smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCNc1ncnc2c1c(Br)cn2COC(CO)CO	ZINC000026149836	202138983	/nfs/dbraw/zinc/13/89/83/202138983.db2.gz	QOWXPOHMGOWZHH-UHFFFAOYSA-N	0	0	345.197	0.953	1	0		ECAFRN
Nc1nc2ncn(CCNC(=O)c3ccc(Cl)cc3)c2c(=O)[nH]1	ZINC000027182086	202152418	/nfs/dbraw/zinc/15/24/18/202152418.db2.gz	UTCKQTDREZSALR-UHFFFAOYSA-N	0	0	332.751	0.785	1	0		ECAFRN
CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@H](C)[C@@H]3C(=O)CO)C(=O)O1	ZINC000027421494	202154706	/nfs/dbraw/zinc/15/47/06/202154706.db2.gz	BRCLLEJIPUSHOV-NCHVAJSOSA-N	0	0	346.383	0.985	1	0		ECAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3cc[n+](C)cc3)C[C@@H]12	ZINC000027657185	202159311	/nfs/dbraw/zinc/15/93/11/202159311.db2.gz	UTBJLWDYBXAARU-SUZMYJTESA-O	0	0	335.405	0.652	1	0		ECAFRN
Cc1cn([C@H]2C[C@@H](O)[C@H](OCCc3ccccc3)O2)c(=O)[nH]c1=O	ZINC000029341480	202185449	/nfs/dbraw/zinc/18/54/49/202185449.db2.gz	QWKLAUCYLYKQHF-IIAWOOMASA-N	0	0	332.356	0.710	1	0		ECAFRN
CC[C@@H](c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1	ZINC000032303890	202222190	/nfs/dbraw/zinc/22/21/90/202222190.db2.gz	YLZLUBWKRIOTDG-ZDUSSCGKSA-N	0	0	348.407	0.822	3	0		ECAFRN
OC[C@H]1O[C@@H](n2c(Cl)c(Cl)nc2Br)[C@H](O)[C@@H]1O	ZINC000033505277	202262479	/nfs/dbraw/zinc/26/24/79/202262479.db2.gz	WZXKHIXADNGQNQ-WVQVIYPNSA-N	0	0	347.980	0.564	1	0		ECAFRN
O=c1[nH]c(=O)n([C@H]2CO[C@H](CO)S2)cc1C=CBr	ZINC000006524009	201683343	/nfs/dbraw/zinc/68/33/43/201683343.db2.gz	WTEBTXWQAAHZCX-FLPBZWPXSA-N	0	0	335.179	0.483	1	0		ECAFRN
CC(=O)NC[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C)CC(=O)N21	ZINC000084604248	203533243	/nfs/dbraw/zinc/53/32/43/203533243.db2.gz	SOLZOLGQCOOABZ-CABCVRRESA-N	0	0	340.383	0.570	1	0		ECAFRN
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CC(=O)[O-]	ZINC000084757858	203538482	/nfs/dbraw/zinc/53/84/82/203538482.db2.gz	OGHVKXGAPGWKTB-WCQYABFASA-N	0	0	333.344	0.170	1	0		ECAFRN
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1[C@H](O)[C@H](O)O[C@@H]1O2	ZINC000006017717	560204263	/nfs/dbraw/zinc/20/42/63/560204263.db2.gz	JRZBEIPOZPNWID-GFOFROLCSA-N	0	0	346.291	0.442	1	0	in-vitro	ECAFRN
O=C(c1ccco1)N1CCN(Cc2nnnn2C[C@H]2CCCO2)CC1	ZINC000019342140	202005834	/nfs/dbraw/zinc/00/58/34/202005834.db2.gz	UTSPVDCQLVWTND-CYBMUJFWSA-N	0	0	346.391	0.403	3	0		ECAFRN
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1ccc2ccccc2c1	ZINC000026992964	202151965	/nfs/dbraw/zinc/15/19/65/202151965.db2.gz	QKMSGRRTZKSWCS-ICUGJSFKSA-N	0	0	347.367	0.162	1	0		ECAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3nccn3C)[C@H](C)[C@@H]12	ZINC000027655749	202159033	/nfs/dbraw/zinc/15/90/33/202159033.db2.gz	BSQABNRQYMHMFB-OYBPUVFXSA-N	0	0	337.401	0.807	1	0		ECAFRN
CCOC(=O)CCCn1c(=O)c2nccnc2n([C@@H]2CCOC2)c1=O	ZINC000028002284	202164471	/nfs/dbraw/zinc/16/44/71/202164471.db2.gz	CRKJZDNGLGKHJW-LLVKDONJSA-N	0	0	348.359	0.258	1	0		ECAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCc2ccccc2)[C@@H](O)[C@H]1O	ZINC000028523788	202171884	/nfs/dbraw/zinc/17/18/84/202171884.db2.gz	YUNLULSMDPCDNP-LSCFUAHRSA-N	0	0	341.371	0.661	1	0		ECAFRN
Nc1nc(=O)c2c([nH]1)NC[C@@H](CC[NH2+]C1CCC(C(=O)[O-])CC1)N2	ZINC000029203549	202183411	/nfs/dbraw/zinc/18/34/11/202183411.db2.gz	BXDVLMIXXAFJOR-UDNWOFFPSA-N	0	0	336.396	0.181	1	0		ECAFRN
COC(=O)CNC(=O)N1CCN(c2nc3ccccc3n2C)CC1	ZINC000033106548	202249738	/nfs/dbraw/zinc/24/97/38/202249738.db2.gz	GKTLILBIXQGTMD-UHFFFAOYSA-N	0	0	331.376	0.578	1	0		ECAFRN
COC(=O)[C@H]1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1	ZINC000045255229	202547906	/nfs/dbraw/zinc/54/79/06/202547906.db2.gz	OQVOEJQVDHUNIR-JTQLQIEISA-N	0	0	339.359	0.768	1	0		ECAFRN
CCC(CC)Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000048998495	202613523	/nfs/dbraw/zinc/61/35/23/202613523.db2.gz	SCSBSXRGHHOWMT-CGEWXTDFSA-N	0	0	337.380	0.038	1	0		ECAFRN
C[C@@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O	ZINC000071294497	203091813	/nfs/dbraw/zinc/09/18/13/203091813.db2.gz	MESQXIKYNYUZRV-LBPRGKRZSA-N	0	0	345.396	0.514	1	0		ECAFRN
COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(C)=O	ZINC000072125959	203165347	/nfs/dbraw/zinc/16/53/47/203165347.db2.gz	WCYRWNHAZIAZDW-CABZTGNLSA-N	0	0	331.438	0.276	1	0		ECAFRN
C[C@]1(O)[C@H](O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21	ZINC000103185924	204065869	/nfs/dbraw/zinc/06/58/69/204065869.db2.gz	LGWYUUYJKRTMFC-YPMHNXCESA-N	0	0	326.740	0.381	1	0		ECAFRN
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)O1	ZINC000029306728	581099522	/nfs/dbraw/zinc/09/95/22/581099522.db2.gz	WGYVNLWYYLACQQ-SRVKXCTJSA-N	0	0	343.343	0.504	1	0		ECAFRN
O=c1[nH]cnc2c(CN(Cc3ccccc3)C[C@H](O)CO)c[nH]c21	ZINC000040379835	581101224	/nfs/dbraw/zinc/10/12/24/581101224.db2.gz	WBNKKFGASWUKMH-AWEZNQCLSA-N	0	0	328.372	0.607	1	0		ECAFRN
N[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1[NH3+]	ZINC000027617479	202157026	/nfs/dbraw/zinc/15/70/26/202157026.db2.gz	HAKVXRUFPYGPNV-CHWSQXEVSA-N	0	0	346.362	0.648	1	0		ECAFRN
COc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)c(OC)c1OC	ZINC000027655014	202158756	/nfs/dbraw/zinc/15/87/56/202158756.db2.gz	GQIJRASMPSTJEQ-UHFFFAOYSA-N	0	0	348.407	0.735	1	0		ECAFRN
OC[C@@H]1O[C@@H](n2c(Cl)c(Cl)nc2Br)[C@@H](O)[C@@H]1O	ZINC000028455895	202171121	/nfs/dbraw/zinc/17/11/21/202171121.db2.gz	WZXKHIXADNGQNQ-WDNCMPQFSA-N	0	0	347.980	0.564	1	0		ECAFRN
C[C@H]([C@@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O	ZINC000001851209	201359590	/nfs/dbraw/zinc/35/95/90/201359590.db2.gz	HFGZFHCWKKQGIS-RNCFNFMXSA-N	0	0	331.344	0.877	1	0		ECAFRN
CCCCCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049050400	202614868	/nfs/dbraw/zinc/61/48/68/202614868.db2.gz	GOVRORCMTKLBKN-CGEWXTDFSA-N	0	0	337.380	0.040	1	0		ECAFRN
OC[C@H]1O[C@H](n2cnc3c2ncnc3-c2ccc(F)cc2)[C@H](O)[C@@H]1O	ZINC000049017171	202615099	/nfs/dbraw/zinc/61/50/99/202615099.db2.gz	JSFKOCPRLXYUNH-HLRQMNNKSA-N	0	0	346.318	0.244	1	0		ECAFRN
CCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)c(=O)nc1-2	ZINC000004512045	201603441	/nfs/dbraw/zinc/60/34/41/201603441.db2.gz	MFSAGTMHCKNNCQ-UHFFFAOYSA-N	0	0	341.327	0.310	1	0		ECAFRN
C[C@H]1Cn2cnc(C(=O)N3CCN(c4ccccc4)CC3)c2C(=O)N1	ZINC000095605748	203766564	/nfs/dbraw/zinc/76/65/64/203766564.db2.gz	YMKKBIOUPMSGIX-ZDUSSCGKSA-N	0	0	339.399	0.977	3	0		ECAFRN
CC(C)c1ccc2c(c1)[n+]([O-])c(NCCN1CCOCC1)n[n+]2[O-]	ZINC000101425971	204006193	/nfs/dbraw/zinc/00/61/93/204006193.db2.gz	YXKLTNRKJNVNMS-UHFFFAOYSA-N	0	0	333.392	0.369	1	0		ECAFRN
O=C1CS[C@@H]([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)N1c1cccc(Cl)c1	ZINC000103177664	204064932	/nfs/dbraw/zinc/06/49/32/204064932.db2.gz	ALMXKFHVHSOQAJ-CYDRSHDDSA-N	0	0	345.804	0.227	1	0		ECAFRN
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)O1	ZINC000169712585	581099510	/nfs/dbraw/zinc/09/95/10/581099510.db2.gz	WGYVNLWYYLACQQ-UTUOFQBUSA-N	0	0	343.343	0.504	1	0		ECAFRN
CCOCCCNC(=O)C1=C(C)C(=O)OC12CCN(C(C)=O)CC2	ZINC000020531831	202047673	/nfs/dbraw/zinc/04/76/73/202047673.db2.gz	HVNBDSCUVRBIRC-UHFFFAOYSA-N	0	0	338.404	0.784	1	0		ECAFRN
C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3cc[n+](C)cc3)[C@H](C)[C@@H]12	ZINC000027658017	202158390	/nfs/dbraw/zinc/15/83/90/202158390.db2.gz	XHUWFRYGSSYPDI-DNIRFERGSA-O	0	0	349.432	0.898	1	0		ECAFRN
CCOC(=O)[C@@H]1N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C	ZINC000027648555	202159251	/nfs/dbraw/zinc/15/92/51/202159251.db2.gz	SEZPYNATAKZCHY-MGPQQGTHSA-N	0	0	341.452	0.583	1	0		ECAFRN
CC(C)C[C@@H](CNC(=O)[C@@H](C)CNC(=O)[C@H](C[NH3+])C(C)C)C(=O)[O-]	ZINC000028711768	202175674	/nfs/dbraw/zinc/17/56/74/202175674.db2.gz	CLSOXFNZLYVSLZ-MELADBBJSA-N	0	0	343.468	0.833	1	0		ECAFRN
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000036489331	202326462	/nfs/dbraw/zinc/32/64/62/202326462.db2.gz	CGSOWZUPLOKYOR-AVGNSLFASA-N	0	0	325.409	0.345	1	0		ECAFRN
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C	ZINC000037866140	202372067	/nfs/dbraw/zinc/37/20/67/202372067.db2.gz	SMINLRKVPPXJGK-JTQLQIEISA-N	0	0	338.385	0.645	1	0		ECAFRN
CC(C)Cn1[nH]cc/c1=N\C(=O)CN1CCO[C@H](Cn2cccn2)C1	ZINC000100936043	206266391	/nfs/dbraw/zinc/26/63/91/206266391.db2.gz	OSSSBNPMKXFVNX-QOBDKFOYSA-N	0	0	346.435	0.497	1	0		ECAFRN
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@]1(O)CCO[C@H]1O2	ZINC000013308691	571696604	/nfs/dbraw/zinc/69/66/04/571696604.db2.gz	OZSVZTQMDLNGFU-DLBZAZTESA-N	0	0	346.291	0.841	1	0	endogenous,in-man	ECAFRN
Cc1c(O)cc(C(C)C)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000085947728	571791880	/nfs/dbraw/zinc/79/18/80/571791880.db2.gz	KKDBPBRQLCHZDX-OTJKEOIZSA-N	0	0	328.361	0.003	1	0	endogenous,in-man	ECAFRN
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)O1	ZINC000036093406	581099549	/nfs/dbraw/zinc/09/95/49/581099549.db2.gz	WGYVNLWYYLACQQ-GRYCIOLGSA-N	0	0	343.343	0.504	1	0		ECAFRN
O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(F)cc1)C(=O)c1cccn12	ZINC000013781444	201915506	/nfs/dbraw/zinc/91/55/06/201915506.db2.gz	YZVYAIVOMKMPQY-KRWDZBQOSA-N	0	0	341.298	0.552	1	0		ECAFRN
C[C@H](NC(=O)c1ccc(C(N)=[NH2+])cc1)C(=O)N1CCC(C(=O)[O-])CC1	ZINC000026254560	202140243	/nfs/dbraw/zinc/14/02/43/202140243.db2.gz	JYPKZCHKMNNJQD-JTQLQIEISA-N	0	0	346.387	0.412	1	0		ECAFRN
CCOC(=O)c1cn2c(ccn([C@H]3CS[C@@H](CO)O3)c2=O)n1	ZINC000026838680	202148537	/nfs/dbraw/zinc/14/85/37/202148537.db2.gz	XVFQBVWPEBLXRY-MNOVXSKESA-N	0	0	325.346	0.253	1	0		ECAFRN
CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C	ZINC000034148624	202272750	/nfs/dbraw/zinc/27/27/50/202272750.db2.gz	AHIWJYKDBBBJDM-SFUQIIBISA-N	0	0	327.377	0.825	1	0		ECAFRN
CCCn1c2[nH]c(-c3cc(=O)[nH]n3C)nc2c(=O)n(CCC)c1=O	ZINC000073315789	203264299	/nfs/dbraw/zinc/26/42/99/203264299.db2.gz	QBKBEKACNQYKGJ-UHFFFAOYSA-N	0	0	332.364	0.812	1	0		ECAFRN
C[C@@]1(O)[C@H](O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21	ZINC000103185925	204066008	/nfs/dbraw/zinc/06/60/08/204066008.db2.gz	LGWYUUYJKRTMFC-DGCLKSJQSA-N	0	0	326.740	0.381	1	0		ECAFRN
CC1(C)O[C@H]2[C@H](n3cnc4c3nc(N)[nH]c4=S)O[C@@H](CO)[C@@H]2O1	ZINC000017161598	201987577	/nfs/dbraw/zinc/98/75/77/201987577.db2.gz	SYHNNAYKEXMXHU-WOIOKPISSA-N	0	0	339.377	0.107	1	0		ECAFRN
Cc1cccc2cc(C)c(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc12	ZINC000095910767	290954589	/nfs/dbraw/zinc/95/45/89/290954589.db2.gz	WPJSPXRWMUIWMW-ILOCAZANSA-N	0	0	334.368	0.635	1	0	biogenic,in-vitro	ECAFRN
CCOC(=O)[C@@H]1CCCN(C(=O)C(=O)[C@@]2(OC)CCCCO2)C1	ZINC000026946483	202150715	/nfs/dbraw/zinc/15/07/15/202150715.db2.gz	LCIREBBOZGXFTP-MLGOLLRUSA-N	0	0	327.377	0.900	1	0		ECAFRN
CCOC(=O)[C@@H]1N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C	ZINC000027648587	202158539	/nfs/dbraw/zinc/15/85/39/202158539.db2.gz	SEZPYNATAKZCHY-BFHYXJOUSA-N	0	0	341.452	0.583	1	0		ECAFRN
CCOC(=O)[C@H]1N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C	ZINC000027648561	202158674	/nfs/dbraw/zinc/15/86/74/202158674.db2.gz	SEZPYNATAKZCHY-MCIONIFRSA-N	0	0	341.452	0.583	1	0		ECAFRN
CC(=O)NC[C@H]1CN(c2ccc(-n3nnc(C=O)n3)c(F)c2)C(=O)O1	ZINC000028021318	202164583	/nfs/dbraw/zinc/16/45/83/202164583.db2.gz	WURHCSQBBXVNMU-JTQLQIEISA-N	0	0	348.294	0.075	1	0		ECAFRN
CS[C@@H](F)C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000048999321	202613090	/nfs/dbraw/zinc/61/30/90/202613090.db2.gz	RDUNEPCHMZVXKP-VQPBACBFSA-N	0	0	329.357	0.076	1	0		ECAFRN
C[C@H]1O[C@@H](n2cnc3c2nc(Oc2ccccc2)nc3N)[C@H](O)[C@@H]1O	ZINC000072142784	203168643	/nfs/dbraw/zinc/16/86/43/203168643.db2.gz	COERWXRCVDFLFJ-PMXXHBEXSA-N	0	0	343.343	0.840	1	0		ECAFRN
CNc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103253248	204069003	/nfs/dbraw/zinc/06/90/03/204069003.db2.gz	URLHQUVMXHYKLS-XNIJJKJLSA-N	0	0	346.343	0.345	1	0		ECAFRN
Cn1c2[nH]c(-n3nc(-c4ccccc4)cc3N)nc2c(=O)n(C)c1=O	ZINC000102959949	204056315	/nfs/dbraw/zinc/05/63/15/204056315.db2.gz	WOCNOHINDTULBH-UHFFFAOYSA-N	0	0	337.343	0.395	1	0		ECAFRN
CC(=O)O[C@@H](C)[C@H](O)C[C@@H](/C=C\[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O	ZINC000095914226	560055923	/nfs/dbraw/zinc/05/59/23/560055923.db2.gz	ZJUUDZGRQUKRFD-WDAKSKEQSA-N	0	0	342.344	0.019	1	0	biogenic,in-vitro	ECAFRN
CCOC(=O)[C@H]1CCCN(C(=O)C(=O)[C@]2(OC)CCCCO2)C1	ZINC000026946501	202149806	/nfs/dbraw/zinc/14/98/06/202149806.db2.gz	LCIREBBOZGXFTP-LRDDRELGSA-N	0	0	327.377	0.900	1	0		ECAFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c1ncnc2-c1ccsc1	ZINC000028353776	202170141	/nfs/dbraw/zinc/17/01/41/202170141.db2.gz	AQPJUXLVPDUTLI-QBXIECCESA-N	0	0	348.384	0.556	1	0		ECAFRN
CC(C)CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)CN(O)C=O	ZINC000036322520	202321007	/nfs/dbraw/zinc/32/10/07/202321007.db2.gz	KSPQIBYPCZOIBJ-MRXNPFEDSA-N	0	0	349.431	0.971	1	0		ECAFRN
N=C1NC(=O)C(=CCCNC(=O)c2cc(Br)c[nH]2)N1	ZINC000100823791	201059135	/nfs/dbraw/zinc/05/91/35/201059135.db2.gz	PCZQPMTVYGOGDF-UQCOIBPSSA-N	0	0	326.154	0.226	1	0		ECAFRN
