5		JKBFRN
Nc1nc(-c2ccccc2)cc(-c2ccc(OCc3cc(=O)oc4ccc5ccccc5c34)cc2)n1	ZINC000049816808	563204381	/nfs/dbraw/zinc/20/43/81/563204381.db2.gz	WLCBSYZVPQHKQG-UHFFFAOYSA-N	0	0	471.516	6.231	1	5		JKBFRN
O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000058575862	563207650	/nfs/dbraw/zinc/20/76/50/563207650.db2.gz	CANUPSWCCPDONO-UHFFFAOYSA-N	0	0	492.494	6.409	1	5		JKBFRN
CCCCCCOCCC12C[C@H]3C[C@@H](C1)CC(CCO[P@@](=O)([O-])OCC[N+](C)(C)C)(C3)C2	ZINC000058582573	563207836	/nfs/dbraw/zinc/20/78/36/563207836.db2.gz	APEAETIGNAGTNG-KFULVZMISA-O	0	0	474.643	5.790	1	5		JKBFRN
CC(=O)[C@H]1O[C@]1(O)/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C	ZINC000013397684	571700611	/nfs/dbraw/zinc/70/06/11/571700611.db2.gz	YDOUJCMZGQTKDH-KTNRBRAQSA-N	0	0	488.712	8.199	1	5	endogenous,in-man	JKBFRN
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000040164501	571756605	/nfs/dbraw/zinc/75/66/05/571756605.db2.gz	WLLMYDQRCSWAST-MJIZLIRWSA-O	0	0	472.690	6.557	1	5	endogenous,in-man	JKBFRN
CC/C=C/CC/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000040164499	571756632	/nfs/dbraw/zinc/75/66/32/571756632.db2.gz	AOSDFVDGMYPTHD-FZFUZRNGSA-O	0	0	474.706	6.781	1	5	endogenous,in-man	JKBFRN
COc1cc(O)c(Oc2cc3c(c(OC)c2)-c2ccc(O)cc2CC3)c2ccc3cc(O)ccc3c12	ZINC000013378521	291590171	/nfs/dbraw/zinc/59/01/71/291590171.db2.gz	RZEWBLKZBGFDET-UHFFFAOYSA-N	0	0	480.516	6.685	1	5	biogenic,in-vitro	JKBFRN
CC(C)=CCc1c2c(c(O)c3oc4cc5c(c(O)c4c(=O)c13)C=CC(C)(C)O5)C=CC(C)(C)O2	ZINC000015252012	560096982	/nfs/dbraw/zinc/09/69/82/560096982.db2.gz	SSITWAPGVBPANU-UHFFFAOYSA-N	0	0	460.526	6.235	1	5	endogenous,in-man	JKBFRN
COc1cc2ccoc2c2c(=O)oc3c4cccc(OCc5ccccc5)c4c(OC)cc3c12	ZINC000001633427	562921970	/nfs/dbraw/zinc/92/19/70/562921970.db2.gz	ZKDAMBXKCOTLBW-UHFFFAOYSA-N	0	0	452.462	6.442	1	5		JKBFRN
Cn1c2ccccc2c2c3sc4c(sc5c4c4ccccc4n(C)c5=O)c3sc2c1=O	ZINC000001651651	562922547	/nfs/dbraw/zinc/92/25/47/562922547.db2.gz	CKFGCDGCXMYTKW-UHFFFAOYSA-N	0	0	458.589	6.188	1	5		JKBFRN
COc1oc([C@H]2C[C@@]3(CO2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@]2(C)C=C(C)C=C(C)[C@@H]23)c(C)c(=O)c1C	ZINC000003985915	562931510	/nfs/dbraw/zinc/93/15/10/562931510.db2.gz	DXCYJJKWPZZHNZ-PAWAVCGOSA-N	0	0	477.557	5.947	1	5	in-vitro	JKBFRN
O=[N+]([O-])c1ccc(Cl)c([C@@H]2CC(c3cccc4ccccc43)=Nc3ccccc3[S@@]2=O)c1	ZINC000005810697	562934940	/nfs/dbraw/zinc/93/49/40/562934940.db2.gz	YSEGBBFOGYVBHK-ZOYWYXQUSA-N	0	0	460.942	6.775	1	5		JKBFRN
