smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[N@@+]1([O-])C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12	ZINC000299811079	717180524	/nfs/dbraw/zinc/18/05/24/717180524.db2.gz	VGHMTVPITNSETO-FXPJJYJSSA-N	0	0	465.384	2.020	1	30		JEEFRN
C=CCc1ccc(O[C@H]2O[C@H]([C@H](O)CCCO)[C@@H](O)[C@H](O)[C@@]2(CCCO)OCCCCC)cc1	ZINC000085592252	291466687	/nfs/dbraw/zinc/46/66/87/291466687.db2.gz	GETMOSULYFHOMH-GNPXQVHSSA-N	0	0	482.614	2.092	1	30	biogenic,in-vitro	JEEFRN
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC[C@H](Cc2ccccc2)[C@H](CC)CO)cc1	ZINC000085592254	291466735	/nfs/dbraw/zinc/46/67/35/291466735.db2.gz	QOQQPJYZVVBLDI-OTJCOCHBSA-N	0	0	486.605	2.496	1	30	biogenic,in-vitro	JEEFRN
CCC(=O)O[C@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(=O)CC(C)C)C[C@@]3(COC(C)=O)[C@@]1(C)[C@@]21CO1	ZINC000100257392	291469451	/nfs/dbraw/zinc/46/94/51/291469451.db2.gz	HHSVPRXLNYVHLR-VIXQNYNESA-N	0	0	480.554	2.083	1	30	endogenous,in-man	JEEFRN
C/C(=N\NC(N)=[NH2+])[C@H](C[NH+]1CCOCC1)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000005824227	562935193	/nfs/dbraw/zinc/93/51/93/562935193.db2.gz	AWLRZHKRHJDGHC-MYTASIRXSA-N	0	0	463.538	2.438	1	30		JEEFRN
C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	ZINC000008688078	562953694	/nfs/dbraw/zinc/95/36/94/562953694.db2.gz	QDXHNMWBUFKVKV-WDUBJYCISA-N	0	0	463.575	2.222	3	30		JEEFRN
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1	ZINC000013440097	562962879	/nfs/dbraw/zinc/96/28/79/562962879.db2.gz	QJZCQIBNRADVSW-UKILVPOCSA-N	0	0	499.571	2.425	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)N[C@H](C(=O)NO)C(C)(C)SCc2cccnc2)cc1	ZINC000013537412	562972765	/nfs/dbraw/zinc/97/27/65/562972765.db2.gz	AYPPVQRNMZPQMU-LJQANCHMSA-N	0	0	463.581	2.348	1	30		JEEFRN
CC(C)(C)NC(=O)[C@H](c1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1	ZINC000013556897	562973775	/nfs/dbraw/zinc/97/37/75/562973775.db2.gz	UTVKWFNGXGAJBU-UFYCRDLUSA-N	0	0	484.578	2.419	1	30		JEEFRN
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2ccccc2F)CC1)[C@H](F)C(=O)NO	ZINC000013587666	562977254	/nfs/dbraw/zinc/97/72/54/562977254.db2.gz	XCOMSYQEWNVKAT-UXPWSPDFSA-N	0	0	466.529	2.115	1	30		JEEFRN
C=CC[C@H](NC(=O)[C@@H]1C[C@@H]1C(=O)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	ZINC000013742371	562987479	/nfs/dbraw/zinc/98/74/79/562987479.db2.gz	XHZLZRYOOJJBJX-DTILQVPTSA-N	0	0	480.646	2.470	1	30		JEEFRN
O=C[C@H](Cc1ccccc1)NC(=O)[C@@H](COCc1ccccc1)NS(=O)(=O)c1ccccc1	ZINC000013780259	562991829	/nfs/dbraw/zinc/99/18/29/562991829.db2.gz	XBLGNXQVXUVMQO-LADGPHEKSA-N	0	0	466.559	2.477	1	30		JEEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1	ZINC000013808071	562995421	/nfs/dbraw/zinc/99/54/21/562995421.db2.gz	OAFNGMDYNNWAIT-OAQYLSRUSA-N	0	0	495.561	2.125	1	30		JEEFRN
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N2CCCS2(=O)=O)CC1	ZINC000013833321	563000329	/nfs/dbraw/zinc/00/03/29/563000329.db2.gz	NRSIOWHLRMWLDB-DHIUTWEWSA-N	0	0	467.595	2.266	1	30		JEEFRN
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2cnccn2)c2ccccc2)CC1	ZINC000013833285	563000343	/nfs/dbraw/zinc/00/03/43/563000343.db2.gz	UROGFAVRJMAJCU-ISKFKSNPSA-N	0	0	469.549	2.450	1	30		JEEFRN
N#Cc1ncc2nc1OCCCCCOc1cc(OC[C@H](O)CO)c(Cl)cc1NC(=O)N2	ZINC000014958188	563008060	/nfs/dbraw/zinc/00/80/60/563008060.db2.gz	ZHRYDDVDLCQYQA-GFCCVEGCSA-N	0	0	463.878	2.319	1	30		JEEFRN
COc1ccc(S(=O)(=O)N(C)[C@H](CCCNC(=O)N[C@H](C)c2ccccc2)C(=O)NO)cc1	ZINC000026176855	563023532	/nfs/dbraw/zinc/02/35/32/563023532.db2.gz	ADWMMWFNGXJINT-OXQOHEQNSA-N	0	0	478.571	2.030	1	30		JEEFRN
C[C@@H](NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccccc1Cl)C(=O)NO)c1ccccc1	ZINC000026176563	563023576	/nfs/dbraw/zinc/02/35/76/563023576.db2.gz	BISYHYKQVCANKX-RHSMWYFYSA-N	0	0	468.963	2.333	1	30		JEEFRN
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H](NCc1ccccc1)C(=O)NO	ZINC000026500168	563029075	/nfs/dbraw/zinc/02/90/75/563029075.db2.gz	WQRBQJFIYOYEEB-DUXKGJEZSA-N	0	0	456.543	2.108	1	30		JEEFRN
CN(C)c1ccc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)cc1	ZINC000026816971	563035480	/nfs/dbraw/zinc/03/54/80/563035480.db2.gz	FWMVZXKHDIAVLA-FQEVSTJZSA-N	0	0	458.584	2.186	1	30		JEEFRN
COc1ccc(S(=O)(=O)N2CC(C)(C)[C@H]([C@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1	ZINC000026831744	563036295	/nfs/dbraw/zinc/03/62/95/563036295.db2.gz	ZPNXAVJYHSAOKF-VAMGGRTRSA-N	0	0	480.608	2.369	1	30		JEEFRN
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)CCC(=O)c3ccccc3)S(=O)(=O)[C@@H]12	ZINC000027319523	563042832	/nfs/dbraw/zinc/04/28/32/563042832.db2.gz	WIJOZSVZDDLRFQ-NYVOZVTQSA-N	0	0	477.535	2.020	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](OC(C)=O)[C@]12C	ZINC000027437676	563044282	/nfs/dbraw/zinc/04/42/82/563044282.db2.gz	ZUXOINQQYLZFME-YUMMKZRDSA-N	0	0	480.554	2.271	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(=O)N(CC)CC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027517243	563044483	/nfs/dbraw/zinc/04/44/83/563044483.db2.gz	GGABVUCSDAMSDO-FLKUWZBNSA-N	0	0	453.576	2.045	1	30		JEEFRN
O=C(Nc1cccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NO)c1)c1ccccc1O	ZINC000027517754	563044546	/nfs/dbraw/zinc/04/45/46/563044546.db2.gz	JROHDXNIWULULC-FQEVSTJZSA-N	0	0	467.503	2.266	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc4ccncc43)cc2)[C@H]1C(=O)NO	ZINC000028387816	563063425	/nfs/dbraw/zinc/06/34/25/563063425.db2.gz	GQVOKPKZCNLEIK-JTHBVZDNSA-N	0	0	471.535	2.223	1	30		JEEFRN
CC(C)(C)c1nc(N2CC[NH+](CCCCn3cc(C#N)c(=O)[n-]c3=O)CC2)cc(C(F)(F)F)n1	ZINC000028567693	563069844	/nfs/dbraw/zinc/06/98/44/563069844.db2.gz	UHBDOJLDXNFRPT-UHFFFAOYSA-N	0	0	479.507	2.117	1	30		JEEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)c(F)c2)C(=O)O1	ZINC000028571098	563070961	/nfs/dbraw/zinc/07/09/61/563070961.db2.gz	PTZHYXGABXCUDQ-GLCJEOIMSA-N	0	0	494.523	2.375	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000028861970	563083203	/nfs/dbraw/zinc/08/32/03/563083203.db2.gz	XOBSNYRLSVUYKY-UHFFFAOYSA-N	0	0	466.556	2.385	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)c3ccccc3)C2)cc1	ZINC000028951485	563087232	/nfs/dbraw/zinc/08/72/32/563087232.db2.gz	JQJWNYAMOJOHCE-XMMPIXPASA-N	0	0	470.547	2.290	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(Cl)cc2)cc1OC	ZINC000029126718	563095223	/nfs/dbraw/zinc/09/52/23/563095223.db2.gz	YUIBIBPQQZDRIJ-OAQYLSRUSA-N	0	0	479.986	2.157	1	30		JEEFRN
N#CNC1=N[C@H](N)C(c2nc3ccccc3[nH]2)=C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)N1	ZINC000031829881	563108527	/nfs/dbraw/zinc/10/85/27/563108527.db2.gz	LENAIKAXGUSZFD-FQEVSTJZSA-N	0	0	459.470	2.306	1	30		JEEFRN
Cc1ccc(Cc2n[nH]c(=O)n2N=CCCC=Nn2c(=O)[nH]nc2Cc2ccc(C)cc2)cc1	ZINC000031871106	563108740	/nfs/dbraw/zinc/10/87/40/563108740.db2.gz	BGKNUNBIVVPPQA-WFBNZKAHSA-N	0	0	458.526	2.403	1	30		JEEFRN
C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000034470899	563113635	/nfs/dbraw/zinc/11/36/35/563113635.db2.gz	MQKDBWQFOOQINN-VXKWHMMOSA-O	0	0	487.598	2.321	1	30		JEEFRN
O=C[C@H](Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(Br)cc1	ZINC000036287352	563125465	/nfs/dbraw/zinc/12/54/65/563125465.db2.gz	QWXNVTYKHDCWQM-FUHWJXTLSA-N	0	0	483.409	2.439	1	30		JEEFRN
CC[C@@H](C)[C@@H](CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])[NH2+]C[C@@H](N)CS	ZINC000036330327	563125885	/nfs/dbraw/zinc/12/58/85/563125885.db2.gz	XCASJHOUQCCHSR-VOFPXKNKSA-N	0	0	498.759	2.113	1	30		JEEFRN
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1=S)CCCC2	ZINC000038941840	563135805	/nfs/dbraw/zinc/13/58/05/563135805.db2.gz	CDGNAJQMMNFZRS-OBJCFNGXSA-N	0	0	462.955	2.261	1	30		JEEFRN
Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCN(CCO)CC1	ZINC000040379779	563137404	/nfs/dbraw/zinc/13/74/04/563137404.db2.gz	QHAHIGAQWUSAND-FJEPWZHXSA-N	0	0	489.559	2.283	1	30		JEEFRN
CCCCCC[C@@H]1C(=O)O[C@H]1C[C@@H](COS(=O)(=O)c1ccc(C)cc1)OC(=O)CNC=O	ZINC000040431065	563143735	/nfs/dbraw/zinc/14/37/35/563143735.db2.gz	VBZLLOFDNRFOFG-IHPCNDPISA-N	0	0	469.556	2.260	1	30		JEEFRN
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN(CCO)CCO	ZINC000040430827	563143738	/nfs/dbraw/zinc/14/37/38/563143738.db2.gz	CYHDOETYGLKIAA-OQBIKMBDSA-N	0	0	487.354	2.245	1	30		JEEFRN
CC(=O)O[C@H]1C[C@H]([C@]2(C)CO2)[C@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]13O[C@H]23	ZINC000043799803	563171098	/nfs/dbraw/zinc/17/10/98/563171098.db2.gz	FXDXTJXKPXLNSW-UIDCQFFXSA-N	0	0	476.478	2.216	1	30		JEEFRN
C[C@@H](OC(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])CNc1ccccc1)OC(=O)C(C)(C)C	ZINC000045374970	563194199	/nfs/dbraw/zinc/19/41/99/563194199.db2.gz	OWQAASGJPKJDCM-ZBFHGGJFSA-N	0	0	452.512	2.005	1	30		JEEFRN
NC1=CC(=O)c2ccc(-c3nc(C(=O)N4CCOCC4)cc4c5ccccc5[nH]c43)nc2C1=O	ZINC000045384833	563194296	/nfs/dbraw/zinc/19/42/96/563194296.db2.gz	APDXBRGELYYBJS-UHFFFAOYSA-N	0	0	453.458	2.472	1	30		JEEFRN
O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)CCOCC1	ZINC000049035031	563198686	/nfs/dbraw/zinc/19/86/86/563198686.db2.gz	VCKIKUWRRCAZBI-UHFFFAOYSA-N	0	0	479.986	2.495	1	30		JEEFRN
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@H]2C[C@@H](O)[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	ZINC000118936934	571845955	/nfs/dbraw/zinc/84/59/55/571845955.db2.gz	TUSMTCBTWSKFRH-SFYIQPSMSA-N	0	0	486.605	2.466	1	30	endogenous,in-man	JEEFRN
C[C@H]1C(=O)OC[C@@H]1C[C@@H](O)[C@@](C)(O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118937408	571849298	/nfs/dbraw/zinc/84/92/98/571849298.db2.gz	GRNQXNIWEPWACV-OSTAAMESSA-N	0	0	488.621	2.451	1	30	endogenous,in-man	JEEFRN
C[C@H]1C(=O)OC[C@H]1C[C@@H](O)[C@@](C)(O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118937410	571849356	/nfs/dbraw/zinc/84/93/56/571849356.db2.gz	GRNQXNIWEPWACV-DJAMZGCSSA-N	0	0	488.621	2.451	1	30	endogenous,in-man	JEEFRN
COCCOc1cc2ncnc(NC3=CC(=O)C(N4C[C@@H](C)OC4=O)=CC3=O)c2cc1OC	ZINC000101034538	581096608	/nfs/dbraw/zinc/09/66/08/581096608.db2.gz	CHUZZYOYVDITEA-GANLHOHISA-N	0	0	454.439	2.485	1	30		JEEFRN
CC(C)[N+]1([O-])C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12	ZINC000058603495	717130967	/nfs/dbraw/zinc/13/09/67/717130967.db2.gz	VGHMTVPITNSETO-LTMXNZEOSA-N	0	0	465.384	2.020	1	30		JEEFRN
C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1CC(=O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000095918636	291466571	/nfs/dbraw/zinc/46/65/71/291466571.db2.gz	CLTNHNQQGYEAAN-IXSCFCPWSA-N	0	0	490.549	2.088	1	30	biogenic,in-vitro	JEEFRN
CCC(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(=O)CC(C)C)C[C@@]3(COC(C)=O)[C@@]1(C)[C@@]21CO1	ZINC000100257397	291469457	/nfs/dbraw/zinc/46/94/57/291469457.db2.gz	HHSVPRXLNYVHLR-LNNHPHJUSA-N	0	0	480.554	2.083	1	30	endogenous,in-man	JEEFRN
C[C@H]1C(=O)O[C@@H]([C@H]2O[C@]34C[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@]5(O)C[C@H](O3)[C@@H]([C@@H]54)[C@@]2(C)O)[C@@H]1C	ZINC000095099405	560062536	/nfs/dbraw/zinc/06/25/36/560062536.db2.gz	YIHXRNSBYZFMDW-RIZSMICKSA-N	0	0	470.562	2.298	1	30	biogenic,in-vitro	JEEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(C(=O)[C@H]5COC(=O)C5)C[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833026	560087988	/nfs/dbraw/zinc/08/79/88/560087988.db2.gz	BIJFTRIMTHYJOV-QIUBLWIJSA-N	0	0	474.550	2.219	1	30	biogenic,in-vitro	JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](OC(C)=O)[C@@]12C	ZINC000006003478	562936153	/nfs/dbraw/zinc/93/61/53/562936153.db2.gz	YUEPOKPCXPPNOO-AQLRWBRBSA-N	0	0	452.544	2.091	1	30		JEEFRN
O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2cccc3ccccc32)cc1	ZINC000013441652	562963398	/nfs/dbraw/zinc/96/33/98/562963398.db2.gz	FYZJGFHMVNBOIV-XMSQKQJNSA-N	0	0	456.520	2.438	1	30		JEEFRN
C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1	ZINC000013478601	562967341	/nfs/dbraw/zinc/96/73/41/562967341.db2.gz	UCJSFGSXJHAGIJ-SQJMNOBHSA-N	0	0	462.506	2.473	3	30		JEEFRN
C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1	ZINC000013644624	562980623	/nfs/dbraw/zinc/98/06/23/562980623.db2.gz	JNJBXYHGNTUTTK-FQEVSTJZSA-N	0	0	465.583	2.224	1	30		JEEFRN
CN(c1nc(-c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)cs1)N1CCN(C)CC1	ZINC000013676387	562983436	/nfs/dbraw/zinc/98/34/36/562983436.db2.gz	MMUIAKYOGHHOQR-UHFFFAOYSA-N	0	0	495.653	2.481	1	30		JEEFRN
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2C[C@@H](OC(C)=O)C(=O)[C@@]2(C)C[C@H]1OC(C)=O	ZINC000013746966	562988297	/nfs/dbraw/zinc/98/82/97/562988297.db2.gz	DDZKRZXIFQCVTE-RWMAXVJKSA-N	0	0	486.473	2.078	1	30		JEEFRN
C[C@H]1O[C@@H](n2cc(I)c3c2ncnc3Nc2ccc(C#N)cc2)[C@H](O)[C@@H]1O	ZINC000013809490	562995753	/nfs/dbraw/zinc/99/57/53/562995753.db2.gz	RBIFBTIDJIGIJH-POFSUORWSA-N	0	0	477.262	2.290	1	30		JEEFRN
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Br)cc1	ZINC000013863156	563003254	/nfs/dbraw/zinc/00/32/54/563003254.db2.gz	PLGMXUTUUPGPHY-NSHDSACASA-N	0	0	458.290	2.442	1	30		JEEFRN
COc1ccc(S(=O)(=O)N2CC(C)(C)[C@@H]([C@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1	ZINC000013864012	563003689	/nfs/dbraw/zinc/00/36/89/563003689.db2.gz	ZPNXAVJYHSAOKF-HSALFYBXSA-N	0	0	480.608	2.369	1	30		JEEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	ZINC000014949334	563006961	/nfs/dbraw/zinc/00/69/61/563006961.db2.gz	BLQSJTWUUQHVBT-GOTSBHOMSA-N	0	0	481.547	2.430	1	30		JEEFRN
COc1ccc(S(=O)(=O)N(C)[C@H](CCCNC(=O)N[C@@H](C)c2ccccc2)C(=O)NO)cc1	ZINC000026176849	563023571	/nfs/dbraw/zinc/02/35/71/563023571.db2.gz	ADWMMWFNGXJINT-OXJNMPFZSA-N	0	0	478.571	2.030	1	30		JEEFRN
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1	ZINC000026379195	563026481	/nfs/dbraw/zinc/02/64/81/563026481.db2.gz	MIAKGRHWWFOBOU-SNVBAGLBSA-N	0	0	458.836	2.241	1	30		JEEFRN
COc1ccccc1OC1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2C(=O)NO)CC1	ZINC000026499161	563028987	/nfs/dbraw/zinc/02/89/87/563028987.db2.gz	AYFOFUUKQJIUFR-UHFFFAOYSA-N	0	0	466.512	2.064	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CC)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027550992	563045935	/nfs/dbraw/zinc/04/59/35/563045935.db2.gz	ZMTSUUYUZMANHN-QCEGVPFWSA-N	0	0	466.571	2.481	1	30		JEEFRN
CO[C@]1(C(=O)NO)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccccc2Cl)cc1	ZINC000028382893	563063006	/nfs/dbraw/zinc/06/30/06/563063006.db2.gz	UWLVDBFIOGAENY-UYAOXDASSA-N	0	0	455.916	2.372	1	30		JEEFRN
CNC(=NS(=O)(=O)N1CCOCC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1	ZINC000028526476	563068022	/nfs/dbraw/zinc/06/80/22/563068022.db2.gz	RMXLQPIAIKDVTP-LJQANCHMSA-N	0	0	461.975	2.296	1	30	in-vivo	JEEFRN
Cc1ccc(NC(=S)N/N=C2/c3cc([N+](=O)[O-])ccc3N(CN3CCOCC3)C2=O)cc1	ZINC000028651561	563073974	/nfs/dbraw/zinc/07/39/74/563073974.db2.gz	IYVOESPRINNMDX-NMWGTECJSA-N	0	0	454.512	2.230	1	30		JEEFRN
N#Cc1ncc2nc1OC/C=C\COc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2	ZINC000028826297	563082421	/nfs/dbraw/zinc/08/24/21/563082421.db2.gz	FTBHEKWEEVJBJJ-UPHRSURJSA-N	0	0	466.498	2.421	1	30		JEEFRN
CC1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C1=O	ZINC000028882542	563084865	/nfs/dbraw/zinc/08/48/65/563084865.db2.gz	RIALLHAYIICXIC-UHFFFAOYSA-N	0	0	461.521	2.400	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)OC(C)(C)C)C2)cc1	ZINC000028951474	563087199	/nfs/dbraw/zinc/08/71/99/563087199.db2.gz	NYRVSWKULSLJMD-QFIPXVFZSA-N	0	0	466.556	2.385	1	30		JEEFRN