CN(C)c1ncnc2c1ncn2[C@@H]1C=C[C@@H](COS(N)(=O)=O)C1	ZINC000001639440	201515164	/nfs/dbraw/zinc/51/51/64/201515164.db2.gz	IHZVHKIWWBCJDJ-NXEZZACHSA-N	0	0	338.393	0.230	1	0		ECAFRN
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1cccc2ccccc21	ZINC000012899311	207259451	/nfs/dbraw/zinc/25/94/51/207259451.db2.gz	QJRYPNZYBXWKEV-SFFUCWETSA-N	0	0	347.367	0.162	1	0		ECAFRN
CCOC(=O)NCc1ccc(O[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014443990	560102646	/nfs/dbraw/zinc/10/26/46/560102646.db2.gz	UNNZZQOFLFJJJZ-XNHWVXRISA-N	0	0	341.360	0.139	1	0	endogenous,in-man	ECAFRN
COC(=O)[C@H](CCO[C@@H]1CCCC[C@@H]1C)NC(=O)[C@@H]([NH3+])CC(=O)[O-]	ZINC000028012080	202164642	/nfs/dbraw/zinc/16/46/42/202164642.db2.gz	GJUQDYCOLCOEAB-ZDEQEGDKSA-N	0	0	344.408	0.432	1	0		ECAFRN
Cc1ccc(OCc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1	ZINC000028358297	202170571	/nfs/dbraw/zinc/17/05/71/202170571.db2.gz	WMSUBERJOBYCSZ-RRFJBIMHSA-N	0	0	348.355	0.065	1	0		ECAFRN
CC(C)(CO)NC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O	ZINC000042964324	202503972	/nfs/dbraw/zinc/50/39/72/202503972.db2.gz	HFFHBACRJQDFIF-UHFFFAOYSA-N	0	0	343.383	0.988	1	0		ECAFRN
CCN(c1nnc(S(N)(=O)=O)s1)S(=O)(=O)c1ccccc1	ZINC000071281337	203090248	/nfs/dbraw/zinc/09/02/48/203090248.db2.gz	XQYIPYGGRWKXHQ-UHFFFAOYSA-N	0	0	348.431	0.401	1	0		ECAFRN
Nc1scc2c1c(NCCO)nc1nc(NCCO)nc(N)c21	ZINC000073163337	203258697	/nfs/dbraw/zinc/25/86/97/203258697.db2.gz	MZMAYWNWHCZWNL-UHFFFAOYSA-N	0	0	335.393	0.212	1	0		ECAFRN
Cn1c2c(nc1[S@](=O)Cc1ccccc1)n(C)c(=O)n(C)c2=O	ZINC000095564338	203762466	/nfs/dbraw/zinc/76/24/66/203762466.db2.gz	YWZIDBWDMRCUPS-QHCPKHFHSA-N	0	0	332.385	0.279	1	0		ECAFRN
CC1=NO[C@H]2C=C3Oc4c(c(O)cc(O)c4C(N)=O)[C@]3(C)C(=O)[C@@H]12	ZINC000101615468	204015362	/nfs/dbraw/zinc/01/53/62/204015362.db2.gz	HUPDEWYOZXYOQP-HEFKBWKQSA-N	0	0	330.296	0.704	1	0		ECAFRN
O=C1CS[C@H]([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)N1c1cccc(Cl)c1	ZINC000103177666	204065271	/nfs/dbraw/zinc/06/52/71/204065271.db2.gz	ALMXKFHVHSOQAJ-QKGWFMCXSA-N	0	0	345.804	0.227	1	0		ECAFRN
COc1cc(OC)nc([C@H](O)c2ccccc2NS(C)(=O)=O)n1	ZINC000103169001	204064706	/nfs/dbraw/zinc/06/47/06/204064706.db2.gz	DZJLWZNBNFCBCA-CYBMUJFWSA-N	0	0	339.373	0.947	1	0		ECAFRN
CCOC(=O)C(=O)Nc1cc(NC(=O)C(=O)OCC)cc(OC)c1	ZINC000169316028	206550719	/nfs/dbraw/zinc/55/07/19/206550719.db2.gz	MSYRSCPGELIUJV-UHFFFAOYSA-N	0	0	338.316	0.698	1	0		ECAFRN
CC(C)Cn1[nH]cc/c1=N\C(=O)CN1CCO[C@@H](Cn2cccn2)C1	ZINC000100936045	219111649	/nfs/dbraw/zinc/11/16/49/219111649.db2.gz	OSSSBNPMKXFVNX-OQCHKFKFSA-N	0	0	346.435	0.497	1	0		ECAFRN
CCCCn1nc(-c2ccc(C)s2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2	ZINC000101274696	219120459	/nfs/dbraw/zinc/12/04/59/219120459.db2.gz	UDMKVJCASYFONX-UHFFFAOYSA-N	0	0	347.400	0.912	1	0		ECAFRN
Cc1nnc(NC(=O)NCCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)s1	ZINC000003905716	210090390	/nfs/dbraw/zinc/09/03/90/210090390.db2.gz	SWUCPLYNXIWMBX-VLEAKVRGSA-N	0	0	347.400	0.775	1	0		ECAFRN
O=P(NN1CCOCC1)(NN1CCOCC1)c1ccccc1	ZINC000064454516	214786995	/nfs/dbraw/zinc/78/69/95/214786995.db2.gz	XGSYWNUBSKNAFG-UHFFFAOYSA-N	0	0	326.337	0.179	1	0		ECAFRN
O=C([O-])CCNC(=O)CN1CCC[C@H](CCC2CC[NH2+]CC2)C1=O	ZINC000003783204	210075047	/nfs/dbraw/zinc/07/50/47/210075047.db2.gz	BHVYVHFYFNCJHA-CQSZACIVSA-N	0	0	339.436	0.596	1	0		ECAFRN
O=c1[nH]c(=O)n([C@H]2CS[C@@H](CO)O2)cc1C=CBr	ZINC000003653365	210071748	/nfs/dbraw/zinc/07/17/48/210071748.db2.gz	GDKCXUHZXJMDEJ-FLPBZWPXSA-N	0	0	335.179	0.483	1	0		ECAFRN
CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]c(=O)ccc1C	ZINC000040423041	213301533	/nfs/dbraw/zinc/30/15/33/213301533.db2.gz	RRVIHQHSDNLSLH-ZDUSSCGKSA-N	0	0	341.367	0.340	1	0		ECAFRN
CC(C)C(=O)N[C@@H](CSC(=O)C(C)C)C(=O)NCCO[N+](=O)[O-]	ZINC000029322838	212662378	/nfs/dbraw/zinc/66/23/78/212662378.db2.gz	COUXUWDSUAIVBU-JTQLQIEISA-N	0	0	349.409	0.368	1	0		ECAFRN
COC(=O)N[C@H](c1ccc2c(c1)OCO2)C(C(=O)OC)C(=O)OC	ZINC000008860554	211012702	/nfs/dbraw/zinc/01/27/02/211012702.db2.gz	IPAGYDSTWRFONH-GFCCVEGCSA-N	0	0	339.300	0.775	1	0		ECAFRN
CC(=O)O[C@@H]1[C@@H](O)C=C2CCN3C(=O)c4cc5c(cc4[C@H]1[C@@H]23)OCO5	ZINC000053230909	214171042	/nfs/dbraw/zinc/17/10/42/214171042.db2.gz	AIIQNBPGBBFSKM-KKBVYLPWSA-N	0	0	343.335	0.960	1	0		ECAFRN
Cc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103252020	219275276	/nfs/dbraw/zinc/27/52/76/219275276.db2.gz	UQQQHAFXXLQKCR-UGKPPGOTSA-N	0	0	344.165	0.114	1	0		ECAFRN
C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N)nc2OC)n1	ZINC000103254897	219277007	/nfs/dbraw/zinc/27/70/07/219277007.db2.gz	RFEALTNIUZSUMU-UHFFFAOYSA-N	0	0	349.376	0.724	1	0		ECAFRN
COc1ccc(CCc2cc(=O)c3c(o2)[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)cc1	ZINC000033833986	290954577	/nfs/dbraw/zinc/95/45/77/290954577.db2.gz	NRDKOXSXHXTKHR-VVLHAWIVSA-N	0	0	348.351	0.236	1	0	biogenic,in-vitro	ECAFRN
CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O	ZINC000195518958	240979521	/nfs/dbraw/zinc/97/95/21/240979521.db2.gz	LGGOIMAXQUUDCN-XRLDNKBNSA-N	0	0	338.356	0.945	1	0		ECAFRN
CC[C@@]1(C(=O)OC)N[C@H](c2ccccc2OC)[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000019500802	212033832	/nfs/dbraw/zinc/03/38/32/212033832.db2.gz	HTSNWOOTIAWIPW-HNSFDTNUSA-N	0	0	346.383	0.892	1	0		ECAFRN
CCCCn1c2ncn(S(C)(=O)=O)c2c(=O)n(CCCC)c1=O	ZINC000013806655	211642772	/nfs/dbraw/zinc/64/27/72/211642772.db2.gz	VJAHAVJLFBDRIZ-UHFFFAOYSA-N	0	0	342.421	0.768	1	0		ECAFRN
O=c1ccc2cc3ccoc3c(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c2o1	ZINC000006091642	571691139	/nfs/dbraw/zinc/69/11/39/571691139.db2.gz	HBYXUKYDTXEALZ-DVIHMLIVSA-N	0	0	334.280	0.357	1	0	endogenous,in-man	ECAFRN
O=C(CCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NCc1cccnc1	ZINC000004057365	210109310	/nfs/dbraw/zinc/10/93/10/210109310.db2.gz	CMUJCJPDWYCUIT-SDSIWUNFSA-N	0	0	325.368	0.895	1	0		ECAFRN
Cc1ccc(Cl)c(S(=O)(=O)N[C@H](CCC(N)=O)C(N)=O)c1	ZINC000040980357	213405458	/nfs/dbraw/zinc/40/54/58/213405458.db2.gz	KBKSWZVPBQLGMZ-SECBINFHSA-N	0	0	333.797	0.046	1	0		ECAFRN
Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(C(C)C)cc1O	ZINC000067913897	290954596	/nfs/dbraw/zinc/95/45/96/290954596.db2.gz	KSNLTHGWURXRJK-IBEHDNSVSA-N	0	0	328.361	0.003	1	0	biogenic,in-vitro	ECAFRN
Cc1cc(=O)n(-c2ccc(OCc3no[n+]([O-])c3C(N)=O)cc2)[nH]1	ZINC000040428675	213302294	/nfs/dbraw/zinc/30/22/94/213302294.db2.gz	RIZFRBLDWVHSKC-UHFFFAOYSA-N	0	0	331.288	0.099	1	0		ECAFRN
CC(=O)Oc1ccccc1C1=NN2CC(OC(C)=O)=NN=C2CO1	ZINC000001635876	209771407	/nfs/dbraw/zinc/77/14/07/209771407.db2.gz	MTHHPISJNFAKGM-UHFFFAOYSA-N	0	0	330.300	0.894	1	0		ECAFRN
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1NCc1ccccc1	ZINC000084706807	217634249	/nfs/dbraw/zinc/63/42/49/217634249.db2.gz	XAEPACRRPGXBRF-RRFJBIMHSA-N	0	0	331.372	0.805	1	0		ECAFRN
COC1CCN(C(=O)C[C@@H]2C(=O)NCCN2CC(C)(C)C)CC1	ZINC000012301847	211337296	/nfs/dbraw/zinc/33/72/96/211337296.db2.gz	NZJVXVYMYJGKFE-CQSZACIVSA-N	0	0	325.453	0.860	3	0		ECAFRN
CC(C)NC(=O)[C@H]1CCS(=O)(=O)[C@@H]2CN(c3ncccn3)C[C@@H]21	ZINC000096250943	218722191	/nfs/dbraw/zinc/72/21/91/218722191.db2.gz	FHWWYWIJFPXDQW-YNEHKIRRSA-N	0	0	338.433	0.241	1	0		ECAFRN
COCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O	ZINC000005542219	210484725	/nfs/dbraw/zinc/48/47/25/210484725.db2.gz	ZPNGEZVLRVKUJQ-VXGBXAGGSA-N	0	0	345.440	0.932	1	0		ECAFRN
CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@H](C(=O)OC)C2CC2)n1	ZINC000103188786	219267489	/nfs/dbraw/zinc/26/74/89/219267489.db2.gz	BEMTUGPRBBLGEC-JTQLQIEISA-N	0	0	344.393	0.313	1	0		ECAFRN
Nc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000072107212	216009650	/nfs/dbraw/zinc/00/96/50/216009650.db2.gz	SAFLKKGMJZQGAJ-LSCFUAHRSA-N	0	0	342.355	0.292	1	0		ECAFRN
Nc1nc2c(cc(Cl)cc2Cl)n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049019540	213977730	/nfs/dbraw/zinc/97/77/30/213977730.db2.gz	GXIMEZFBLSTJNA-WKJUBOCMSA-N	0	0	334.159	0.537	1	0		ECAFRN
COC(=O)c1ccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1	ZINC000013745163	211630348	/nfs/dbraw/zinc/63/03/48/211630348.db2.gz	DWSNDHBPYVVGPX-UHFFFAOYSA-N	0	0	328.328	0.269	1	0		ECAFRN
CNC(=C[N+](=O)[O-])NCC[S@](=O)Cc1csc(CN(C)C)n1	ZINC000169042104	436943011	/nfs/dbraw/zinc/94/30/11/436943011.db2.gz	TZKMWRJRDCJAFI-ZQQXLHKVSA-N	0	0	347.466	0.338	2	0		ECAFRN
NC(=O)[C@H](Nc1c(=O)c(=O)c1Nc1ccncc1)c1cccc(O)c1	ZINC000100081638	581098936	/nfs/dbraw/zinc/09/89/36/581098936.db2.gz	GPXKVULNYYNGDP-GFCCVEGCSA-N	0	0	338.323	0.765	1	0	in-vitro	ECAFRN
OC[C@H]1O[C@H](n2cnc3c2ncnc3-c2ccccc2)[C@H](O)[C@@H]1O	ZINC000049113933	213988834	/nfs/dbraw/zinc/98/88/34/213988834.db2.gz	MTNIRTDDXIKWCH-HLRQMNNKSA-N	0	0	328.328	0.105	1	0		ECAFRN
O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1nncs1	ZINC000003905714	210090111	/nfs/dbraw/zinc/09/01/11/210090111.db2.gz	ZJKUEXVXMOBEGX-JXUBOQSCSA-N	0	0	333.373	0.467	1	0		ECAFRN
Cc1cc(C)c2c(nn3c2nnc(C(=O)Nc2nncs2)c3N)n1	ZINC000103197300	219268368	/nfs/dbraw/zinc/26/83/68/219268368.db2.gz	YDJTXMDNYLBDLF-UHFFFAOYSA-N	0	0	341.360	0.975	1	0		ECAFRN
O=c1[nH]cnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103249469	219275462	/nfs/dbraw/zinc/27/54/62/219275462.db2.gz	FSAZQOQTTGUYSJ-LSCFUAHRSA-N	0	0	343.339	0.003	1	0		ECAFRN
N#CNCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O	ZINC000072175582	216064838	/nfs/dbraw/zinc/06/48/38/216064838.db2.gz	OYLAMALLSHUCLX-CQSZACIVSA-N	0	0	328.328	0.504	1	0		ECAFRN
C[C@H](CO)NC1=NS(=O)(=O)c2ccc(Br)cc2N1	ZINC000073197427	216362425	/nfs/dbraw/zinc/36/24/25/216362425.db2.gz	GAOCMQAPGNIFEG-ZCFIWIBFSA-N	0	0	334.195	0.890	1	0		ECAFRN
CCOC(=O)Cn1c2ncn(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000013215663	211535660	/nfs/dbraw/zinc/53/56/60/211535660.db2.gz	VRFBOZJPAWFNMZ-UHFFFAOYSA-N	0	0	342.355	0.508	1	0		ECAFRN
CCCS(=O)(=O)N1C[C@H]2CN(Cc3cnn(C)c3)CCO[C@@H]2C1	ZINC000299841746	257655882	/nfs/dbraw/zinc/65/58/82/257655882.db2.gz	DXGHXBIKNXQFQM-HUUCEWRRSA-N	0	0	342.465	0.293	1	0		ECAFRN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027372	571767434	/nfs/dbraw/zinc/76/74/34/571767434.db2.gz	KBUBZAMBIVEFEI-UKRRQHHQSA-N	0	0	341.371	0.573	1	0	endogenous,in-man	ECAFRN
CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@@H](C)N3C(=O)CO)C(=O)O1	ZINC000003965100	210095710	/nfs/dbraw/zinc/09/57/10/210095710.db2.gz	HDMFLVKMZWDAQK-YGRLFVJLSA-N	0	0	347.371	0.418	1	0		ECAFRN
CCc1nnc(NC(=O)NCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1	ZINC000003905347	210089857	/nfs/dbraw/zinc/08/98/57/210089857.db2.gz	VVQJTXYOVPTGQU-CBZSFBHOSA-N	0	0	347.400	0.987	1	0		ECAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1C=CBr	ZINC000003787114	210075037	/nfs/dbraw/zinc/07/50/37/210075037.db2.gz	MHIWAWLDGNOCRU-PIXDULNESA-N	0	0	349.206	0.260	1	0		ECAFRN
C[C@@H]1[C@H](O)C[C@@H]2[C@@]1(O)[C@@H](O)C[C@@]13C[C@@H](CC[C@@H]1[C@@]2(C)O)[C@](C)(O)C3	ZINC000027896049	212583441	/nfs/dbraw/zinc/58/34/41/212583441.db2.gz	DRVDVCCXGMHXKM-SKYGPZSASA-N	0	0	340.460	0.807	1	0		ECAFRN
Cc1cn([C@@H]2C[C@@H](N(O)Cc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000017218127	211960536	/nfs/dbraw/zinc/96/05/36/211960536.db2.gz	IGGPQIKMNQRCLB-KFWWJZLASA-N	0	0	347.371	0.385	1	0		ECAFRN
C[C@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@@H]21	ZINC000013153307	211531669	/nfs/dbraw/zinc/53/16/69/211531669.db2.gz	YIZYRSAPVHEIOK-UQFQIWMKSA-N	0	0	330.384	0.287	1	0		ECAFRN
[NH3+][C@@H]1[C@H]2CN(c3cc4c(cc3F)c(=O)n([O-])c(=O)n4C3CC3)C[C@H]21	ZINC000101010608	219113601	/nfs/dbraw/zinc/11/36/01/219113601.db2.gz	ZLWMKUBMXWEZGO-MSRIBSCDSA-N	0	0	332.335	0.268	1	0		ECAFRN
COC(=O)[C@H]([C@@H](C)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C	ZINC000066104743	215013506	/nfs/dbraw/zinc/01/35/06/215013506.db2.gz	FXSDBDZUCXARDA-UGFHNGPFSA-N	0	0	332.400	0.914	1	0		ECAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@@H](CO)[C@@H]2CO)cc1C=CBr	ZINC000003646741	210070989	/nfs/dbraw/zinc/07/09/89/210070989.db2.gz	QGGAZAZNSOAXMJ-XSHPSBQMSA-N	0	0	331.166	0.064	1	0		ECAFRN
NC(=O)c1c(=O)n2c3ccccc3sc2nc1N1CCOCC1	ZINC000103167960	219264454	/nfs/dbraw/zinc/26/44/54/219264454.db2.gz	KWKNSFLBVFCLFK-UHFFFAOYSA-N	0	0	330.369	0.845	1	0		ECAFRN
C[C@@]1(O)[C@@H](O)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21	ZINC000103185929	219266577	/nfs/dbraw/zinc/26/65/77/219266577.db2.gz	LGWYUUYJKRTMFC-WCQYABFASA-N	0	0	326.740	0.381	1	0		ECAFRN
Cc1cccc(C(=O)N2C[C@H]3OCCN(c4ncccn4)[C@@H]3C2)n1	ZINC000299842206	257655140	/nfs/dbraw/zinc/65/51/40/257655140.db2.gz	LPHXMNAEMLTWPQ-HUUCEWRRSA-N	0	0	325.372	0.910	1	0		ECAFRN
COc1cccc(N2CCN(CNC(=O)c3cnccn3)CC2)c1	ZINC000034809480	537122991	/nfs/dbraw/zinc/12/29/91/537122991.db2.gz	JERJLQZEBLZHFG-UHFFFAOYSA-N	0	0	327.388	0.995	1	0		ECAFRN