O=C1/C(=C\c2cccc(Oc3ccccc3)c2)S[C@@H](c2ccccc2)N1c1cccc([N+](=O)[O-])c1	ZINC000005925219	562935890	/nfs/dbraw/zinc/93/58/90/562935890.db2.gz	HASDQCQFFUQSSC-IAOUMNOZSA-N	0	0	480.545	7.207	1	5		JKBFRN
O=[N+]([O-])c1ccc2c(c1)C1=NN(c3ccccc3)[C@H](c3ccccc3Br)[C@H]1CCC2	ZINC000006041298	562936675	/nfs/dbraw/zinc/93/66/75/562936675.db2.gz	XJCLRQALYIQTDK-GBXCKJPGSA-N	0	0	462.347	6.275	1	5		JKBFRN
Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1-c1csc(Nc2ccc(C)cc2)n1	ZINC000008672312	562949879	/nfs/dbraw/zinc/94/98/79/562949879.db2.gz	LINNYWBMZYWEBU-UHFFFAOYSA-N	0	0	451.533	5.788	3	5		JKBFRN
O=[N+]([O-])c1ccc(-c2nc3ccccc3n2-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1	ZINC000012523645	562960578	/nfs/dbraw/zinc/96/05/78/562960578.db2.gz	PYJPYNXXGSDSNQ-UHFFFAOYSA-N	0	0	457.493	6.453	1	5		JKBFRN
C(=C/c1cc(-c2ccc3ccccc3n2)nc2ccc3ccccc3c12)\c1ccc2ccccc2n1	ZINC000013002313	562961097	/nfs/dbraw/zinc/96/10/97/562961097.db2.gz	MAWGSSMWTPIYKZ-NBVRZTHBSA-N	0	0	459.552	8.322	1	5		JKBFRN
CC(=O)CCNc1ccc(-c2cc(-c3ccc(N(C)C)cc3)nc3ccc4ccccc4c32)cc1	ZINC000013002316	562961106	/nfs/dbraw/zinc/96/11/06/562961106.db2.gz	ZRCFZLFZSNNYPA-UHFFFAOYSA-N	0	0	459.593	7.179	1	5		JKBFRN
O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc4ccccc4cc32)CC1	ZINC000013528788	562972008	/nfs/dbraw/zinc/97/20/08/562972008.db2.gz	WUMSDXSFFRGZLF-UHFFFAOYSA-N	0	0	475.552	5.929	1	5		JKBFRN
CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1[N+](=O)[O-]	ZINC000013827636	562998749	/nfs/dbraw/zinc/99/87/49/562998749.db2.gz	QRVNPNWDGJMEQU-UHFFFAOYSA-N	0	0	465.554	5.548	1	5		JKBFRN
CO[C@]1(C)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(C)C4	ZINC000013827745	562998805	/nfs/dbraw/zinc/99/88/05/562998805.db2.gz	CHZJGXXDSBVRGD-NFTQTCPJSA-N	0	0	451.526	5.498	1	5		JKBFRN
CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCC3(CC2)OCCO3)cc1[N+](=O)[O-]	ZINC000013863815	563003557	/nfs/dbraw/zinc/00/35/57/563003557.db2.gz	VEUANACROFZFPI-CSKARUKUSA-N	0	0	468.575	5.248	1	5		JKBFRN
O=C(Nc1ccc([N+](=O)[O-])cc1)N1Cc2ccccc2[C@H](c2ccccc2Cl)c2ccccc21	ZINC000013913496	563004663	/nfs/dbraw/zinc/00/46/63/563004663.db2.gz	ZKRJPKWKGUGURR-AREMUKBSSA-N	0	0	469.928	6.981	1	5		JKBFRN