O=C(/C=C/c1cnc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)s1)NO	ZINC000028963617	563089212	/nfs/dbraw/zinc/08/92/12/563089212.db2.gz	FCFQGMZCWZKVRG-ZZXKWVIFSA-N	0	0	462.475	2.191	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)[C@H]1C(=O)NO	ZINC000028973821	563089949	/nfs/dbraw/zinc/08/99/49/563089949.db2.gz	VXAWAFRITDQICI-JTHBVZDNSA-N	0	0	471.535	2.223	1	30		JEEFRN
C#CCN1C[C@@H](NC(=O)c2ccc(Cn3c4ccccc4nc3C(C)C)cc2)[C@@H](C(=O)NO)C1	ZINC000029038042	563090654	/nfs/dbraw/zinc/09/06/54/563090654.db2.gz	BYIUYAJXVDVGFA-RBBKRZOGSA-N	0	0	459.550	2.377	1	30		JEEFRN
N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCON=C(N)N	ZINC000029043616	563091991	/nfs/dbraw/zinc/09/19/91/563091991.db2.gz	BDEWRWPGOLOTND-UHFFFAOYSA-N	0	0	452.412	2.114	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(SC)cc2)cc1OC	ZINC000029126246	563095098	/nfs/dbraw/zinc/09/50/98/563095098.db2.gz	DYLMXPYMDVXDJZ-QFIPXVFZSA-N	0	0	491.635	2.225	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(F)c(Cl)c2)cc1OC	ZINC000029126120	563095120	/nfs/dbraw/zinc/09/51/20/563095120.db2.gz	UWFVGMBEXWCRRX-NRFANRHFSA-N	0	0	497.976	2.296	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(CC)cc2)cc1OC	ZINC000029126526	563095276	/nfs/dbraw/zinc/09/52/76/563095276.db2.gz	QZROGYJHQZIJMJ-QHCPKHFHSA-N	0	0	473.595	2.066	1	30		JEEFRN
O=C(NO)[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(C(=O)c2cc[n+]([O-])cc2)cc1	ZINC000029247543	563099531	/nfs/dbraw/zinc/09/95/31/563099531.db2.gz	SMWGTYPHHCYQHB-NRFANRHFSA-N	0	0	468.531	2.469	1	30		JEEFRN
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O	ZINC000033132902	563110433	/nfs/dbraw/zinc/11/04/33/563110433.db2.gz	VEDPEVJAYWVUSJ-BNVDZZMOSA-N	0	0	496.680	2.344	1	30		JEEFRN
CCCCCCC[C@@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	ZINC000034801701	563115617	/nfs/dbraw/zinc/11/56/17/563115617.db2.gz	PNVAEBBFARFVNB-PMACEKPBSA-N	0	0	457.681	2.441	1	30		JEEFRN
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=S)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	ZINC000039014050	563136002	/nfs/dbraw/zinc/13/60/02/563136002.db2.gz	YYPNGFTVCGQJQI-CDJZJNNCSA-N	0	0	454.504	2.297	1	30		JEEFRN
C=CC(C)(C)[C@@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@]1(O)C(=O)N3CCC[C@H]3C(=O)N12	ZINC000040393229	563138326	/nfs/dbraw/zinc/13/83/26/563138326.db2.gz	YDQXTEHATGRQDU-RRGUOAIQSA-N	0	0	465.550	2.318	1	30		JEEFRN
COc1ccc(S(=O)(=O)N[C@@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)c(OC)c1	ZINC000040410550	563140608	/nfs/dbraw/zinc/14/06/08/563140608.db2.gz	DNYUENVYYHCFTP-OAQYLSRUSA-N	0	0	461.492	2.424	1	30		JEEFRN
COc1ccc(S(=O)(=O)N=C2NCCN2C(=S)SN2CCn3c(=S)snc32)cc1	ZINC000040565604	563145546	/nfs/dbraw/zinc/14/55/46/563145546.db2.gz	WAGGPKJMAYNWJX-UHFFFAOYSA-N	0	0	488.667	2.086	1	30		JEEFRN
C[C@@]12C[C@@H](OC(=O)[C@]1(C)O)[C@@H]([C@@]1(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]31C)C2	ZINC000044070108	563171633	/nfs/dbraw/zinc/17/16/33/563171633.db2.gz	FKQUQCYOBZEPTK-DEXXEYBGSA-N	0	0	486.605	2.300	1	30		JEEFRN
Cc1cc2cc(NC(=N[N+](=O)[O-])N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1	ZINC000045316209	563187417	/nfs/dbraw/zinc/18/74/17/563187417.db2.gz	NEQYJEALGOSBJO-SFHVURJKSA-N	0	0	456.503	2.294	1	30		JEEFRN
C#CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000049802740	563204082	/nfs/dbraw/zinc/20/40/82/563204082.db2.gz	DJEZCKUBDXBQFT-RXFVIIJJSA-N	0	0	460.954	2.158	1	30		JEEFRN
CCOC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccc(C)cc1	ZINC000058563972	563207411	/nfs/dbraw/zinc/20/74/11/563207411.db2.gz	UFSFEWQSBSHPQQ-PPCICITCSA-N	0	0	460.420	2.065	1	30		JEEFRN
CC(=O)OCC1=CO[C@H](OC(=O)[C@H](OC(C)=O)C(C)C)[C@@H]2C1=C[C@@H](OC(=O)CC(C)C)[C@@]21CO1	ZINC000230076840	571852681	/nfs/dbraw/zinc/85/26/81/571852681.db2.gz	VSUJAXGURPSNJL-BCJVLEBGSA-N	0	0	480.510	2.204	1	30	endogenous,in-man	JEEFRN
C=C1[C@H]2[C@H](O)[C@H]3C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](CC(C)=O)C[C@@H]1O)C3(C)C	ZINC000085541170	291466563	/nfs/dbraw/zinc/46/65/63/291466563.db2.gz	MMANBQDRSFEOMM-PJQZQWSWSA-N	0	0	492.609	2.486	1	30	biogenic,in-vitro	JEEFRN
C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3CC(OC(C)=O)=C(C)[C@@H]([C@@H](OC(C)=O)[C@H](O)[C@]2(C)[C@@H](O)C[C@@H]1O)C3(C)C	ZINC000085540157	291466565	/nfs/dbraw/zinc/46/65/65/291466565.db2.gz	MSEICSRVICXFDS-ICAYJGFKSA-N	0	0	494.581	2.028	1	30	biogenic,in-vitro	JEEFRN
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C(\CO)[C@@H](O)CC=C(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	ZINC000095919084	560054764	/nfs/dbraw/zinc/05/47/64/560054764.db2.gz	LCNWHWQWDCQBSE-QJHWJYAYSA-N	0	0	492.565	2.343	1	30	biogenic,in-vitro	JEEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@]1(O)O[C@@H](C[C@@H]1C)C[C@@](C)(O)[C@H]2OC(=O)CC(C)C	ZINC000095911292	560058286	/nfs/dbraw/zinc/05/82/86/560058286.db2.gz	KVGBHCCJIVKGGD-TXULIZLISA-N	0	0	480.554	2.188	1	30	biogenic,in-vitro	JEEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@@H]4[C@@]3(C)[C@H]([C@H](OC(C)=O)[C@@H](OC)[C@@]4(C)O)[C@@]2(C)C1=O	ZINC000033833021	560088020	/nfs/dbraw/zinc/08/80/20/560088020.db2.gz	ISYHXQAQWVPQKA-IRLFKYFUSA-N	0	0	450.528	2.027	1	30	biogenic,in-vitro	JEEFRN
Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#CCO)cc1	ZINC000003817591	562929076	/nfs/dbraw/zinc/92/90/76/562929076.db2.gz	ZEZNNQDUSMNIDE-UHFFFAOYSA-N	0	0	483.340	2.076	1	30		JEEFRN
N#Cc1cccnc1N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1	ZINC000012479860	562960210	/nfs/dbraw/zinc/96/02/10/562960210.db2.gz	YYYIOPJBBCSZNH-UHFFFAOYSA-N	0	0	458.499	2.293	3	30		JEEFRN
COC(=O)COc1cc2c(cc1OC)ncnc2N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	ZINC000013528710	562971919	/nfs/dbraw/zinc/97/19/19/562971919.db2.gz	MZGIKVPAESQUKW-UHFFFAOYSA-N	0	0	476.493	2.416	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OC)cc3)CC2)cc1	ZINC000013586047	562976458	/nfs/dbraw/zinc/97/64/58/562976458.db2.gz	QFAMXNMLWJDJPV-UHFFFAOYSA-N	0	0	472.563	2.411	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NCCC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000013756821	562988732	/nfs/dbraw/zinc/98/87/32/562988732.db2.gz	VTPXFLGJFIPVMM-PNUNPAGSSA-N	0	0	453.576	2.093	1	30		JEEFRN
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccn2)c1	ZINC000014952257	563007235	/nfs/dbraw/zinc/00/72/35/563007235.db2.gz	MRIVPRZNMCCALI-UHFFFAOYSA-N	0	0	490.593	2.318	1	30		JEEFRN
Cc1ccc(S(=O)(=O)OCCn2cnc3nc(NC(=O)c4ccccc4)[nH]c(=O)c32)cc1	ZINC000017198076	563013711	/nfs/dbraw/zinc/01/37/11/563013711.db2.gz	LKMUJBRHMQSHIL-UHFFFAOYSA-N	0	0	453.480	2.498	1	30		JEEFRN
COC(=O)C1=C[C@@H](C(=O)OC)[C@@H]2C3=C(C(=O)C2(C)C)[C@H](c2ccccc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]2[C@@H]3C1	ZINC000017654761	563014332	/nfs/dbraw/zinc/01/43/32/563014332.db2.gz	XNAPXLYWLFOKEX-IWCITJEESA-N	0	0	491.540	2.445	3	30		JEEFRN
C[C@@H](NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(Cl)s1)C(=O)NO)c1ccccc1	ZINC000026185428	563024046	/nfs/dbraw/zinc/02/40/46/563024046.db2.gz	NJYAOCXRRHNHBL-TZMCWYRMSA-N	0	0	474.992	2.394	1	30		JEEFRN
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OC(C)(C)CO)c1C3	ZINC000026985281	563038711	/nfs/dbraw/zinc/03/87/11/563038711.db2.gz	NAUPANDBWBSUIC-NNGVJWLTSA-N	0	0	463.490	2.201	1	30		JEEFRN
CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCc1ccc(O)cc1	ZINC000027092474	563039610	/nfs/dbraw/zinc/03/96/10/563039610.db2.gz	JUFXBRBJBRYADB-VXKWHMMOSA-N	0	0	455.555	2.336	1	30		JEEFRN
Cn1cnc(C(=O)N(CC(=O)OC(C)(C)C)[C@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1	ZINC000028815934	563079493	/nfs/dbraw/zinc/07/94/93/563079493.db2.gz	AMJSRHMOGWRDHI-FQEVSTJZSA-N	0	0	489.580	2.441	1	30		JEEFRN
C=C1[C@H]2O[C@H]2[C@@H](OC(=O)/C(C)=C/C)[C@@]2(C)CC[C@@H]3[C@@H](OC(=O)[C@@]3(O)COC(=O)/C(C)=C\C)[C@H]12	ZINC000028972280	563089766	/nfs/dbraw/zinc/08/97/66/563089766.db2.gz	KUJBZYFVSIIWFZ-ORAOACIHSA-N	0	0	460.523	2.400	1	30		JEEFRN
C=C1C[C@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C	ZINC000031156500	563107890	/nfs/dbraw/zinc/10/78/90/563107890.db2.gz	CYHGEJACRPDZDP-IKNWHQMFSA-N	0	0	488.533	2.154	3	30		JEEFRN
CCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](O)CS	ZINC000034801641	563115546	/nfs/dbraw/zinc/11/55/46/563115546.db2.gz	UXIXVZBLORSHJF-QHAWAJNXSA-N	0	0	459.697	2.233	1	30		JEEFRN
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccncc2)c1	ZINC000035049853	563118497	/nfs/dbraw/zinc/11/84/97/563118497.db2.gz	ZIVKXFKRGMYNGB-UHFFFAOYSA-N	0	0	490.593	2.318	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](OC(C)=O)[C@@]12C	ZINC000040496432	563144646	/nfs/dbraw/zinc/14/46/46/563144646.db2.gz	ZUXOINQQYLZFME-MDSAMHQSSA-N	0	0	480.554	2.271	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1	ZINC000040976250	563162115	/nfs/dbraw/zinc/16/21/15/563162115.db2.gz	WUOWVIUWLFFAMY-UHFFFAOYSA-N	0	0	456.520	2.043	1	30		JEEFRN
C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C[C@@H]1C	ZINC000044351633	563172179	/nfs/dbraw/zinc/17/21/79/563172179.db2.gz	CZKZWDJWVZTWCF-KUQCCCELSA-N	0	0	488.621	2.402	1	30	biogenic,in-vitro	JEEFRN
CCCCCCCCNC(=O)CS[C@@H]1OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000049867762	563204429	/nfs/dbraw/zinc/20/44/29/563204429.db2.gz	FMZOYUPSRCEMMQ-PBASOCQRSA-N	0	0	461.577	2.348	1	30		JEEFRN
CO[C@H]1O[C@@H]2C[C@@H]3[C@@](C)(CC[C@H]4CCOC4=O)[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]31[C@@]1(CO1)C2	ZINC000049878617	563204542	/nfs/dbraw/zinc/20/45/42/563204542.db2.gz	HNCNICVYVSEJTQ-KHTRHEAESA-N	0	0	480.554	2.386	1	30		JEEFRN
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@H]2C[C@H](O)[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	ZINC000118936936	571845867	/nfs/dbraw/zinc/84/58/67/571845867.db2.gz	TUSMTCBTWSKFRH-IIGKXPDHSA-N	0	0	486.605	2.466	1	30	endogenous,in-man	JEEFRN
C/C=C(\C)C(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1OC(C)=O)C2(C)C	ZINC000070455083	560047552	/nfs/dbraw/zinc/04/75/52/560047552.db2.gz	XKHUBMMYSWHMHN-HQIDYIDWSA-N	0	0	488.577	2.018	1	30	biogenic,in-vitro	JEEFRN
C[C@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@H](n2cc(F)c(=O)n(C(=O)c3ccccc3)c2=O)O1	ZINC000001623728	562921681	/nfs/dbraw/zinc/92/16/81/562921681.db2.gz	RMKMIRNINFNRJX-RCDICMHDSA-N	0	0	464.405	2.065	1	30		JEEFRN
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccc(C=Nn2c(=O)[nH]nc2Cc2ccccc2)cc1	ZINC000001656663	562922777	/nfs/dbraw/zinc/92/27/77/562922777.db2.gz	AXUDKKLNECQURP-XUIWWLCJSA-N	0	0	478.516	2.402	1	30		JEEFRN
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO	ZINC000003813615	562928815	/nfs/dbraw/zinc/92/88/15/562928815.db2.gz	IYJLBIPCLHKYKU-YADHBBJMSA-N	0	0	455.555	2.359	1	30		JEEFRN
O=C(NO)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(OCCCc2ccccc2)cc1	ZINC000013472410	562965911	/nfs/dbraw/zinc/96/59/11/562965911.db2.gz	GHILZJCYVOTHCU-JOCHJYFZSA-N	0	0	468.535	2.109	1	30		JEEFRN
COc1cc2ncnc(N3CCN(C(=NCc4ccc5c(c4)OCO5)NC#N)CC3)c2cc1OC	ZINC000013491545	562969556	/nfs/dbraw/zinc/96/95/56/562969556.db2.gz	PDFHYLAPXSCFMT-UHFFFAOYSA-N	0	0	475.509	2.125	1	30		JEEFRN
CC(C)C[C@@H](C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1	ZINC000013556886	562973817	/nfs/dbraw/zinc/97/38/17/562973817.db2.gz	FXAWYNXKIRKVPJ-BZSNNMDCSA-N	0	0	464.588	2.092	1	30		JEEFRN
Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1	ZINC000013561011	562975513	/nfs/dbraw/zinc/97/55/13/562975513.db2.gz	ZHCXOELPVFPGHI-PZJWPPBQSA-N	0	0	452.504	2.123	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)NO)C2CCN(C(=O)c3ccccc3)CC2)cc1	ZINC000013586033	562976488	/nfs/dbraw/zinc/97/64/88/562976488.db2.gz	CWGOBWMKFRWKPM-JOCHJYFZSA-N	0	0	470.547	2.289	1	30		JEEFRN
C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1	ZINC000013644627	562980571	/nfs/dbraw/zinc/98/05/71/562980571.db2.gz	JNJBXYHGNTUTTK-HXUWFJFHSA-N	0	0	465.583	2.224	1	30		JEEFRN
C=CC[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	ZINC000013742370	562987461	/nfs/dbraw/zinc/98/74/61/562987461.db2.gz	XHZLZRYOOJJBJX-NURQPWONSA-N	0	0	480.646	2.470	1	30		JEEFRN
C#CCN(C)C(=O)C[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746925	562988301	/nfs/dbraw/zinc/98/83/01/562988301.db2.gz	ZPBITCFLRZHADZ-WDJPJFJCSA-N	0	0	450.491	2.357	1	30		JEEFRN
CCOC(=O)C1=NO[C@]2(C(=O)COC(C)=O)[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	ZINC000026000262	563021344	/nfs/dbraw/zinc/02/13/44/563021344.db2.gz	ZZPCDZSJWLHGLH-DQKBZZEMSA-N	0	0	499.560	2.312	1	30		JEEFRN
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO	ZINC000026579317	563031191	/nfs/dbraw/zinc/03/11/91/563031191.db2.gz	IRWVNSOBGYUYHQ-HBMCJLEFSA-N	0	0	490.601	2.262	1	30		JEEFRN
CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccncc2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO	ZINC000026640852	563031596	/nfs/dbraw/zinc/03/15/96/563031596.db2.gz	GIAZVRZDQRZKPP-ZCNNSNEGSA-N	0	0	491.589	2.321	1	30		JEEFRN
O=C(CCCSC[C@H](NC(=O)c1ccccc1[N+](=O)[O-])C(=O)NCc1ccccc1)NO	ZINC000026817895	563035555	/nfs/dbraw/zinc/03/55/55/563035555.db2.gz	ZRHGHVHLMRVQNC-KRWDZBQOSA-N	0	0	460.512	2.028	1	30		JEEFRN
C(=Cc1ccc(C=NNC2=NCCCN2)cc1)c1cn2cc(C=NNC3=NCCCN3)ccc2n1	ZINC000027431234	563044158	/nfs/dbraw/zinc/04/41/58/563044158.db2.gz	RJEAJUMXGUCUQP-YXKXAEQCSA-N	0	0	468.569	2.050	1	30		JEEFRN
O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1	ZINC000027519673	563044801	/nfs/dbraw/zinc/04/48/01/563044801.db2.gz	BAAHKTZFKMCWLC-SFHVURJKSA-N	0	0	478.573	2.202	1	30		JEEFRN
C/C(=C\c1ncc(N2CCCCC2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	ZINC000027521220	563044959	/nfs/dbraw/zinc/04/49/59/563044959.db2.gz	RKBPNYCJDLMPMT-WLQNADHVSA-N	0	0	450.576	2.370	1	30		JEEFRN
c1ccc2cc3c(cc2c1)[C@H](CN=NC1=NCCN1)c1ccccc1[C@H]3CN=NC1=NCCN1	ZINC000027561185	563046938	/nfs/dbraw/zinc/04/69/38/563046938.db2.gz	VGBDOGCCIBLXKL-OZXDELKGSA-N	0	0	450.550	2.486	1	30		JEEFRN
O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cc(Cl)ccc2Cl)cc1	ZINC000028356795	563061393	/nfs/dbraw/zinc/06/13/93/563061393.db2.gz	LPGGJWIOKRQQAT-IEBWSBKVSA-N	0	0	476.334	2.372	1	30		JEEFRN
Cc1ccc2occ(/C=N/c3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(N)(=O)=O)c(=O)c2c1	ZINC000028524779	563067324	/nfs/dbraw/zinc/06/73/24/563067324.db2.gz	MVPBHYZRCUSRBW-HCBMXOAHSA-N	0	0	489.453	2.166	1	30		JEEFRN
CC#CCN(C)c1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000028861974	563083153	/nfs/dbraw/zinc/08/31/53/563083153.db2.gz	VYJYRILYFYRPCK-UHFFFAOYSA-N	0	0	479.599	2.443	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)OC(C)(C)C)C2)cc1	ZINC000028951472	563087152	/nfs/dbraw/zinc/08/71/52/563087152.db2.gz	NYRVSWKULSLJMD-JOCHJYFZSA-N	0	0	466.556	2.385	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@@H]1C(=O)NO	ZINC000028973787	563089927	/nfs/dbraw/zinc/08/99/27/563089927.db2.gz	LTVIJEFEZVFIST-UYAOXDASSA-N	0	0	472.922	2.468	1	30		JEEFRN
[NH3+]CCc1c2ccccc2[nH]c1NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NC[P@@](=O)([O-])O	ZINC000029320693	563100125	/nfs/dbraw/zinc/10/01/25/563100125.db2.gz	GHDFGPQHLSHHMQ-FQEVSTJZSA-N	0	0	476.420	2.421	1	30		JEEFRN
COc1cc(C(=O)Oc2cccc3c2C(=O)C(N2CC2)=C(N2CC2)C3=O)cc(OC)c1OC	ZINC000029398453	563102341	/nfs/dbraw/zinc/10/23/41/563102341.db2.gz	LWPZEFZDJKOBNB-UHFFFAOYSA-N	0	0	450.447	2.153	1	30		JEEFRN