CO[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@@H](O)[C@@H]1O	ZINC000095919173	560054650	/nfs/dbraw/zinc/05/46/50/560054650.db2.gz	SJVLITUOIFWQGB-DFGXFYAUSA-N	0	0	332.352	0.881	1	0	biogenic,in-vitro	ECAFRN
O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)NCc1cccnc1	ZINC000004057366	210108389	/nfs/dbraw/zinc/10/83/89/210108389.db2.gz	CMUJCJPDWYCUIT-XRGAULLZSA-N	0	0	325.368	0.895	1	0		ECAFRN
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(N)=O	ZINC000103271462	219280469	/nfs/dbraw/zinc/28/04/69/219280469.db2.gz	FIOHYXMOWSFTBY-TYNCELHUSA-N	0	0	349.412	0.098	1	0		ECAFRN
N=c1oc2ccc(Br)cc2cc1C(=O)NC[C@H](O)CO	ZINC000084668873	217629871	/nfs/dbraw/zinc/62/98/71/217629871.db2.gz	AVGSEPULXZXFHI-VIFPVBQESA-N	0	0	341.161	0.758	1	0		ECAFRN
CCCCn1c2nn(S(C)(=O)=O)cc2c(=O)n(CCCC)c1=O	ZINC000013473882	211564520	/nfs/dbraw/zinc/56/45/20/211564520.db2.gz	VTMKNJKPVVYMMX-UHFFFAOYSA-N	0	0	342.421	0.768	1	0		ECAFRN
CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1Oc1cccc2ccccc21	ZINC000012899321	211477812	/nfs/dbraw/zinc/47/78/12/211477812.db2.gz	QJRYPNZYBXWKEV-ICUGJSFKSA-N	0	0	347.367	0.162	1	0		ECAFRN
Cc1c(O)cc(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100772174	571815237	/nfs/dbraw/zinc/81/52/37/571815237.db2.gz	KKDBPBRQLCHZDX-DGXTUMSLSA-N	0	0	328.361	0.003	1	0	endogenous,in-man	ECAFRN
CCCN(CCC)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(=O)CC	ZINC000003933031	210093926	/nfs/dbraw/zinc/09/39/26/210093926.db2.gz	SVNMOASEXDAETI-ZLKJLUDKSA-N	0	0	341.408	0.224	1	0		ECAFRN
CC1(C)O[C@@H]2CC[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000003812398	210077400	/nfs/dbraw/zinc/07/74/00/210077400.db2.gz	DIISHYBDWUTJIE-DNJQJEMRSA-N	0	0	337.394	0.411	1	0		ECAFRN
Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@H](COC(=O)c3ccccc3)O[C@H]12	ZINC000000389026	209565960	/nfs/dbraw/zinc/56/59/60/209565960.db2.gz	OEZLBICZCOZJID-SFDCQRBFSA-N	0	0	344.323	0.428	1	0		ECAFRN
NC(=O)c1ccc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1	ZINC000028088703	212599691	/nfs/dbraw/zinc/59/96/91/212599691.db2.gz	GTGLKYNQQIEKGJ-UHFFFAOYSA-N	0	0	346.411	0.327	1	0		ECAFRN
C[C@H]1[C@@H](O)C[C@@H]2[C@@]1(O)[C@@H](O)C[C@@]13C[C@@H](CC[C@@H]1[C@@]2(C)O)[C@](C)(O)C3	ZINC000027896043	212583619	/nfs/dbraw/zinc/58/36/19/212583619.db2.gz	DRVDVCCXGMHXKM-WTJBNHSBSA-N	0	0	340.460	0.807	1	0		ECAFRN
COC1CCN(C(=O)C[C@H]2C(=O)NCCN2CC(C)(C)C)CC1	ZINC000012301845	211337899	/nfs/dbraw/zinc/33/78/99/211337899.db2.gz	NZJVXVYMYJGKFE-AWEZNQCLSA-N	0	0	325.453	0.860	3	0		ECAFRN
Cc1oncc1C(=O)N1CC[C@H]2[C@H](CO[C@@H]2CNS(C)(=O)=O)C1	ZINC000096064307	218558567	/nfs/dbraw/zinc/55/85/67/218558567.db2.gz	MYYPUCVRHACFMP-GMXVVIOVSA-N	0	0	343.405	0.009	1	0		ECAFRN
CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)NC3CC3)CC[C@@H]21	ZINC000096064412	277021432	/nfs/dbraw/zinc/02/14/32/277021432.db2.gz	QBJSKCLBPNIMGC-SNPRPXQTSA-N	0	0	332.408	0.461	1	0		ECAFRN
C[C@@H]1C(=O)c2[nH]c(CCN3N=C(Cl)CCC3=O)nc2N(C)C1=O	ZINC000100034716	219089029	/nfs/dbraw/zinc/08/90/29/219089029.db2.gz	VKHZSLSHGTZYDP-SSDOTTSWSA-N	0	0	337.767	0.922	1	0		ECAFRN
CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC	ZINC000003872321	210081507	/nfs/dbraw/zinc/08/15/07/210081507.db2.gz	JNTMAZFVYNDPLB-QNSTZXKLSA-N	0	0	341.452	0.966	1	0		ECAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/C[n+]3ccccc3)[C@H](C)[C@H]12	ZINC000003797425	210075558	/nfs/dbraw/zinc/07/55/58/210075558.db2.gz	IZTKEHUPFTXTHF-ANPMPUSYSA-O	0	0	329.376	0.727	1	0		ECAFRN
O=C([O-])CNc1c(=O)c(=O)c1N1CCC(CCC2CC[NH2+]CC2)CC1	ZINC000103130290	219259309	/nfs/dbraw/zinc/25/93/09/219259309.db2.gz	BWAWFOFEFJHWKL-UHFFFAOYSA-N	0	0	349.431	0.775	1	0		ECAFRN
CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@H](C(=O)OC)C(C)C)n1	ZINC000103187284	219267384	/nfs/dbraw/zinc/26/73/84/219267384.db2.gz	LHUTUUXZZUKTSE-JTQLQIEISA-N	0	0	346.409	0.559	1	0		ECAFRN
CNc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103253244	219277170	/nfs/dbraw/zinc/27/71/70/219277170.db2.gz	BJQCSEZAUVKMKC-XNIJJKJLSA-N	0	0	346.343	0.345	1	0		ECAFRN
COC(=O)CNC(=O)c1ccc(-n2ncc3c2ncnc3N)cc1	ZINC000040864352	213394688	/nfs/dbraw/zinc/39/46/88/213394688.db2.gz	LUYFJZMXYPTBJD-UHFFFAOYSA-N	0	0	326.316	0.301	1	0		ECAFRN
CCOC(=O)C(C(=O)Nc1ccc(F)cc1)=C(N)N1CCOCC1	ZINC000001655334	209775610	/nfs/dbraw/zinc/77/56/10/209775610.db2.gz	JIJLMGIDMXHLKH-YPKPFQOOSA-N	0	0	337.351	0.830	1	0		ECAFRN
COCCNC(=O)c1nc2c([nH]c(=O)n2Cc2ccccc2)c(N)n1	ZINC000036520199	213100036	/nfs/dbraw/zinc/10/00/36/213100036.db2.gz	JBMXBXFCHWLZSC-UHFFFAOYSA-N	0	0	342.359	0.539	1	0		ECAFRN
CN(C(=O)CCc1nc2ccccc2c(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1	ZINC000008013758	210882013	/nfs/dbraw/zinc/88/20/13/210882013.db2.gz	AGACLDZIOZHYEO-LLVKDONJSA-N	0	0	349.412	0.501	3	0		ECAFRN
Cn1c(=O)cc(N2CCOCC2)nc1CC(=O)Nc1ccc(F)cc1	ZINC000095574814	218438810	/nfs/dbraw/zinc/43/88/10/218438810.db2.gz	TUOUFUKPGBXBAB-UHFFFAOYSA-N	0	0	346.362	0.937	1	0		ECAFRN
CN1CCN(CC(=O)N2CCc3cccc4c3[C@@H]2CNC4=O)CC1	ZINC000043178844	581098819	/nfs/dbraw/zinc/09/88/19/581098819.db2.gz	REMUWNOWOGFYCE-HNNXBMFYSA-N	0	0	328.416	0.103	1	0		ECAFRN
CC1=NO[C@H]2C=C3Oc4c(c(O)cc(O)c4C(N)=O)[C@]3(C)C(=O)[C@H]12	ZINC000101615461	219146316	/nfs/dbraw/zinc/14/63/16/219146316.db2.gz	HUPDEWYOZXYOQP-GXEAXYKVSA-N	0	0	330.296	0.704	1	0		ECAFRN
CC[C@](C)(O)c1cn(C[C@H]2O[C@@H](OC)[C@@H]3OC(C)(C)O[C@H]23)nn1	ZINC000045338727	213725854	/nfs/dbraw/zinc/72/58/54/213725854.db2.gz	MCQSILMHITZXMY-DECHUDPFSA-N	0	0	327.381	0.787	1	0		ECAFRN
NC(=O)CCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O	ZINC000072141507	216028146	/nfs/dbraw/zinc/02/81/46/216028146.db2.gz	JXPKFGRMWSMPCM-CQSZACIVSA-N	0	0	331.328	0.309	1	0		ECAFRN
CCC[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	ZINC000169294857	283468408	/nfs/dbraw/zinc/46/84/08/283468408.db2.gz	GFKXIDZSXVVHFV-AIEDFZFUSA-N	0	0	332.400	0.821	1	0		ECAFRN
COC(=O)CNC(=O)N1CCN(Cc2ccc3nccnc3c2)CC1	ZINC000021648983	212237912	/nfs/dbraw/zinc/23/79/12/212237912.db2.gz	YIFDZUKAFMQATQ-UHFFFAOYSA-N	0	0	343.387	0.630	1	0		ECAFRN
CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(C)CC1	ZINC000020531782	212144759	/nfs/dbraw/zinc/14/47/59/212144759.db2.gz	PTZQXHDCPARFTG-UHFFFAOYSA-N	0	0	335.404	0.015	1	0		ECAFRN
CCCc1cc(N2CCNC(=O)C2)nc2sc(C(N)=O)c(N)c21	ZINC000045260450	132419150	/nfs/dbraw/zinc/41/91/50/132419150.db2.gz	HWLUXUTZKRYIFF-UHFFFAOYSA-N	0	0	333.417	0.866	1	0		ECAFRN
NC(=O)CCC(NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100388483	574418323	/nfs/dbraw/zinc/41/83/23/574418323.db2.gz	JYMIMYHLIOGGRI-NSHDSACASA-N	0	0	332.360	0.705	1	0	endogenous,in-vitro	ECAFRN
Cc1cc2[nH]c(SCc3[nH]c(=O)[nH]c(=O)c3Cl)nc(=O)n2n1	ZINC000103288886	219284921	/nfs/dbraw/zinc/28/49/21/219284921.db2.gz	HFJSJCMMILMKBW-UHFFFAOYSA-N	0	0	340.752	0.048	1	0		ECAFRN
CCCC[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H]1OC(=O)C=C[C@@H]1OC(C)=O	ZINC000040392707	213296368	/nfs/dbraw/zinc/29/63/68/213296368.db2.gz	ORQWRPPDEKYPHP-LZNONINNSA-N	0	0	344.360	0.243	1	0		ECAFRN
CO[C@@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(F)CCn1ccc(=O)[nH]c1=O	ZINC000027892668	212583974	/nfs/dbraw/zinc/58/39/74/212583974.db2.gz	JEJDFBPHTAKGGE-BTABJRDXSA-N	0	0	344.339	0.158	1	0		ECAFRN
Cc1cccc(OCC(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)c1	ZINC000013153399	436059988	/nfs/dbraw/zinc/05/99/88/436059988.db2.gz	ARPUQGRHGQAJPR-NEBZKDRISA-N	0	0	328.324	0.343	1	0		ECAFRN
OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCCC2)[C@@H](O)[C@H]1O	ZINC000026577156	436166109	/nfs/dbraw/zinc/16/61/09/436166109.db2.gz	SZBULDQSDUXAPJ-QOFRNUMZSA-N	0	0	349.391	0.182	1	0		ECAFRN
O=c1ccc2cc3ccoc3c(O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c2o1	ZINC000014885064	571727089	/nfs/dbraw/zinc/72/70/89/571727089.db2.gz	HBYXUKYDTXEALZ-HMECCHRJSA-N	0	0	334.280	0.357	1	0	endogenous,in-man	ECAFRN
OC[C@H]1O[C@@]2(CC(c3ccc4ccccc4c3)=NO2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000045354682	581101306	/nfs/dbraw/zinc/10/13/06/581101306.db2.gz	YKACTKXMYNIMHP-UYTYNIKBSA-N	0	0	345.351	0.134	1	0		ECAFRN
COc1ccccc1OC[C@H]1N(C(=O)C[S@@](C)=O)CC[S@]1=O	ZINC000101328753	219122333	/nfs/dbraw/zinc/12/23/33/219122333.db2.gz	IYIWYGYJTBWFFC-RWGOJESNSA-N	0	0	345.442	0.370	1	0		ECAFRN
CCc1nnc(NC(=O)NCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)s1	ZINC000003905348	210090052	/nfs/dbraw/zinc/09/00/52/210090052.db2.gz	VVQJTXYOVPTGQU-OEIWMXHLSA-N	0	0	347.400	0.987	1	0		ECAFRN
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)S2)c(N2CCCC2)n1	ZINC000003801412	210075480	/nfs/dbraw/zinc/07/54/80/210075480.db2.gz	STEDNUCJLVJHEM-IVZWLZJFSA-N	0	0	336.421	0.366	1	0		ECAFRN
CC(=O)NCCSC(=O)CNC(=O)[C@H](C)NC(=O)OC(C)(C)C	ZINC000040379049	213293804	/nfs/dbraw/zinc/29/38/04/213293804.db2.gz	AUBYJXSLVPNALW-VIFPVBQESA-N	0	0	347.437	0.412	1	0		ECAFRN
CC1(C)S[C@@H]2[C@H]([NH+]=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000027523506	212560367	/nfs/dbraw/zinc/56/03/67/212560367.db2.gz	BWWVAEOLVKTZFQ-NTZNESFSSA-O	0	0	326.442	0.706	1	0		ECAFRN
CCn1cc(C(=O)[O-])c(=O)c2c(N)c(F)c(N3CC([NH3+])C3)c(F)c21	ZINC000027419800	212557241	/nfs/dbraw/zinc/55/72/41/212557241.db2.gz	OYKTWSPNNDEMOP-UHFFFAOYSA-N	0	0	338.314	0.727	1	0		ECAFRN
Nc1ncnc2c1ncn2[C@H]1C[C@@H](O[C@@H]2CCCCO2)[C@@H](CO)O1	ZINC000017218930	211960652	/nfs/dbraw/zinc/96/06/52/211960652.db2.gz	HZNPDLXMJUAZHB-DDHJBXDOSA-N	0	0	335.364	0.600	1	0		ECAFRN
O=C(NC[C@H]1CCCO1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1	ZINC000004929864	210328153	/nfs/dbraw/zinc/32/81/53/210328153.db2.gz	ZXFVZECTIKXEGL-GFCCVEGCSA-N	0	0	342.421	0.106	1	0		ECAFRN
CC(C)CN1C(=O)CN(S(C)(=O)=O)C[C@]1(C)C(=O)NC(C)C	ZINC000169304246	527956470	/nfs/dbraw/zinc/95/64/70/527956470.db2.gz	OFWBCJNVYJIYSI-CQSZACIVSA-N	0	0	333.454	0.030	3	0		ECAFRN
CC(C)CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)NC(C)C	ZINC000169304245	527957097	/nfs/dbraw/zinc/95/70/97/527957097.db2.gz	OFWBCJNVYJIYSI-AWEZNQCLSA-N	0	0	333.454	0.030	3	0		ECAFRN
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000029306735	581099527	/nfs/dbraw/zinc/09/95/27/581099527.db2.gz	WGYVNLWYYLACQQ-TUAOUCFPSA-N	0	0	343.343	0.504	1	0		ECAFRN
O=C1NC(=O)[C@@H]2[C@@H]3O[C@@H](C=C3[C@@](O)(c3ccccc3)c3ccccn3)[C@@H]12	ZINC000040585182	213355849	/nfs/dbraw/zinc/35/58/49/213355849.db2.gz	TXPULRIETNTNHY-IQMMLEMLSA-N	0	0	348.358	0.914	1	0		ECAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)=C(Cl)Cl	ZINC000028763423	212635538	/nfs/dbraw/zinc/63/55/38/212635538.db2.gz	GKJXQTFKIMUOAX-RRKCRQDMSA-N	0	0	341.122	0.251	1	0		ECAFRN
CN(c1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)S1)C1CC1	ZINC000027622725	212568794	/nfs/dbraw/zinc/56/87/94/212568794.db2.gz	CFKRMLSXNIWSFI-OPRDCNLKSA-N	0	0	336.421	0.364	1	0		ECAFRN
Cn1c2ccn(CC(=O)Nc3ccc(F)c(F)c3)c2c(=O)n(C)c1=O	ZINC000073197408	216361762	/nfs/dbraw/zinc/36/17/62/216361762.db2.gz	LVQZROVPAZXLQZ-UHFFFAOYSA-N	0	0	348.309	0.956	1	0		ECAFRN
Cc1nccn1-c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)n1	ZINC000073224565	216367332	/nfs/dbraw/zinc/36/73/32/216367332.db2.gz	CXMFAGNDMKVUMK-UHFFFAOYSA-N	0	0	339.363	0.242	1	0		ECAFRN
CO[C@@H]1O[C@H](COc2nc(N)nc3nc[nH]c32)[C@@H]2OC(C)(C)O[C@@H]12	ZINC000013475160	211565114	/nfs/dbraw/zinc/56/51/14/211565114.db2.gz	FPLJRJIYPOHRBH-IQEPQDSISA-N	0	0	337.336	0.205	1	0		ECAFRN
O=C(OC[C@@H]1O[C@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1O)c1ccccc1	ZINC000007999188	210880929	/nfs/dbraw/zinc/88/09/29/210880929.db2.gz	UDIXPZFDRWDWAJ-GHYVTOPFSA-N	0	0	330.296	0.120	1	0		ECAFRN
Cc1nnc(NC(=O)NCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1	ZINC000003905345	210089959	/nfs/dbraw/zinc/08/99/59/210089959.db2.gz	KKMCGVBIJNRBSR-YNFQOJQRSA-N	0	0	333.373	0.733	1	0		ECAFRN
CC(=O)O[C@H]1C[C@H]2O[C@]2(C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H]2C=C1C(=O)O2	ZINC000523041579	290953296	/nfs/dbraw/zinc/95/32/96/290953296.db2.gz	ALQWQVLQHXAWBI-VQJSMZNQSA-N	0	0	336.340	0.899	1	0	biogenic	ECAFRN
Cn1c2ccn(CC(=O)Nc3ccc(F)cc3F)c2c(=O)n(C)c1=O	ZINC000073197407	216362128	/nfs/dbraw/zinc/36/21/28/216362128.db2.gz	ZYPIMFNYVAXUIH-UHFFFAOYSA-N	0	0	348.309	0.956	1	0		ECAFRN
O=C1Nc2ccccc2[C@]12SC[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	ZINC000049807706	214034703	/nfs/dbraw/zinc/03/47/03/214034703.db2.gz	QZKBLZDZTMSEPS-MKBNYLNASA-N	0	0	329.381	0.740	1	0		ECAFRN
CCCCNC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(CC(=O)OCC)C(=O)[C@H]13)O2	ZINC000004991796	210353158	/nfs/dbraw/zinc/35/31/58/210353158.db2.gz	SDRLYENAAMMRGC-MBMVNNNZSA-N	0	0	336.388	0.248	1	0		ECAFRN
[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027017	571765650	/nfs/dbraw/zinc/76/56/50/571765650.db2.gz	KBUBZAMBIVEFEI-DZGCQCFKSA-N	0	0	341.371	0.573	1	0	endogenous,in-man	ECAFRN