Cc1nc2cc(C(F)(F)F)ccc2n1CCNc1nc(-c2ccc([N+](=O)[O-])c(Cl)c2)cs1	ZINC000015933653	563011882	/nfs/dbraw/zinc/01/18/82/563011882.db2.gz	AKELMPAGTQMWDM-UHFFFAOYSA-N	0	0	481.887	6.161	3	5		JKBFRN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cc(Cl)ccc2Cl)cc1NC1CCCCCCC1	ZINC000015936234	563012015	/nfs/dbraw/zinc/01/20/15/563012015.db2.gz	PFJRHIZIARIADS-UHFFFAOYSA-N	0	0	454.310	7.127	3	5		JKBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)CC(C)C)C(C)(C)O2	ZINC000026470863	563027914	/nfs/dbraw/zinc/02/79/14/563027914.db2.gz	JCWYKWVHWKXTNE-VSGBNLITSA-N	0	0	489.568	5.016	1	5		JKBFRN
CCCCC/C=C\C/C=C\CCCCCCC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OCC	ZINC000026500402	563029024	/nfs/dbraw/zinc/02/90/24/563029024.db2.gz	FZPZIQNXNCVEQW-WEFXJNJVSA-O	0	0	490.686	7.045	1	5		JKBFRN
C=COCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[N+]1(C)CCCCC1	ZINC000026578222	563031006	/nfs/dbraw/zinc/03/10/06/563031006.db2.gz	NBYZMFOLSZPRFW-UHFFFAOYSA-O	0	0	490.686	7.372	1	5		JKBFRN
CC(C)(C)OC(=O)C[C@@](C)(O)C[C@@H](O)CSc1nc2c([nH]1)c1ccccc1c1ccccc21	ZINC000027441150	563044361	/nfs/dbraw/zinc/04/43/61/563044361.db2.gz	SJVNCXHIUZEQPS-DXPJPUQTSA-N	0	0	466.603	5.195	1	5		JKBFRN
C=C1N=C(c2ccccc2)C(C(=O)OCC)[C@@H](C=Cc2ccccc2[N+](=O)[O-])C1C(=O)OCC	ZINC000027523556	563045298	/nfs/dbraw/zinc/04/52/98/563045298.db2.gz	FHFKIZWPIXKTAT-XCUGMSHPSA-N	0	0	462.502	5.479	1	5		JKBFRN
O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@](O)(CSc1ccc(Cl)cc1)C(F)(F)F	ZINC000028020853	563055271	/nfs/dbraw/zinc/05/52/71/563055271.db2.gz	HOVZDDHAEPYKDJ-OAHLLOKOSA-N	0	0	488.793	5.291	1	5		JKBFRN
COc1cc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4cc(O)c(OC)cc4c23)ccc1O	ZINC000028520824	563066202	/nfs/dbraw/zinc/06/62/02/563066202.db2.gz	ATHLLZUXVPNPAW-UHFFFAOYSA-N	0	0	499.475	5.162	1	5		JKBFRN
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)OC(C)(C)C)ccc2n1C(C)C	ZINC000028523288	563066800	/nfs/dbraw/zinc/06/68/00/563066800.db2.gz	XTVSPIUKESGKMP-UHFFFAOYSA-N	0	0	472.567	6.173	1	5		JKBFRN
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C(C)(C)C)ccc2n1C(C)C	ZINC000028524331	563067105	/nfs/dbraw/zinc/06/71/05/563067105.db2.gz	PWJMADQXISVYFR-UHFFFAOYSA-N	0	0	456.568	5.811	1	5		JKBFRN
COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC3CC3)ccc2n1C(C)C	ZINC000028524247	563067109	/nfs/dbraw/zinc/06/71/09/563067109.db2.gz	UONAATHGPXKXBG-UHFFFAOYSA-N	0	0	455.540	5.110	1	5		JKBFRN
Cc1ccccc1-n1c(C)nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c1=O	ZINC000028646070	563073251	/nfs/dbraw/zinc/07/32/51/563073251.db2.gz	FNMYQGHVAYNXMC-UHFFFAOYSA-N	0	0	456.343	5.980	1	5		JKBFRN
Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccc(Cl)cc1	ZINC000028646062	563073258	/nfs/dbraw/zinc/07/32/58/563073258.db2.gz	WJWQTZRYPYBKTN-UHFFFAOYSA-N	0	0	476.761	6.325	1	5		JKBFRN
Nn1c(=O)c2c3cc(Cl)ccc3nc(-c3ccc(Br)cc3)c2nc1-c1ccccc1	ZINC000028708400	563075856	/nfs/dbraw/zinc/07/58/56/563075856.db2.gz	WAOMNNIUSMFCQU-UHFFFAOYSA-N	0	0	477.749	5.408	1	5		JKBFRN
C[N+](C)(C)[C@@H]1CCC[C@@H]1O[P@](=O)([O-])OCCCCCCCCCCC=C1CCCCC1	ZINC000028712525	563077044	/nfs/dbraw/zinc/07/70/44/563077044.db2.gz	UNKINHDOSMZFNA-RPBOFIJWSA-O	0	0	458.644	7.149	1	5		JKBFRN
O=[N+]([O-])[C@@H]1[C@@H](c2ccc3[nH]cnc3c2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br	ZINC000028713112	563077196	/nfs/dbraw/zinc/07/71/96/563077196.db2.gz	PUMGXQBGJAEZHJ-IEXUWNMDSA-N	0	0	492.377	5.097	1	5		JKBFRN
O=[N+]([O-])[C@@H]1[C@@H](c2ccccc2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br	ZINC000028713113	563077236	/nfs/dbraw/zinc/07/72/36/563077236.db2.gz	YWAGRNVARKNVCM-WWNPGLIZSA-N	0	0	452.352	5.220	1	5		JKBFRN
Cc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@H](C)c1c(Cl)cccc1Cl	ZINC000028862955	563083317	/nfs/dbraw/zinc/08/33/17/563083317.db2.gz	LVWRSFHPJDIVID-MUBLQREKSA-N	0	0	476.385	6.251	1	5		JKBFRN
CCc1c(=O)[nH]c(SC/C=C/c2ccc([N+](=O)[O-])cc2)nc1[C@@H](C)c1c(F)cccc1F	ZINC000028862986	563083359	/nfs/dbraw/zinc/08/33/59/563083359.db2.gz	CNBYEBZABPYAED-GJBLVYBDSA-N	0	0	457.502	5.476	1	5		JKBFRN
CC[C@@H](c1ccc(O)c(CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)[C@H](CC)c1ccc(O)cc1	ZINC000029394348	563102066	/nfs/dbraw/zinc/10/20/66/563102066.db2.gz	KCXHYGGBNFDKMD-RPWUZVMVSA-N	0	0	494.544	6.613	1	5		JKBFRN
O=C(/C=C/C=C(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)NCCCCc1cccnc1	ZINC000029484820	563105513	/nfs/dbraw/zinc/10/55/13/563105513.db2.gz	UATKSJLOJPVPRW-LHHJGKSTSA-N	0	0	472.501	5.025	1	5		JKBFRN
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]	ZINC000029486418	563105566	/nfs/dbraw/zinc/10/55/66/563105566.db2.gz	AOFJKORBNMKTBU-UHFFFAOYSA-N	0	0	498.561	5.656	1	5		JKBFRN
C[C@@](O)(COC(=O)c1ccc(-c2ccccc2)cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1	ZINC000034801526	563115538	/nfs/dbraw/zinc/11/55/38/563115538.db2.gz	IEOYVMKWYPHESZ-XMMPIXPASA-N	0	0	484.430	5.826	1	5		JKBFRN
O=C1c2ccccc2[C@@](OCc2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2)N1Cc1ccccc1	ZINC000035064354	563118600	/nfs/dbraw/zinc/11/86/00/563118600.db2.gz	SJJJFHYCBPENCS-NDEPHWFRSA-N	0	0	484.939	6.322	1	5		JKBFRN