C=C([C@@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](O)[C@H]1OC(=O)/C(C)=C\C	ZINC000035985168	563121701	/nfs/dbraw/zinc/12/17/01/563121701.db2.gz	XBFROGMXPDZSOT-FLEZKLDCSA-N	0	0	466.571	2.359	1	30		JEEFRN
C#CCN1C(=O)CC[C@]23c4ccccc4N(CC=C(C)C)[C@H]2C(C(=O)OC)=C(C(=O)OC)N=C13	ZINC000036381570	563127786	/nfs/dbraw/zinc/12/77/86/563127786.db2.gz	DFLHRTWNVMDZOR-NVQXNPDNSA-N	0	0	461.518	2.347	1	30		JEEFRN
CC[C@@H](c1ccccc1)n1c(=O)n2n(c1=O)[C@H]1[C@H](O)[C@@H]3O[C@@H]3/C(=N\OCc3ccccc3)[C@H]1CC2	ZINC000038149219	563132034	/nfs/dbraw/zinc/13/20/34/563132034.db2.gz	WHWXHFWMHDHDLP-VIKWJKATSA-N	0	0	476.533	2.087	1	30		JEEFRN
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32CO)C1	ZINC000042834314	563162833	/nfs/dbraw/zinc/16/28/33/563162833.db2.gz	RWEADYYIUOTOIX-SCDNSAQNSA-N	0	0	486.605	2.468	1	30		JEEFRN
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1	ZINC000048998846	563196715	/nfs/dbraw/zinc/19/67/15/563196715.db2.gz	QYRJYUJVVWXZQA-UHFFFAOYSA-N	0	0	476.562	2.371	1	30		JEEFRN
C[C@]12O[C@](C)(C(=O)N(CC3CC3)C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12	ZINC000058599325	563208348	/nfs/dbraw/zinc/20/83/48/563208348.db2.gz	FRGRAFLZYZQITN-ZFJWPNLUSA-N	0	0	461.396	2.009	1	30		JEEFRN
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC#CC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059051558	563208775	/nfs/dbraw/zinc/20/87/75/563208775.db2.gz	ZBTRKQLHARGRNC-RXFVIIJJSA-N	0	0	458.938	2.238	1	30		JEEFRN
C[C@@H]1C(=O)OC[C@H]1C[C@@H](O)[C@@](C)(O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118937411	571849250	/nfs/dbraw/zinc/84/92/50/571849250.db2.gz	GRNQXNIWEPWACV-ZAXNGPQKSA-N	0	0	488.621	2.451	1	30	endogenous,in-man	JEEFRN
CC1(C)O[C@@H]2CCC(=O)O[C@]23[C@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	ZINC000070451078	291468843	/nfs/dbraw/zinc/46/88/43/291468843.db2.gz	UFDWCAVUZAGQJE-OACIFTKYSA-N	0	0	486.517	2.251	1	30	biogenic,in-vitro	JEEFRN
CCC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(=O)CC(C)C)C[C@@]3(COC(C)=O)[C@@]1(C)[C@@]21CO1	ZINC000100257402	291469447	/nfs/dbraw/zinc/46/94/47/291469447.db2.gz	HHSVPRXLNYVHLR-BFXOSHEWSA-N	0	0	480.554	2.083	1	30	endogenous,in-man	JEEFRN
CCOC(=O)/C=c1/s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)Nc1cccc(C)c1C	ZINC000033530646	520402742	/nfs/dbraw/zinc/40/27/42/520402742.db2.gz	DJTRBWDKNXWZJF-ABLMNQNHSA-N	0	0	461.543	2.209	1	30		JEEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@]1(O)O[C@@H](C[C@@H]1C)C[C@@](C)(O)[C@H]2OC(=O)[C@H](C)CC	ZINC000095911291	560058271	/nfs/dbraw/zinc/05/82/71/560058271.db2.gz	LYSXXZROYWKWEQ-ZQZQXELWSA-N	0	0	480.554	2.188	1	30	biogenic,in-vitro	JEEFRN
C[C@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@@H](n2cc(F)c(=O)n(C(=O)c3ccccc3)c2=O)O1	ZINC000001623726	562921669	/nfs/dbraw/zinc/92/16/69/562921669.db2.gz	RMKMIRNINFNRJX-FPTDNZKUSA-N	0	0	464.405	2.065	1	30		JEEFRN
Brc1cc2c(cc1CN=Nc1nc(N3CCCC3)nc(N3CCOCC3)n1)OCO2	ZINC000008403555	562939151	/nfs/dbraw/zinc/93/91/51/562939151.db2.gz	LIVMIBGSAFORMD-SRZZPIQSSA-N	0	0	476.335	2.246	3	30		JEEFRN
O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1	ZINC000013441640	562963387	/nfs/dbraw/zinc/96/33/87/562963387.db2.gz	HTWOMTYWAUKKSB-CRAIPNDOSA-N	0	0	474.457	2.304	1	30		JEEFRN
C#Cc1cccc(Nc2ncnc3c2/C(=C/c2[nH]c(C(=O)NCCN4CCOCC4)cc2C)C(=O)N3)c1	ZINC000013445463	562964101	/nfs/dbraw/zinc/96/41/01/562964101.db2.gz	ZJXFDKWJAGZFLT-HKWRFOASSA-N	0	0	497.559	2.393	1	30		JEEFRN
COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c3c(C)noc3ncc2C(=O)NO)cc1	ZINC000013489442	562968771	/nfs/dbraw/zinc/96/87/71/562968771.db2.gz	ZZVSRSRVYMQUCW-UHFFFAOYSA-N	0	0	469.479	2.449	1	30		JEEFRN
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C	ZINC000013553167	562973237	/nfs/dbraw/zinc/97/32/37/562973237.db2.gz	FPHXOEUJYCDFQF-LAUBAEHRSA-N	0	0	491.566	2.299	1	30		JEEFRN
CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1	ZINC000013556890	562973813	/nfs/dbraw/zinc/97/38/13/562973813.db2.gz	QJKJEQWYVVRJOC-ACRUOGEOSA-N	0	0	498.605	2.289	1	30		JEEFRN
COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)Nc1ccc(C#N)cc1	ZINC000013678808	562983909	/nfs/dbraw/zinc/98/39/09/562983909.db2.gz	CZSIWCHSTUKTMN-UHFFFAOYSA-N	0	0	459.462	2.130	1	30		JEEFRN
C=CC[C@H](NC(=O)[C@H]1C[C@@H]1C(=O)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	ZINC000013742369	562987371	/nfs/dbraw/zinc/98/73/71/562987371.db2.gz	XHZLZRYOOJJBJX-RCTKEMKKSA-N	0	0	480.646	2.470	1	30		JEEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccnc1	ZINC000013776902	562991068	/nfs/dbraw/zinc/99/10/68/562991068.db2.gz	BOHIPQBVCFMFFK-GCJKJVERSA-N	0	0	465.554	2.464	1	30		JEEFRN
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](c2ccccc2)N2CCCS2(=O)=O)CC1	ZINC000013833322	563000330	/nfs/dbraw/zinc/00/03/30/563000330.db2.gz	NRSIOWHLRMWLDB-PKTZIBPZSA-N	0	0	467.595	2.266	1	30		JEEFRN
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1	ZINC000013840085	563001702	/nfs/dbraw/zinc/00/17/02/563001702.db2.gz	CSBBYUZQQAEEFE-JTQLQIEISA-N	0	0	458.836	2.241	1	30		JEEFRN
CS(=O)(=O)CCCn1c(CN2C(=O)/C(=N/OCCF)c3cccnc32)nc2ccccc21	ZINC000013982576	563005295	/nfs/dbraw/zinc/00/52/95/563005295.db2.gz	MGHRPJLBNYETFM-NCELDCMTSA-N	0	0	459.503	2.103	1	30		JEEFRN
CCOC(=O)N1c2ccccc2[C@@H](O)[C@H](O)[C@@H]1C#C/C=C\C#CCS(=O)(=O)c1ccccc1	ZINC000026272827	563025148	/nfs/dbraw/zinc/02/51/48/563025148.db2.gz	QRHGQQDYTYFNDL-MHYFQITFSA-N	0	0	465.527	2.463	1	30		JEEFRN
CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)C(F)(F)F	ZINC000026732089	563034250	/nfs/dbraw/zinc/03/42/50/563034250.db2.gz	LRVIJTRFTUQDKW-CABCVRRESA-N	0	0	457.515	2.098	1	30		JEEFRN
COc1cc(OC)cc(C(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)c1	ZINC000026816660	563035415	/nfs/dbraw/zinc/03/54/15/563035415.db2.gz	XPJWQNMMYQJMNW-FQEVSTJZSA-N	0	0	475.567	2.137	1	30		JEEFRN
COc1ccc(CCC(=O)N[C@@H](CSCCCC(=O)NO)C(=O)NCc2ccccc2)cc1	ZINC000026817385	563035440	/nfs/dbraw/zinc/03/54/40/563035440.db2.gz	YUWLYPZCWRLCMM-NRFANRHFSA-N	0	0	473.595	2.448	1	30		JEEFRN
CC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](O)[C@]4(CO4)[C@@H]13)C2(C)C	ZINC000027307562	563042497	/nfs/dbraw/zinc/04/24/97/563042497.db2.gz	WOZSNJQYEVOUIT-DPZFKDAJSA-N	0	0	492.565	2.273	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)CC)[C@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027551000	563045990	/nfs/dbraw/zinc/04/59/90/563045990.db2.gz	ZMTSUUYUZMANHN-UVPIWBIUSA-N	0	0	466.571	2.481	1	30		JEEFRN
c1ccc2cc3c(cc2c1)[C@@H](CN=NC1=NCCN1)c1ccccc1[C@@H]3CN=NC1=NCCN1	ZINC000027561190	563046896	/nfs/dbraw/zinc/04/68/96/563046896.db2.gz	VGBDOGCCIBLXKL-MVIYOYIKSA-N	0	0	450.550	2.486	1	30		JEEFRN
CC[C@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO	ZINC000028387775	563063370	/nfs/dbraw/zinc/06/33/70/563063370.db2.gz	CUXTVWWELMBPKU-FPOVZHCZSA-N	0	0	452.504	2.204	1	30		JEEFRN
Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1	ZINC000028391988	563063733	/nfs/dbraw/zinc/06/37/33/563063733.db2.gz	NOBVVTLEQRHRBY-PZJWPPBQSA-N	0	0	452.504	2.123	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc4cccnc43)cc2)[C@H]1C(=O)NO	ZINC000028396889	563063846	/nfs/dbraw/zinc/06/38/46/563063846.db2.gz	CSQCYVHPHVXICP-JTHBVZDNSA-N	0	0	471.535	2.223	1	30		JEEFRN
NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=S)NCc3ccccn3)cc2)cc1	ZINC000028524332	563067164	/nfs/dbraw/zinc/06/71/64/563067164.db2.gz	OZLFRKMQDMTYMM-UHFFFAOYSA-N	0	0	491.620	2.105	1	30		JEEFRN
CC1=C2[C@@H](O)[C@H](O)[C@]3(C)CC[C@H]4OC[C@@]4(O)[C@H]3[C@H](OC(=O)c3ccccc3)[C@H](CC1=O)C2(C)C	ZINC000028880711	563084721	/nfs/dbraw/zinc/08/47/21/563084721.db2.gz	QRQVAJLPVZLLQY-WLWJWBSGSA-N	0	0	470.562	2.425	1	30		JEEFRN
C=CCNC(=O)[C@H](N(CCCN1CCOCC1)C(=O)c1cccnc1)C(Cl)(Cl)Cl	ZINC000028953234	563087933	/nfs/dbraw/zinc/08/79/33/563087933.db2.gz	KXQFEPMLBUIURN-INIZCTEOSA-N	0	0	463.793	2.287	1	30		JEEFRN
Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@H]2C(=O)NO)cc1	ZINC000028973781	563089961	/nfs/dbraw/zinc/08/99/61/563089961.db2.gz	UTAGRFZAWOLQHO-TZIWHRDSSA-N	0	0	452.504	2.123	1	30		JEEFRN
Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3ccncc3)cc2)cc1	ZINC000029127790	563095831	/nfs/dbraw/zinc/09/58/31/563095831.db2.gz	SQWGCQTZANCRQT-NRFANRHFSA-N	0	0	457.508	2.385	1	30		JEEFRN
CCCCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](O)CS	ZINC000034801643	563115626	/nfs/dbraw/zinc/11/56/26/563115626.db2.gz	UXIXVZBLORSHJF-HKBOAZHASA-N	0	0	459.697	2.233	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000038360290	563133956	/nfs/dbraw/zinc/13/39/56/563133956.db2.gz	DIUYYSMPEUKBTJ-UHFFFAOYSA-N	0	0	452.529	2.138	1	30		JEEFRN
COC[C@H]1OC(=O)[C@@]23C[C@@H]2COC2=C3[C@@]1(C)C1=C(C2=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O	ZINC000039108451	563136113	/nfs/dbraw/zinc/13/61/13/563136113.db2.gz	GOWDILCPTGYXEP-MXANGHMNSA-N	0	0	456.491	2.055	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(=O)N(CC)CC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000040496343	563144602	/nfs/dbraw/zinc/14/46/02/563144602.db2.gz	GGABVUCSDAMSDO-IAIJOJJOSA-N	0	0	453.576	2.045	1	30		JEEFRN
CC1=C(C)[C@H](O)[C@H]([C@@H](C)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)OC1=O	ZINC000044070003	563171619	/nfs/dbraw/zinc/17/16/19/563171619.db2.gz	ZTDAKBMARSMGBP-FVMAOMGMSA-N	0	0	484.589	2.483	1	30	in-vitro	JEEFRN
CC1=C(C)[C@@H](O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H](O)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	ZINC000044086492	563171627	/nfs/dbraw/zinc/17/16/27/563171627.db2.gz	KOTKJJXIFZHEFY-RDQFYIDDSA-N	0	0	490.637	2.242	1	30		JEEFRN
C=CCC(=O)N[C@@H]1CCN(C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1	ZINC000045301398	563185783	/nfs/dbraw/zinc/18/57/83/563185783.db2.gz	MPIPSUANCZTOSU-YADHBBJMSA-N	0	0	457.596	2.005	1	30		JEEFRN
C[C@H](OC(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])CNc1ccccc1)OC(=O)C(C)(C)C	ZINC000045374966	563194181	/nfs/dbraw/zinc/19/41/81/563194181.db2.gz	OWQAASGJPKJDCM-HOCLYGCPSA-N	0	0	452.512	2.005	1	30		JEEFRN
O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)cc2)CCOCC1	ZINC000049089626	563201991	/nfs/dbraw/zinc/20/19/91/563201991.db2.gz	XFCISDUWYSMJOU-UHFFFAOYSA-N	0	0	479.986	2.495	1	30		JEEFRN
CCOC(=O)[C@H](N[P@](=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccccc1)C(C)C	ZINC000058574894	563207618	/nfs/dbraw/zinc/20/76/18/563207618.db2.gz	WSKFCMXRYVHRPP-MEKQCELDSA-N	0	0	474.447	2.393	1	30		JEEFRN
C=C1C[C@@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C	ZINC000100779290	574418846	/nfs/dbraw/zinc/41/88/46/574418846.db2.gz	CYHGEJACRPDZDP-GBVKFFOASA-N	0	0	488.533	2.154	1	30	endogenous,in-man	JEEFRN
CCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O	ZINC000064634016	717132699	/nfs/dbraw/zinc/13/26/99/717132699.db2.gz	ASQYHCJCDUDTTH-QGZVFWFLSA-O	0	0	454.477	2.231	1	30	in-vitro	JEEFRN
COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c3c(C)nn(C)c3ncc2C(=O)NO)cc1	ZINC000000584234	562918061	/nfs/dbraw/zinc/91/80/61/562918061.db2.gz	TVRLHUWRJSTBAB-UHFFFAOYSA-N	0	0	482.522	2.195	1	30		JEEFRN
C=C1C[C@@](Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(Br)cc2)OC1=O	ZINC000001642824	562922214	/nfs/dbraw/zinc/92/22/14/562922214.db2.gz	HBPZUXCPAVPCAW-MRXNPFEDSA-N	0	0	456.090	2.460	1	30		JEEFRN
O=C(C[C@@H](Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO	ZINC000013436300	562962427	/nfs/dbraw/zinc/96/24/27/562962427.db2.gz	YKDJPMMXYREXJX-NIDLKEISSA-N	0	0	498.543	2.362	1	30		JEEFRN
C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1	ZINC000013478599	562967339	/nfs/dbraw/zinc/96/73/39/562967339.db2.gz	UCJSFGSXJHAGIJ-OFVILXPXSA-N	0	0	462.506	2.473	3	30		JEEFRN
CCOc1cc(COc2ccc3c(c2)NCCN([C@H](C)C(=O)NO)S3(=O)=O)cc(OCC)c1	ZINC000013518142	562970636	/nfs/dbraw/zinc/97/06/36/562970636.db2.gz	KZZUIFPIPUBRFP-OAHLLOKOSA-N	0	0	479.555	2.373	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)(C)SCc2cccnc2)cc1	ZINC000013537409	562972753	/nfs/dbraw/zinc/97/27/53/562972753.db2.gz	AYPPVQRNMZPQMU-IBGZPJMESA-N	0	0	463.581	2.348	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NCC(C)C)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000013756824	562988706	/nfs/dbraw/zinc/98/87/06/562988706.db2.gz	ZBKSQQJSQLPWBZ-OCJTYSPUSA-N	0	0	467.603	2.339	1	30		JEEFRN
CCC1=C2CC[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CC(=O)OC)OC(=O)N2C1=O	ZINC000015974519	563012755	/nfs/dbraw/zinc/01/27/55/563012755.db2.gz	FJTNRAVXNPGIDJ-JBLFQDNVSA-N	0	0	479.489	2.231	3	30		JEEFRN
NC=NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1	ZINC000017194993	563013645	/nfs/dbraw/zinc/01/36/45/563013645.db2.gz	VXYVWJRQFZDGDU-UHFFFAOYSA-N	0	0	478.486	2.153	1	30		JEEFRN
CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccn2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO	ZINC000026579149	563031195	/nfs/dbraw/zinc/03/11/95/563031195.db2.gz	KRJFYQJAPWRMQJ-OTWHNJEPSA-N	0	0	491.589	2.321	1	30		JEEFRN
[NH3+]C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C/C1=N\Oc1ccccc1	ZINC000027107970	563040463	/nfs/dbraw/zinc/04/04/63/563040463.db2.gz	KVNINSHMUNANEL-FMAGWPLPSA-N	0	0	451.458	2.399	1	30		JEEFRN
[NH3+]C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C/C1=N\Oc1ccccc1	ZINC000027107967	563040465	/nfs/dbraw/zinc/04/04/65/563040465.db2.gz	KVNINSHMUNANEL-CXYGBTOJSA-N	0	0	451.458	2.399	1	30		JEEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc(C)cc(C)c4C#N)CC3)c(F)c2)C(=O)O1	ZINC000027195099	563041219	/nfs/dbraw/zinc/04/12/19/563041219.db2.gz	ZFXRAZDEOCGTKD-IBGZPJMESA-N	0	0	466.517	2.497	1	30		JEEFRN
COCC1(COC)Oc2ccc(Br)cc2[C@@H](NC(=NC#N)c2cccnc2)[C@@H]1O	ZINC000027210626	563041946	/nfs/dbraw/zinc/04/19/46/563041946.db2.gz	ZYUUGGFAMYMGDH-MSOLQXFVSA-N	0	0	461.316	2.188	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(=O)N(CC)CC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027517247	563044468	/nfs/dbraw/zinc/04/44/68/563044468.db2.gz	GGABVUCSDAMSDO-ZFRULGDTSA-N	0	0	453.576	2.045	1	30		JEEFRN
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12	ZINC000027620000	563047150	/nfs/dbraw/zinc/04/71/50/563047150.db2.gz	UKSDCYKIMFFIGY-WTIAFYNJSA-N	0	0	456.587	2.476	1	30		JEEFRN
CCO[P@](=O)(c1ccc(OC)cc1)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)NO	ZINC000028014064	563055015	/nfs/dbraw/zinc/05/50/15/563055015.db2.gz	LXKHXLQQHKRMFP-OGPYBGEISA-N	0	0	477.454	2.379	1	30		JEEFRN
CC[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO	ZINC000028373175	563062469	/nfs/dbraw/zinc/06/24/69/563062469.db2.gz	CUXTVWWELMBPKU-PZJWPPBQSA-N	0	0	452.504	2.204	1	30		JEEFRN
Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000028473202	563065616	/nfs/dbraw/zinc/06/56/16/563065616.db2.gz	QEWCDBOSGBDOOY-UZLBHIALSA-N	0	0	466.531	2.369	1	30		JEEFRN
CNC(=NS(=O)(=O)N1CCOCC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1	ZINC000028526475	563067976	/nfs/dbraw/zinc/06/79/76/563067976.db2.gz	RMXLQPIAIKDVTP-IBGZPJMESA-N	0	0	461.975	2.296	1	30	in-vivo	JEEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)OCC)cc1	ZINC000028527675	563068198	/nfs/dbraw/zinc/06/81/98/563068198.db2.gz	MBMFLWAKTDIHHK-LJQANCHMSA-N	0	0	466.556	2.262	1	30		JEEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NCS(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1)C(C)C	ZINC000028651941	563073951	/nfs/dbraw/zinc/07/39/51/563073951.db2.gz	UZYHWIQHVWAYKK-SZSHCBNNSA-N	0	0	481.619	2.093	1	30		JEEFRN