CC(=O)N[C@H]1CCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]12	ZINC000003838975	210078256	/nfs/dbraw/zinc/07/82/56/210078256.db2.gz	DPBVPISOBBYSNG-XHSDSOJGSA-N	0	0	340.383	0.314	1	0		ECAFRN
COc1ncnc(Cn2cc(C(=O)NCCO)c3ncccc32)c1C	ZINC000103248983	219275556	/nfs/dbraw/zinc/27/55/56/219275556.db2.gz	HDOPVIVKASMFTG-UHFFFAOYSA-N	0	0	341.371	0.914	1	0		ECAFRN
OC[C@H]1O[C@H](n2cnc3c2ncnc3NC2CCCCC2)[C@@H](O)[C@@H]1O	ZINC000012652664	254484197	/nfs/dbraw/zinc/48/41/97/254484197.db2.gz	SZBULDQSDUXAPJ-KBNOKHGBSA-N	0	0	349.391	0.182	1	0		ECAFRN
CC(=O)O[C@]1(C)C[C@@H](C)C(=O)[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C1	ZINC000169305310	527118025	/nfs/dbraw/zinc/11/80/25/527118025.db2.gz	UFDHNJJHPSGMFX-JLDKEGCXSA-N	0	0	339.388	0.727	1	0		ECAFRN
NC(=[NH2+])NCCC[C@H]1C(=O)N(C(=O)NC2CCCCC2)[C@@H]1C(=O)[O-]	ZINC000013860487	581097289	/nfs/dbraw/zinc/09/72/89/581097289.db2.gz	AWSIUUMSOHIGGV-MNOVXSKESA-N	0	0	339.396	0.204	1	0		ECAFRN
CN1C=CCC(C(=O)Nc2ccn([C@@H]3CC[C@@H](CO)O3)c(=O)n2)=C1	ZINC000100049344	219089337	/nfs/dbraw/zinc/08/93/37/219089337.db2.gz	VFSRFXPOXAAIPJ-JSGCOSHPSA-N	0	0	332.360	0.585	1	0		ECAFRN
CCN1C(=O)C2=C(N)N(CC)C(=S)N3CCCN(C1=S)[C@H]23	ZINC000100792712	219107546	/nfs/dbraw/zinc/10/75/46/219107546.db2.gz	MVECRUAEIHDHCH-PSASIEDQSA-N	0	0	325.463	0.681	1	0		ECAFRN
CNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	ZINC000004160497	210135695	/nfs/dbraw/zinc/13/56/95/210135695.db2.gz	KDWOAIHUASCOQN-UHFFFAOYSA-N	0	0	349.412	0.598	3	0		ECAFRN
CC(=O)O[C@H]1C[C@@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@H]1OC(=O)[C@@H](C)[C@H]1[C@@H]2O	ZINC000038482941	213210138	/nfs/dbraw/zinc/21/01/38/213210138.db2.gz	XGBNRGGLKHPFCW-JOYXRACXSA-N	0	0	326.389	0.884	1	0		ECAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](CO)[C@H]2CO)cc1C=CBr	ZINC000032138317	212792538	/nfs/dbraw/zinc/79/25/38/212792538.db2.gz	QGGAZAZNSOAXMJ-CTNBOOGPSA-N	0	0	331.166	0.064	1	0		ECAFRN
NC(=O)[C@H](CCCNC(=[NH2+])CF)NC(=O)c1ccccc1C(=O)[O-]	ZINC000073138537	216354766	/nfs/dbraw/zinc/35/47/66/216354766.db2.gz	HBEIARVCIYYMOR-NSHDSACASA-N	0	0	338.339	0.285	1	0	in-vitro	ECAFRN
CNc1nc(OC)c(C(=O)NC2CN(C)CCN(C)C2)cc1Cl	ZINC000022928213	212336829	/nfs/dbraw/zinc/33/68/29/212336829.db2.gz	FDLYNYJLMXYFOP-UHFFFAOYSA-N	0	0	341.843	0.761	1	0		ECAFRN
Cc1cccc(OCC(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@H]3C2=O)c1	ZINC000000608418	262518841	/nfs/dbraw/zinc/51/88/41/262518841.db2.gz	ARPUQGRHGQAJPR-CUFDPUGPSA-N	0	0	328.324	0.343	1	0		ECAFRN
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	ZINC000000003758	581099514	/nfs/dbraw/zinc/09/95/14/581099514.db2.gz	WGYVNLWYYLACQQ-WOPDTQHZSA-N	0	0	343.343	0.504	1	0		ECAFRN
CN1C=CCC(C(=O)Nc2ccn([C@H]3CC[C@@H](CO)O3)c(=O)n2)=C1	ZINC000100049346	219088986	/nfs/dbraw/zinc/08/89/86/219088986.db2.gz	VFSRFXPOXAAIPJ-GXTWGEPZSA-N	0	0	332.360	0.585	1	0		ECAFRN
COC(=O)C[C@H]1C(=O)N[C@@]2([C@@H](O)C3CCCCC3)C(=O)O[C@@]12C	ZINC000103239061	219273456	/nfs/dbraw/zinc/27/34/56/219273456.db2.gz	VHQHZJZEZIDPLM-LVLWZLKYSA-N	0	0	325.361	0.291	1	0		ECAFRN
CC(=O)Oc1ccccc1C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]	ZINC000001893516	209803009	/nfs/dbraw/zinc/80/30/09/209803009.db2.gz	KDHWEMULLOVCEH-UHFFFAOYSA-N	0	0	344.232	0.554	1	0	in-vivo	ECAFRN
COC(=O)[C@@H](Cc1ccc(O)cc1)N1C[C@@H](CO)O[C@H](OC)C1	ZINC000072179570	216066046	/nfs/dbraw/zinc/06/60/46/216066046.db2.gz	KPERDEZRKBQFJI-ZNMIVQPWSA-N	0	0	325.361	0.142	1	0		ECAFRN
C=C(NC(=O)c1ccccn1)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC	ZINC000028520559	212622389	/nfs/dbraw/zinc/62/23/89/212622389.db2.gz	YOMOWZVLDVYPFT-ZDUSSCGKSA-N	0	0	349.387	0.798	1	0		ECAFRN
NC(=O)[C@H]1CN(c2cc(F)c(N3CCOCC3)c(F)c2)C(=O)O1	ZINC000028825353	135741529	/nfs/dbraw/zinc/74/15/29/135741529.db2.gz	DJUZFAHLCSKESR-LLVKDONJSA-N	0	0	327.287	0.612	1	0		ECAFRN
Nc1nc(N)c2c3cnn(S(=O)(=O)N4CCCC4)c3ccc2n1	ZINC000045168480	213712655	/nfs/dbraw/zinc/71/26/55/213712655.db2.gz	WGXLLYOJKOTOEK-UHFFFAOYSA-N	0	0	333.377	0.333	1	0		ECAFRN
Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CCC(N)=O)C(N)=O)c1	ZINC000040980355	213405528	/nfs/dbraw/zinc/40/55/28/213405528.db2.gz	KBKSWZVPBQLGMZ-VIFPVBQESA-N	0	0	333.797	0.046	1	0		ECAFRN
CN1CCN([C@H]2CS(=O)(=O)N[C@@H]2COCc2ccccc2)CC1	ZINC000095599105	218445206	/nfs/dbraw/zinc/44/52/06/218445206.db2.gz	CUNFEVHRNZQMJX-CVEARBPZSA-N	0	0	339.461	0.121	3	0		ECAFRN
O=C1c2cccc3c2N(CCN1[C@@H]1C[NH+]2CCC1CC2)S(=O)(=O)[N-]3	ZINC000166654540	534848812	/nfs/dbraw/zinc/84/88/12/534848812.db2.gz	FOVPMEXFLUOBRL-CQSZACIVSA-N	0	0	348.428	0.713	1	0		ECAFRN
CC(=O)O[C@@]1(C)C[C@@H](C)C(=O)[C@@H]([C@@H](O)CC2CC(=O)NC(=O)C2)C1	ZINC000169305309	527117702	/nfs/dbraw/zinc/11/77/02/527117702.db2.gz	UFDHNJJHPSGMFX-QKCCSUDSSA-N	0	0	339.388	0.727	1	0		ECAFRN
O=C(C[C@@H]1C/C=C\CCC(=O)OC[C@@H]2CCCN2C1=O)NCCO	ZINC000061948599	214689316	/nfs/dbraw/zinc/68/93/16/214689316.db2.gz	NAILRGIEFYZAOT-GFCAHOMWSA-N	0	0	338.404	0.376	3	0		ECAFRN
CN(C)c1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1	ZINC000101426808	219126540	/nfs/dbraw/zinc/12/65/40/219126540.db2.gz	JOVKKVDNLDKENF-KBPBESRZSA-N	0	0	331.376	0.039	1	0		ECAFRN
NC(=O)C[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23	ZINC000029326350	212662262	/nfs/dbraw/zinc/66/22/62/212662262.db2.gz	KEYNUMBHRBSQDC-MRVPVSSYSA-N	0	0	338.161	0.815	1	0		ECAFRN
[NH3+][C@H]1CCN(c2c(F)cc3c(=O)n([O-])c(=O)n(C4CC4)c3c2F)C1	ZINC000028373128	212617261	/nfs/dbraw/zinc/61/72/61/212617261.db2.gz	VTIHMJKVADAGOV-ZETCQYMHSA-N	0	0	338.314	0.551	1	0		ECAFRN
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4)cc3OC[C@@H]12	ZINC000073170000	216360283	/nfs/dbraw/zinc/36/02/83/216360283.db2.gz	CQNGCTISKVVJFA-HOCLYGCPSA-N	0	0	347.371	0.746	1	0		ECAFRN
CCC[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O	ZINC000013153859	283770266	/nfs/dbraw/zinc/77/02/66/283770266.db2.gz	GFKXIDZSXVVHFV-SEBNEYGDSA-N	0	0	332.400	0.821	1	0		ECAFRN
COC(=O)N[C@@H](c1ccc2c(c1)OCO2)C(C(=O)OC)C(=O)OC	ZINC000008860555	211011855	/nfs/dbraw/zinc/01/18/55/211011855.db2.gz	IPAGYDSTWRFONH-LBPRGKRZSA-N	0	0	339.300	0.775	1	0		ECAFRN
CCOc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1OC	ZINC000004940068	210330992	/nfs/dbraw/zinc/33/09/92/210330992.db2.gz	CSBGSBUTTPZMEV-UHFFFAOYSA-N	0	0	343.343	0.448	1	0		ECAFRN
NC(=[NH2+])NCCC[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1C(=O)[O-]	ZINC000013860488	581097199	/nfs/dbraw/zinc/09/71/99/581097199.db2.gz	KHJFVHKEUJVWIV-NEPJUHHUSA-N	0	0	347.375	0.071	1	0		ECAFRN
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)O1	ZINC000029306724	581099504	/nfs/dbraw/zinc/09/95/04/581099504.db2.gz	WGYVNLWYYLACQQ-SDDRHHMPSA-N	0	0	343.343	0.504	1	0		ECAFRN
O=C1C[C@H](c2ccccc2F)C(=O)N1CN1CCN(CCO)CC1	ZINC000103014665	219248527	/nfs/dbraw/zinc/24/85/27/219248527.db2.gz	VKNSESIMUSXCCF-CQSZACIVSA-N	0	0	335.379	0.236	1	0		ECAFRN
NC(=O)NC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(Cl)cc1	ZINC000001629255	209769641	/nfs/dbraw/zinc/76/96/41/209769641.db2.gz	WIISTQJPVANFEE-SECBINFHSA-N	0	0	345.764	0.215	1	0		ECAFRN
Cc1cn([C@H]2C=C[C@@H](C[NH+]3CCC(C(=O)[O-])CC3)O2)c(=O)[nH]c1=O	ZINC000071316192	215758741	/nfs/dbraw/zinc/75/87/41/215758741.db2.gz	QVAKAHRTARPVHG-QWHCGFSZSA-N	0	0	335.360	0.095	1	0		ECAFRN
Nc1ncn(CC=C2OC(=O)C(=O)C2OCc2ccccc2)c(=O)n1	ZINC000072173067	216063723	/nfs/dbraw/zinc/06/37/23/216063723.db2.gz	ZZKKKVYRAKMNLH-WDZFZDKYSA-N	0	0	342.311	0.648	1	0		ECAFRN
CCOC(=O)[C@@H]1CCCN(C(=O)C(=O)[C@]2(OC)CCCCO2)C1	ZINC000026946497	212541414	/nfs/dbraw/zinc/54/14/14/212541414.db2.gz	LCIREBBOZGXFTP-WBMJQRKESA-N	0	0	327.377	0.900	1	0		ECAFRN
O=C1c2c(c(F)c(F)c(F)c2F)C(=O)N1[C@@H]1CCC(=O)NC1=O	ZINC000004214419	210145884	/nfs/dbraw/zinc/14/58/84/210145884.db2.gz	PIJMHCCGPUSELZ-GSVOUGTGSA-N	0	0	330.193	0.644	1	0		ECAFRN
C[C@H]1CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O	ZINC000072124730	216016424	/nfs/dbraw/zinc/01/64/24/216016424.db2.gz	INWWGYLFBRFPPX-LBPRGKRZSA-N	0	0	333.363	0.869	1	0		ECAFRN
CO[C@@H]1OC[C@H]2OC(C)(C)O[C@@H]2[C@@]1(F)CCn1ccc(=O)[nH]c1=O	ZINC000027892684	212583858	/nfs/dbraw/zinc/58/38/58/212583858.db2.gz	JEJDFBPHTAKGGE-FQMFCJFBSA-N	0	0	344.339	0.158	1	0		ECAFRN
CC(C)NC(=O)[C@H](CCC(N)=O)Nc1nc2ccccc2c(=O)o1	ZINC000027524781	212561056	/nfs/dbraw/zinc/56/10/56/212561056.db2.gz	ABFACQCYXLXVIX-LBPRGKRZSA-N	0	0	332.360	0.759	1	0		ECAFRN
CN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@@H](O)c1cccc(O)c1	ZINC000095099423	560062442	/nfs/dbraw/zinc/06/24/42/560062442.db2.gz	TXTAZZIPJNJHKH-CUSZFKRNSA-N	0	0	329.352	0.515	1	0	biogenic,in-vitro	ECAFRN
CCOC(=O)NCc1ccc(O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014443988	560102548	/nfs/dbraw/zinc/10/25/48/560102548.db2.gz	UNNZZQOFLFJJJZ-KTDXIVQUSA-N	0	0	341.360	0.139	1	0	endogenous,in-man	ECAFRN
OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCCC2)[C@@H](O)[C@H]1O	ZINC000007996939	581096466	/nfs/dbraw/zinc/09/64/66/581096466.db2.gz	SZBULDQSDUXAPJ-RKOGSIPDSA-N	0	0	349.391	0.182	1	0		ECAFRN
Cc1ccccc1-c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049793201	214033351	/nfs/dbraw/zinc/03/33/51/214033351.db2.gz	QBLGNGUSNFIKPR-CYHLAULCSA-N	0	0	342.355	0.413	1	0		ECAFRN
COC(=O)[C@H]([C@H](C)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C	ZINC000066104741	215013104	/nfs/dbraw/zinc/01/31/04/215013104.db2.gz	FXSDBDZUCXARDA-CQDKDKBSSA-N	0	0	332.400	0.914	1	0		ECAFRN
CC(=O)c1cccc(Sc2c(C)c(=O)[nH]c(=O)n2OCCO)c1	ZINC000103189049	219267584	/nfs/dbraw/zinc/26/75/84/219267584.db2.gz	UIWWOOCJPQEBLJ-UHFFFAOYSA-N	0	0	336.369	0.620	1	0		ECAFRN
C[C@H]1[C@H](O)C[C@@H]2[C@@]1(O)[C@@H](O)C[C@@]13C[C@@H](CC[C@@H]1[C@@]2(C)O)[C@](C)(O)C3	ZINC000027896053	212583367	/nfs/dbraw/zinc/58/33/67/212583367.db2.gz	DRVDVCCXGMHXKM-ARHWDTEGSA-N	0	0	340.460	0.807	1	0		ECAFRN
CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)NC2CCCC2)[C@@H]3C1=O	ZINC000013132218	211527530	/nfs/dbraw/zinc/52/75/30/211527530.db2.gz	TXVIDPAREKJLLS-AZAGILFBSA-N	0	0	348.399	0.390	1	0		ECAFRN
Cc1ccccc1OCC(=O)NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C1=O	ZINC000017349991	201989890	/nfs/dbraw/zinc/98/98/90/201989890.db2.gz	YSBRSZUDCWLCHW-CUFDPUGPSA-N	0	0	328.324	0.343	1	0		ECAFRN
Cn1c2ncn(-c3nccc(-c4ccccn4)n3)c2c(=O)n(C)c1=O	ZINC000026662094	202146841	/nfs/dbraw/zinc/14/68/41/202146841.db2.gz	YEFBCGGUTRKWCE-UHFFFAOYSA-N	0	0	335.327	0.275	1	0		ECAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COc2ccccc2)[C@@H](O)[C@H]1O	ZINC000028478294	202171175	/nfs/dbraw/zinc/17/11/75/202171175.db2.gz	KHLOIMYFSCCRCH-XNIJJKJLSA-N	0	0	343.343	0.107	1	0		ECAFRN
CCOC(=O)C[C@H]1NN=C2N(c3ccc(OC)cc3)CCN2C1=O	ZINC000028869689	202178273	/nfs/dbraw/zinc/17/82/73/202178273.db2.gz	CQDYQUIHRBXWKI-CYBMUJFWSA-N	0	0	332.360	0.540	1	0		ECAFRN
O=C([O-])CCNC(=O)c1cccc(C(=O)NCCC2CC[NH2+]CC2)n1	ZINC000029487542	202188530	/nfs/dbraw/zinc/18/85/30/202188530.db2.gz	JMKOZWHJSUEFCU-UHFFFAOYSA-N	0	0	348.403	0.406	1	0		ECAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](CO)[C@@H]2CO)cc1C=CBr	ZINC000034741775	202276836	/nfs/dbraw/zinc/27/68/36/202276836.db2.gz	QGGAZAZNSOAXMJ-JEXNEWIZSA-N	0	0	331.166	0.064	1	0		ECAFRN
CCCN1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1	ZINC000036126804	202316639	/nfs/dbraw/zinc/31/66/39/202316639.db2.gz	INQTYRGZMIKIOH-UHFFFAOYSA-N	0	0	336.421	0.379	3	0		ECAFRN
COC1(OC)CC(CO)(CNc2nc(N)nc(Cl)c2C=O)C1	ZINC000001645765	201515420	/nfs/dbraw/zinc/51/54/20/201515420.db2.gz	GIAPDRJZWMCXDY-UHFFFAOYSA-N	0	0	330.772	0.698	1	0		ECAFRN
CN(C)c1nc(Oc2nc(N(C)C)nc(N(C)C)n2)nc(N(C)C)n1	ZINC000001635003	201514261	/nfs/dbraw/zinc/51/42/61/201514261.db2.gz	PTGMDWCNMDYJQH-UHFFFAOYSA-N	0	0	348.415	0.113	1	0		ECAFRN
COCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(N)=O	ZINC000005542210	201654380	/nfs/dbraw/zinc/65/43/80/201654380.db2.gz	ZPNGEZVLRVKUJQ-NWDGAFQWSA-N	0	0	345.440	0.932	1	0		ECAFRN
Cn1cc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=N)N(C)C2=O)cn1	ZINC000072181805	203182093	/nfs/dbraw/zinc/18/20/93/203182093.db2.gz	CORGHEXKCNZSJU-GOSISDBHSA-N	0	0	347.382	0.907	1	0		ECAFRN
Cn1cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=N)N(C)C2=O)cn1	ZINC000072181806	203183047	/nfs/dbraw/zinc/18/30/47/203183047.db2.gz	CORGHEXKCNZSJU-SFHVURJKSA-N	0	0	347.382	0.907	1	0		ECAFRN
COc1cc(OC)nc([C@H](O)c2ccccc2NS(N)(=O)=O)n1	ZINC000103181113	204065823	/nfs/dbraw/zinc/06/58/23/204065823.db2.gz	RMUZBOHGKZAMHJ-GFCCVEGCSA-N	0	0	340.361	0.191	1	0		ECAFRN
CC(=O)N[C@H]1[C@@H](Oc2cccc3ccccc32)O[C@H](CO)[C@H](O)[C@H]1O	ZINC000012899326	207260131	/nfs/dbraw/zinc/26/01/31/207260131.db2.gz	QJRYPNZYBXWKEV-ZBRFXRBCSA-N	0	0	347.367	0.162	1	0		ECAFRN
CCOC(=O)NCc1ccc(O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014443992	560102603	/nfs/dbraw/zinc/10/26/03/560102603.db2.gz	UNNZZQOFLFJJJZ-NSAPBPOKSA-N	0	0	341.360	0.139	1	0	endogenous,in-man	ECAFRN