Cc1ccc([N+](=O)[O-])c(CO[C@]2(c3ccccc3)c3ccccc3C(=O)N2Cc2ccccc2)c1	ZINC000035064377	563118668	/nfs/dbraw/zinc/11/86/68/563118668.db2.gz	ALSIMOQTEVUCJZ-GDLZYMKVSA-N	0	0	464.521	5.977	1	5		JKBFRN
COc1cc(-c2c3ccc(cc4ccc(cc5ccc(cc6ccc2n6)[nH]5)[nH]4)n3)cc(OC)c1OC	ZINC000035985340	563121673	/nfs/dbraw/zinc/12/16/73/563121673.db2.gz	HPZMZQYJADMXGI-UHFFFAOYSA-N	0	0	476.536	6.563	1	5		JKBFRN
CC(C)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000036189674	563124036	/nfs/dbraw/zinc/12/40/36/563124036.db2.gz	ZFXRZGCZDCRDBC-VFRKKVTHSA-N	0	0	495.664	5.816	1	5		JKBFRN
CCCOc1cc2oc3cc(OCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C	ZINC000039167015	563136307	/nfs/dbraw/zinc/13/63/07/563136307.db2.gz	QFIAFTUAZWLFHG-UHFFFAOYSA-N	0	0	494.628	7.255	1	5		JKBFRN
COc1ccc(-c2ccc(-c3nn4c(Cc5ccc(SC)cc5)nnc4s3)o2)c([N+](=O)[O-])c1	ZINC000040421656	563141652	/nfs/dbraw/zinc/14/16/52/563141652.db2.gz	ZVOSHCPWVRUTQH-UHFFFAOYSA-N	0	0	479.543	5.342	1	5		JKBFRN
O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2	ZINC000040429921	563143471	/nfs/dbraw/zinc/14/34/71/563143471.db2.gz	YRUJXFVYNYWIHD-IBGZPJMESA-N	0	0	494.536	5.431	1	5		JKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N(c2cccc3c2CCCC3)C1	ZINC000040767123	563148433	/nfs/dbraw/zinc/14/84/33/563148433.db2.gz	IZYRSDMGLHGGLX-XMMPIXPASA-N	0	0	462.593	5.883	1	5		JKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@H]1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C1	ZINC000040766875	563148436	/nfs/dbraw/zinc/14/84/36/563148436.db2.gz	KNYKYAAWWKOHFS-YSVJUVNZSA-N	0	0	466.625	5.769	1	5		JKBFRN
CN(Cc1c2ccccc2cc2ccccc21)C(=O)[C@@H]1CC(=O)N(C23CC4CC(CC(C4)C2)C3)C1	ZINC000040766872	563148460	/nfs/dbraw/zinc/14/84/60/563148460.db2.gz	KNYKYAAWWKOHFS-KWXXXVKASA-N	0	0	466.625	5.769	1	5		JKBFRN
CCCCCCNC(=O)Nc1ccc2cc3ccc(NC(=O)NCCCCCC)cc3nc2c1	ZINC000040846886	563149331	/nfs/dbraw/zinc/14/93/31/563149331.db2.gz	ZDAXDWFDWOBUOS-UHFFFAOYSA-N	0	0	463.626	6.792	1	5		JKBFRN
O=[N+]([O-])c1ccc(N2CCc3c2nccc3-n2ccc(-c3nccs3)n2)c(C(F)(F)F)c1	ZINC000040849047	563149767	/nfs/dbraw/zinc/14/97/67/563149767.db2.gz	ZFEMAMXZWPKCTM-UHFFFAOYSA-N	0	0	458.425	5.012	1	5		JKBFRN
O=[N+]([O-])c1cc2nc(Nc3ccc(Cl)c(Cl)c3)c(-c3ccccc3)nc2c([N+](=O)[O-])c1	ZINC000040864209	563150728	/nfs/dbraw/zinc/15/07/28/563150728.db2.gz	NUQJDIJEMIQYKK-UHFFFAOYSA-N	0	0	456.245	6.164	1	5		JKBFRN