C=C1[C@@]2(C)C[C@@H]3[C@](C)(CC=C4C(C)(C)C(=O)C[C@@H](O)[C@]43C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O	ZINC000028973458	563089864	/nfs/dbraw/zinc/08/98/64/563089864.db2.gz	BNDPVNXDSQOTOY-OKCDOLPESA-N	0	0	458.551	2.334	1	30	in-vitro	JEEFRN
Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@H]2C(=O)NO)cc1	ZINC000028973775	563089865	/nfs/dbraw/zinc/08/98/65/563089865.db2.gz	ZHCXOELPVFPGHI-TZIWHRDSSA-N	0	0	452.504	2.123	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(F)c(Cl)c2)cc1OC	ZINC000029126121	563095072	/nfs/dbraw/zinc/09/50/72/563095072.db2.gz	UWFVGMBEXWCRRX-OAQYLSRUSA-N	0	0	497.976	2.296	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(CCC)cc2)cc1OC	ZINC000029126488	563095193	/nfs/dbraw/zinc/09/51/93/563095193.db2.gz	UUDGNPGBFMVENV-XMMPIXPASA-N	0	0	487.622	2.456	1	30		JEEFRN
CCCCCCC[C@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1	ZINC000034801702	563115629	/nfs/dbraw/zinc/11/56/29/563115629.db2.gz	PNVAEBBFARFVNB-UXHICEINSA-N	0	0	457.681	2.441	1	30		JEEFRN
CC(=O)NCCc1ccc(S(=O)(=O)n2c3ccccc3cc2C2(O)C=CC(=O)C=C2)cc1	ZINC000035323192	563120059	/nfs/dbraw/zinc/12/00/59/563120059.db2.gz	OPFRAYDVHZQVHD-UHFFFAOYSA-N	0	0	450.516	2.440	1	30		JEEFRN
C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(OCCn3ccnc3)cc(O)c2C(=O)O[C@H]1C	ZINC000038391254	563134247	/nfs/dbraw/zinc/13/42/47/563134247.db2.gz	MMEMFLAUBZHAOW-XSVIZIDSSA-N	0	0	456.495	2.113	1	30		JEEFRN
COc1ccc(S(=O)(=O)N[C@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)c(OC)c1	ZINC000040410547	563140615	/nfs/dbraw/zinc/14/06/15/563140615.db2.gz	DNYUENVYYHCFTP-NRFANRHFSA-N	0	0	461.492	2.424	1	30		JEEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)[C@@H](C)CC	ZINC000040861403	563150077	/nfs/dbraw/zinc/15/00/77/563150077.db2.gz	NAOJFCUVTXMIRE-NPSBTLELSA-N	0	0	480.554	2.031	1	30	in-vitro	JEEFRN
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc([C@H]2CO2)cc1	ZINC000042890142	563163499	/nfs/dbraw/zinc/16/34/99/563163499.db2.gz	AEVFCJHPCHDXDJ-LAUBAEHRSA-N	0	0	456.520	2.287	1	30		JEEFRN
Cc1cc2cc(NC(=NC(N)=O)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1	ZINC000045245258	563181639	/nfs/dbraw/zinc/18/16/39/563181639.db2.gz	NVDVIJNEIDIGBB-SFHVURJKSA-N	0	0	454.531	2.181	1	30		JEEFRN
Cc1ccccc1N1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1	ZINC000049036811	563199003	/nfs/dbraw/zinc/19/90/03/563199003.db2.gz	HYKTXCHYRXFJMV-UHFFFAOYSA-N	0	0	459.568	2.150	1	30		JEEFRN
C#CCOCCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000049802562	563204034	/nfs/dbraw/zinc/20/40/34/563204034.db2.gz	DMHDNNYWKKEIJY-RTJMFUJLSA-N	0	0	474.981	2.200	1	30		JEEFRN
NC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1	ZINC000058494069	563206627	/nfs/dbraw/zinc/20/66/27/563206627.db2.gz	NEYWWNRSGGRQIC-DNTJNYDQSA-N	0	0	467.267	2.297	1	30		JEEFRN
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@H]2C[C@@H](O)[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	ZINC000118936933	571845865	/nfs/dbraw/zinc/84/58/65/571845865.db2.gz	TUSMTCBTWSKFRH-ZZBGZHEESA-N	0	0	486.605	2.466	1	30	endogenous,in-man	JEEFRN
C[C@H]1C(=O)O[C@@H]([C@@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C[C@@H]1C	ZINC000118936962	571845935	/nfs/dbraw/zinc/84/59/35/571845935.db2.gz	CZKZWDJWVZTWCF-LYQIXQOSSA-N	0	0	488.621	2.402	1	30	endogenous,in-man	JEEFRN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1	ZINC000102587415	130217818	/nfs/dbraw/zinc/21/78/18/130217818.db2.gz	HUDXMGLAYWAIDP-BTWJPXAMSA-N	0	0	464.518	2.470	3	30		JEEFRN
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)C[C@@H]2C(=O)NO)cc1	ZINC000001490488	562920356	/nfs/dbraw/zinc/92/03/56/562920356.db2.gz	DIIAIQCOHXBJHI-JOCHJYFZSA-N	0	0	481.530	2.421	1	30		JEEFRN
C[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@H](n2cc(F)c(=O)n(C(=O)c3ccccc3)c2=O)O1	ZINC000001623729	562921737	/nfs/dbraw/zinc/92/17/37/562921737.db2.gz	RMKMIRNINFNRJX-JLCFBVMHSA-N	0	0	464.405	2.065	1	30		JEEFRN
COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2CCCCC2)cc1	ZINC000003821543	562929280	/nfs/dbraw/zinc/92/92/80/562929280.db2.gz	MVEPSFJZKBVDHV-UXHICEINSA-N	0	0	469.604	2.112	1	30		JEEFRN
C/C(=N\NC(N)=[NH2+])[C@@H](C[NH+]1CCOCC1)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000005824226	562935208	/nfs/dbraw/zinc/93/52/08/562935208.db2.gz	AWLRZHKRHJDGHC-NOUGMWGKSA-N	0	0	463.538	2.438	1	30		JEEFRN
C=CCn1cc(C(=O)NCCCOC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21	ZINC000006577101	562937593	/nfs/dbraw/zinc/93/75/93/562937593.db2.gz	QFGKBERLXJFJAO-UHFFFAOYSA-N	0	0	461.584	2.374	3	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO	ZINC000011688142	562957577	/nfs/dbraw/zinc/95/75/77/562957577.db2.gz	LTVIJEFEZVFIST-AZUAARDMSA-N	0	0	472.922	2.468	1	30		JEEFRN
CCOC(OCC)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C	ZINC000013437591	562962614	/nfs/dbraw/zinc/96/26/14/562962614.db2.gz	HDXWSBKIYMJLIX-SXLOBPIMSA-N	0	0	465.591	2.176	1	30		JEEFRN
O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1	ZINC000013441629	562963408	/nfs/dbraw/zinc/96/34/08/562963408.db2.gz	CXDRRXBTMPCKQG-KBXCAEBGSA-N	0	0	474.457	2.304	1	30		JEEFRN
Cc1nc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)sc1C	ZINC000013518165	562970619	/nfs/dbraw/zinc/97/06/19/562970619.db2.gz	RNWFVTPNHGOAMY-GOSISDBHSA-N	0	0	454.574	2.285	1	30		JEEFRN
C[C@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C(CO)CO)C=C2C1=O	ZINC000013687511	562984612	/nfs/dbraw/zinc/98/46/12/562984612.db2.gz	TZUXJURXSKCNOF-LJAQVGFWSA-N	0	0	498.535	2.465	3	30		JEEFRN
C[C@@H](CC(=O)[O-])N1CC(=O)N(C)c2c(Cl)cc(C#Cc3ccc(C(N)=[NH2+])cc3)cc2C1=O	ZINC000013761183	562989760	/nfs/dbraw/zinc/98/97/60/562989760.db2.gz	GTMXZQFTECMERX-ZDUSSCGKSA-N	0	0	452.898	2.306	1	30		JEEFRN
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C)C1=C3[C@H]([C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]32)C(CC)(CC)C1=O	ZINC000013829298	562999099	/nfs/dbraw/zinc/99/90/99/562999099.db2.gz	KYUVQGSQYLZZSM-OJUGVJDMSA-N	0	0	471.550	2.468	3	30		JEEFRN
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2ccc[nH]c2=O)c2ccccc2)CC1	ZINC000013833289	563000403	/nfs/dbraw/zinc/00/04/03/563000403.db2.gz	JTDXUFVQNLHQCS-DNQXCXABSA-N	0	0	484.560	2.349	1	30		JEEFRN
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000013840073	563001731	/nfs/dbraw/zinc/00/17/31/563001731.db2.gz	SBGJIFXSCSYFSC-NSHDSACASA-N	0	0	458.290	2.442	1	30		JEEFRN
COc1ccc(S(=O)(=O)N2CC(C)(C)[C@@H]([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1	ZINC000013864013	563003731	/nfs/dbraw/zinc/00/37/31/563003731.db2.gz	ZPNXAVJYHSAOKF-SLFFLAALSA-N	0	0	480.608	2.369	1	30		JEEFRN
Cn1cc(CN2C[C@H](OCc3cccnc3)CN(Cc3ccc(C#CC(C)(C)O)cc3)CC2=O)cn1	ZINC000014746740	563006391	/nfs/dbraw/zinc/00/63/91/563006391.db2.gz	FVHXJHGBDARFKM-AREMUKBSSA-N	0	0	487.604	2.367	1	30		JEEFRN
N#Cc1ncc2nc1OCCCCCOc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)N2	ZINC000014958192	563008037	/nfs/dbraw/zinc/00/80/37/563008037.db2.gz	ZHRYDDVDLCQYQA-LBPRGKRZSA-N	0	0	463.878	2.319	1	30		JEEFRN
N#Cc1ncc2nc1OCCCCCOc1cc(N(CCO)CCO)c(Cl)cc1NC(=O)N2	ZINC000014958319	563008038	/nfs/dbraw/zinc/00/80/38/563008038.db2.gz	SLMGUSOSJTVRIN-UHFFFAOYSA-N	0	0	476.921	2.378	1	30		JEEFRN
CCC1=C2CC[C@H]3C(=O)N(C)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)C(=NCCOC)OC(=O)N2C1=O	ZINC000015974516	563012770	/nfs/dbraw/zinc/01/27/70/563012770.db2.gz	NMAIQLJKMPDUFX-MQJOJFMZSA-N	0	0	479.533	2.353	3	30		JEEFRN
C[C@@H](NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NO)c1ccccc1	ZINC000026185087	563023968	/nfs/dbraw/zinc/02/39/68/563023968.db2.gz	BFOAXVGCRDHJIK-RDTXWAMCSA-N	0	0	468.963	2.333	1	30		JEEFRN
CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2SC1	ZINC000026567000	563029614	/nfs/dbraw/zinc/02/96/14/563029614.db2.gz	VDZZJQNSWGZKIQ-PKOBYXMFSA-N	0	0	483.564	2.143	1	30		JEEFRN
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1	ZINC000026667491	563033129	/nfs/dbraw/zinc/03/31/29/563033129.db2.gz	LFDYEYXYUFHLIG-RTWAWAEBSA-N	0	0	465.554	2.004	1	30		JEEFRN
COCC1(COC)Oc2ccc(C#N)cc2[C@@H](Nc2ccc(=O)n(Cc3ccccc3)n2)[C@@H]1O	ZINC000027208629	563041865	/nfs/dbraw/zinc/04/18/65/563041865.db2.gz	HARQKMOYRUYFHX-RPWUZVMVSA-N	0	0	462.506	2.101	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)N(CC)CC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027554152	563046167	/nfs/dbraw/zinc/04/61/67/563046167.db2.gz	BRHTYEOITIFBDA-OSOCIZSQSA-N	0	0	467.603	2.435	1	30		JEEFRN
c1ccc2cc3c(cc2c1)[C@H](CN=NC1=NCCN1)c1ccccc1[C@@H]3CN=NC1=NCCN1	ZINC000027561187	563046918	/nfs/dbraw/zinc/04/69/18/563046918.db2.gz	VGBDOGCCIBLXKL-WMXIRLPISA-N	0	0	450.550	2.486	1	30		JEEFRN
CCCCCC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000027639696	563048006	/nfs/dbraw/zinc/04/80/06/563048006.db2.gz	NTQOBLPQKXJXCZ-RKESYOIOSA-N	0	0	480.554	2.227	1	30	endogenous,in-man	JEEFRN
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CC)C(=O)OCC)cc1	ZINC000028105218	563056258	/nfs/dbraw/zinc/05/62/58/563056258.db2.gz	STEJKEAVRXCKGZ-FQEVSTJZSA-N	0	0	461.522	2.217	1	30		JEEFRN
CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)[C@H]1C(=O)NO	ZINC000028470660	563065318	/nfs/dbraw/zinc/06/53/18/563065318.db2.gz	YSLNEVXKZVORTK-VGSWGCGISA-N	0	0	485.562	2.469	1	30		JEEFRN
CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3nccc4ccccc43)cc2)[C@H]1C(=O)NO	ZINC000028471555	563065442	/nfs/dbraw/zinc/06/54/42/563065442.db2.gz	XVBKVNVPXQZYQF-VGSWGCGISA-N	0	0	485.562	2.469	1	30		JEEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)CC(C)C)[C@H](C)CCC(=O)[C@](C)(O)[C@@H]2OC(=O)[C@H](C)CC	ZINC000028643096	563073091	/nfs/dbraw/zinc/07/30/91/563073091.db2.gz	YRYNHYDOFQYDHO-PHHQLHKISA-N	0	0	482.570	2.111	1	30		JEEFRN
Cn1cnc(C(=O)N(CC(=O)OC(C)(C)C)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1	ZINC000028815936	563079489	/nfs/dbraw/zinc/07/94/89/563079489.db2.gz	AMJSRHMOGWRDHI-HXUWFJFHSA-N	0	0	489.580	2.441	1	30		JEEFRN
CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1	ZINC000028861981	563083149	/nfs/dbraw/zinc/08/31/49/563083149.db2.gz	CLSBMSGIRGYRMI-UHFFFAOYSA-N	0	0	456.568	2.078	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)[C@@H](C)CC)C2)cc1	ZINC000028951481	563087171	/nfs/dbraw/zinc/08/71/71/563087171.db2.gz	GRFJGGIFOFQTRL-HTAPYJJXSA-N	0	0	450.557	2.023	1	30		JEEFRN
C=CCNC(=O)[C@@H](N(CCCN1CCOCC1)C(=O)c1cccnc1)C(Cl)(Cl)Cl	ZINC000028953236	563087949	/nfs/dbraw/zinc/08/79/49/563087949.db2.gz	KXQFEPMLBUIURN-MRXNPFEDSA-N	0	0	463.793	2.287	1	30		JEEFRN
O=C(/C=C/c1cnc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)s1)NO	ZINC000028963602	563089224	/nfs/dbraw/zinc/08/92/24/563089224.db2.gz	ZWMWORNLZYJHED-ZZXKWVIFSA-N	0	0	478.474	2.071	1	30		JEEFRN
N#Cc1ccc(NCC(F)(F)c2ccc(Cl)cn2)c(F)c1CC(=O)NCCON=C(N)N	ZINC000029043701	563092039	/nfs/dbraw/zinc/09/20/39/563092039.db2.gz	AQIFKANZGLKNHD-UHFFFAOYSA-N	0	0	469.855	2.023	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(CC)cc2)cc1OC	ZINC000029126525	563095259	/nfs/dbraw/zinc/09/52/59/563095259.db2.gz	QZROGYJHQZIJMJ-HSZRJFAPSA-N	0	0	473.595	2.066	1	30		JEEFRN
O=C(NO)[C@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(C(=O)c2cc[n+]([O-])cc2)cc1	ZINC000029247549	563099448	/nfs/dbraw/zinc/09/94/48/563099448.db2.gz	SMWGTYPHHCYQHB-OAQYLSRUSA-N	0	0	468.531	2.469	1	30		JEEFRN
CCCCCCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c(NCC)n1	ZINC000034800723	563115280	/nfs/dbraw/zinc/11/52/80/563115280.db2.gz	KKFKJVCLZAHRDE-CMCWBKRRSA-N	0	0	472.590	2.116	1	30		JEEFRN
CCCCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@@H](O)CS	ZINC000034801642	563115637	/nfs/dbraw/zinc/11/56/37/563115637.db2.gz	UXIXVZBLORSHJF-ACRUOGEOSA-N	0	0	459.697	2.233	1	30		JEEFRN
CCCCCCCCCCn1cc(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)cn1	ZINC000036113800	563122405	/nfs/dbraw/zinc/12/24/05/563122405.db2.gz	XABAQSNFYMDQNG-DYVMYPEFSA-N	0	0	473.578	2.024	1	30		JEEFRN
CC(=O)O[C@H]1C[C@@H](O)[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1	ZINC000040409409	563140526	/nfs/dbraw/zinc/14/05/26/563140526.db2.gz	BSHOWDODIUWLNU-LYKPKXNDSA-N	0	0	474.550	2.077	1	30		JEEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)C(=O)[C@@H](C)C[C@H](O)C[C@](C)(O)[C@H]2OC(=O)[C@H](C)CC	ZINC000040861401	563150091	/nfs/dbraw/zinc/15/00/91/563150091.db2.gz	NAOJFCUVTXMIRE-SEBGABEKSA-N	0	0	480.554	2.031	1	30	in-vitro	JEEFRN
CCCCCCCCN(CCCCCCCC)S(=O)(=O)[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O	ZINC000044086930	563171719	/nfs/dbraw/zinc/17/17/19/563171719.db2.gz	TZJAPRLPWOTSBP-YXIAPDDASA-N	0	0	467.669	2.139	1	30		JEEFRN
COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(S(C)(=O)=O)ccc4[nH]3)C[C@H]3C[C@@]213	ZINC000049785710	563203816	/nfs/dbraw/zinc/20/38/16/563203816.db2.gz	GIKPMHYEGMMAGI-SFDCACGMSA-N	0	0	465.487	2.180	1	30		JEEFRN
CCO[P@@](=O)(c1ccc(OC)cc1)N1CCN(C(=O)OCc2ccccc2)C[C@H]1C(=O)NO	ZINC000058537824	563206958	/nfs/dbraw/zinc/20/69/58/563206958.db2.gz	LXKHXLQQHKRMFP-KGMZSHBCSA-N	0	0	477.454	2.379	1	30		JEEFRN
C=C1C[C@@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C	ZINC000100779293	574418851	/nfs/dbraw/zinc/41/88/51/574418851.db2.gz	CYHGEJACRPDZDP-GXWVNDDUSA-N	0	0	488.533	2.154	1	30	endogenous,in-man	JEEFRN
COCCOc1cc2ncnc(NC3=CC(=O)C(N4C[C@H](C)OC4=O)=CC3=O)c2cc1OC	ZINC000101034539	581096721	/nfs/dbraw/zinc/09/67/21/581096721.db2.gz	CHUZZYOYVDITEA-ODRDDBRKSA-N	0	0	454.439	2.485	1	30		JEEFRN
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	ZINC000095912269	291468839	/nfs/dbraw/zinc/46/88/39/291468839.db2.gz	XOKCBESGXYESDY-LGZUTLPBSA-N	0	0	486.605	2.468	1	30	biogenic,in-vitro	JEEFRN
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccs3)C[C@H]2C(=O)NO)cc1	ZINC000003923785	562929951	/nfs/dbraw/zinc/92/99/51/562929951.db2.gz	VCKCQHDSLLCTDH-IBGZPJMESA-N	0	0	487.559	2.482	1	30		JEEFRN
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000010450213	562957221	/nfs/dbraw/zinc/95/72/21/562957221.db2.gz	DJASZHFLBWUJAJ-SSDOTTSWSA-N	0	0	469.344	2.375	1	30		JEEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1	ZINC000013491617	562969577	/nfs/dbraw/zinc/96/95/77/562969577.db2.gz	YBZDFWNYUGEHPT-VABKMULXSA-N	0	0	491.592	2.033	1	30		JEEFRN
Cc1ncc(CO)c(CN=Nc2nnc(N=NCc3c(CO)cnc(C)c3O)c3ccccc32)c1O	ZINC000013556336	562973753	/nfs/dbraw/zinc/97/37/53/562973753.db2.gz	JFEISNTYQDGTQD-YEBYOEETSA-N	0	0	488.508	2.324	1	30		JEEFRN
CC(C)C[C@H](C(=O)NC(C)(C)C)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1	ZINC000013556884	562973789	/nfs/dbraw/zinc/97/37/89/562973789.db2.gz	FXAWYNXKIRKVPJ-KSZLIROESA-N	0	0	464.588	2.092	1	30		JEEFRN
COc1ccc(Cn2c(/N=C/N(C)C)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1	ZINC000013734442	562985681	/nfs/dbraw/zinc/98/56/81/562985681.db2.gz	NPQLVABDKWAOTM-MFKUBSTISA-N	0	0	450.543	2.458	1	30		JEEFRN
C=CC[C@H](NC(=O)[C@H]1C[C@H]1C(=O)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	ZINC000013742368	562987333	/nfs/dbraw/zinc/98/73/33/562987333.db2.gz	XHZLZRYOOJJBJX-WKOLOUIMSA-N	0	0	480.646	2.470	1	30		JEEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccncc1	ZINC000013776900	562991080	/nfs/dbraw/zinc/99/10/80/562991080.db2.gz	HJPHCDCNWWBUEA-GCJKJVERSA-N	0	0	465.554	2.464	1	30		JEEFRN