COCCNS(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1	ZINC000006941449	201707633	/nfs/dbraw/zinc/70/76/33/201707633.db2.gz	IQKBKWXVWIYMOJ-UHFFFAOYSA-N	0	0	337.357	0.604	1	0		ECAFRN
CO[C@@H]1O[C@H](Cn2cc(COC(C)=O)nn2)[C@H]2OC(C)(C)O[C@@H]12	ZINC000045367354	202551018	/nfs/dbraw/zinc/55/10/18/202551018.db2.gz	AUXGHWGLINFNKA-FDYHWXHSSA-N	0	0	327.337	0.233	1	0		ECAFRN
CCOC(=O)C(NC[C@@H](O)COc1ccccc1C)C(=O)OCC	ZINC000053045219	202653020	/nfs/dbraw/zinc/65/30/20/202653020.db2.gz	SFEVIBIFINQGQX-CYBMUJFWSA-N	0	0	339.388	0.819	1	0		ECAFRN
Cn1c2ccn(CC(=O)Nc3ccc(F)cc3)c2c(=O)n(C)c1=O	ZINC000073199914	203259403	/nfs/dbraw/zinc/25/94/03/203259403.db2.gz	HYIWRGKOWKOPHN-UHFFFAOYSA-N	0	0	330.319	0.817	1	0		ECAFRN
CCOc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)c1C=O	ZINC000103199909	204066032	/nfs/dbraw/zinc/06/60/32/204066032.db2.gz	AHWMQFPWQLNDNV-UHFFFAOYSA-N	0	0	337.361	0.661	1	0		ECAFRN
CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O	ZINC000102989809	204057775	/nfs/dbraw/zinc/05/77/75/204057775.db2.gz	LGGOIMAXQUUDCN-JHVPGQBHSA-N	0	0	338.356	0.945	1	0		ECAFRN
CN1CCN(c2ncc3ncc(=O)n(C[C@H]4CCCO4)c3n2)CC1	ZINC000004238890	135663109	/nfs/dbraw/zinc/66/31/09/135663109.db2.gz	BDTBUWNFRYAOQH-GFCCVEGCSA-N	0	0	330.392	0.117	1	0		ECAFRN
C[C@H]([NH2+]Cc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)[O-]	ZINC000026571405	202145509	/nfs/dbraw/zinc/14/55/09/202145509.db2.gz	XAFDYYMPUIAMSV-YFKPBYRVSA-N	0	0	342.149	0.542	1	0		ECAFRN
CCOC(=O)c1cn2c(ccn([C@@H]3CS[C@H](CO)O3)c2=O)n1	ZINC000026838684	202149381	/nfs/dbraw/zinc/14/93/81/202149381.db2.gz	XVFQBVWPEBLXRY-WDEREUQCSA-N	0	0	325.346	0.253	1	0		ECAFRN
CCOC(=O)c1cn2c(ccn([C@H]3CS[C@H](CO)O3)c2=O)n1	ZINC000026838687	202149467	/nfs/dbraw/zinc/14/94/67/202149467.db2.gz	XVFQBVWPEBLXRY-GHMZBOCLSA-N	0	0	325.346	0.253	1	0		ECAFRN
C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3nccn3C)[C@H](C)[C@@H]12	ZINC000027655751	202158475	/nfs/dbraw/zinc/15/84/75/202158475.db2.gz	BSQABNRQYMHMFB-MKHNBGRSSA-N	0	0	337.401	0.807	1	0		ECAFRN
CCOC(=O)[C@H]1N[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C	ZINC000027648591	202158909	/nfs/dbraw/zinc/15/89/09/202158909.db2.gz	SEZPYNATAKZCHY-MJBXVCDLSA-N	0	0	341.452	0.583	1	0		ECAFRN
Cc1c(CSC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@@H]3C2)ccc[n+]1C	ZINC000027656147	202159202	/nfs/dbraw/zinc/15/92/02/202159202.db2.gz	GRLNVRBJDSRJNG-SCDSUCTJSA-O	0	0	349.432	0.960	1	0		ECAFRN
C=Cc1cn([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)nc1N	ZINC000027994848	202162502	/nfs/dbraw/zinc/16/25/02/202162502.db2.gz	NELWQUQCCZMRPB-PHXJWJRJSA-N	0	0	337.332	0.249	1	0		ECAFRN
CCc1cc(=O)oc2cc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12	ZINC000029405570	202186268	/nfs/dbraw/zinc/18/62/68/202186268.db2.gz	AJPYMAXBUCUFLQ-CAPXZKIUSA-N	0	0	338.381	0.890	1	0		ECAFRN
C[C@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(C)(=O)=O	ZINC000000003902	201357953	/nfs/dbraw/zinc/35/79/53/201357953.db2.gz	HFGZFHCWKKQGIS-NOZJJQNGSA-N	0	0	331.344	0.877	3	0	in-vitro	ECAFRN
Cc1ccc(CNC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000073198934	203259342	/nfs/dbraw/zinc/25/93/42/203259342.db2.gz	XQFFSRQZAOGYDW-UHFFFAOYSA-N	0	0	340.383	0.664	1	0		ECAFRN
CC(C)=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	ZINC000073222451	203260807	/nfs/dbraw/zinc/26/08/07/203260807.db2.gz	CAHCESMRCVPALB-NQNKBUKLSA-N	0	0	340.372	0.080	1	0		ECAFRN
CC1=NO[C@@H]2C=C3Oc4c(c(O)cc(O)c4C(N)=O)[C@]3(C)C(=O)[C@H]12	ZINC000101615465	204015207	/nfs/dbraw/zinc/01/52/07/204015207.db2.gz	HUPDEWYOZXYOQP-DOZZXWOPSA-N	0	0	330.296	0.704	1	0		ECAFRN
CNC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1	ZINC000103230837	204066853	/nfs/dbraw/zinc/06/68/53/204066853.db2.gz	HIBJAKDQGKJWFS-UHFFFAOYSA-N	0	0	332.404	0.620	1	0		ECAFRN
NC(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)CC1	ZINC000045299354	132420958	/nfs/dbraw/zinc/42/09/58/132420958.db2.gz	YNYGFIMGZVTXSV-UHFFFAOYSA-N	0	0	338.375	0.470	1	0		ECAFRN
Cc1c(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c(=O)n(C)c(=O)n1C	ZINC000018179284	300987498	/nfs/dbraw/zinc/98/74/98/300987498.db2.gz	TUYDDYSZXYCGIS-AOOOYVTPSA-N	0	0	329.422	0.059	3	0		ECAFRN
[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000034334192	571751857	/nfs/dbraw/zinc/75/18/57/571751857.db2.gz	KBUBZAMBIVEFEI-ZFWWWQNUSA-N	0	0	341.371	0.573	1	0	endogenous,in-man	ECAFRN
CCNc1nc(NCCO)nc2c(NCC)nc(NCCO)nc12	ZINC000028710647	202175136	/nfs/dbraw/zinc/17/51/36/202175136.db2.gz	HHQPPZUAVNICOS-UHFFFAOYSA-N	0	0	336.400	0.092	1	0		ECAFRN
CCOC(=O)c1cnc(C(F)(F)F)nc1NN1C(=O)C=CC1=O	ZINC000029391517	202185092	/nfs/dbraw/zinc/18/50/92/202185092.db2.gz	CFZMCFDABIANIV-UHFFFAOYSA-N	0	0	330.222	0.924	1	0		ECAFRN
CC1(C)NCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21	ZINC000036518198	202326014	/nfs/dbraw/zinc/32/60/14/202326014.db2.gz	LZJPQUXPORHTNN-UHFFFAOYSA-N	0	0	346.362	0.856	1	0		ECAFRN
O=C(CN1C[C@@H](c2ccc(Cl)cc2)CC1=O)N1CCNC(=O)C1	ZINC000001533476	201358474	/nfs/dbraw/zinc/35/84/74/201358474.db2.gz	QPKMIYNBZGPJAR-LBPRGKRZSA-N	0	0	335.791	0.614	1	0	investigational	ECAFRN
CC[C@@]1(C(=O)OC)N[C@@H](c2ccccc2OC)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000169357343	206554336	/nfs/dbraw/zinc/55/43/36/206554336.db2.gz	HTSNWOOTIAWIPW-ZUMXRPEOSA-N	0	0	346.383	0.892	1	0		ECAFRN
Cc1ccccc1-n1c(=O)cc(N2CCC(C(N)=O)CC2)[nH]c1=O	ZINC000000252646	135647877	/nfs/dbraw/zinc/64/78/77/135647877.db2.gz	IMLOEHQTZRKPED-UHFFFAOYSA-N	0	0	328.372	0.536	1	0		ECAFRN
CO[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@@H](O)[C@H]1O	ZINC000033834074	560088039	/nfs/dbraw/zinc/08/80/39/560088039.db2.gz	SJVLITUOIFWQGB-LHHMISFZSA-N	0	0	332.352	0.881	1	0	biogenic,in-vitro	ECAFRN
O=C(NCCN1CCOCC1)c1cc2[nH]c(=O)c3ccccc3n2n1	ZINC000043062236	581101338	/nfs/dbraw/zinc/10/13/38/581101338.db2.gz	QDYMKXZHPGKQHR-UHFFFAOYSA-N	0	0	341.371	0.650	1	0		ECAFRN
CN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@H](O)c1cccc(O)c1	ZINC000095099422	290954061	/nfs/dbraw/zinc/95/40/61/290954061.db2.gz	TXTAZZIPJNJHKH-HPFXQQBRSA-N	0	0	329.352	0.515	1	0	biogenic,in-vitro	ECAFRN
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)C2)cc1C=CBr	ZINC000029551542	202189730	/nfs/dbraw/zinc/18/97/30/202189730.db2.gz	KAVDAMFOTJIBCK-AOOBMGMCSA-N	0	0	331.166	0.207	1	0		ECAFRN
O=C(NC[C@@H]1CCCO1)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1	ZINC000004929858	201628339	/nfs/dbraw/zinc/62/83/39/201628339.db2.gz	ZXFVZECTIKXEGL-LBPRGKRZSA-N	0	0	342.421	0.106	1	0		ECAFRN
CCOC(=O)C(O)=CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000101993946	204029477	/nfs/dbraw/zinc/02/94/77/204029477.db2.gz	DEGIXLPXYJZRHF-UHFFFAOYSA-N	0	0	345.355	0.945	1	0		ECAFRN
CCC[C@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	ZINC000169294858	436943342	/nfs/dbraw/zinc/94/33/42/436943342.db2.gz	GFKXIDZSXVVHFV-KHMAMNHCSA-N	0	0	332.400	0.821	1	0		ECAFRN
C[C@@H](c1ccccc1)n1cc(C(=O)NCCN2CCOCC2)nn1	ZINC000026440277	202144276	/nfs/dbraw/zinc/14/42/76/202144276.db2.gz	NLHWMEWMHJEJLD-AWEZNQCLSA-N	0	0	329.404	0.949	3	0		ECAFRN
Nc1n[nH]c(=O)c2c1c(Br)cn2[C@H]1CC[C@H](CO)O1	ZINC000027887421	202161631	/nfs/dbraw/zinc/16/16/31/202161631.db2.gz	CAGMXYXFDKBBQU-IYSWYEEDSA-N	0	0	329.154	0.739	1	0		ECAFRN
CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C=O)n3)c(F)c2)C(=O)O1	ZINC000028108101	202165557	/nfs/dbraw/zinc/16/55/57/202165557.db2.gz	YGROSHHQSAIRSM-NSHDSACASA-N	0	0	347.306	0.680	1	0		ECAFRN
COC(=O)c1ccc(-c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	ZINC000028241854	202168464	/nfs/dbraw/zinc/16/84/64/202168464.db2.gz	HCDPJTLXCJRHIT-UHFFFAOYSA-N	0	0	328.328	0.424	1	0		ECAFRN
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)[O-]	ZINC000028714469	202175462	/nfs/dbraw/zinc/17/54/62/202175462.db2.gz	NGNGVSAUQFRUMO-BJDJZHNGSA-N	0	0	343.424	0.939	1	0		ECAFRN
Cc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000033997641	202271978	/nfs/dbraw/zinc/27/19/78/202271978.db2.gz	ASSRHEYECXYAND-BNGXUDDSSA-N	0	0	342.355	0.413	1	0		ECAFRN
C[C@H](CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O	ZINC000071294498	203091425	/nfs/dbraw/zinc/09/14/25/203091425.db2.gz	MESQXIKYNYUZRV-GFCCVEGCSA-N	0	0	345.396	0.514	1	0		ECAFRN
CS(=O)(=O)Nn1c(=O)[nH]c2cc(-c3ccccc3)ccc2c1=O	ZINC000071331386	203092541	/nfs/dbraw/zinc/09/25/41/203092541.db2.gz	NIJALTCFMOSSNJ-UHFFFAOYSA-N	0	0	331.353	0.860	1	0		ECAFRN
CCN1C(=O)C2=C3CO[C@](OC)([C@H]3O)[C@@H](O)CCCCC[C@]21C	ZINC000103176573	204065040	/nfs/dbraw/zinc/06/50/40/204065040.db2.gz	SJSPSHPVPXPTPG-WCYNIRFRSA-N	0	0	325.405	0.963	1	0		ECAFRN
O=C1CS[C@H]([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)N1c1ccc(Cl)cc1	ZINC000103178831	204065134	/nfs/dbraw/zinc/06/51/34/204065134.db2.gz	DYUVTKQYBKMRNC-QKGWFMCXSA-N	0	0	345.804	0.227	1	0		ECAFRN
CCOC(=O)C(=O)Nc1cccc(NC(=O)C(=O)OCC)c1OC	ZINC000169316019	206551228	/nfs/dbraw/zinc/55/12/28/206551228.db2.gz	XYRGOECXFHTBLX-UHFFFAOYSA-N	0	0	338.316	0.698	1	0		ECAFRN
CCN(CCCOC)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1	ZINC000169322919	206551570	/nfs/dbraw/zinc/55/15/70/206551570.db2.gz	VPCWSAKRMYGMTG-UHFFFAOYSA-N	0	0	336.435	0.381	1	0		ECAFRN
CC[C@]1(C(=O)OC)N[C@@H](c2ccccc2OC)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000169357344	206553837	/nfs/dbraw/zinc/55/38/37/206553837.db2.gz	HTSNWOOTIAWIPW-ZXTQRBJTSA-N	0	0	346.383	0.892	1	0		ECAFRN
Cc1nnc(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)s1	ZINC000004124935	302817277	/nfs/dbraw/zinc/81/72/77/302817277.db2.gz	UOFDBQWYQZKOBZ-QCMRWSPLSA-N	0	0	332.385	0.982	1	0		ECAFRN
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1	ZINC000169712586	581099584	/nfs/dbraw/zinc/09/95/84/581099584.db2.gz	WGYVNLWYYLACQQ-IJLUTSLNSA-N	0	0	343.343	0.504	1	0		ECAFRN
O=C(c1ccco1)N1CCN(C(=O)[C@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)CC1	ZINC000006780058	201696624	/nfs/dbraw/zinc/69/66/24/201696624.db2.gz	HMXYPUFGBRZVAJ-QFCKPIOYSA-N	0	0	344.367	0.762	1	0		ECAFRN
O=c1[nH]c(=O)n([C@@H]2CS[C@@H](CO)O2)cc1C=CBr	ZINC000026572335	202145126	/nfs/dbraw/zinc/14/51/26/202145126.db2.gz	GDKCXUHZXJMDEJ-HIQWKFPQSA-N	0	0	335.179	0.483	1	0		ECAFRN
C=Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)s1	ZINC000027623677	202157991	/nfs/dbraw/zinc/15/79/91/202157991.db2.gz	OLFOCPFKPJHPGM-DMDPSCGWSA-N	0	0	336.369	0.549	1	0		ECAFRN
CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(CO)n3)c(F)c2)C(=O)O1	ZINC000028100104	202165770	/nfs/dbraw/zinc/16/57/70/202165770.db2.gz	YQGHBUXZGIIJLQ-NSHDSACASA-N	0	0	349.322	0.360	1	0		ECAFRN
COC(=O)CS(=O)(=O)c1cc(Cl)c(C)cc1S(N)(=O)=O	ZINC000034799856	202278162	/nfs/dbraw/zinc/27/81/62/202278162.db2.gz	YPCURFMEPZZXPF-UHFFFAOYSA-N	0	0	341.794	0.243	1	0		ECAFRN
Cc1ccc(=O)[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O	ZINC000040421688	202439457	/nfs/dbraw/zinc/43/94/57/202439457.db2.gz	RMHYDAVQPGWTBQ-LBPRGKRZSA-N	0	0	327.340	0.079	1	0		ECAFRN
O=C(NCCO[N+](=O)[O-])c1nc2ncnc(N3CCCCC3)c2[nH]1	ZINC000095559849	203763070	/nfs/dbraw/zinc/76/30/70/203763070.db2.gz	BBKAFAYVPASACV-UHFFFAOYSA-N	0	0	335.324	0.281	1	0		ECAFRN
O=c1[nH]nc(Cc2ccccc2)n1N1C(=O)[C@@H]2CCCC[C@@H]2C1=O	ZINC000102938957	204056557	/nfs/dbraw/zinc/05/65/57/204056557.db2.gz	LZKYMKWCDMLTJE-BETUJISGSA-N	0	0	326.356	0.973	1	0		ECAFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)CC[C@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@@H]12	ZINC000015058760	560098261	/nfs/dbraw/zinc/09/82/61/560098261.db2.gz	QLTUJMOWHRDFPP-HMRVRHNRSA-N	0	0	334.324	0.580	1	0	biogenic	ECAFRN
NC(=O)CC[C@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100386510	574417629	/nfs/dbraw/zinc/41/76/29/574417629.db2.gz	MHJZIHCMEIRGHH-NSHDSACASA-N	0	0	332.360	0.705	1	0	endogenous,in-vitro	ECAFRN
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCC[C@H](C)C1	ZINC000006938550	201707289	/nfs/dbraw/zinc/70/72/89/201707289.db2.gz	IOGYRSSHDBOFDZ-VIFPVBQESA-N	0	0	337.401	0.945	1	0		ECAFRN
CC[C@@H](C)OC(=O)CCC(=O)Nc1nnc(S(N)(=O)=O)s1	ZINC000013725992	201912400	/nfs/dbraw/zinc/91/24/00/201912400.db2.gz	KFSWHJXOSAHIPR-ZCFIWIBFSA-N	0	0	336.395	0.246	1	0		ECAFRN
Cc1cn([C@@H]2C[C@H](O[C@@H]3CCCCO3)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000017218945	201987543	/nfs/dbraw/zinc/98/75/43/201987543.db2.gz	OXJNHJLFDYNDBW-QNWHQSFQSA-N	0	0	326.349	0.037	1	0		ECAFRN
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)[O-])c1cccc(O)c1	ZINC000026725514	202148225	/nfs/dbraw/zinc/14/82/25/202148225.db2.gz	BSPWVUFVYUODEO-LSDHHAIUSA-N	0	0	330.340	0.910	1	0		ECAFRN
CC(C)C[C@H](CN(O)C=O)C(=O)NC(=O)[C@@H](N)Cc1ccccc1	ZINC000026851370	202149145	/nfs/dbraw/zinc/14/91/45/202149145.db2.gz	PGDTYQLUFIILBC-CABCVRRESA-N	0	0	335.404	0.709	1	0		ECAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC3=[NH+]CCC3)C[C@H]12	ZINC000027525489	202156397	/nfs/dbraw/zinc/15/63/97/202156397.db2.gz	OLKKCUQBWJBMHG-KBVBSXBZSA-N	0	0	339.417	0.409	1	0		ECAFRN