O=c1c2ccccc2n(Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c2ccccc21	ZINC000040936940	563158098	/nfs/dbraw/zinc/15/80/98/563158098.db2.gz	WKKATJBENFZAOT-UHFFFAOYSA-N	0	0	497.594	7.361	1	5		JKBFRN
O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)Cn3ccnc3)c(Cc3ccccc3)cc2c1	ZINC000043024403	563165355	/nfs/dbraw/zinc/16/53/55/563165355.db2.gz	NWZWEGAUPAOXBG-VWLOTQADSA-N	0	0	484.487	5.595	1	5		JKBFRN
O=[N+]([O-])c1ccc(C2=NN(S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CCCC2)cc1	ZINC000045334534	563189513	/nfs/dbraw/zinc/18/95/13/563189513.db2.gz	GETYHTQNYLKPPN-UHFFFAOYSA-N	0	0	462.742	5.134	1	5		JKBFRN
Cc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)ccc5nc4c23)cc1	ZINC000045375027	563194197	/nfs/dbraw/zinc/19/41/97/563194197.db2.gz	DDQHKDRHCJNRID-UHFFFAOYSA-N	0	0	493.364	6.196	1	5		JKBFRN
O=[N+]([O-])c1ccc(-c2[nH]c(-c3c[nH]c4ccc(Br)cc34)nc2-c2ccccc2)cc1	ZINC000049089330	563201860	/nfs/dbraw/zinc/20/18/60/563201860.db2.gz	QPVNFCZDBKBOIZ-UHFFFAOYSA-N	0	0	459.303	6.563	1	5		JKBFRN
O=c1cc(COc2ccc(-c3cc(-c4ccccc4)nc(=O)[nH]3)cc2)c2ccc3ccccc3c2o1	ZINC000049583182	563203071	/nfs/dbraw/zinc/20/30/71/563203071.db2.gz	FVNYUKNGNDVJGH-UHFFFAOYSA-N	0	0	472.500	5.943	1	5		JKBFRN
O=C(C[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1	ZINC000049803864	563204206	/nfs/dbraw/zinc/20/42/06/563204206.db2.gz	JEMHPFWVOVZKFL-FQEVSTJZSA-N	0	0	493.279	6.802	1	5		JKBFRN
COc1ccc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)cc1	ZINC000053224455	563205176	/nfs/dbraw/zinc/20/51/76/563205176.db2.gz	HFGXAFAAENKTOZ-QTJGBDASSA-N	0	0	482.378	5.229	1	5		JKBFRN
O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000058541332	563207156	/nfs/dbraw/zinc/20/71/56/563207156.db2.gz	VARGDVGJIMZDTR-UHFFFAOYSA-N	0	0	492.494	6.409	1	5		JKBFRN
Cc1cc([N+](=O)[O-])c(Cl)cc1OCCCCCCCCCCN1C(=O)c2ccccc2C1=O	ZINC000058575389	563207609	/nfs/dbraw/zinc/20/76/09/563207609.db2.gz	NYOSDXZSNLVXHN-UHFFFAOYSA-N	0	0	472.969	6.352	1	5		JKBFRN
O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1cc(Cl)c(Cl)cc1[N+](=O)[O-]	ZINC000058580913	563207694	/nfs/dbraw/zinc/20/76/94/563207694.db2.gz	WJEHWFPHLIAUTN-UHFFFAOYSA-N	0	0	493.387	6.697	1	5		JKBFRN
CC(=O)C[C@H](O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C	ZINC000014685506	571719763	/nfs/dbraw/zinc/71/97/63/571719763.db2.gz	IMAVGDVEEYAALY-CIRUOWOLSA-N	0	0	490.728	7.834	1	5	endogenous,in-man	JKBFRN