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(CCc3ccccn3)C=C2C1=O	ZINC000013816992	562996623	/nfs/dbraw/zinc/99/66/23/562996623.db2.gz	WHFJXHKETRMVFW-VWLOTQADSA-N	0	0	450.491	2.451	3	30		JEEFRN
CCC1(CC)C(=O)C2=C3[C@H]1[C@H](C(=O)OC)C[C@H](C(=O)OC)C[C@H]3[C@H]1C(=O)N(C)C(=O)[C@H]1[C@H]2C	ZINC000013829292	562999088	/nfs/dbraw/zinc/99/90/88/562999088.db2.gz	GIEAWGAWJMMFLS-AEBVYQEBSA-N	0	0	459.539	2.157	1	30		JEEFRN
COCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc21	ZINC000015943878	563012611	/nfs/dbraw/zinc/01/26/11/563012611.db2.gz	WGYPDVOOHIIFKU-IYBDPMFKSA-N	0	0	453.561	2.072	3	30		JEEFRN
COc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)Nc2ccccc2Cl)C(=O)NO)cc1	ZINC000026178854	563023667	/nfs/dbraw/zinc/02/36/67/563023667.db2.gz	OBDFXQWYLITTDN-KRWDZBQOSA-N	0	0	470.935	2.103	1	30		JEEFRN
COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)Nc2ccccc2Cl)C(=O)NO)cc1	ZINC000026188639	563024180	/nfs/dbraw/zinc/02/41/80/563024180.db2.gz	OBDFXQWYLITTDN-QGZVFWFLSA-N	0	0	470.935	2.103	1	30		JEEFRN
CCOC(=O)N1c2ccccc2[C@@H](O)[C@H](O)[C@H]1C#C/C=C\C#CCS(=O)(=O)c1ccccc1	ZINC000026272833	563025138	/nfs/dbraw/zinc/02/51/38/563025138.db2.gz	QRHGQQDYTYFNDL-XWMDIMLKSA-N	0	0	465.527	2.463	1	30		JEEFRN
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC[C@H](NCc1ccccc1)C(=O)NO	ZINC000026500171	563029053	/nfs/dbraw/zinc/02/90/53/563029053.db2.gz	WQRBQJFIYOYEEB-JRGCBEDISA-N	0	0	456.543	2.108	1	30		JEEFRN
Cc1ccc(S(=O)(=O)N[C@@H](CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)NO)cc1	ZINC000026645382	563031797	/nfs/dbraw/zinc/03/17/97/563031797.db2.gz	RWNXWLHJCHZBET-NRFANRHFSA-N	0	0	490.559	2.414	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]23O[S@](=O)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C	ZINC000027553057	563046155	/nfs/dbraw/zinc/04/61/55/563046155.db2.gz	LSZHODVKPHPKCQ-SXWRYIJNSA-N	0	0	456.557	2.161	1	30		JEEFRN
CC[C@]1(O)C(=O)OCc2c(=O)n3c(cc21)C(=O)/C(=C1/C(=O)Nc2cc(OC(F)(F)F)ccc21)C3	ZINC000027991241	563054008	/nfs/dbraw/zinc/05/40/08/563054008.db2.gz	SRQWODHIRCWLIE-RBNQXFGJSA-N	0	0	476.363	2.004	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)[C@H]1C(=O)NO	ZINC000028397887	563064013	/nfs/dbraw/zinc/06/40/13/563064013.db2.gz	XMQNILGYVCROEB-AZUAARDMSA-N	0	0	472.922	2.468	1	30		JEEFRN
CN(C)S(=O)(=O)N1CCN(c2ccc(C#Cc3ncnc(N)c3-c3ccc(Cl)cc3)cn2)CC1	ZINC000028646577	563073349	/nfs/dbraw/zinc/07/33/49/563073349.db2.gz	MTPJGWBSADDMOK-UHFFFAOYSA-N	0	0	498.012	2.102	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(SC)cc2)cc1OC	ZINC000029126247	563095069	/nfs/dbraw/zinc/09/50/69/563095069.db2.gz	DYLMXPYMDVXDJZ-JOCHJYFZSA-N	0	0	491.635	2.225	1	30		JEEFRN
Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3cccnc3)cc2)cc1	ZINC000029127829	563095847	/nfs/dbraw/zinc/09/58/47/563095847.db2.gz	WPAHDVHPQGUCCP-NRFANRHFSA-N	0	0	457.508	2.385	1	30		JEEFRN
O=C(C[C@@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CCCCC1	ZINC000034481034	563113618	/nfs/dbraw/zinc/11/36/18/563113618.db2.gz	SPGSQKKTHWOODB-HJNYFJLDSA-N	0	0	456.587	2.276	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3cccs3)CC2)cc1	ZINC000034801900	563115890	/nfs/dbraw/zinc/11/58/90/563115890.db2.gz	WPYFTDWGMAINBU-UHFFFAOYSA-N	0	0	476.576	2.352	1	30		JEEFRN
C=C(C)CN(CCN(Cc1cncn1C)c1ccc(C#N)cc1)S(=O)(=O)c1cn(C)cn1	ZINC000035049849	563118472	/nfs/dbraw/zinc/11/84/72/563118472.db2.gz	SVHNBCYOOFGBDY-UHFFFAOYSA-N	0	0	453.572	2.299	1	30		JEEFRN
C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(S(=O)(=O)NN=Cc4ccc(Cl)cc4)cc3)C(=O)[C@H]12	ZINC000035075659	563118777	/nfs/dbraw/zinc/11/87/77/563118777.db2.gz	PCDNVBHWAJQJCZ-FGMUEFDPSA-N	0	0	471.922	2.485	1	30		JEEFRN
C#Cc1ccc(Nc2c(F)c(F)c(CN(OC)C(C)=O)cc2C(=O)NOCCO)c(F)c1	ZINC000035971798	563121522	/nfs/dbraw/zinc/12/15/22/563121522.db2.gz	DXASLIYEYVOZDT-UHFFFAOYSA-N	0	0	451.401	2.392	1	30		JEEFRN
CCCCNC(=S)N/N=C1/c2cc(OC(F)(F)F)ccc2N(CN2CCOCC2)C1=O	ZINC000040915836	563155581	/nfs/dbraw/zinc/15/55/81/563155581.db2.gz	UEHZSLYJXPWGCV-JLPGSUDCSA-N	0	0	459.494	2.190	1	30		JEEFRN
CS(=O)(=O)CCCn1c(CN2c3cnccc3/C(=N\OCCF)C2=O)nc2ccccc21	ZINC000043012622	563164257	/nfs/dbraw/zinc/16/42/57/563164257.db2.gz	NFTZYCXHPRZPHC-LKUDQCMESA-N	0	0	459.503	2.103	1	30		JEEFRN
CC1=C(C)[C@H](O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H](O)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	ZINC000044086489	563171632	/nfs/dbraw/zinc/17/16/32/563171632.db2.gz	KOTKJJXIFZHEFY-HDEDNKHXSA-N	0	0	490.637	2.242	1	30		JEEFRN
COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1	ZINC000005844971	562935488	/nfs/dbraw/zinc/93/54/88/562935488.db2.gz	ICILFGNGVHEIRZ-APWZRJJASA-N	0	0	453.538	2.014	1	30		JEEFRN
Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4ccncc4)cc3)c12	ZINC000013489447	562968758	/nfs/dbraw/zinc/96/87/58/562968758.db2.gz	XQRSTZJAXGSSTI-UHFFFAOYSA-N	0	0	468.495	2.408	1	30		JEEFRN
C[C@@]1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(C(CO)CO)C=C2C1=O	ZINC000013687507	562984621	/nfs/dbraw/zinc/98/46/21/562984621.db2.gz	TZUXJURXSKCNOF-GDLZYMKVSA-N	0	0	498.535	2.465	3	30		JEEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCn1ccnc1	ZINC000013776920	562991118	/nfs/dbraw/zinc/99/11/18/562991118.db2.gz	YUPQCEGDWHZIJW-GCJKJVERSA-N	0	0	482.585	2.156	1	30		JEEFRN
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C)C1=C3[C@@H]([C@H](C(=O)OC)C=C(C(=O)OC)C[C@H]32)C(CC)(CC)C1=O	ZINC000013829296	562999073	/nfs/dbraw/zinc/99/90/73/562999073.db2.gz	KYUVQGSQYLZZSM-NQTGHUMJSA-N	0	0	471.550	2.468	3	30		JEEFRN
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2cnccn2)c2ccccc2)CC1	ZINC000013833287	563000396	/nfs/dbraw/zinc/00/03/96/563000396.db2.gz	UROGFAVRJMAJCU-LADGPHEKSA-N	0	0	469.549	2.450	1	30		JEEFRN
CNC(=O)[C@@H]1CCCCN(C(=O)OC(C)(C)C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	ZINC000013863583	563003444	/nfs/dbraw/zinc/00/34/44/563003444.db2.gz	SXCBCJFEHSPGNX-KSZLIROESA-N	0	0	470.611	2.202	1	30		JEEFRN
COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(C(=O)NCCS(C)(=O)=O)cc2)c1	ZINC000014946201	563006758	/nfs/dbraw/zinc/00/67/58/563006758.db2.gz	WVCZWOQZVBVSKE-UVHMKAGCSA-N	0	0	493.549	2.045	1	30		JEEFRN
CN(C(=O)Cc1ccncc1)[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	ZINC000026655283	563032397	/nfs/dbraw/zinc/03/23/97/563032397.db2.gz	URDGWSJUKZHMCI-OAQYLSRUSA-N	0	0	469.519	2.223	1	30		JEEFRN
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1ccc(N)nc1	ZINC000026668291	563033117	/nfs/dbraw/zinc/03/31/17/563033117.db2.gz	RAUIDYACEHGEPP-YADHBBJMSA-N	0	0	491.592	2.259	1	30		JEEFRN
COc1ccc(CN=C(NC#N)Nc2c([N+](=O)[O-])ccc3c2C[C@H](O)[C@](C)(C(OC)OC)O3)cc1	ZINC000027427839	563044034	/nfs/dbraw/zinc/04/40/34/563044034.db2.gz	YXLSYODZSMWKLF-WMZHIEFXSA-N	0	0	485.497	2.125	1	30		JEEFRN
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1	ZINC000027558201	563046604	/nfs/dbraw/zinc/04/66/04/563046604.db2.gz	CSBBYUZQQAEEFE-SNVBAGLBSA-N	0	0	458.836	2.241	1	30		JEEFRN
Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)NCC[C@H](NC(N)=[NH2+])C(=O)[O-])CC1	ZINC000028137204	563057750	/nfs/dbraw/zinc/05/77/50/563057750.db2.gz	WJOTUGKTXINIMV-HNNXBMFYSA-N	0	0	496.399	2.400	1	30		JEEFRN
O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1	ZINC000028379439	563062807	/nfs/dbraw/zinc/06/28/07/563062807.db2.gz	WJULIBHPWZXMJA-IEBWSBKVSA-N	0	0	476.334	2.372	1	30		JEEFRN
C#CCNC(N=N)NS(=O)(=O)c1cc(C)c(Cl)cc1SCC(=O)c1ccccc1	ZINC000028712905	563077253	/nfs/dbraw/zinc/07/72/53/563077253.db2.gz	INUDDQVGOZTCNU-UHFFFAOYSA-N	0	0	450.973	2.354	1	30		JEEFRN
CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1	ZINC000028815510	563079316	/nfs/dbraw/zinc/07/93/16/563079316.db2.gz	CDARCKOKALDWHI-UHFFFAOYSA-N	0	0	458.485	2.192	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)[C@H](C)CC)C2)cc1	ZINC000028951479	563087189	/nfs/dbraw/zinc/08/71/89/563087189.db2.gz	GRFJGGIFOFQTRL-VGOFRKELSA-N	0	0	450.557	2.023	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cncc4ccccc43)cc2)[C@@H]1C(=O)NO	ZINC000028973808	563089959	/nfs/dbraw/zinc/08/99/59/563089959.db2.gz	CUTIXFUHGAXDES-FYYLOGMGSA-N	0	0	471.535	2.223	1	30		JEEFRN
CCCC#Cc1nc2c(ncn2[C@@H]2[C@H]3C[C@@]3(C(=O)NC)[C@@H](O)[C@H]2O)c(NCc2cccc(Cl)c2)n1	ZINC000029045147	563092279	/nfs/dbraw/zinc/09/22/79/563092279.db2.gz	XISXDNOGOLBYIS-YZSDQEEOSA-N	0	0	494.983	2.272	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1	ZINC000034801902	563115860	/nfs/dbraw/zinc/11/58/60/563115860.db2.gz	XIQNNSMTTLQUTR-UHFFFAOYSA-N	0	0	457.552	2.045	1	30		JEEFRN
C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](O)[C@H]1OC(=O)/C(C)=C\C	ZINC000035985169	563121700	/nfs/dbraw/zinc/12/17/00/563121700.db2.gz	XBFROGMXPDZSOT-HJXYWPHLSA-N	0	0	466.571	2.359	1	30		JEEFRN
O=C1[C@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	ZINC000038149197	563132012	/nfs/dbraw/zinc/13/20/12/563132012.db2.gz	ZLRKDOCPBUOGNT-LEINSFBSSA-N	0	0	492.528	2.241	1	30		JEEFRN
Cc1ccc(-c2c(C#N)c(=S)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3c2C(=O)CC(C)(C)C3)cc1	ZINC000039014925	563136055	/nfs/dbraw/zinc/13/60/55/563136055.db2.gz	LRPQGROTWAFGTD-SUHOFRIBSA-N	0	0	484.574	2.192	1	30		JEEFRN
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc([C@@H]2CO2)cc1	ZINC000042890138	563163495	/nfs/dbraw/zinc/16/34/95/563163495.db2.gz	AEVFCJHPCHDXDJ-UWJYYQICSA-N	0	0	456.520	2.287	1	30		JEEFRN
CC(=O)O[C@H]1c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C[C@@H]1[C@@]1(C)CO1	ZINC000043693249	563170956	/nfs/dbraw/zinc/17/09/56/563170956.db2.gz	FXDXTJXKPXLNSW-VZIISQGKSA-N	0	0	476.478	2.216	1	30		JEEFRN
CC(=O)O[C@H]1c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C[C@@H]1[C@]1(C)CO1	ZINC000043693247	563170971	/nfs/dbraw/zinc/17/09/71/563170971.db2.gz	FXDXTJXKPXLNSW-FZZKVQHVSA-N	0	0	476.478	2.216	1	30		JEEFRN
COc1cc(C=NCCN=C2NC(=Cc3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC	ZINC000049033120	563198082	/nfs/dbraw/zinc/19/80/82/563198082.db2.gz	DFAOFJULTLAWFO-YDNJPRRHSA-N	0	0	466.494	2.319	1	30		JEEFRN
Cc1ccccc1-n1c(Cn2nc(C#CCO)c3c2ncnc3N)nc2cccc(C)c2c1=O	ZINC000051768789	563204774	/nfs/dbraw/zinc/20/47/74/563204774.db2.gz	GJBJSDBBRWPDBE-UHFFFAOYSA-N	0	0	451.490	2.117	1	30	in-vitro	JEEFRN
Cc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(C)c1	ZINC000053227578	563205263	/nfs/dbraw/zinc/20/52/63/563205263.db2.gz	GWRXKVPUXYYCMA-UHFFFAOYSA-N	0	0	473.595	2.458	1	30		JEEFRN
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO	ZINC000058590932	563208066	/nfs/dbraw/zinc/20/80/66/563208066.db2.gz	IUVJSUAOKUISEF-CHWSQXEVSA-N	0	0	499.450	2.263	1	30		JEEFRN
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@H]2C[C@H](O)[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	ZINC000118936935	571845964	/nfs/dbraw/zinc/84/59/64/571845964.db2.gz	TUSMTCBTWSKFRH-LFYICHAXSA-N	0	0	486.605	2.466	1	30	endogenous,in-man	JEEFRN
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](O)([C@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C(OC(C)=O)=C[C@@]32C)[C@H]1OC(C)=O	ZINC000034587726	291466725	/nfs/dbraw/zinc/46/67/25/291466725.db2.gz	NGVCCVAPMLTLBG-PVWLZHGISA-N	0	0	492.565	2.236	1	30	biogenic,in-vitro	JEEFRN
CCC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(=O)CC(C)C)C[C@@]3(COC(C)=O)[C@@]1(C)[C@@]21CO1	ZINC000100257386	291469458	/nfs/dbraw/zinc/46/94/58/291469458.db2.gz	HHSVPRXLNYVHLR-FQQKKLGGSA-N	0	0	480.554	2.083	1	30	endogenous,in-man	JEEFRN
CCOc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)ccc1O	ZINC000095561239	535662273	/nfs/dbraw/zinc/66/22/73/535662273.db2.gz	NXNHYZIRLVAFHG-MXAYSNPKSA-N	0	0	462.510	2.341	1	30		JEEFRN
CC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@]1(O)CCC[C@]21CO1	ZINC000095909275	560059982	/nfs/dbraw/zinc/05/99/82/560059982.db2.gz	GIYDSLONBFTQJS-LPBXKUOYSA-N	0	0	462.495	2.459	1	30	biogenic,in-vitro	JEEFRN
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3)C[C@H]2C(=O)NO)cc1	ZINC000003820450	562929214	/nfs/dbraw/zinc/92/92/14/562929214.db2.gz	DIIAIQCOHXBJHI-QFIPXVFZSA-N	0	0	481.530	2.421	1	30		JEEFRN
COc1cccc([C@@H]2Oc3ccc(OC)cc3/C(=N/O[C@@H](C)c3cn([C@H]4COC[C@H]4O)nn3)[C@@H]2O)c1	ZINC000008035711	562938853	/nfs/dbraw/zinc/93/88/53/562938853.db2.gz	GHSQZXJUVUQQBI-YGYUPUFFSA-N	0	0	496.520	2.204	1	30		JEEFRN
N#CCC(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O	ZINC000013478886	562967411	/nfs/dbraw/zinc/96/74/11/562967411.db2.gz	FXDIUBUOMACHIP-HYBUGGRVSA-N	0	0	495.923	2.221	3	30		JEEFRN
CC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O	ZINC000013490347	562969248	/nfs/dbraw/zinc/96/92/48/562969248.db2.gz	CHRGPXOYOHYPAP-GGAORHGYSA-N	0	0	462.506	2.485	1	30		JEEFRN
CCC1(CC)C(=O)C2=C3[C@H]1[C@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@H]3[C@H]1C(=O)N(C)C(=O)[C@H]1[C@H]2C	ZINC000013829288	562999123	/nfs/dbraw/zinc/99/91/23/562999123.db2.gz	GIEAWGAWJMMFLS-AEQCZIMDSA-N	0	0	459.539	2.157	1	30		JEEFRN
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N2CCCS2(=O)=O)CC1	ZINC000013833324	563000334	/nfs/dbraw/zinc/00/03/34/563000334.db2.gz	NRSIOWHLRMWLDB-GOTSBHOMSA-N	0	0	467.595	2.266	1	30		JEEFRN
COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2C(=O)NO)cc1	ZINC000013835729	563001416	/nfs/dbraw/zinc/00/14/16/563001416.db2.gz	HCQXIXVRBXTURQ-NZQKXSOJSA-N	0	0	495.557	2.429	1	30		JEEFRN
N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nccs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1	ZINC000014971185	563009717	/nfs/dbraw/zinc/00/97/17/563009717.db2.gz	RYZCDHLOJRGBKD-KBPBESRZSA-N	0	0	458.487	2.351	1	30		JEEFRN
COc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)cs3)C[C@@H]2C(=O)NO)cc1	ZINC000027213391	563042170	/nfs/dbraw/zinc/04/21/70/563042170.db2.gz	COEWKMGFIMMVCE-LJQANCHMSA-N	0	0	474.564	2.204	1	30		JEEFRN
CC(=O)O[C@@H]1[C@@H]2CC(=O)C(C)=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)CC[C@H](O)[C@@]4(CO4)[C@@H]13)C2(C)C	ZINC000027309298	563042481	/nfs/dbraw/zinc/04/24/81/563042481.db2.gz	WOZSNJQYEVOUIT-ZZNHCZCLSA-N	0	0	492.565	2.273	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](OC(C)=O)[C@]12C	ZINC000027437686	563044319	/nfs/dbraw/zinc/04/43/19/563044319.db2.gz	ZUXOINQQYLZFME-SPZQQDFNSA-N	0	0	480.554	2.271	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CC)[C@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027551003	563045928	/nfs/dbraw/zinc/04/59/28/563045928.db2.gz	ZMTSUUYUZMANHN-BCTBRYSESA-N	0	0	466.571	2.481	1	30		JEEFRN
O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2Cl)cc1	ZINC000028352803	563061217	/nfs/dbraw/zinc/06/12/17/563061217.db2.gz	SPZLSWDAZSYJAK-VQIMIIECSA-N	0	0	476.334	2.372	1	30		JEEFRN
O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1	ZINC000028362896	563061888	/nfs/dbraw/zinc/06/18/88/563061888.db2.gz	FNCXJJHZBHAVJZ-IEBWSBKVSA-N	0	0	475.441	2.084	1	30		JEEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)[C@H](OC(=O)CC(C)C)[C@H](C)CCC(=O)[C@](C)(O)[C@@H]2OC(=O)[C@@H](C)CC	ZINC000028643098	563073083	/nfs/dbraw/zinc/07/30/83/563073083.db2.gz	YRYNHYDOFQYDHO-SRZYABTPSA-N	0	0	482.570	2.111	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3F)cc2)[C@@H]1C(=O)NO	ZINC000028973792	563089952	/nfs/dbraw/zinc/08/99/52/563089952.db2.gz	XMQNILGYVCROEB-UYAOXDASSA-N	0	0	472.922	2.468	1	30		JEEFRN
CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCOCC1)c1ccc(Oc2ccc(Cl)cc2)cc1	ZINC000029039929	563091329	/nfs/dbraw/zinc/09/13/29/563091329.db2.gz	PYBCEKGPALJXJE-IBGZPJMESA-N	0	0	469.947	2.105	1	30		JEEFRN
CC(=O)N1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	ZINC000029129298	563096663	/nfs/dbraw/zinc/09/66/63/563096663.db2.gz	DIZGMOHGYCJEBO-JTHBVZDNSA-N	0	0	462.506	2.204	1	30		JEEFRN
O=C1c2cccc(OS(=O)(=O)c3ccc(Br)cc3)c2C(=O)C(N2CC2)=C1N1CC1	ZINC000029234903	563099140	/nfs/dbraw/zinc/09/91/40/563099140.db2.gz	UWNXLSQDEDIAIL-UHFFFAOYSA-N	0	0	475.320	2.439	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)NCCCCC)CC2)cc1	ZINC000034802399	563115952	/nfs/dbraw/zinc/11/59/52/563115952.db2.gz	QISXFHLASBPFBV-UHFFFAOYSA-N	0	0	479.599	2.350	1	30		JEEFRN
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CCn2cccc2)c1	ZINC000035049850	563118462	/nfs/dbraw/zinc/11/84/62/563118462.db2.gz	LVEQCWIYSFCXHR-UHFFFAOYSA-N	0	0	492.609	2.224	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]23O[S@@](=O)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@@H](OC(C)=O)[C@@]2(C)O1)[C@]43C	ZINC000040499229	563144724	/nfs/dbraw/zinc/14/47/24/563144724.db2.gz	LSZHODVKPHPKCQ-LFQIHJFPSA-N	0	0	456.557	2.161	1	30		JEEFRN
C=CCC(=O)N[C@H]1CCN(C[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)C1	ZINC000045301400	563185753	/nfs/dbraw/zinc/18/57/53/563185753.db2.gz	MPIPSUANCZTOSU-VXKWHMMOSA-N	0	0	457.596	2.005	1	30		JEEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)C(=O)/C=C/c4ccccc4)CC3)c(F)c2)C(=O)O1	ZINC000049792893	563203915	/nfs/dbraw/zinc/20/39/15/563203915.db2.gz	KMPVQUSMCIKUQN-CLNPQZTCSA-N	0	0	494.523	2.218	1	30		JEEFRN
C[C@@H]1C(=O)OC[C@@H]1C[C@@H](O)[C@@](C)(O)[C@@]1(O)CC[C@@]2(O)[C@@H]3CC=C4CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118937409	571849368	/nfs/dbraw/zinc/84/93/68/571849368.db2.gz	GRNQXNIWEPWACV-YNCHMJSNSA-N	0	0	488.621	2.451	1	30	endogenous,in-man	JEEFRN
C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@@]2(C)[C@@H](O)[C@H](O)[C@@]34[C@H](C)C(=O)C[C@@](O)([C@@H](O)[C@]123)C4(C)C	ZINC000085490795	291466564	/nfs/dbraw/zinc/46/65/64/291466564.db2.gz	LVSJXSBWMMYJDX-PUAJVYOFSA-N	0	0	496.600	2.417	1	30	biogenic,in-vitro	JEEFRN
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3C[C@H](O)[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	ZINC000095912121	291468829	/nfs/dbraw/zinc/46/88/29/291468829.db2.gz	LNYQZRCLGRPCFK-XVJKKPTOSA-N	0	0	486.517	2.108	1	30	biogenic,in-vitro	JEEFRN
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	ZINC000070450967	291468847	/nfs/dbraw/zinc/46/88/47/291468847.db2.gz	YZMKFMIZNSOPSN-HPRLBBFOSA-N	0	0	486.517	2.108	1	30	biogenic,in-vitro	JEEFRN
CC[C@@H](C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]3(CO3)[C@@H](OC(C)=O)C[C@]12O	ZINC000095911912	291470115	/nfs/dbraw/zinc/47/01/15/291470115.db2.gz	DAZJNTWSLAFFAO-KOMCEMOQSA-N	0	0	454.516	2.247	1	30	biogenic,in-vitro	JEEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@H](C)CC)C[C@@]1(C)[C@@H](OC(=O)/C(=C\C)CO)CC[C@@]3(CO3)[C@H]21	ZINC000523042308	560029152	/nfs/dbraw/zinc/02/91/52/560029152.db2.gz	YNUDLCSYZMGLLN-GVDFHCSKSA-N	0	0	462.539	2.482	1	30	biogenic	JEEFRN
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000010450214	562957265	/nfs/dbraw/zinc/95/72/65/562957265.db2.gz	DJASZHFLBWUJAJ-ZETCQYMHSA-N	0	0	469.344	2.375	1	30		JEEFRN
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](COC(C)(C)C)C(=O)NO)cc1	ZINC000013440791	562963188	/nfs/dbraw/zinc/96/31/88/562963188.db2.gz	ZZICFCJRIRCEJP-GOSISDBHSA-N	0	0	480.539	2.304	1	30		JEEFRN
CCO[P@@](=O)(c1ccc(OC)cc1)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1C(=O)NO	ZINC000013472504	562965938	/nfs/dbraw/zinc/96/59/38/562965938.db2.gz	LXKHXLQQHKRMFP-BPJXYHRLSA-N	0	0	477.454	2.379	1	30		JEEFRN
N#CCC(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O	ZINC000013478888	562967414	/nfs/dbraw/zinc/96/74/14/562967414.db2.gz	FXDIUBUOMACHIP-YKSBVNFPSA-N	0	0	495.923	2.221	3	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)NO)C2CCN(C(=O)c3ccccc3)CC2)cc1	ZINC000013586031	562976472	/nfs/dbraw/zinc/97/64/72/562976472.db2.gz	CWGOBWMKFRWKPM-QFIPXVFZSA-N	0	0	470.547	2.289	1	30		JEEFRN
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2ccc[nH]c2=O)c2ccccc2)CC1	ZINC000013833292	563000337	/nfs/dbraw/zinc/00/03/37/563000337.db2.gz	JTDXUFVQNLHQCS-ZEQRLZLVSA-N	0	0	484.560	2.349	1	30		JEEFRN
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2cnccn2)c2ccccc2)CC1	ZINC000013833286	563000348	/nfs/dbraw/zinc/00/03/48/563000348.db2.gz	UROGFAVRJMAJCU-VWNXMTODSA-N	0	0	469.549	2.450	1	30		JEEFRN
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2ccc[nH]c2=O)c2ccccc2)CC1	ZINC000013833290	563000379	/nfs/dbraw/zinc/00/03/79/563000379.db2.gz	JTDXUFVQNLHQCS-RPWUZVMVSA-N	0	0	484.560	2.349	1	30		JEEFRN
COCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc21	ZINC000015943882	563012654	/nfs/dbraw/zinc/01/26/54/563012654.db2.gz	WGYPDVOOHIIFKU-HOTGVXAUSA-N	0	0	453.561	2.072	3	30		JEEFRN
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(Br)cc1	ZINC000026376586	563026303	/nfs/dbraw/zinc/02/63/03/563026303.db2.gz	PLGMXUTUUPGPHY-LLVKDONJSA-N	0	0	458.290	2.442	1	30		JEEFRN
CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1	ZINC000026674245	563033479	/nfs/dbraw/zinc/03/34/79/563033479.db2.gz	OAPDNGRPTWKHJJ-AZGAKELHSA-N	0	0	483.572	2.205	1	30		JEEFRN
N#Cc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3[nH]c(=O)sc32)cc1	ZINC000026942996	563037768	/nfs/dbraw/zinc/03/77/68/563037768.db2.gz	YNXZDSKIECUJBN-UHFFFAOYSA-N	0	0	489.619	2.363	1	30		JEEFRN
CCCCCC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027639691	563048004	/nfs/dbraw/zinc/04/80/04/563048004.db2.gz	NTQOBLPQKXJXCZ-JWXHXBNGSA-N	0	0	480.554	2.227	1	30		JEEFRN
Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000028471897	563065398	/nfs/dbraw/zinc/06/53/98/563065398.db2.gz	MVPVFNYLHBJBHV-XLIONFOSSA-N	0	0	466.531	2.369	1	30		JEEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(/C=N/O)o4)CC3)c(F)c2)C(=O)O1	ZINC000028526206	563067827	/nfs/dbraw/zinc/06/78/27/563067827.db2.gz	KGCZTNVGPRKNEH-BPDXMKQKSA-N	0	0	459.478	2.010	1	30		JEEFRN
O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2cc(N3CCOCC3)nc3ccccc23)cc1	ZINC000028821964	563080858	/nfs/dbraw/zinc/08/08/58/563080858.db2.gz	ZVPKXROCOKUPBT-LADGPHEKSA-N	0	0	490.560	2.303	1	30		JEEFRN
C#CCN1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	ZINC000029130116	563096847	/nfs/dbraw/zinc/09/68/47/563096847.db2.gz	SIICAQVADMFEDB-LADGPHEKSA-N	0	0	458.518	2.291	1	30		JEEFRN
NC(=NC(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NC[C@H](O)CO	ZINC000029129890	563096908	/nfs/dbraw/zinc/09/69/08/563096908.db2.gz	MEUINWBCISNLQC-IMBGCFGXSA-N	0	0	450.583	2.407	1	30		JEEFRN
C=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H](OC(C)=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	ZINC000034642963	563114312	/nfs/dbraw/zinc/11/43/12/563114312.db2.gz	SMSAHFFESNPUAJ-SAHIIEOHSA-N	0	0	450.484	2.169	1	30		JEEFRN
CON(CCCCCCCCC#CCCCCc1cccnc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000035066436	563118823	/nfs/dbraw/zinc/11/88/23/563118823.db2.gz	VHFWMJKIAPMPHF-WSGIOKLISA-N	0	0	478.630	2.192	1	30		JEEFRN
Cn1c(Cc2ccc3c(c2)OCO3)c(Cc2ccc3c(c2)OCO3)nc1/N=C1\C(=O)N(C)C(=N)N1C	ZINC000038661165	563135312	/nfs/dbraw/zinc/13/53/12/563135312.db2.gz	RZKRATQHPLTYSI-GQZUJQTPSA-N	0	0	488.504	2.428	1	30	in-vivo	JEEFRN
COC[C@H]1OC(=O)[C@]23C[C@H]2COC2=C3[C@@]1(C)C1=C(C2=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O	ZINC000039108450	563136180	/nfs/dbraw/zinc/13/61/80/563136180.db2.gz	GOWDILCPTGYXEP-VBHBZCJOSA-N	0	0	456.491	2.055	1	30		JEEFRN
COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H](C)C(=O)N[C@@H](C)C(N)=O)C2=O)cc(OC)c1O	ZINC000040893251	563153474	/nfs/dbraw/zinc/15/34/74/563153474.db2.gz	CGFQYESCYRYMQK-OVJMLGICSA-N	0	0	498.561	2.392	1	30		JEEFRN
Cc1cccc(NC(=NC(=O)c2ccno2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1	ZINC000040893518	563153551	/nfs/dbraw/zinc/15/35/51/563153551.db2.gz	LIZQUEUNDBETDJ-IBGZPJMESA-N	0	0	466.542	2.184	1	30		JEEFRN
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	ZINC000042834739	563162842	/nfs/dbraw/zinc/16/28/42/563162842.db2.gz	DMGHRMQAHYJTHX-YZYVTENCSA-N	0	0	486.605	2.466	1	30		JEEFRN
C=CCO/N=C1\c2ccncc2N(Cc2nc3ccccc3n2CCCS(C)(=O)=O)C1=O	ZINC000043059975	563165648	/nfs/dbraw/zinc/16/56/48/563165648.db2.gz	IJSVRSOWXQNXIW-NJNXFGOHSA-N	0	0	453.524	2.320	1	30		JEEFRN
CC1=C(C)[C@@H](O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	ZINC000044070119	563171631	/nfs/dbraw/zinc/17/16/31/563171631.db2.gz	IFECWTDQYRRRPG-SQRRGFRISA-N	0	0	488.621	2.402	1	30		JEEFRN
Cc1c[nH]c2ncnc(N3CCN(C(=NC#N)Nc4cccc(S(=O)(=O)NC(C)C)c4)[C@@H](C)C3)c12	ZINC000045245847	563181915	/nfs/dbraw/zinc/18/19/15/563181915.db2.gz	XDNKWMQFUPMOCW-KRWDZBQOSA-N	0	0	495.613	2.222	1	30		JEEFRN
Cc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1	ZINC000049045625	563199329	/nfs/dbraw/zinc/19/93/29/563199329.db2.gz	HBPYDCJRDHWDAE-UHFFFAOYSA-N	0	0	459.568	2.150	1	30		JEEFRN
CC(=O)O[C@H]1[C@H](O)[C@]23[C@@H](OC(=O)C(C)C)O[C@H](C[C@@H]2[C@@](C)(CC[C@H]2CCOC2=O)[C@@H]1C)C[C@]31CO1	ZINC000049878555	563204544	/nfs/dbraw/zinc/20/45/44/563204544.db2.gz	YKXXWSFZYGHRCY-GWQVGLGVSA-N	0	0	494.581	2.368	1	30		JEEFRN
COC(=O)[C@H](N[P@](=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccccc1)C(C)C	ZINC000058591645	563208180	/nfs/dbraw/zinc/20/81/80/563208180.db2.gz	PTFLVQGVSNPJEK-HIYCPTLRSA-N	0	0	460.420	2.003	1	30		JEEFRN
CC(=O)OCC(=O)[C@@]12ON(C)C[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	ZINC000058623326	563208530	/nfs/dbraw/zinc/20/85/30/563208530.db2.gz	OQIRGIUUNKPIBL-HXFNFNHQSA-N	0	0	461.530	2.331	1	30		JEEFRN
C[C@@H]1C[C@@H]([C@@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C	ZINC000118936963	571845967	/nfs/dbraw/zinc/84/59/67/571845967.db2.gz	CZKZWDJWVZTWCF-MJQJVXPWSA-N	0	0	488.621	2.402	1	30	endogenous,in-man	JEEFRN
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O	ZINC000255257758	717171625	/nfs/dbraw/zinc/17/16/25/717171625.db2.gz	PAPFNCSFPKDFRE-HYUJHOPRSA-N	0	0	485.618	2.320	1	30		JEEFRN
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1C[C@@]3(O)OC[C@]1(C)C(=C3C)[C@@H](OC(C)=O)[C@@H]2OC(C)=O	ZINC000029336733	291466272	/nfs/dbraw/zinc/46/62/72/291466272.db2.gz	OFABTNFZWMLARJ-FDRWJUCOSA-N	0	0	492.565	2.190	1	30	biogenic,in-vitro	JEEFRN
C[C@@]12C(=O)C[C@H]([C@]3(C)CCC(=O)O3)[C@@]1(C)[C@H](O)C(=O)C1=C2[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]12C	ZINC000474609064	560036019	/nfs/dbraw/zinc/03/60/19/560036019.db2.gz	OCCKLFZPYIWUFJ-WBLDVHJPSA-N	0	0	474.594	2.492	1	30		JEEFRN
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@]3(C)O[C@@]3([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	ZINC000095918908	560054826	/nfs/dbraw/zinc/05/48/26/560054826.db2.gz	ADGXUPJIZKJROL-PZJULMBASA-N	0	0	492.565	2.271	1	30	biogenic,in-vitro	JEEFRN
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C(\CO)[C@@H](O)CC=C(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C	ZINC000038322003	560086227	/nfs/dbraw/zinc/08/62/27/560086227.db2.gz	LCNWHWQWDCQBSE-DNDXFYBPSA-N	0	0	492.565	2.343	1	30	biogenic,in-vitro	JEEFRN
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccs3)C[C@@H]2C(=O)NO)cc1	ZINC000011687898	562957478	/nfs/dbraw/zinc/95/74/78/562957478.db2.gz	VCKCQHDSLLCTDH-LJQANCHMSA-N	0	0	487.559	2.482	1	30		JEEFRN
COc1cc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3(=O)=O)cc(OC)c1	ZINC000013518159	562970669	/nfs/dbraw/zinc/97/06/69/562970669.db2.gz	YHQKAILNGYAYKF-OAQYLSRUSA-N	0	0	479.555	2.229	1	30		JEEFRN
CC(C)(C)NC(=O)[C@@H](c1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1	ZINC000013556899	562973892	/nfs/dbraw/zinc/97/38/92/562973892.db2.gz	UTVKWFNGXGAJBU-SLFFLAALSA-N	0	0	484.578	2.419	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(=O)NCCC)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000013756835	562988689	/nfs/dbraw/zinc/98/86/89/562988689.db2.gz	MFZGSDFJDLJWIE-PNUNPAGSSA-N	0	0	453.576	2.093	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](OC(=O)NCC(C)C)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000013756838	562988713	/nfs/dbraw/zinc/98/87/13/562988713.db2.gz	JZKCJWMNZKVUJL-OCJTYSPUSA-N	0	0	467.603	2.339	1	30		JEEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccn1	ZINC000013776905	562991042	/nfs/dbraw/zinc/99/10/42/562991042.db2.gz	FNRRTPCWYWKARV-VGSWGCGISA-N	0	0	465.554	2.464	1	30		JEEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccc2ccccc2n1)C(=O)NO)C(C)(C)C	ZINC000013802392	562994365	/nfs/dbraw/zinc/99/43/65/562994365.db2.gz	NOJJACCRGJNXQC-HLAWJBBLSA-N	0	0	471.602	2.138	1	30		JEEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2oc(=O)ccc2c1)C(=O)NO)C(C)(C)C	ZINC000013802403	562994395	/nfs/dbraw/zinc/99/43/95/562994395.db2.gz	URGPIZFOCVNKJR-JRGCBEDISA-N	0	0	489.569	2.123	1	30		JEEFRN
CCC1(CC)C(=O)C2=C3[C@@H]1[C@H](C(=O)OC)C[C@@H](C(=O)OC)C[C@H]3[C@H]1C(=O)N(C)C(=O)[C@H]1[C@H]2C	ZINC000013829290	562999070	/nfs/dbraw/zinc/99/90/70/562999070.db2.gz	GIEAWGAWJMMFLS-OZXUTUFGSA-N	0	0	459.539	2.157	1	30		JEEFRN
CCCCOC(=O)CNC(=O)OC/C=C/C#CC#C/C=C/COC(=O)NCC(=O)OCCCC	ZINC000017214358	563013816	/nfs/dbraw/zinc/01/38/16/563013816.db2.gz	NYIVGZALFOUTHT-PHEQNACWSA-N	0	0	476.526	2.245	1	30		JEEFRN
C[C@@H](NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NO)c1ccccc1	ZINC000026189386	563024189	/nfs/dbraw/zinc/02/41/89/563024189.db2.gz	ZDWOBZFEGWQLPY-CXAGYDPISA-N	0	0	486.953	2.472	1	30		JEEFRN
CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NO	ZINC000026568628	563029822	/nfs/dbraw/zinc/02/98/22/563029822.db2.gz	WVJTZQMLJUHHFY-CDHQVMDDSA-N	0	0	472.498	2.469	1	30		JEEFRN
CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2cccnc2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO	ZINC000026579095	563031158	/nfs/dbraw/zinc/03/11/58/563031158.db2.gz	DOXQCKVUXMRSLL-ZCNNSNEGSA-N	0	0	491.589	2.321	1	30		JEEFRN
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(F)(F)F)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO	ZINC000026579985	563031396	/nfs/dbraw/zinc/03/13/96/563031396.db2.gz	PNLMWJPYDPWVER-KSZLIROESA-N	0	0	473.492	2.349	1	30		JEEFRN
COC(=O)c1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](CC(C)C)C(=O)NO)cc1	ZINC000027094130	563039633	/nfs/dbraw/zinc/03/96/33/563039633.db2.gz	MNSIUKHRGJOOFL-PKTZIBPZSA-N	0	0	497.592	2.417	1	30		JEEFRN
CS(=O)(=O)OC[C@H]1CN(S(C)(=O)=O)c2cc(OCc3ccccc3)c([N+](=O)[O-])cc21	ZINC000027417055	563043684	/nfs/dbraw/zinc/04/36/84/563043684.db2.gz	MTMPUZQVSLDGON-CQSZACIVSA-N	0	0	456.498	2.013	1	30		JEEFRN
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CCCCNC(=O)OC(C)(C)C	ZINC000027626507	563047452	/nfs/dbraw/zinc/04/74/52/563047452.db2.gz	MOLNVCVRILEEKE-QHAWAJNXSA-N	0	0	498.665	2.447	1	30		JEEFRN
CS(=O)(=O)N1CCC(NCc2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)CC1	ZINC000028701886	563074460	/nfs/dbraw/zinc/07/44/60/563074460.db2.gz	QDRXDXOBHKCANX-QGZVFWFLSA-N	0	0	471.624	2.313	1	30		JEEFRN
COCCCN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	ZINC000028814907	563079297	/nfs/dbraw/zinc/07/92/97/563079297.db2.gz	HQJLFRIZRABTOQ-NRFANRHFSA-N	0	0	480.594	2.345	1	30		JEEFRN