Nc1n[nH]c(=O)c2c1c(Br)cn2[C@@H]1CC[C@@H](CO)O1	ZINC000027887408	202161521	/nfs/dbraw/zinc/16/15/21/202161521.db2.gz	CAGMXYXFDKBBQU-FSPLSTOPSA-N	0	0	329.154	0.739	1	0		ECAFRN
CN(C)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1	ZINC000028472168	202171295	/nfs/dbraw/zinc/17/12/95/202171295.db2.gz	OMCXNNLRKQYPQX-UHFFFAOYSA-N	0	0	337.409	0.395	1	0		ECAFRN
Cc1cn2c(n1)[nH]c1c2c(=O)n(CCO)c(=O)n1Cc1ccccc1	ZINC000040873572	202466397	/nfs/dbraw/zinc/46/63/97/202466397.db2.gz	QUMHJHHGEFMRTL-UHFFFAOYSA-N	0	0	339.355	0.488	1	0		ECAFRN
CC(C)(C)c1cn2c(nc3c(c2=O)NCN3COC(CO)CO)[nH]1	ZINC000100875986	203998978	/nfs/dbraw/zinc/99/89/78/203998978.db2.gz	MYOWXQGEVBDGBX-UHFFFAOYSA-N	0	0	337.380	0.249	1	0		ECAFRN
Cc1c(O)cc(C(C)C)cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100772175	571815244	/nfs/dbraw/zinc/81/52/44/571815244.db2.gz	KKDBPBRQLCHZDX-SUJAAXHWSA-N	0	0	328.361	0.003	1	0	endogenous,in-man	ECAFRN
CCCCCC(=O)N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000049068423	213983630	/nfs/dbraw/zinc/98/36/30/213983630.db2.gz	RZSREXSSLQKBBS-OUCADQQQSA-N	0	0	339.392	0.190	1	0		ECAFRN
CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(-c5ccccc5)n4[C@@H]3C[C@]21O	ZINC000103301521	219287210	/nfs/dbraw/zinc/28/72/10/219287210.db2.gz	SDMLUQXCOUEXTM-BSXFFOKHSA-N	0	0	338.367	0.924	1	0		ECAFRN
Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](CO)S2)c(N2CCCC2)n1	ZINC000027619688	212569313	/nfs/dbraw/zinc/56/93/13/212569313.db2.gz	STEDNUCJLVJHEM-BBBLOLIVSA-N	0	0	336.421	0.366	1	0		ECAFRN
CCC(=O)NC[C@H]1[C@H]([NH3+])[C@H](C(=O)[O-])CN1C(=O)N(CC)C(C)C	ZINC000013862547	211652923	/nfs/dbraw/zinc/65/29/23/211652923.db2.gz	RLGYURHSRVSHKX-NTZNESFSSA-N	0	0	328.413	0.075	1	0		ECAFRN
Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@H](COC(=O)c3ccccc3)O[C@@H]12	ZINC000007991135	210879764	/nfs/dbraw/zinc/87/97/64/210879764.db2.gz	OEZLBICZCOZJID-XFMPKHEZSA-N	0	0	344.323	0.428	1	0		ECAFRN
Cn1c2c(c(=O)n(C)c1=O)NC(c1ccc(S(C)(=O)=O)cc1)C2=O	ZINC000040864019	213394488	/nfs/dbraw/zinc/39/44/88/213394488.db2.gz	BAABOJCRZGIFMQ-UHFFFAOYSA-N	0	0	349.368	0.341	1	0		ECAFRN
COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCCO2	ZINC000040425181	213302189	/nfs/dbraw/zinc/30/21/89/213302189.db2.gz	KZZLCEDWRLUBTD-ZDUSSCGKSA-N	0	0	341.385	0.756	1	0		ECAFRN
O=C(c1ccco1)N1CCN(Cc2nnnn2C[C@@H]2CCCO2)CC1	ZINC000019342137	212018083	/nfs/dbraw/zinc/01/80/83/212018083.db2.gz	UTSPVDCQLVWTND-ZDUSSCGKSA-N	0	0	346.391	0.403	3	0		ECAFRN
O=C(NC[C@@H]1COCc2c(-c3ccncc3)nnn2C1)[C@H]1CCCO1	ZINC000096069490	218567377	/nfs/dbraw/zinc/56/73/77/218567377.db2.gz	CJGCNBWLZBQLIA-SWLSCSKDSA-N	0	0	343.387	0.782	1	0		ECAFRN
CN1c2ccccc2[C@]2(SC[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)C1=O	ZINC000049803356	214032646	/nfs/dbraw/zinc/03/26/46/214032646.db2.gz	DYGCVBRVDDULES-DCGLDWPTSA-N	0	0	343.408	0.764	1	0		ECAFRN
O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCC1	ZINC000004076591	210113713	/nfs/dbraw/zinc/11/37/13/210113713.db2.gz	VHIKNYNWTQLQAU-UHFFFAOYSA-N	0	0	342.334	0.739	3	0		ECAFRN
COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@@H](C)N(C#N)C2)c1	ZINC000066099245	215010280	/nfs/dbraw/zinc/01/02/80/215010280.db2.gz	OBODFDBEYMKZMM-GHMZBOCLSA-N	0	0	325.390	0.926	1	0		ECAFRN
CNn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCC[NH2+]CC3)cc21	ZINC000102133121	219187514	/nfs/dbraw/zinc/18/75/14/219187514.db2.gz	AKVXRLQLGSNVBI-UHFFFAOYSA-N	0	0	334.351	0.812	1	0		ECAFRN
COc1cc(OC)nc([C@@H](O)c2ccccc2NS(C)(=O)=O)n1	ZINC000103169003	219264463	/nfs/dbraw/zinc/26/44/63/219264463.db2.gz	DZJLWZNBNFCBCA-ZDUSSCGKSA-N	0	0	339.373	0.947	1	0		ECAFRN
O=C1N=C(NCCO)NC1=C1CCNC(=O)c2[nH]c3ccsc3c21	ZINC000040411624	213300683	/nfs/dbraw/zinc/30/06/83/213300683.db2.gz	UAUDFVXPXLPWFH-YFHOEESVSA-N	0	0	345.384	0.142	1	0		ECAFRN
CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(N)=O	ZINC000026735093	212533163	/nfs/dbraw/zinc/53/31/63/212533163.db2.gz	NNIZIEBZNNOPAM-ZBEGNZNMSA-N	0	0	327.384	0.877	1	0		ECAFRN
CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c3nc(N)[nH]c4=S)[C@@H]2O1	ZINC000017161589	211958094	/nfs/dbraw/zinc/95/80/94/211958094.db2.gz	SYHNNAYKEXMXHU-IOSLPCCCSA-N	0	0	339.377	0.107	1	0		ECAFRN
CCOC(=O)CNC(=O)Cn1ncc2c1c1ccccc1oc2=O	ZINC000005004015	210359560	/nfs/dbraw/zinc/35/95/60/210359560.db2.gz	QVYJUWBRLHZNIM-UHFFFAOYSA-N	0	0	329.312	0.822	1	0		ECAFRN
CC[C@@H](C)[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC	ZINC000003872319	210081807	/nfs/dbraw/zinc/08/18/07/210081807.db2.gz	JNTMAZFVYNDPLB-BJJPWKGXSA-N	0	0	341.452	0.966	1	0		ECAFRN
Cc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103250656	219275602	/nfs/dbraw/zinc/27/56/02/219275602.db2.gz	LFLBEWVIWQOBAB-XKVFNRALSA-N	0	0	331.328	0.611	1	0		ECAFRN
CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CNC(=O)[C@@]12C	ZINC000036388981	213093529	/nfs/dbraw/zinc/09/35/29/213093529.db2.gz	ZQACPBBXTHWMEB-ZKRNXSKHSA-N	0	0	344.367	0.646	3	0		ECAFRN
CC1(C)O[C@H]2[C@@H](O1)[C@@H]1NC(=O)c3cc4c(cc3C1=C[C@@H]2O)OCO4	ZINC000035978725	213053378	/nfs/dbraw/zinc/05/33/78/213053378.db2.gz	LPEJWAYJYAIEFZ-QOWREQOWSA-N	0	0	331.324	0.805	1	0		ECAFRN
Nc1nc2nc(C(=O)NCCNc3ccccc3)cnc2c(=O)[nH]1	ZINC000072182618	216067263	/nfs/dbraw/zinc/06/72/63/216067263.db2.gz	FEZJZUKZFWBNMR-UHFFFAOYSA-N	0	0	325.332	0.137	1	0		ECAFRN
COc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(OC)n1	ZINC000028375807	212617312	/nfs/dbraw/zinc/61/73/12/212617312.db2.gz	SQXSYGOKFJEWOP-UHFFFAOYSA-N	0	0	339.377	0.191	1	0		ECAFRN
CCN(C(=O)N1C[C@@H](C(=O)[O-])[C@@H]([NH3+])[C@@H]1CNC(=O)C(C)C)C(C)C	ZINC000013862549	211654296	/nfs/dbraw/zinc/65/42/96/211654296.db2.gz	ZMNCZGCTVDKKKI-FRRDWIJNSA-N	0	0	342.440	0.321	1	0		ECAFRN
COC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1	ZINC000169303008	533659649	/nfs/dbraw/zinc/65/96/49/533659649.db2.gz	TYPHCRNBPIAEJY-AAEUAGOBSA-N	0	0	329.374	0.266	3	0		ECAFRN
OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCCC2)[C@H](O)[C@H]1O	ZINC000008660422	545656314	/nfs/dbraw/zinc/65/63/14/545656314.db2.gz	SZBULDQSDUXAPJ-QZDOHJIMSA-N	0	0	349.391	0.182	1	0		ECAFRN
COC(=O)[C@@H]1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1	ZINC000045255227	581098335	/nfs/dbraw/zinc/09/83/35/581098335.db2.gz	OQVOEJQVDHUNIR-SNVBAGLBSA-N	0	0	339.359	0.768	1	0		ECAFRN
CN1C(C(=O)NCCC[NH+](C)C)=C([O-])c2ccccc2S1(=O)=O	ZINC000100896515	219110301	/nfs/dbraw/zinc/11/03/01/219110301.db2.gz	FSUMGRQFCMFLKP-UHFFFAOYSA-N	0	0	339.417	0.615	1	0		ECAFRN
Cc1cnn2c1[nH]c(SCc1[nH]c(=O)[nH]c(=O)c1Cl)nc2=O	ZINC000103288847	219284867	/nfs/dbraw/zinc/28/48/67/219284867.db2.gz	FBEVSRBGVWZVRF-UHFFFAOYSA-N	0	0	340.752	0.048	1	0		ECAFRN
CC(C)CCNC(=O)CNC(=O)[C@@H](Cc1ccccc1)CN(O)C=O	ZINC000036322517	213083789	/nfs/dbraw/zinc/08/37/89/213083789.db2.gz	KSPQIBYPCZOIBJ-INIZCTEOSA-N	0	0	349.431	0.971	1	0		ECAFRN
O=C(Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)c1ccc(F)cc1	ZINC000028644115	212628935	/nfs/dbraw/zinc/62/89/35/212628935.db2.gz	OMLPDCMCNVGFDB-STQMWFEESA-N	0	0	335.291	0.499	1	0		ECAFRN
CCOC(=O)[C@H]1CCCN(C(=O)C(=O)[C@@]2(OC)CCCCO2)C1	ZINC000026946490	212541739	/nfs/dbraw/zinc/54/17/39/212541739.db2.gz	LCIREBBOZGXFTP-BLLLJJGKSA-N	0	0	327.377	0.900	1	0		ECAFRN
CCOC(=O)NCc1ccc(O[C@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014443993	560102590	/nfs/dbraw/zinc/10/25/90/560102590.db2.gz	UNNZZQOFLFJJJZ-LQHIQZRBSA-N	0	0	341.360	0.139	1	0	endogenous,in-man	ECAFRN
O=C(NCCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nncs1	ZINC000003905713	210089687	/nfs/dbraw/zinc/08/96/87/210089687.db2.gz	ZJKUEXVXMOBEGX-YNFQOJQRSA-N	0	0	333.373	0.467	1	0		ECAFRN
CCC[C@@H](C(=O)OC)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1	ZINC000103187280	219267314	/nfs/dbraw/zinc/26/73/14/219267314.db2.gz	UFFFNHXLVMMKAK-JTQLQIEISA-N	0	0	346.409	0.703	1	0		ECAFRN
Cc1ncnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103250659	219275675	/nfs/dbraw/zinc/27/56/75/219275675.db2.gz	WCWYFXZIYVHXGF-XKVFNRALSA-N	0	0	331.328	0.611	1	0		ECAFRN
CCCn1c2[nH]c(-c3cc(N)nn3C)nc2c(=O)n(CCC)c1=O	ZINC000013559712	211578675	/nfs/dbraw/zinc/57/86/75/211578675.db2.gz	JGLOPAYMLYKSRS-UHFFFAOYSA-N	0	0	331.380	0.689	1	0		ECAFRN
CC(=O)OC[C@H]1O[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000008613039	436031440	/nfs/dbraw/zinc/03/14/40/436031440.db2.gz	KLEORKVJPIJWNG-RFQIPJPRSA-N	0	0	332.305	0.091	2	0		ECAFRN
NC(=O)CCC(NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100388478	574418337	/nfs/dbraw/zinc/41/83/37/574418337.db2.gz	JYMIMYHLIOGGRI-LLVKDONJSA-N	0	0	332.360	0.705	1	0	endogenous,in-vitro	ECAFRN
N[C@H](C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)[O-])[C@H]1CCC[NH2+]1	ZINC000049069490	213984191	/nfs/dbraw/zinc/98/41/91/213984191.db2.gz	JAWUYDZZAALLAM-KBMXLJTQSA-N	0	0	342.399	0.585	1	0		ECAFRN
CCCCn1nc(-c2ccc(C)o2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2	ZINC000101274701	219120872	/nfs/dbraw/zinc/12/08/72/219120872.db2.gz	HOBFQPKNKRULRW-UHFFFAOYSA-N	0	0	331.332	0.444	1	0		ECAFRN
NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc2ccccc2c1)C(=O)[O-]	ZINC000040564868	213351527	/nfs/dbraw/zinc/35/15/27/213351527.db2.gz	VSZVSSYQFUFEQG-GJZGRUSLSA-N	0	0	343.383	0.545	1	0		ECAFRN
OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)cc3NC2CC2)[C@H](O)[C@@H]1O	ZINC000032016590	212783582	/nfs/dbraw/zinc/78/35/82/212783582.db2.gz	NPHATOGXVQXFFX-LHNIVKCTSA-N	0	0	340.767	0.271	1	0		ECAFRN
CCOC(=O)[C@@H]1N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C	ZINC000027648546	212571272	/nfs/dbraw/zinc/57/12/72/212571272.db2.gz	SEZPYNATAKZCHY-HZSPNIEDSA-N	0	0	341.452	0.583	1	0		ECAFRN
CC(=O)N[C@H]1[C@@H](Oc2ccc3ccccc3c2)O[C@H](CO)[C@H](O)[C@H]1O	ZINC000026992970	212544098	/nfs/dbraw/zinc/54/40/98/212544098.db2.gz	QKMSGRRTZKSWCS-ZBRFXRBCSA-N	0	0	347.367	0.162	1	0		ECAFRN
NC(=[NH2+])NCCC[C@H]1C(=O)N(C(=O)Nc2ccccc2)[C@@H]1C(=O)[O-]	ZINC000013860484	581097247	/nfs/dbraw/zinc/09/72/47/581097247.db2.gz	HLWKFKPNLPOBGS-MNOVXSKESA-N	0	0	333.348	0.393	1	0		ECAFRN
C[C@H]1NN[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)[C@H](O)[C@@H]1O	ZINC000053229809	214171257	/nfs/dbraw/zinc/17/12/57/214171257.db2.gz	WGKOXUIVNOZBLU-IUHNQTRMSA-N	0	0	341.411	0.670	1	0		ECAFRN
Cc1oc2c(c1C(=O)NCCCN1CCOCC1)C1=NCCN1C=N2	ZINC000100696151	219104112	/nfs/dbraw/zinc/10/41/12/219104112.db2.gz	NNAVMNFGBCBTNJ-UHFFFAOYSA-N	0	0	345.403	0.776	1	0		ECAFRN
CCN1C(=O)C2=C(N)N(CC)C(=S)N3CCCN(C1=S)[C@H]23	ZINC000100792714	219107380	/nfs/dbraw/zinc/10/73/80/219107380.db2.gz	MVECRUAEIHDHCH-WCBMZHEXSA-N	0	0	325.463	0.681	1	0		ECAFRN
C[C@H]1C(=O)OCCCn2ccc(c2)COC(=O)[C@](C)(O)[C@]1(C)O	ZINC000095099424	290954607	/nfs/dbraw/zinc/95/46/07/290954607.db2.gz	ZIUHRGJWJBISRY-XZJROXQQSA-N	0	0	325.361	0.616	1	0	biogenic,in-vitro	ECAFRN
Cc1cccc(OCC(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@H]3C2=O)c1	ZINC000036246495	213078363	/nfs/dbraw/zinc/07/83/63/213078363.db2.gz	ARPUQGRHGQAJPR-IKARSPCKSA-N	0	0	328.324	0.343	1	0		ECAFRN
COCC(=O)N1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O	ZINC000072175126	216065088	/nfs/dbraw/zinc/06/50/88/216065088.db2.gz	LVSCHKJONQTBRC-CQSZACIVSA-N	0	0	341.408	0.653	1	0		ECAFRN
CCOC(=O)[C@@H]1N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C	ZINC000027648577	212570742	/nfs/dbraw/zinc/57/07/42/212570742.db2.gz	SEZPYNATAKZCHY-MELADBBJSA-N	0	0	341.452	0.583	1	0		ECAFRN
CCN(CC)[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000026502069	212523646	/nfs/dbraw/zinc/52/36/46/212523646.db2.gz	XWYCFYBHWASHLO-VIFPVBQESA-N	0	0	338.476	0.956	1	0		ECAFRN
C[C@H]1CC(=O)O[C@@H](C)[C@@H](O)/C=C/C(=O)O[C@@H](C)[C@H](O)/C=C/C(=O)O1	ZINC000103395402	299706323	/nfs/dbraw/zinc/70/63/23/299706323.db2.gz	MJMMUATWVTYSFD-NHEQCHDASA-N	0	0	342.344	0.019	1	0		ECAFRN
CNC(=C[N+](=O)[O-])NCC[S@@](=O)Cc1csc(CN(C)C)n1	ZINC000169042020	436942642	/nfs/dbraw/zinc/94/26/42/436942642.db2.gz	TZKMWRJRDCJAFI-KXAJWGBNSA-N	0	0	347.466	0.338	2	0		ECAFRN
O=C1[C@@H](O)[C@](O)(c2ccccc2)[C@H]([C@@H](O)c2ccccc2)N1CO	ZINC000095099418	560062419	/nfs/dbraw/zinc/06/24/19/560062419.db2.gz	ZBOURGDYCAQNKG-CUSZFKRNSA-N	0	0	329.352	0.129	1	0	biogenic,in-vitro	ECAFRN
CC(=O)N[C@H]1[C@H](N(C)CCc2ccccc2)C=C(C(=O)[O-])C[C@@H]1[NH3+]	ZINC000014944906	581098727	/nfs/dbraw/zinc/09/87/27/581098727.db2.gz	JGHGNWBFWJQGDZ-GVDBMIGSSA-N	0	0	331.416	0.776	1	0		ECAFRN
CCOC(=O)C(NC[C@H](O)COc1ccccc1C)C(=O)OCC	ZINC000053045218	214160995	/nfs/dbraw/zinc/16/09/95/214160995.db2.gz	SFEVIBIFINQGQX-ZDUSSCGKSA-N	0	0	339.388	0.819	1	0		ECAFRN
NC(=O)CCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O	ZINC000072141508	216028131	/nfs/dbraw/zinc/02/81/31/216028131.db2.gz	JXPKFGRMWSMPCM-AWEZNQCLSA-N	0	0	331.328	0.309	1	0		ECAFRN
COc1ccc(S(=O)(=O)N2C(=O)N[C@H](OC)[C@H]2OC)c(OC)c1	ZINC000073310631	216376218	/nfs/dbraw/zinc/37/62/18/216376218.db2.gz	JLEKDBKEWWHTAL-VXGBXAGGSA-N	0	0	346.361	0.363	1	0		ECAFRN
CN1CCN(C(=O)Cn2ncc3c2c2ccccc2oc3=O)CC1	ZINC000020215809	212112765	/nfs/dbraw/zinc/11/27/65/212112765.db2.gz	QCPDIDANJRVMKZ-UHFFFAOYSA-N	0	0	326.356	0.917	1	0		ECAFRN
Cn1c2ccn(CC(=O)NCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000082154837	217479085	/nfs/dbraw/zinc/47/90/85/217479085.db2.gz	SDPRMUHVQQIWOA-UHFFFAOYSA-N	0	0	326.356	0.355	1	0		ECAFRN
C[C@H](O)CNS(=O)(=O)c1ccc2[nH]c3c(ccnc3C(N)=O)c2c1	ZINC000084653377	217627416	/nfs/dbraw/zinc/62/74/16/217627416.db2.gz	XCLLUIUISMQEBF-QMMMGPOBSA-N	0	0	348.384	0.474	1	0		ECAFRN
CCCn1c2[nH]c(CN3C(=O)C=CC3=O)nc2c(=O)n(CCC)c1=O	ZINC000012405642	211370444	/nfs/dbraw/zinc/37/04/44/211370444.db2.gz	ZPHVCRBMRXQAFM-UHFFFAOYSA-N	0	0	345.359	0.131	1	0		ECAFRN
CCOc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1	ZINC000013153257	436059658	/nfs/dbraw/zinc/05/96/58/436059658.db2.gz	WKRFWFMOIVVSTK-CRWXNKLISA-N	0	0	328.324	0.669	1	0		ECAFRN
Cc1c[nH]c2ncnc(N3CC[C@]([NH3+])(C[N-]C(=O)C(F)(F)F)C3)c12	ZINC000053314244	214176432	/nfs/dbraw/zinc/17/64/32/214176432.db2.gz	MOLLNMWNTIXBJK-ZDUSSCGKSA-N	0	0	342.325	0.852	1	0		ECAFRN
CN1C=CCC(C(=O)Nc2ccn([C@@H]3CC[C@H](CO)O3)c(=O)n2)=C1	ZINC000100049339	219089230	/nfs/dbraw/zinc/08/92/30/219089230.db2.gz	VFSRFXPOXAAIPJ-OCCSQVGLSA-N	0	0	332.360	0.585	1	0		ECAFRN
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C=O)CC3)C(=O)O1	ZINC000003980065	210096634	/nfs/dbraw/zinc/09/66/34/210096634.db2.gz	NYZQMZUQFCPZMA-INIZCTEOSA-N	0	0	331.372	0.705	1	0		ECAFRN
CC(C)(C)c1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(N)=O)cc1	ZINC000040898485	213398373	/nfs/dbraw/zinc/39/83/73/213398373.db2.gz	IKKKZEAJOGFBOO-GFCCVEGCSA-N	0	0	341.433	0.382	1	0		ECAFRN
CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1	ZINC000040423910	213302879	/nfs/dbraw/zinc/30/28/79/213302879.db2.gz	MDHYGOBNIUVNHW-GXFFZTMASA-N	0	0	335.447	0.775	1	0		ECAFRN
CCC[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O	ZINC000013153860	283468419	/nfs/dbraw/zinc/46/84/19/283468419.db2.gz	GFKXIDZSXVVHFV-AICCOOGYSA-N	0	0	332.400	0.821	1	0		ECAFRN
O=c1[nH]c(=O)n([C@@H]2[C@H](F)[C@H](CO)[C@H]2CO)cc1C=CBr	ZINC000028228840	212606195	/nfs/dbraw/zinc/60/61/95/212606195.db2.gz	KHNZUJJZHRUOSA-UXGMSVEBSA-N	0	0	349.156	0.012	1	0		ECAFRN
CCOc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@H]3C2=O)cc1	ZINC000017393005	436100452	/nfs/dbraw/zinc/10/04/52/436100452.db2.gz	WKRFWFMOIVVSTK-KPWCQOOUSA-N	0	0	328.324	0.669	1	0		ECAFRN
CS[C@H](F)C[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000048999323	213974842	/nfs/dbraw/zinc/97/48/42/213974842.db2.gz	RDUNEPCHMZVXKP-LYZJAWHBSA-N	0	0	329.357	0.076	1	0		ECAFRN
Cc1nnc(NC(=O)NCCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)s1	ZINC000003905715	210090276	/nfs/dbraw/zinc/09/02/76/210090276.db2.gz	SWUCPLYNXIWMBX-DTIDVZRVSA-N	0	0	347.400	0.775	1	0		ECAFRN
Cc1cccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1	ZINC000000181028	209468646	/nfs/dbraw/zinc/46/86/46/209468646.db2.gz	SPZABQSAJJEIBW-UHFFFAOYSA-N	0	0	327.388	0.934	1	0		ECAFRN
CN1CCN(CC(=O)N2CCc3cccc4c3[C@H]2CNC4=O)CC1	ZINC000043178846	581098839	/nfs/dbraw/zinc/09/88/39/581098839.db2.gz	REMUWNOWOGFYCE-OAHLLOKOSA-N	0	0	328.416	0.103	1	0		ECAFRN
CC1=NO[C@@H]2C=C3Oc4c(c(O)cc(O)c4C(N)=O)[C@]3(C)C(=O)[C@@H]12	ZINC000101615472	219146360	/nfs/dbraw/zinc/14/63/60/219146360.db2.gz	HUPDEWYOZXYOQP-JFDMKLCPSA-N	0	0	330.296	0.704	1	0		ECAFRN
NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1	ZINC000066165956	215020003	/nfs/dbraw/zinc/02/00/03/215020003.db2.gz	QZIFPRRIFLBFHT-UHFFFAOYSA-N	0	0	344.784	0.320	1	0	in-vitro	ECAFRN
[NH3+][C@@H]1CCN(c2nc3c(C4CC4)cc(C(=O)[O-])c(=O)n3cc2F)C1	ZINC000003779859	210075424	/nfs/dbraw/zinc/07/54/24/210075424.db2.gz	LMPLFCNLMPLWFK-SECBINFHSA-N	0	0	332.335	0.947	1	0		ECAFRN
CC1(C)O[C@@H]2CO[C@@]3(CCS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000028765409	212635554	/nfs/dbraw/zinc/63/55/54/212635554.db2.gz	WHBMSDJIZZYNIV-DNJQJEMRSA-N	0	0	337.394	0.063	1	0		ECAFRN
CN1C(=O)[C@@](C)(O)[C@@H](O)[C@@H]1Cc1ccc2c(c1)C[C@@H](C(C)(C)O)O2	ZINC000049032057	213979342	/nfs/dbraw/zinc/97/93/42/213979342.db2.gz	YSTJGABLVSIEEQ-OWCBBSPXSA-N	0	0	335.400	0.256	1	0		ECAFRN
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)[C@H]1C[C@H]1OC2=O	ZINC000102031298	219181980	/nfs/dbraw/zinc/18/19/80/219181980.db2.gz	NAKLYQWJSWAGRL-YMTKRHACSA-N	0	0	334.324	0.654	1	0		ECAFRN
O=c1[nH]nc(Cc2ccccc2)n1N1C(=O)[C@@H]2CCCC[C@H]2C1=O	ZINC000102938960	219242490	/nfs/dbraw/zinc/24/24/90/219242490.db2.gz	LZKYMKWCDMLTJE-CHWSQXEVSA-N	0	0	326.356	0.973	1	0		ECAFRN
CCN(CC)C(=O)n1cnc(S(=O)(=O)[C@@H](C(=O)OC)C(C)C)n1	ZINC000103187286	219267535	/nfs/dbraw/zinc/26/75/35/219267535.db2.gz	LHUTUUXZZUKTSE-SNVBAGLBSA-N	0	0	346.409	0.559	1	0		ECAFRN
COCN1c2ccccc2C(=O)N2C=C(/C=C/C(N)=O)C[C@H]2C1=O	ZINC000001617626	209767907	/nfs/dbraw/zinc/76/79/07/209767907.db2.gz	PFZUOFXFXHKZOR-UZYOAWRESA-N	0	0	327.340	0.777	1	0		ECAFRN
CC(C)CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(O)C=O	ZINC000036322534	213084487	/nfs/dbraw/zinc/08/44/87/213084487.db2.gz	IDUBMOGCWJSFJI-HNNXBMFYSA-N	0	0	335.404	0.724	1	0		ECAFRN
CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)N1CCN(C)CC1	ZINC000036169850	213074244	/nfs/dbraw/zinc/07/42/44/213074244.db2.gz	LXMAZKVUJYXVAK-UHFFFAOYSA-N	0	0	343.449	0.755	3	0		ECAFRN
CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C	ZINC000034148640	212975002	/nfs/dbraw/zinc/97/50/02/212975002.db2.gz	AHIWJYKDBBBJDM-AHTXKAPNSA-N	0	0	327.377	0.825	1	0		ECAFRN
CO[C@H]1OC[C@H]2OC(C)(C)O[C@@H]2[C@@]1(F)CCn1ccc(=O)[nH]c1=O	ZINC000027892693	212584103	/nfs/dbraw/zinc/58/41/03/212584103.db2.gz	JEJDFBPHTAKGGE-ZFVXVEAMSA-N	0	0	344.339	0.158	1	0		ECAFRN
O=C1[C@@H](O)[C@](O)(c2ccccc2)[C@H]([C@H](O)c2ccccc2)N1CO	ZINC000095099419	560062477	/nfs/dbraw/zinc/06/24/77/560062477.db2.gz	ZBOURGDYCAQNKG-HPFXQQBRSA-N	0	0	329.352	0.129	1	0	biogenic,in-vitro	ECAFRN
O=c1ccc2cc3ccoc3c(O[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c2o1	ZINC000014885061	571727024	/nfs/dbraw/zinc/72/70/24/571727024.db2.gz	HBYXUKYDTXEALZ-QMABLASFSA-N	0	0	334.280	0.357	1	0	endogenous,in-man	ECAFRN
NC(=O)CC[C@@H]([NH3+])C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000100386507	574417619	/nfs/dbraw/zinc/41/76/19/574417619.db2.gz	MHJZIHCMEIRGHH-LLVKDONJSA-N	0	0	332.360	0.705	1	0	endogenous,in-vitro	ECAFRN
CC1(Nc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCCC1	ZINC000048998171	213975160	/nfs/dbraw/zinc/97/51/60/213975160.db2.gz	WPVQAKZMPWDIGT-CGEWXTDFSA-N	0	0	349.391	0.182	1	0		ECAFRN
CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O	ZINC000004355441	210178770	/nfs/dbraw/zinc/17/87/70/210178770.db2.gz	OSLMBHQGRIHGQK-OAHLLOKOSA-N	0	0	331.372	0.894	3	0		ECAFRN
COCCn1cc2c(n1)CCc1c-2sc(NC(N)=O)c1C(N)=O	ZINC000066074005	215007154	/nfs/dbraw/zinc/00/71/54/215007154.db2.gz	YJJNBANRZSLOOR-UHFFFAOYSA-N	0	0	335.389	0.946	1	0		ECAFRN
O=C(OC[C@H]1O[C@@H]2[C@H](Oc3nc(=O)ccn32)[C@@H]1O)c1ccccc1	ZINC000004012704	210100318	/nfs/dbraw/zinc/10/03/18/210100318.db2.gz	UDIXPZFDRWDWAJ-FMKGYKFTSA-N	0	0	330.296	0.120	1	0		ECAFRN
CC[C@@H](C(=O)OC)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1	ZINC000103187275	219267235	/nfs/dbraw/zinc/26/72/35/219267235.db2.gz	UGSKIDONMVDYMI-VIFPVBQESA-N	0	0	332.382	0.313	1	0		ECAFRN
Cc1nc2c(c(-c3ccco3)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000103249494	219275252	/nfs/dbraw/zinc/27/52/52/219275252.db2.gz	VGRYWQMGBWLHJU-XNIJJKJLSA-N	0	0	346.343	0.193	1	0		ECAFRN
CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(N)=O)cc1	ZINC000040898482	213398512	/nfs/dbraw/zinc/39/85/12/213398512.db2.gz	IKKKZEAJOGFBOO-LBPRGKRZSA-N	0	0	341.433	0.382	1	0		ECAFRN
CCCCO[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000035066225	213007090	/nfs/dbraw/zinc/00/70/90/213007090.db2.gz	OMOMUDIDHUJZPI-BYNSBNAKSA-N	0	0	332.349	0.955	1	0		ECAFRN
OC[C@H]1O[C@@H](n2c(Cl)c(Cl)nc2Br)[C@H](O)[C@H]1O	ZINC000033505280	212944003	/nfs/dbraw/zinc/94/40/03/212944003.db2.gz	WZXKHIXADNGQNQ-PAMHENJLSA-N	0	0	347.980	0.564	1	0		ECAFRN
CC(=O)NC[C@H]1CN(c2ccc3c(c2)C[C@@H](C)[C@H]3C(=O)CO)C(=O)O1	ZINC000027421480	212557084	/nfs/dbraw/zinc/55/70/84/212557084.db2.gz	BRCLLEJIPUSHOV-OVWKYPIYSA-N	0	0	346.383	0.985	1	0		ECAFRN
CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2	ZINC000004917124	210322864	/nfs/dbraw/zinc/32/28/64/210322864.db2.gz	HQJUVRGQEPLMLJ-NSHDSACASA-N	0	0	342.373	0.293	3	0		ECAFRN
OCc1nccc(N2CCN(c3nc(Cl)nc(Cl)n3)CC2)n1	ZINC000013472144	135700926	/nfs/dbraw/zinc/70/09/26/135700926.db2.gz	ABOAIPXNJBOFBA-UHFFFAOYSA-N	0	0	342.190	0.787	1	0		ECAFRN
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@]1(O)CCO[C@@H]1O2	ZINC000013308689	571696697	/nfs/dbraw/zinc/69/66/97/571696697.db2.gz	OZSVZTQMDLNGFU-SJORKVTESA-N	0	0	346.291	0.841	1	0	endogenous,in-man	ECAFRN
CC(C)CCNC(=O)CNC(=O)[C@@H](Cc1ccccc1)N(O)C=O	ZINC000036322530	213084152	/nfs/dbraw/zinc/08/41/52/213084152.db2.gz	IDUBMOGCWJSFJI-OAHLLOKOSA-N	0	0	335.404	0.724	1	0		ECAFRN
O=c1[nH]c(=O)n([C@@H]2CCC[C@@H]2CO)cc1I	ZINC000026153544	212509331	/nfs/dbraw/zinc/50/93/31/212509331.db2.gz	FPVKYQHLGQGPJA-HTRCEHHLSA-N	0	0	336.129	0.475	1	0		ECAFRN
COC(=O)CN(C)c1ccc(S(=O)(=O)N(C)C)c2nonc21	ZINC000169308044	533481015	/nfs/dbraw/zinc/48/10/15/533481015.db2.gz	NKLKKHAHSKACAV-UHFFFAOYSA-N	0	0	328.350	0.082	1	0		ECAFRN
CC(=O)O[C@H]1[C@@]2(C)C(=O)OC[C@@]2(C)[C@@]2(O)CC[C@]3(C)OC(=O)C[C@@]132	ZINC000039137272	560081787	/nfs/dbraw/zinc/08/17/87/560081787.db2.gz	XBXBHWWUIPMADO-ACPRQPMVSA-N	0	0	338.356	0.718	1	0	biogenic,in-vitro	ECAFRN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000050027347	571766797	/nfs/dbraw/zinc/76/67/97/571766797.db2.gz	KBUBZAMBIVEFEI-HIFRSBDPSA-N	0	0	341.371	0.573	1	0	endogenous,in-man	ECAFRN
O=C1CS[C@@H]([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)N1c1ccc(Cl)cc1	ZINC000103178921	219266609	/nfs/dbraw/zinc/26/66/09/219266609.db2.gz	DYUVTKQYBKMRNC-CYDRSHDDSA-N	0	0	345.804	0.227	1	0		ECAFRN
CC(=O)OCC(COC(C)=O)OCn1cnc2c1nc(N)nc2F	ZINC000026978888	212542381	/nfs/dbraw/zinc/54/23/81/212542381.db2.gz	ILUQKYMFAZBYMI-UHFFFAOYSA-N	0	0	341.299	0.017	1	0		ECAFRN
CCOC(=O)c1ccc(NC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	ZINC000015952735	211872273	/nfs/dbraw/zinc/87/22/73/211872273.db2.gz	PPMNKMXUHYZQCF-UHFFFAOYSA-N	0	0	346.343	0.095	3	0		ECAFRN
CC1(C)S[C@H]2[C@@H](NC(=O)C3([NH3+])CCCCC3)C(=O)N2[C@@H]1C(=O)[O-]	ZINC000011616235	211226549	/nfs/dbraw/zinc/22/65/49/211226549.db2.gz	HGBLNBBNRORJKI-NGZCFLSTSA-N	0	0	341.433	0.280	1	0		ECAFRN
Cc1occc1C(=O)N1C[C@@H](NS(C)(=O)=O)[C@H]2OCCC[C@H]2C1	ZINC000096092236	218587158	/nfs/dbraw/zinc/58/71/58/218587158.db2.gz	NAABZYOLAFYJAI-YUTCNCBUSA-N	0	0	342.417	0.757	1	0		ECAFRN
CC(=O)O[C@@H]1[C@@H](C)O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000086861017	278220951	/nfs/dbraw/zinc/22/09/51/278220951.db2.gz	QZQMGQQOGJIDKJ-BZSUZSTPSA-N	0	0	332.305	0.089	2	0		ECAFRN
O=c1ccc2cc3ccoc3c(O[C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c2o1	ZINC000014885063	571726810	/nfs/dbraw/zinc/72/68/10/571726810.db2.gz	HBYXUKYDTXEALZ-JGLBJEFFSA-N	0	0	334.280	0.357	1	0	endogenous,in-man	ECAFRN
Cc1cn2c(nc1=O)O[C@@H]1[C@@H](O)[C@@H](COC(=O)c3ccccc3)O[C@@H]12	ZINC000004144088	210131981	/nfs/dbraw/zinc/13/19/81/210131981.db2.gz	OEZLBICZCOZJID-COMQUAJESA-N	0	0	344.323	0.428	1	0		ECAFRN
CCCCON1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1	ZINC000102980316	219246037	/nfs/dbraw/zinc/24/60/37/219246037.db2.gz	BXVHWILWXPDAIT-QDMKHBRRSA-N	0	0	331.365	0.829	1	0		ECAFRN
Cc1nc2c(c(-c3ccoc3)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000103249497	219275415	/nfs/dbraw/zinc/27/54/15/219275415.db2.gz	COJASDSELIVXRA-XNIJJKJLSA-N	0	0	346.343	0.193	1	0		ECAFRN
N#CNCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O	ZINC000072175583	216064754	/nfs/dbraw/zinc/06/47/54/216064754.db2.gz	OYLAMALLSHUCLX-AWEZNQCLSA-N	0	0	328.328	0.504	1	0		ECAFRN
CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1	ZINC000000218165	209492031	/nfs/dbraw/zinc/49/20/31/209492031.db2.gz	MWXXVGSUCFOTPY-GFCCVEGCSA-N	0	0	333.454	0.190	3	0		ECAFRN
CC(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2	ZINC000004917126	210322635	/nfs/dbraw/zinc/32/26/35/210322635.db2.gz	HQJUVRGQEPLMLJ-LLVKDONJSA-N	0	0	342.373	0.293	3	0		ECAFRN
OC[C@H]1O[C@@H](c2nc3cc4ccccc4cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169311025	226240938	/nfs/dbraw/zinc/24/09/38/226240938.db2.gz	KCPCQWPZEYVONR-IBEHDNSVSA-N	0	0	330.340	0.231	1	0		ECAFRN