CC(=O)O[C@@H]1C2=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4CC[C@@]3(C)[C@H]1OC(C)=O)C2(C)C	ZINC000028880736	563084739	/nfs/dbraw/zinc/08/47/39/563084739.db2.gz	RECZLEBBBOUDLV-UYJKXJEYSA-N	0	0	492.565	2.273	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)[C@@H](C)CC)C2)cc1	ZINC000028951484	563087217	/nfs/dbraw/zinc/08/72/17/563087217.db2.gz	GRFJGGIFOFQTRL-JTSKRJEESA-N	0	0	450.557	2.023	1	30		JEEFRN
C#CCn1cc(C(=O)NCCCOC(=O)[C@H](C)NC(=O)OC(C)(C)C)c(=O)c2ccc(Cl)nc21	ZINC000028962289	563089115	/nfs/dbraw/zinc/08/91/15/563089115.db2.gz	HDCUXKXAESKCMD-AWEZNQCLSA-N	0	0	490.944	2.259	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(Cl)c3)cc2)[C@@H]1C(=O)NO	ZINC000028973744	563089876	/nfs/dbraw/zinc/08/98/76/563089876.db2.gz	LOQCMKWGWBMVPA-UYAOXDASSA-N	0	0	454.932	2.329	1	30		JEEFRN
N#Cc1ccc(NCC(F)(F)c2ccc(F)c(F)c2)c(F)c1CC(=O)NCCON=C(N)N	ZINC000029043618	563092056	/nfs/dbraw/zinc/09/20/56/563092056.db2.gz	HUYVUIXCTWXWHV-UHFFFAOYSA-N	0	0	470.402	2.253	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(C)c(C)c2)cc1OC	ZINC000029126363	563095172	/nfs/dbraw/zinc/09/51/72/563095172.db2.gz	DFGYMYURONTFBH-HSZRJFAPSA-N	0	0	473.595	2.120	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(C)c(C)c2)cc1OC	ZINC000029126362	563095182	/nfs/dbraw/zinc/09/51/82/563095182.db2.gz	DFGYMYURONTFBH-QHCPKHFHSA-N	0	0	473.595	2.120	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(Cl)cc2)cc1OC	ZINC000029126717	563095240	/nfs/dbraw/zinc/09/52/40/563095240.db2.gz	YUIBIBPQQZDRIJ-NRFANRHFSA-N	0	0	479.986	2.157	1	30		JEEFRN
C=C([C@@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](O)[C@H]1OC(=O)/C(C)=C\C	ZINC000035985170	563121730	/nfs/dbraw/zinc/12/17/30/563121730.db2.gz	XBFROGMXPDZSOT-ZJDFXCTGSA-N	0	0	466.571	2.359	1	30		JEEFRN
CC[C@@]1(OC(=O)C[n+]2cccc([O-])c2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	ZINC000040391545	563137847	/nfs/dbraw/zinc/13/78/47/563137847.db2.gz	IHBGKOZQRXNEOB-MHZLTWQESA-O	0	0	484.488	2.324	1	30		JEEFRN
O=S(=O)(N=C1NCCN1C(=S)SN1CCn2c(=S)snc21)c1ccccc1	ZINC000040565884	563145649	/nfs/dbraw/zinc/14/56/49/563145649.db2.gz	HEIYGKUCEKPRHJ-UHFFFAOYSA-N	0	0	458.641	2.077	1	30		JEEFRN
NC(=O)[C@@]1(Cc2ccc(OCc3cc(N4CCOCC4)nc4ccccc34)c(F)c2)C[C@@H]1C(=O)NO	ZINC000040874735	563152022	/nfs/dbraw/zinc/15/20/22/563152022.db2.gz	MCEIXJWWBPSHMV-BCHFMIIMSA-N	0	0	494.523	2.329	1	30		JEEFRN
CCCCCCCCCC(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049771379	563203519	/nfs/dbraw/zinc/20/35/19/563203519.db2.gz	OWLODFAYQTXWOW-VZKMNXCRSA-N	0	0	474.562	2.009	1	30		JEEFRN
CC(C)[C@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O	ZINC000059113693	563208800	/nfs/dbraw/zinc/20/88/00/563208800.db2.gz	VEDPEVJAYWVUSJ-FJNFOTEGSA-N	0	0	496.680	2.344	1	30		JEEFRN
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@H](C)[C@]3(C)C[C@](O)(c4ccoc4)O[C@@]31CCC(=O)[C@]21CO1	ZINC000014773528	560226150	/nfs/dbraw/zinc/22/61/50/560226150.db2.gz	PYYCUJGPIYOQBV-BXOUTYNNSA-N	0	0	462.495	2.243	1	30	biogenic,in-vitro	JEEFRN
C[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@@H](n2cc(F)c(=O)n(C(=O)c3ccccc3)c2=O)O1	ZINC000001623727	562921686	/nfs/dbraw/zinc/92/16/86/562921686.db2.gz	RMKMIRNINFNRJX-PEBXRYMYSA-N	0	0	464.405	2.065	1	30		JEEFRN
O=C1[C@H]2CC[C@@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1Cc1ccc2c(c1)OCO2	ZINC000008035837	562938847	/nfs/dbraw/zinc/93/88/47/562938847.db2.gz	ZLRKDOCPBUOGNT-YMMCIGPXSA-N	0	0	492.528	2.241	1	30		JEEFRN
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000010450210	562957205	/nfs/dbraw/zinc/95/72/05/562957205.db2.gz	YXXIQAWIZFAIOP-ZETCQYMHSA-N	0	0	469.344	2.375	1	30		JEEFRN
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000010450209	562957242	/nfs/dbraw/zinc/95/72/42/562957242.db2.gz	YXXIQAWIZFAIOP-SSDOTTSWSA-N	0	0	469.344	2.375	1	30		JEEFRN
O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1	ZINC000013797748	562993423	/nfs/dbraw/zinc/99/34/23/562993423.db2.gz	BAAHKTZFKMCWLC-GOSISDBHSA-N	0	0	478.573	2.202	1	30		JEEFRN
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2ccc[nH]c2=O)c2ccccc2)CC1	ZINC000013833291	563000356	/nfs/dbraw/zinc/00/03/56/563000356.db2.gz	JTDXUFVQNLHQCS-BJKOFHAPSA-N	0	0	484.560	2.349	1	30		JEEFRN
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](c2ccccc2)N2CCCS2(=O)=O)CC1	ZINC000013833323	563000405	/nfs/dbraw/zinc/00/04/05/563000405.db2.gz	NRSIOWHLRMWLDB-XZOQPEGZSA-N	0	0	467.595	2.266	1	30		JEEFRN
COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCS(=O)(=O)Cc2ccccc2)C(=O)NO)cc1	ZINC000013863992	563003703	/nfs/dbraw/zinc/00/37/03/563003703.db2.gz	NKRKWSFHPLAZOP-NRFANRHFSA-N	0	0	498.623	2.221	1	30		JEEFRN
COc1ccc(S(=O)(=O)N(C)[C@H](CCCNC(=O)Nc2ccccc2Cl)C(=O)NO)cc1	ZINC000026180267	563023769	/nfs/dbraw/zinc/02/37/69/563023769.db2.gz	LIYZZUMGVCYMMI-GOSISDBHSA-N	0	0	484.962	2.445	1	30		JEEFRN
COc1cccc(OC2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3C(=O)NO)CC2)c1	ZINC000026499849	563029030	/nfs/dbraw/zinc/02/90/30/563029030.db2.gz	NICYWIBCSYQDRP-UHFFFAOYSA-N	0	0	466.512	2.064	1	30		JEEFRN
Cc1ccc(S(=O)(=O)N[C@H](CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C(=O)NO)cc1	ZINC000026645388	563031767	/nfs/dbraw/zinc/03/17/67/563031767.db2.gz	RWNXWLHJCHZBET-OAQYLSRUSA-N	0	0	490.559	2.414	1	30		JEEFRN
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCc1ccc(O)cc1	ZINC000027092469	563039607	/nfs/dbraw/zinc/03/96/07/563039607.db2.gz	JUFXBRBJBRYADB-YADHBBJMSA-N	0	0	455.555	2.336	1	30		JEEFRN
COC(=O)c1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)C(=O)NO)cc1	ZINC000027094139	563039745	/nfs/dbraw/zinc/03/97/45/563039745.db2.gz	MNSIUKHRGJOOFL-GOTSBHOMSA-N	0	0	497.592	2.417	1	30		JEEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)N2CCCC2)c1	ZINC000027523123	563045193	/nfs/dbraw/zinc/04/51/93/563045193.db2.gz	YBZDFWNYUGEHPT-ZRBLBEILSA-N	0	0	491.592	2.033	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CC)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027550996	563046015	/nfs/dbraw/zinc/04/60/15/563046015.db2.gz	ZMTSUUYUZMANHN-VZRSWFQHSA-N	0	0	466.571	2.481	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC(=O)N(CC)CC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027554156	563046186	/nfs/dbraw/zinc/04/61/86/563046186.db2.gz	BRHTYEOITIFBDA-KESMYWLLSA-N	0	0	467.603	2.435	1	30		JEEFRN
O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2c(Cl)cccc2Cl)cc1	ZINC000028382749	563062995	/nfs/dbraw/zinc/06/29/95/563062995.db2.gz	JITKRVBMGWVILD-IEBWSBKVSA-N	0	0	476.334	2.372	1	30		JEEFRN
Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1	ZINC000028394199	563063815	/nfs/dbraw/zinc/06/38/15/563063815.db2.gz	UTAGRFZAWOLQHO-PZJWPPBQSA-N	0	0	452.504	2.123	1	30		JEEFRN
CCc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000028471970	563065504	/nfs/dbraw/zinc/06/55/04/563065504.db2.gz	ZMDMPUVIZFSSCM-NQIIRXRSSA-N	0	0	462.568	2.484	1	30		JEEFRN
COC(=O)N1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	ZINC000028821956	563080892	/nfs/dbraw/zinc/08/08/92/563080892.db2.gz	ZASAXMMLZWOHBG-RBBKRZOGSA-N	0	0	462.506	2.436	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)c3ccccc3)C2)cc1	ZINC000028951487	563087178	/nfs/dbraw/zinc/08/71/78/563087178.db2.gz	JQJWNYAMOJOHCE-DEOSSOPVSA-N	0	0	470.547	2.290	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)[C@@H]1C(=O)NO	ZINC000028973818	563089938	/nfs/dbraw/zinc/08/99/38/563089938.db2.gz	VXAWAFRITDQICI-FYYLOGMGSA-N	0	0	471.535	2.223	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cncc4ccccc43)cc2)[C@H]1C(=O)NO	ZINC000028973814	563089954	/nfs/dbraw/zinc/08/99/54/563089954.db2.gz	CUTIXFUHGAXDES-JTHBVZDNSA-N	0	0	471.535	2.223	1	30		JEEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(CCC)cc2)cc1OC	ZINC000029126489	563095189	/nfs/dbraw/zinc/09/51/89/563095189.db2.gz	UUDGNPGBFMVENV-DEOSSOPVSA-N	0	0	487.622	2.456	1	30		JEEFRN
N#CNC1=N[C@@H](N)C(c2nc3ccccc3[nH]2)=C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)N1	ZINC000031829880	563108523	/nfs/dbraw/zinc/10/85/23/563108523.db2.gz	LENAIKAXGUSZFD-HXUWFJFHSA-N	0	0	459.470	2.306	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3)CC2)cc1	ZINC000034801890	563115892	/nfs/dbraw/zinc/11/58/92/563115892.db2.gz	HNEDFPGSHTUVKZ-UHFFFAOYSA-N	0	0	470.547	2.290	1	30		JEEFRN
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccnc2)c1	ZINC000035049830	563118477	/nfs/dbraw/zinc/11/84/77/563118477.db2.gz	HHHWPALCYVETOE-UHFFFAOYSA-N	0	0	490.593	2.318	1	30		JEEFRN
COc1cccc(S(=O)(=O)N=C2NCCN2C(=S)SN2CCn3c(=S)snc32)c1	ZINC000040566166	563145757	/nfs/dbraw/zinc/14/57/57/563145757.db2.gz	QLBZXUCFNVCARB-UHFFFAOYSA-N	0	0	488.667	2.086	1	30		JEEFRN
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1F	ZINC000040916706	563155695	/nfs/dbraw/zinc/15/56/95/563155695.db2.gz	HXAHMXYAYHWWRI-ZCTWNQIISA-N	0	0	485.943	2.430	1	30		JEEFRN
CC(=O)O[C@@H]1C[C@H]([C@]2(C)CO2)[C@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]13O[C@H]23	ZINC000043799809	563171176	/nfs/dbraw/zinc/17/11/76/563171176.db2.gz	FXDXTJXKPXLNSW-PAFKPGSOSA-N	0	0	476.478	2.216	1	30		JEEFRN
C[C@@]12C[C@@H](OC(=O)[C@]1(C)O)[C@H]([C@@]1(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]31C)C2	ZINC000044070105	563171608	/nfs/dbraw/zinc/17/16/08/563171608.db2.gz	FKQUQCYOBZEPTK-GARHYCACSA-N	0	0	486.605	2.300	1	30		JEEFRN
Cc1cc2cc(NC(=NS(C)(=O)=O)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1	ZINC000045318654	563187717	/nfs/dbraw/zinc/18/77/17/563187717.db2.gz	TZESIOICLNCLGQ-IBGZPJMESA-N	0	0	489.598	2.062	1	30		JEEFRN
CCCCCCCCCC(=O)Nc1nn(C)c2ncnc3c2c1cn3[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049771378	563203499	/nfs/dbraw/zinc/20/34/99/563203499.db2.gz	OWLODFAYQTXWOW-ALIIGJLFSA-N	0	0	474.562	2.009	1	30		JEEFRN
CC(C)[N@+]1([O-])C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12	ZINC000299811080	717180550	/nfs/dbraw/zinc/18/05/50/717180550.db2.gz	VGHMTVPITNSETO-SEOIJSKQSA-N	0	0	465.384	2.020	1	30		JEEFRN
COc1ccc(OC2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3C(=O)NO)CC2)cc1	ZINC000000589984	562918113	/nfs/dbraw/zinc/91/81/13/562918113.db2.gz	DLQDIVPCTCJXSZ-UHFFFAOYSA-N	0	0	466.512	2.064	1	30		JEEFRN
O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1	ZINC000013441642	562963414	/nfs/dbraw/zinc/96/34/14/562963414.db2.gz	TVRQFUFQUOUOJG-RDTXWAMCSA-N	0	0	474.457	2.304	1	30		JEEFRN
CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1	ZINC000013556889	562973821	/nfs/dbraw/zinc/97/38/21/562973821.db2.gz	QJKJEQWYVVRJOC-PCCBWWKXSA-N	0	0	498.605	2.289	1	30		JEEFRN
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1	ZINC000013863162	563003238	/nfs/dbraw/zinc/00/32/38/563003238.db2.gz	MIAKGRHWWFOBOU-JTQLQIEISA-N	0	0	458.836	2.241	1	30		JEEFRN
Cn1cncc1C#CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C	ZINC000026674636	563033504	/nfs/dbraw/zinc/03/35/04/563033504.db2.gz	APVUWJKYMAYUNC-YADHBBJMSA-N	0	0	479.581	2.015	1	30		JEEFRN
CS(=O)(=O)CC[C@@H](C=O)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1	ZINC000026735235	563034412	/nfs/dbraw/zinc/03/44/12/563034412.db2.gz	OSIGLTLSRHCOML-SFTDATJTSA-N	0	0	460.552	2.033	1	30		JEEFRN
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1c(c(/C=N/OC(C)(C)C)c2ccccc2[n+]1[O-])C3	ZINC000026985276	563038680	/nfs/dbraw/zinc/03/86/80/563038680.db2.gz	WBGQKUPJWSIMNF-OPTOVBNMSA-N	0	0	463.490	2.467	1	30		JEEFRN
O=C(NCc1csc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NO)c1)c1ccccc1	ZINC000027520607	563044884	/nfs/dbraw/zinc/04/48/84/563044884.db2.gz	IMRWXXAPWNPDGA-IBGZPJMESA-N	0	0	471.560	2.299	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)N(CC)CC)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027554154	563046199	/nfs/dbraw/zinc/04/61/99/563046199.db2.gz	BRHTYEOITIFBDA-GICFDWMXSA-N	0	0	467.603	2.435	1	30		JEEFRN
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CC)C(=O)OCC)cc1	ZINC000028105214	563056229	/nfs/dbraw/zinc/05/62/29/563056229.db2.gz	STEJKEAVRXCKGZ-HXUWFJFHSA-N	0	0	461.522	2.217	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cccc(Cl)c3)cc2)[C@H]1C(=O)NO	ZINC000028392645	563063704	/nfs/dbraw/zinc/06/37/04/563063704.db2.gz	LOQCMKWGWBMVPA-AZUAARDMSA-N	0	0	454.932	2.329	1	30		JEEFRN
C=C1[C@H]2C[C@@H]3C[C@H](O)C(C)=C([C@@H]3C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1O	ZINC000028709990	563076061	/nfs/dbraw/zinc/07/60/61/563076061.db2.gz	AKQSOXRRYBBVOJ-TZIDSIHWSA-N	0	0	464.555	2.462	1	30		JEEFRN
COCCCN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	ZINC000028814909	563079262	/nfs/dbraw/zinc/07/92/62/563079262.db2.gz	HQJLFRIZRABTOQ-OAQYLSRUSA-N	0	0	480.594	2.345	1	30		JEEFRN
CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1	ZINC000028861972	563083184	/nfs/dbraw/zinc/08/31/84/563083184.db2.gz	RXFCFGLSOUOCEA-UHFFFAOYSA-N	0	0	465.572	2.418	1	30	in-vivo	JEEFRN
C#CCn1cc(C(=O)NCCCOC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c(=O)c2ccc(C)nc21	ZINC000028962294	563089113	/nfs/dbraw/zinc/08/91/13/563089113.db2.gz	WVAFVHUUIWTQSY-HXUWFJFHSA-N	0	0	496.564	2.401	1	30		JEEFRN
Cc1c(F)cccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@H]2C(=O)NO)cc1	ZINC000028973769	563089856	/nfs/dbraw/zinc/08/98/56/563089856.db2.gz	NOBVVTLEQRHRBY-TZIWHRDSSA-N	0	0	452.504	2.123	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)[C@@H]1C(=O)NO	ZINC000028973737	563089873	/nfs/dbraw/zinc/08/98/73/563089873.db2.gz	NIBQFPHLKYOWJP-UYAOXDASSA-N	0	0	454.932	2.329	1	30		JEEFRN
COc1ccc(S(=O)(=O)N2CCN(CC#Cc3cnc(C#N)nc3NCC(C)(C)C)CC2)cc1	ZINC000029051160	563093001	/nfs/dbraw/zinc/09/30/01/563093001.db2.gz	DCWYTBBRZRBYAZ-UHFFFAOYSA-N	0	0	482.610	2.173	1	30		JEEFRN
COC(=O)N1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	ZINC000029129184	563096674	/nfs/dbraw/zinc/09/66/74/563096674.db2.gz	TTZQPUPTVJAEIJ-RBBKRZOGSA-N	0	0	478.505	2.424	1	30		JEEFRN
CCCCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)[C@H](O)CS	ZINC000034801640	563115522	/nfs/dbraw/zinc/11/55/22/563115522.db2.gz	UXIXVZBLORSHJF-PCCBWWKXSA-N	0	0	459.697	2.233	1	30		JEEFRN
CON(CCCCCCCCCCC#CCCc1cccnc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000035066432	563118727	/nfs/dbraw/zinc/11/87/27/563118727.db2.gz	MOBUBNOVPKQFNY-WSGIOKLISA-N	0	0	478.630	2.192	1	30		JEEFRN
C=C([C@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)[C@@H](O)[C@H]1OC(=O)/C(C)=C\C	ZINC000035985171	563121713	/nfs/dbraw/zinc/12/17/13/563121713.db2.gz	XBFROGMXPDZSOT-ZQTUWLNFSA-N	0	0	466.571	2.359	1	30		JEEFRN
CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1ccccc1)[NH2+]C[C@@H](N)CS	ZINC000036330325	563125899	/nfs/dbraw/zinc/12/58/99/563125899.db2.gz	KHPPZVJYPAXFML-AYWYSENESA-N	0	0	484.732	2.073	1	30		JEEFRN
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)C[S+](C)C)C(=O)[O-]	ZINC000038309966	563133804	/nfs/dbraw/zinc/13/38/04/563133804.db2.gz	UFMGDTBLLCFWNM-SNRMKQJTSA-O	0	0	453.581	2.124	1	30		JEEFRN
CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CC[C@H](O)N1C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	ZINC000040763429	563148082	/nfs/dbraw/zinc/14/80/82/563148082.db2.gz	KKLQUHUCUPJEJN-CXTHYWKRSA-N	0	0	474.579	2.239	1	30		JEEFRN
CN(CN1CCN(C)CC1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	ZINC000040933885	563157062	/nfs/dbraw/zinc/15/70/62/563157062.db2.gz	ZHPLZQUODUBTCW-GOSISDBHSA-N	0	0	450.584	2.076	1	30		JEEFRN
Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C=O)CC3)cc2)c2ccccc2n1	ZINC000040954315	563160470	/nfs/dbraw/zinc/16/04/70/563160470.db2.gz	DVAPUVGZYOTZOY-UHFFFAOYSA-N	0	0	483.546	2.392	1	30		JEEFRN
CC1=C(C)[C@H]2C(=O)[C@@H](C)[C@]3(O)CC[C@H]4[C@@H]5C[C@@H](O)[C@@]6(O)CC=CC(=O)[C@]6(C)[C@H]5C[C@@]2(OC1=O)[C@@]43C	ZINC000042803434	563162769	/nfs/dbraw/zinc/16/27/69/563162769.db2.gz	YMNXFTUYIKXAPW-UGAJVUOVSA-N	0	0	484.589	2.268	1	30		JEEFRN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC#Cc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3C#CCC2)cc1	ZINC000044386256	563172326	/nfs/dbraw/zinc/17/23/26/563172326.db2.gz	WUZGDHOQKPUKLK-UHFFFAOYSA-N	0	0	456.392	2.209	1	30		JEEFRN
C=C(C)[C@]1(O)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(COC(=O)Cc3ccccc3)=C[C@H]2[C@H]1O	ZINC000045496391	563195683	/nfs/dbraw/zinc/19/56/83/563195683.db2.gz	VBRJCSXPHZIIKA-YCHCLRIOSA-N	0	0	482.573	2.034	1	30		JEEFRN
CNC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1	ZINC000058498681	563206651	/nfs/dbraw/zinc/20/66/51/563206651.db2.gz	FWWIXZNNVHZXIC-KEBDBYFISA-N	0	0	463.304	2.418	1	30		JEEFRN
CCNC(=O)N1C[C@]2(C)O[C@](C)(C1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12	ZINC000058603260	563208366	/nfs/dbraw/zinc/20/83/66/563208366.db2.gz	CMOVXERRZHUHFG-LOHFZDIYSA-N	0	0	450.417	2.275	1	30		JEEFRN
COC(=O)[C@H](N[P@@](=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccc(C)cc1)C(C)C	ZINC000058650055	563208581	/nfs/dbraw/zinc/20/85/81/563208581.db2.gz	YVOXBXIQQMRGSK-SUJSVXCUSA-N	0	0	474.447	2.311	1	30		JEEFRN
C[C@H]1C(=O)O[C@H]([C@@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C[C@@H]1C	ZINC000118936964	571845916	/nfs/dbraw/zinc/84/59/16/571845916.db2.gz	CZKZWDJWVZTWCF-FATXJMMXSA-N	0	0	488.621	2.402	1	30	endogenous,in-man	JEEFRN
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000044388317	291469543	/nfs/dbraw/zinc/46/95/43/291469543.db2.gz	DWKQIHQQZYILDB-DISYYVGZSA-N	0	0	492.650	2.188	1	30	biogenic,in-vitro	JEEFRN
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)CCC(=O)c3ccccc3)S(=O)(=O)[C@H]12	ZINC000003916911	562929809	/nfs/dbraw/zinc/92/98/09/562929809.db2.gz	WIJOZSVZDDLRFQ-BWAGFHJFSA-N	0	0	477.535	2.020	1	30		JEEFRN
C=C1C[C@](Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(Br)cc2)OC1=O	ZINC000005957119	562935942	/nfs/dbraw/zinc/93/59/42/562935942.db2.gz	HBPZUXCPAVPCAW-INIZCTEOSA-N	0	0	456.090	2.460	1	30		JEEFRN
COC(=O)[C@@]1(Cc2ccccc2)[C@@H]2C(=CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1	ZINC000008607677	562946992	/nfs/dbraw/zinc/94/69/92/562946992.db2.gz	NOFMWORTXYSFEE-ATEJDMMGSA-N	0	0	488.540	2.086	3	30		JEEFRN
CN(C)c1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C#N)CCC2	ZINC000013588572	562977599	/nfs/dbraw/zinc/97/75/99/562977599.db2.gz	XFSXUKMVZRPFEB-UHFFFAOYSA-N	0	0	460.581	2.448	1	30		JEEFRN
C=CCNC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)O[C@@](C)(C=C)CC(=O)[C@]2(O)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12	ZINC000013756853	562988830	/nfs/dbraw/zinc/98/88/30/562988830.db2.gz	HHDUOSGLNRNKOV-VYHDIKPLSA-N	0	0	493.597	2.440	1	30		JEEFRN
O=C(NCc1csc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1)c1ccccc1	ZINC000013797765	562993429	/nfs/dbraw/zinc/99/34/29/562993429.db2.gz	IMRWXXAPWNPDGA-LJQANCHMSA-N	0	0	471.560	2.299	1	30		JEEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc21)C(=O)NO)C(C)(C)C	ZINC000013802388	562994414	/nfs/dbraw/zinc/99/44/14/562994414.db2.gz	DJQJEICJRBFEOV-HLAWJBBLSA-N	0	0	471.602	2.138	1	30		JEEFRN
CCC1(CC)C(=O)C2=C3[C@@H]1[C@H](C(=O)OC)C[C@H](C(=O)OC)C[C@H]3[C@H]1C(=O)N(C)C(=O)[C@H]1[C@H]2C	ZINC000013829294	562999115	/nfs/dbraw/zinc/99/91/15/562999115.db2.gz	GIEAWGAWJMMFLS-GIQZVGIOSA-N	0	0	459.539	2.157	1	30		JEEFRN
COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCS(=O)(=O)Cc2ccccc2)C(=O)NO)cc1	ZINC000013863993	563003699	/nfs/dbraw/zinc/00/36/99/563003699.db2.gz	NKRKWSFHPLAZOP-OAQYLSRUSA-N	0	0	498.623	2.221	1	30		JEEFRN
C=CC(C)(C)[C@@]1(C[C@@H]2NC(=O)[C@@]3(O)CCCN3C2=O)c2ccc3c(c2NC1=O)C=CC(C)(C)O3	ZINC000014615684	563006083	/nfs/dbraw/zinc/00/60/83/563006083.db2.gz	GRGBTCMGCXJTOO-ODKGLIOUSA-N	0	0	465.550	2.472	1	30		JEEFRN
CS(=O)(=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1	ZINC000014971100	563009753	/nfs/dbraw/zinc/00/97/53/563009753.db2.gz	QHDGGHMKRWZOAZ-STQMWFEESA-N	0	0	468.295	2.228	1	30		JEEFRN
COCCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc21	ZINC000015943880	563012656	/nfs/dbraw/zinc/01/26/56/563012656.db2.gz	WGYPDVOOHIIFKU-HZPDHXFCSA-N	0	0	453.561	2.072	3	30		JEEFRN
COc1ccc(NC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)cc1S(=O)(=O)N1CCOCC1	ZINC000016043721	563012799	/nfs/dbraw/zinc/01/27/99/563012799.db2.gz	SZWDERRTLSIFFU-XBXARRHUSA-N	0	0	487.534	2.279	3	30		JEEFRN
N#CCCCCC12c3c(O)n(-c4ccccc4)c(O)c3ON1Oc1c(O)n(-c3ccccc3)c(O)c12	ZINC000018066914	563014416	/nfs/dbraw/zinc/01/44/16/563014416.db2.gz	UPTACKWVJNZJIM-CGXNFDGLSA-N	0	0	486.484	2.118	1	30		JEEFRN
CSCC[C@H](NC(=O)[C@@H](CC[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)Cc1ccccc1)C(=O)[O-]	ZINC000026666025	563032999	/nfs/dbraw/zinc/03/29/99/563032999.db2.gz	GVGGCDOKAJYANR-HAGHYFMRSA-N	0	0	483.700	2.346	1	30		JEEFRN
COc1ccc(S(=O)(=O)N2CC(C)(C)[C@H]([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1	ZINC000026829201	563036178	/nfs/dbraw/zinc/03/61/78/563036178.db2.gz	ZPNXAVJYHSAOKF-XUVXKRRUSA-N	0	0	480.608	2.369	1	30		JEEFRN
CS(=O)(=O)OC[C@@H]1CN(S(C)(=O)=O)c2cc(OCc3ccccc3)c([N+](=O)[O-])cc21	ZINC000027417051	563043677	/nfs/dbraw/zinc/04/36/77/563043677.db2.gz	MTMPUZQVSLDGON-AWEZNQCLSA-N	0	0	456.498	2.013	1	30		JEEFRN
COc1ccc(CN=C(NC#N)Nc2c([N+](=O)[O-])ccc3c2C[C@H](O)[C@@](C)(C(OC)OC)O3)cc1	ZINC000027427837	563044028	/nfs/dbraw/zinc/04/40/28/563044028.db2.gz	YXLSYODZSMWKLF-CVDCTZTESA-N	0	0	485.497	2.125	1	30		JEEFRN
C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)[C@H]1C(=O)NO	ZINC000028383143	563063035	/nfs/dbraw/zinc/06/30/35/563063035.db2.gz	NIBQFPHLKYOWJP-AZUAARDMSA-N	0	0	454.932	2.329	1	30		JEEFRN
Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000028472506	563065517	/nfs/dbraw/zinc/06/55/17/563065517.db2.gz	LOMOBWUKCBVLNJ-XLIONFOSSA-N	0	0	466.531	2.369	1	30		JEEFRN
CS(=O)(=O)Nc1cccc(Nc2c(C#N)cnc3cnc(NCCN4CCOCC4)cc32)c1	ZINC000028827278	563083015	/nfs/dbraw/zinc/08/30/15/563083015.db2.gz	GJPXENMSMOWYMA-UHFFFAOYSA-N	0	0	467.555	2.361	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)[C@H](C)CC)C2)cc1	ZINC000028951482	563087163	/nfs/dbraw/zinc/08/71/63/563087163.db2.gz	GRFJGGIFOFQTRL-VGSWGCGISA-N	0	0	450.557	2.023	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)OCC(C)C)C2)cc1	ZINC000028951470	563087210	/nfs/dbraw/zinc/08/72/10/563087210.db2.gz	AGMWQNDXCWDRDZ-QFIPXVFZSA-N	0	0	466.556	2.243	1	30		JEEFRN
O=C(C[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CCCCC1	ZINC000034481032	563113609	/nfs/dbraw/zinc/11/36/09/563113609.db2.gz	SPGSQKKTHWOODB-BVSLBCMMSA-N	0	0	456.587	2.276	1	30		JEEFRN
Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nncs2)c1)C(=O)NCC#N	ZINC000043013215	563164278	/nfs/dbraw/zinc/16/42/78/563164278.db2.gz	ACGFKLACOBPYKQ-INIZCTEOSA-N	0	0	451.556	2.217	1	30		JEEFRN
CCCCCCCCCCCCNc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2c(=O)[nH]1	ZINC000043397015	563169717	/nfs/dbraw/zinc/16/97/17/563169717.db2.gz	VTARHZUIIBJJIL-RCCFBDPRSA-N	0	0	463.579	2.453	1	30		JEEFRN
CC1=C(C)[C@H](O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	ZINC000044070116	563171623	/nfs/dbraw/zinc/17/16/23/563171623.db2.gz	IFECWTDQYRRRPG-HXQWNGRISA-N	0	0	488.621	2.402	1	30		JEEFRN
C[C@@H]1C[C@H]([C@@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C	ZINC000118936961	571845910	/nfs/dbraw/zinc/84/59/10/571845910.db2.gz	CZKZWDJWVZTWCF-UDEXTKKZSA-N	0	0	488.621	2.402	1	30	endogenous,in-man	JEEFRN
CCOC(=S)NCc1ccc(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1	ZINC000038515825	574414411	/nfs/dbraw/zinc/41/44/11/574414411.db2.gz	WYFYRQBBNVSDHV-CDEOHPBMSA-N	0	0	483.539	2.428	1	30	endogenous,in-man	JEEFRN
C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]12COC(=O)[C@]3(O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000095914738	291466566	/nfs/dbraw/zinc/46/65/66/291466566.db2.gz	XRSOCYVQCVMDLO-ATAQONTKSA-N	0	0	490.549	2.088	1	30	biogenic,in-vitro	JEEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@]1(O)O[C@@H](C[C@@H]1C)C[C@@](C)(O)[C@H]2OC(=O)[C@@H](C)CC	ZINC000095911290	560058296	/nfs/dbraw/zinc/05/82/96/560058296.db2.gz	LYSXXZROYWKWEQ-PRPBCXSMSA-N	0	0	480.554	2.188	1	30	biogenic,in-vitro	JEEFRN
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1C[C@@]3(O)OC[C@]1(C)C(=C3C)[C@@H](OC(C)=O)[C@H]2OC(C)=O	ZINC000038321992	560086208	/nfs/dbraw/zinc/08/62/08/560086208.db2.gz	OFABTNFZWMLARJ-WFBRWBFOSA-N	0	0	492.565	2.190	1	30	biogenic,in-vitro	JEEFRN
Cn1cc(C2=C(c3cn(CCCNC(N)=N[N+](=O)[O-])c4ccccc34)C(=O)NC2=O)c2ccccc21	ZINC000003934166	562930167	/nfs/dbraw/zinc/93/01/67/562930167.db2.gz	QWOYFIJNWGMAQA-UHFFFAOYSA-N	0	0	485.504	2.186	1	30		JEEFRN
NNC(=S)NNC(C(=O)Nc1ccc(Cl)c(Cl)c1)=C([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	ZINC000005834707	562935228	/nfs/dbraw/zinc/93/52/28/562935228.db2.gz	HBURQZBWTNGUJE-OCMBQMTBSA-N	0	0	497.320	2.183	1	30		JEEFRN
C/C(CCN1CCCCc2nc(C)c(C)cc21)=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	ZINC000008035667	562938766	/nfs/dbraw/zinc/93/87/66/562938766.db2.gz	QDXHNMWBUFKVKV-NKAYJWGISA-N	0	0	463.575	2.222	1	30		JEEFRN
COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)[C@@H](C(=O)NO)C1	ZINC000013441656	562963424	/nfs/dbraw/zinc/96/34/24/562963424.db2.gz	LDMWZYZAAZFUTC-FZKQIMNGSA-N	0	0	452.460	2.066	1	30		JEEFRN
O=C(NO)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1	ZINC000013441638	562963427	/nfs/dbraw/zinc/96/34/27/562963427.db2.gz	DLEQDRFQHDSZFK-CRAIPNDOSA-N	0	0	474.457	2.304	1	30		JEEFRN
O=C(Nc1cccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1)c1ccccc1O	ZINC000013797731	562993441	/nfs/dbraw/zinc/99/34/41/562993441.db2.gz	JROHDXNIWULULC-HXUWFJFHSA-N	0	0	467.503	2.266	1	30		JEEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)NO)C(C)(C)C	ZINC000013802382	562994341	/nfs/dbraw/zinc/99/43/41/562994341.db2.gz	KRYUMKRXIOHIFV-QHAWAJNXSA-N	0	0	484.597	2.383	1	30		JEEFRN
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(CCc3ccccn3)C=C2C1=O	ZINC000013816995	562996618	/nfs/dbraw/zinc/99/66/18/562996618.db2.gz	WHFJXHKETRMVFW-RUZDIDTESA-N	0	0	450.491	2.451	3	30		JEEFRN
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2cnccn2)c2ccccc2)CC1	ZINC000013833288	563000345	/nfs/dbraw/zinc/00/03/45/563000345.db2.gz	UROGFAVRJMAJCU-UPVQGACJSA-N	0	0	469.549	2.450	1	30		JEEFRN
C/C(=N\OCC(=O)OCC(=O)NC(=O)c1ccc(OC(F)F)cc1)c1ccc2c(c1)OCO2	ZINC000019611648	563015116	/nfs/dbraw/zinc/01/51/16/563015116.db2.gz	CNXUBFFUJZQOSA-BRJLIKDPSA-N	0	0	464.377	2.257	3	30		JEEFRN
COc1cc(C)c(S(=O)(=O)N[C@H](CCCNC(=O)N[C@H](C)c2ccccc2)C(=O)NO)c(C)c1	ZINC000026185097	563024012	/nfs/dbraw/zinc/02/40/12/563024012.db2.gz	LMJIUYWNLOZNQZ-YLJYHZDGSA-N	0	0	492.598	2.305	1	30		JEEFRN
COC(=O)c1cccc(C(=O)NO)c1N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1	ZINC000026403485	563027768	/nfs/dbraw/zinc/02/77/68/563027768.db2.gz	WUQMFARMJJXJMN-UHFFFAOYSA-N	0	0	471.491	2.391	1	30		JEEFRN
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1cn[nH]c1	ZINC000026669423	563033244	/nfs/dbraw/zinc/03/32/44/563033244.db2.gz	GGFHXICICWWOHI-RTWAWAEBSA-N	0	0	465.554	2.004	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)N(CC)CC)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027554158	563046188	/nfs/dbraw/zinc/04/61/88/563046188.db2.gz	BRHTYEOITIFBDA-DKLSXKCISA-N	0	0	467.603	2.435	1	30		JEEFRN
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000027554937	563046262	/nfs/dbraw/zinc/04/62/62/563046262.db2.gz	SBGJIFXSCSYFSC-LLVKDONJSA-N	0	0	458.290	2.442	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(=O)OCC)cc1	ZINC000028527673	563068180	/nfs/dbraw/zinc/06/81/80/563068180.db2.gz	MBMFLWAKTDIHHK-IBGZPJMESA-N	0	0	466.556	2.262	1	30		JEEFRN
CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CC[C@@H](O)N1C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	ZINC000028570092	563070605	/nfs/dbraw/zinc/07/06/05/563070605.db2.gz	KKLQUHUCUPJEJN-FXLVCCLPSA-N	0	0	474.579	2.239	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)OCC(C)C)C2)cc1	ZINC000028951468	563087192	/nfs/dbraw/zinc/08/71/92/563087192.db2.gz	AGMWQNDXCWDRDZ-JOCHJYFZSA-N	0	0	466.556	2.243	1	30		JEEFRN
NC(=NC(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NC[C@@H](O)CO	ZINC000029129888	563096841	/nfs/dbraw/zinc/09/68/41/563096841.db2.gz	MEUINWBCISNLQC-LPOHCXMGSA-N	0	0	450.583	2.407	1	30		JEEFRN
[NH3+]CCc1c2ccccc2[nH]c1NC(=O)[C@H](CC#Cc1ccccc1F)NC[P@@](=O)([O-])O	ZINC000029327033	563100503	/nfs/dbraw/zinc/10/05/03/563100503.db2.gz	CZAWQIOULAMVAY-FQEVSTJZSA-N	0	0	458.430	2.282	1	30		JEEFRN
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCOCC2)c1	ZINC000035049828	563118529	/nfs/dbraw/zinc/11/85/29/563118529.db2.gz	WXEQXKKSBXXKQJ-UHFFFAOYSA-N	0	0	497.625	2.149	1	30		JEEFRN
O=C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CSCN1S(=O)(=O)c1ccc(Br)cc1	ZINC000036287355	563125488	/nfs/dbraw/zinc/12/54/88/563125488.db2.gz	QWXNVTYKHDCWQM-SJLPKXTDSA-N	0	0	483.409	2.439	1	30		JEEFRN
C=C[C@@]1(C)CC(=O)[C@@]23O[S@@](=O)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C	ZINC000040499230	563144708	/nfs/dbraw/zinc/14/47/08/563144708.db2.gz	LSZHODVKPHPKCQ-RKVKEOSJSA-N	0	0	456.557	2.161	1	30		JEEFRN
Cc1ccc(S(=O)(=O)N=C2NCCN2C(=S)SN2CCn3c(=S)snc32)cc1	ZINC000040566742	563145761	/nfs/dbraw/zinc/14/57/61/563145761.db2.gz	UTMMGDYTYRXGIE-UHFFFAOYSA-N	0	0	472.668	2.386	1	30		JEEFRN
C/C1=C/[C@@H](C)[C@H](O)[C@@H](O)/C=C/CC/C=C/C(=O)O[C@@H]1[C@H](C)C(=O)/C=C/CC1CC(=O)NC(=O)C1	ZINC000042922678	563163778	/nfs/dbraw/zinc/16/37/78/563163778.db2.gz	WZBJCRHBCKMTQP-WULNYKMUSA-N	0	0	473.566	2.313	1	30		JEEFRN
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3c(C)noc3C)CC2)cc1	ZINC000045483995	563195285	/nfs/dbraw/zinc/19/52/85/563195285.db2.gz	BBCCMNOZBPHYAJ-UHFFFAOYSA-N	0	0	461.540	2.259	1	30		JEEFRN
O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4)CC3)cc2)CCN(C2CC2)CC1	ZINC000049046750	563199414	/nfs/dbraw/zinc/19/94/14/563199414.db2.gz	UWCWCXPWHSKCKX-UHFFFAOYSA-N	0	0	484.622	2.289	1	30		JEEFRN
CN(C)CCOc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C#N)cc2F)CC1	ZINC000053296804	563205714	/nfs/dbraw/zinc/20/57/14/563205714.db2.gz	SCUQFNPEPJLVKL-UHFFFAOYSA-N	0	0	474.558	2.004	1	30		JEEFRN
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	ZINC000058555516	563207249	/nfs/dbraw/zinc/20/72/49/563207249.db2.gz	FEBLZLNTKCEFIT-CHIVOOTASA-N	0	0	452.494	2.367	1	30		JEEFRN
C=C1C[C@@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	ZINC000100779292	574418847	/nfs/dbraw/zinc/41/88/47/574418847.db2.gz	CYHGEJACRPDZDP-ICSGAWGNSA-N	0	0	488.533	2.154	1	30	endogenous,in-man	JEEFRN
C=C1C[C@@]2(O)[C@@]3(C)CCC(=O)C(C)(C)C3C(=O)C(=O)[C@@]2(C)[C@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	ZINC000100779295	574418849	/nfs/dbraw/zinc/41/88/49/574418849.db2.gz	CYHGEJACRPDZDP-WWEQVZKXSA-N	0	0	488.533	2.154	1	30	endogenous,in-man	JEEFRN