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(OC)cc1	ZINC000169353665	528048638	/nfs/dbraw/zinc/04/86/38/528048638.db2.gz	OTUCHGGGLKIQFI-OLZOCXBDSA-N	0	0	333.344	0.538	1	0		ECAFRN
C[C@H]1C(=O)c2[nH]c(CCN3N=C(Cl)CCC3=O)nc2N(C)C1=O	ZINC000100034719	219088799	/nfs/dbraw/zinc/08/87/99/219088799.db2.gz	VKHZSLSHGTZYDP-ZETCQYMHSA-N	0	0	337.767	0.922	1	0		ECAFRN
COc1cc(OC)nc([C@@H](O)c2ccccc2NS(N)(=O)=O)n1	ZINC000103181116	219266263	/nfs/dbraw/zinc/26/62/63/219266263.db2.gz	RMUZBOHGKZAMHJ-LBPRGKRZSA-N	0	0	340.361	0.191	1	0		ECAFRN
CCOc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@H]3C2=O)cc1	ZINC000036253042	213078277	/nfs/dbraw/zinc/07/82/77/213078277.db2.gz	WKRFWFMOIVVSTK-LVEBTZEWSA-N	0	0	328.324	0.669	1	0		ECAFRN
COc1ccc(-c2nnnn2-c2ccc(S(N)(=O)=O)cc2)cc1	ZINC000073311324	216376354	/nfs/dbraw/zinc/37/63/54/216376354.db2.gz	DQPBHLYJLRSBKW-UHFFFAOYSA-N	0	0	331.357	0.985	1	0		ECAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@@H](CO)[C@H]2CO)cc1C=CBr	ZINC000195379244	240946866	/nfs/dbraw/zinc/94/68/66/240946866.db2.gz	QGGAZAZNSOAXMJ-HFVMFMDWSA-N	0	0	331.166	0.064	1	0		ECAFRN
COC(=O)[C@H](CCSC)NC(=O)C/C=C\[C@@H](C)[C@@H](CO)OC	ZINC000007998334	210880535	/nfs/dbraw/zinc/88/05/35/210880535.db2.gz	DFDWCNWYFBIXGM-BDTQGIJQSA-N	0	0	333.450	0.987	1	0		ECAFRN
CC1=N[C@@]2(CC[C@@H]3CN(S(=O)(=O)CC(C)C)C[C@@H]32)C(=O)N1C	ZINC000096261423	218731027	/nfs/dbraw/zinc/73/10/27/218731027.db2.gz	QJSVSLHNOAJFBW-VNHYZAJKSA-N	0	0	327.450	0.943	1	0		ECAFRN
Cc1c(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c(=O)n(C)c(=O)n1C	ZINC000004337726	300987510	/nfs/dbraw/zinc/98/75/10/300987510.db2.gz	TUYDDYSZXYCGIS-NXEZZACHSA-N	0	0	329.422	0.059	3	0		ECAFRN
Cc1c(O)cc(C(C)C)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000085947729	571791796	/nfs/dbraw/zinc/79/17/96/571791796.db2.gz	KKDBPBRQLCHZDX-CQJMVSDSSA-N	0	0	328.361	0.003	1	0	endogenous,in-man	ECAFRN
Cc1c[nH]c2ncnc(N3CC[C@@]([NH3+])(C[N-]C(=O)C(F)(F)F)C3)c12	ZINC000053314247	214176544	/nfs/dbraw/zinc/17/65/44/214176544.db2.gz	MOLLNMWNTIXBJK-CYBMUJFWSA-N	0	0	342.325	0.852	1	0		ECAFRN
C/C=C/CSc1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000048998070	213975035	/nfs/dbraw/zinc/97/50/35/213975035.db2.gz	JHIOUFFNGKPBPS-SGIKOPEWSA-N	0	0	338.389	0.106	1	0		ECAFRN
O=C1OC(=CCn2ccc(=O)[nH]c2=O)C(OCc2ccccc2)C1=O	ZINC000003626388	210069050	/nfs/dbraw/zinc/06/90/50/210069050.db2.gz	NWGPQGGTTMQEHY-SDQBBNPISA-N	0	0	342.307	0.964	1	0		ECAFRN
CCc1nnc(NC(=O)NCN2C(=O)[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)s1	ZINC000003628172	210068887	/nfs/dbraw/zinc/06/88/87/210068887.db2.gz	VVQJTXYOVPTGQU-YDRMRZIKSA-N	0	0	347.400	0.987	1	0		ECAFRN
O=C(Nc1cccc(C(F)(F)F)c1)C(O)=C1NC(=S)NC1=O	ZINC000102960084	219244149	/nfs/dbraw/zinc/24/41/49/219244149.db2.gz	OGOXFBDSAVPZJB-SSDOTTSWSA-N	0	0	331.275	0.586	1	0		ECAFRN
Cc1cn([C@H]2C[C@@H](O[C@@H]3CCCCO3)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000001633463	209771496	/nfs/dbraw/zinc/77/14/96/209771496.db2.gz	OXJNHJLFDYNDBW-FDYHWXHSSA-N	0	0	326.349	0.037	1	0		ECAFRN
COC(=O)/C=C/c1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	ZINC000028862636	212641102	/nfs/dbraw/zinc/64/11/02/212641102.db2.gz	LGZYYCJEQTVEJH-QBODLPLBSA-N	0	0	342.307	0.274	1	0		ECAFRN
NC(=[NH2+])c1ccc2[nH]c(C(=O)NCCC(=O)NCCC(=O)[O-])cc2c1	ZINC000013764915	211635280	/nfs/dbraw/zinc/63/52/80/211635280.db2.gz	XPJHCXBWTSKRLT-UHFFFAOYSA-N	0	0	345.359	0.163	1	0		ECAFRN
CN1C(=O)Nc2ccc(Br)cc2[C@@]12NC(=O)NC2=O	ZINC000013455896	211561196	/nfs/dbraw/zinc/56/11/96/211561196.db2.gz	BIKUVEGUTLMXRM-LLVKDONJSA-N	0	0	325.122	0.919	1	0		ECAFRN
Cc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@@H]3[C@@H]2CO)cc1	ZINC000005844964	210547769	/nfs/dbraw/zinc/54/77/69/210547769.db2.gz	FZCROSZKQLEXNC-BFHYXJOUSA-N	0	0	327.402	0.880	1	0		ECAFRN
CCCCNC(=O)[C@H]1[C@H]2C=C[C@]3(CN(CC(=O)OCC)C(=O)[C@H]13)O2	ZINC000004991797	210352386	/nfs/dbraw/zinc/35/23/86/210352386.db2.gz	SDRLYENAAMMRGC-LRCAOYNASA-N	0	0	336.388	0.248	1	0		ECAFRN
O=C1Nc2ccccc2[C@@]12SC[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	ZINC000049802994	214032508	/nfs/dbraw/zinc/03/25/08/214032508.db2.gz	QZKBLZDZTMSEPS-MQIPJXDCSA-N	0	0	329.381	0.740	1	0		ECAFRN
CC(C)(C)c1ccc2c(c1)[n+]([O-])c(NCCN1CCOCC1)n[n+]2[O-]	ZINC000101103096	219115792	/nfs/dbraw/zinc/11/57/92/219115792.db2.gz	JDGDFQPDSVVDPA-UHFFFAOYSA-N	0	0	347.419	0.543	1	0		ECAFRN
CC(=O)NC[C@H]1CN(c2ccc(-n3cc(C=O)nn3)c(F)c2)C(=O)O1	ZINC000003918635	210093494	/nfs/dbraw/zinc/09/34/94/210093494.db2.gz	OYHRFPCSCUKHFQ-LBPRGKRZSA-N	0	0	347.306	0.680	1	0		ECAFRN
Cc1ccc(-c2c3c(cn2-n2cnnc2)n(C)c(=O)n(C)c3=O)cc1	ZINC000003634601	210068813	/nfs/dbraw/zinc/06/88/13/210068813.db2.gz	VVQUQZAMGRPTKM-UHFFFAOYSA-N	0	0	336.355	0.917	3	0	aggregator	ECAFRN
O=C(Nc1cccc(C(F)(F)F)c1)C(O)=C1NC(=S)NC1=O	ZINC000102960086	219244017	/nfs/dbraw/zinc/24/40/17/219244017.db2.gz	OGOXFBDSAVPZJB-ZETCQYMHSA-N	0	0	331.275	0.586	1	0		ECAFRN
COc1nc(=O)n(C)c(CC(F)(COC(C)=O)COC(C)=O)c1C	ZINC000072127901	216019481	/nfs/dbraw/zinc/01/94/81/216019481.db2.gz	XDULELXTYMSRHK-UHFFFAOYSA-N	0	0	344.339	0.474	1	0		ECAFRN
CCc1cc(=O)oc2cc(O[C@H]3SC[C@H](O)[C@H](O)[C@H]3O)ccc12	ZINC000029405576	212665079	/nfs/dbraw/zinc/66/50/79/212665079.db2.gz	AJPYMAXBUCUFLQ-KSYCFECVSA-N	0	0	338.381	0.890	1	0		ECAFRN
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@]1(O)CCO[C@@H]1O2	ZINC000013308687	571696474	/nfs/dbraw/zinc/69/64/74/571696474.db2.gz	OZSVZTQMDLNGFU-IAGOWNOFSA-N	0	0	346.291	0.841	1	0	endogenous,in-man	ECAFRN
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(C)=O	ZINC000004355442	210178676	/nfs/dbraw/zinc/17/86/76/210178676.db2.gz	OSLMBHQGRIHGQK-HNNXBMFYSA-N	0	0	331.372	0.894	3	0		ECAFRN
COc1ccc(OC)c(S(=O)(=O)N[C@@H]2C[C@H](C)N(C#N)C2)c1	ZINC000066079913	215007764	/nfs/dbraw/zinc/00/77/64/215007764.db2.gz	OBODFDBEYMKZMM-WDEREUQCSA-N	0	0	325.390	0.926	1	0		ECAFRN
CCC[C@H](C(=O)OC)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1	ZINC000103187282	219267442	/nfs/dbraw/zinc/26/74/42/219267442.db2.gz	UFFFNHXLVMMKAK-SNVBAGLBSA-N	0	0	346.409	0.703	1	0		ECAFRN
CN(C)C(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1	ZINC000103230839	219272222	/nfs/dbraw/zinc/27/22/22/219272222.db2.gz	RDYCCSPIMMKYFR-UHFFFAOYSA-N	0	0	346.431	0.963	1	0		ECAFRN
CCOC(=O)COCn1cc(C=CBr)c(=O)[nH]c1=O	ZINC000040752913	213381433	/nfs/dbraw/zinc/38/14/33/213381433.db2.gz	LBDMETBKQUXNIH-ONEGZZNKSA-N	0	0	333.138	0.439	1	0		ECAFRN
COC(=O)/C=C/c1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	ZINC000028862605	212640581	/nfs/dbraw/zinc/64/05/81/212640581.db2.gz	VGWZZEPHJHSQII-AYLMVEPYSA-N	0	0	342.307	0.274	1	0		ECAFRN
O=c1[nH]c(=O)n([C@@H]2[C@@H](F)[C@H](CO)[C@@H]2CO)cc1C=CBr	ZINC000028228847	212606367	/nfs/dbraw/zinc/60/63/67/212606367.db2.gz	KHNZUJJZHRUOSA-NAAIYZQTSA-N	0	0	349.156	0.012	1	0		ECAFRN
O=C1[C@@H]2CC[C@@H]3C(=O)C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2C(=O)N1Cc1ccccc1	ZINC000007998707	210880988	/nfs/dbraw/zinc/88/09/88/210880988.db2.gz	ZLPKGXQZXNRBPP-LJFFPRQNSA-N	0	0	343.379	0.509	1	0		ECAFRN
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)[C@@]1(O)CCO[C@H]1O2	ZINC000013308692	571696661	/nfs/dbraw/zinc/69/66/61/571696661.db2.gz	OZSVZTQMDLNGFU-IRXDYDNUSA-N	0	0	346.291	0.841	1	0	endogenous,in-man	ECAFRN
OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCCC2)[C@@H](O)[C@@H]1O	ZINC000012652657	581096453	/nfs/dbraw/zinc/09/64/53/581096453.db2.gz	SZBULDQSDUXAPJ-YGSHXTJESA-N	0	0	349.391	0.182	1	0		ECAFRN
CN1c2ccccc2[C@@]2(SC[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)C1=O	ZINC000049808401	214033929	/nfs/dbraw/zinc/03/39/29/214033929.db2.gz	DYGCVBRVDDULES-GDZNZVCISA-N	0	0	343.408	0.764	1	0		ECAFRN
CN1C=CCC(C(=O)Nc2ccn([C@H]3CC[C@H](CO)O3)c(=O)n2)=C1	ZINC000100049341	219088734	/nfs/dbraw/zinc/08/87/34/219088734.db2.gz	VFSRFXPOXAAIPJ-TZMCWYRMSA-N	0	0	332.360	0.585	1	0		ECAFRN
CCCn1[nH]cc/c1=N\C(=O)CN1CCn2c(nnc2C2CC2)C1	ZINC000100975539	219112637	/nfs/dbraw/zinc/11/26/37/219112637.db2.gz	DLRYYTTWERQYBL-QGOAFFKASA-N	0	0	329.408	0.638	1	0		ECAFRN
O=C(NCCN1CCOCC1)c1cnn2c1[nH]c(=O)c1ccccc12	ZINC000043079887	213557342	/nfs/dbraw/zinc/55/73/42/213557342.db2.gz	XNYOOYGDOKWZAS-UHFFFAOYSA-N	0	0	341.371	0.650	1	0		ECAFRN
CN1C(=O)N[C@@H]2[C@H]3NC(=O)c4ccc(Br)n4[C@H]3C[C@@]21O	ZINC000038694565	213220611	/nfs/dbraw/zinc/22/06/11/213220611.db2.gz	MPASKXAEPUAMBS-FNQQPIMXSA-N	0	0	341.165	0.020	1	0		ECAFRN
COc1nc(CC(O)(COC(C)=O)COC(C)=O)c(C)c(OC)n1	ZINC000072127568	216017777	/nfs/dbraw/zinc/01/77/77/216017777.db2.gz	HPQRKEIGOQFAGS-UHFFFAOYSA-N	0	0	342.348	0.202	1	0		ECAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3cc[n+](C)cc3)[C@H](C)[C@H]12	ZINC000027658019	212572071	/nfs/dbraw/zinc/57/20/71/212572071.db2.gz	XHUWFRYGSSYPDI-FPQZTECRSA-O	0	0	349.432	0.898	1	0		ECAFRN
NC(=[NH2+])c1ccc(C(=O)NCCC(=O)N2CCC(C(=O)[O-])CC2)cc1	ZINC000026250310	212512552	/nfs/dbraw/zinc/51/25/52/212512552.db2.gz	PPPMYYZMMCUFIU-UHFFFAOYSA-N	0	0	346.387	0.414	1	0		ECAFRN
Cc1ccccc1OCC(=O)NN1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O	ZINC000018324015	436105908	/nfs/dbraw/zinc/10/59/08/436105908.db2.gz	YSBRSZUDCWLCHW-NEBZKDRISA-N	0	0	328.324	0.343	1	0		ECAFRN
CC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1	ZINC000169322910	526395995	/nfs/dbraw/zinc/39/59/95/526395995.db2.gz	GPJHMXRPJFMHSR-UHFFFAOYSA-N	0	0	346.430	0.324	1	0		ECAFRN
Cc1cn2c(nc1=O)O[C@H]1[C@@H](O)[C@@H](COC(=O)c3ccccc3)O[C@@H]12	ZINC000004144087	210132315	/nfs/dbraw/zinc/13/23/15/210132315.db2.gz	OEZLBICZCOZJID-OSFYFWSMSA-N	0	0	344.323	0.428	1	0		ECAFRN
CCOC(=O)Cc1nnc2n(c1=O)CCN2c1ccccc1OC	ZINC000103247539	219274723	/nfs/dbraw/zinc/27/47/23/219274723.db2.gz	VRKJOXAWUNWWQT-UHFFFAOYSA-N	0	0	330.344	0.904	1	0		ECAFRN
OC[C@@H]1O[C@H](n2cnc3c2ncnc3-c2ccccc2)[C@@H](O)[C@H]1O	ZINC000040753400	213381972	/nfs/dbraw/zinc/38/19/72/213381972.db2.gz	MTNIRTDDXIKWCH-CFMVVWHZSA-N	0	0	328.328	0.105	1	0		ECAFRN
Cc1ccccc1OCC(=O)NN1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@H]2C1=O	ZINC000036246497	213078960	/nfs/dbraw/zinc/07/89/60/213078960.db2.gz	YSBRSZUDCWLCHW-IKARSPCKSA-N	0	0	328.324	0.343	1	0		ECAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)S2)cc1C=CBr	ZINC000026671053	212530589	/nfs/dbraw/zinc/53/05/89/212530589.db2.gz	MHIWAWLDGNOCRU-RNVICZODSA-N	0	0	349.206	0.260	1	0		ECAFRN
Cn1cccc1C(=O)N1CC[C@@H]2[C@H](CNS(C)(=O)=O)OC[C@@H]2C1	ZINC000096089014	218584694	/nfs/dbraw/zinc/58/46/94/218584694.db2.gz	DSMJNPOICGMILG-OBJOEFQTSA-N	0	0	341.433	0.051	1	0		ECAFRN
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)NC2CCCC2)[C@@H]3C1=O	ZINC000004991816	210352955	/nfs/dbraw/zinc/35/29/55/210352955.db2.gz	TXVIDPAREKJLLS-MJXUCMMTSA-N	0	0	348.399	0.390	3	0		ECAFRN
C[C@@H]1CC(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C1=O	ZINC000102087762	219185634	/nfs/dbraw/zinc/18/56/34/219185634.db2.gz	INWWGYLFBRFPPX-GFCCVEGCSA-N	0	0	333.363	0.869	1	0		ECAFRN
CC[C@H](C(=O)OC)S(=O)(=O)c1ncn(C(=O)N(CC)CC)n1	ZINC000103187277	219267047	/nfs/dbraw/zinc/26/70/47/219267047.db2.gz	UGSKIDONMVDYMI-SECBINFHSA-N	0	0	332.382	0.313	1	0		ECAFRN
CCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Cl)c(Cl)n4[C@@H]3C[C@]21O	ZINC000103301506	219287343	/nfs/dbraw/zinc/28/73/43/219287343.db2.gz	KLLLEKAQTJBRKR-SKNMHBRKSA-N	0	0	345.186	0.954	1	0		ECAFRN
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)[C@H]1NCCC1=O	ZINC000040709809	213373093	/nfs/dbraw/zinc/37/30/93/213373093.db2.gz	HJDKXZXSPNJOCH-HOCLYGCPSA-N	0	0	329.400	0.267	1	0		ECAFRN
CC1(C)O[C@H]2[C@@H](O1)[C@@H]1NC(=O)c3cc4c(cc3[C@H]1C[C@@H]2O)OCO4	ZINC000035949762	213052521	/nfs/dbraw/zinc/05/25/21/213052521.db2.gz	QVWYYXPLQZHYHP-MTVVJKOXSA-N	0	0	333.340	0.896	1	0		ECAFRN
COC(=O)[C@H](Cc1ccc(O)cc1)N1C[C@@H](CO)O[C@H](OC)C1	ZINC000072179569	216066537	/nfs/dbraw/zinc/06/65/37/216066537.db2.gz	KPERDEZRKBQFJI-KKUMJFAQSA-N	0	0	325.361	0.142	1	0		ECAFRN
C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(O)[C@@H](O)C[C@@]13C[C@@H](CC[C@@H]1[C@@]2(C)O)[C@](C)(O)C3	ZINC000027896037	212584068	/nfs/dbraw/zinc/58/40/68/212584068.db2.gz	DRVDVCCXGMHXKM-WLYRFEJESA-N	0	0	340.460	0.807	1	0		ECAFRN
O=C([O-])CCNC(=O)C1CCN(C(=O)CCC2CC[NH2+]CC2)CC1	ZINC000026403131	212519055	/nfs/dbraw/zinc/51/90/55/212519055.db2.gz	HQDDIUSWNJTKDK-UHFFFAOYSA-N	0	0	339.436	0.596	1	0		ECAFRN
CCOC(=O)N1CCN(c2c(=O)c(=O)c2NCCCOC)CC1	ZINC000020379129	212124429	/nfs/dbraw/zinc/12/44/29/212124429.db2.gz	GQVYIRDEGMKCQU-UHFFFAOYSA-N	0	0	325.365	0.010	1	0		ECAFRN
O=C([C@H]1CCCO1)N1CCc2ncc(CN3CCOCC3)n2CC1	ZINC000096067906	218564949	/nfs/dbraw/zinc/56/49/49/218564949.db2.gz	WZMIMXJSRSUSEG-OAHLLOKOSA-N	0	0	334.420	0.279	1	0		ECAFRN
NC(=O)[C@@H](Nc1c(=O)c(=O)c1Nc1ccncc1)c1cccc(O)c1	ZINC000100081635	581098979	/nfs/dbraw/zinc/09/89/79/581098979.db2.gz	GPXKVULNYYNGDP-LBPRGKRZSA-N	0	0	338.323	0.765	1	0	in-vitro	ECAFRN