smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)O[C@H](CC#CCS(=O)(=O)c1ccccc1)Cn1ccnc1[N+](=O)[O-]	ZINC000026579808	203784421	/nfs/dbraw/zinc/78/44/21/203784421.db2.gz	IZFIMDQAYONVFI-OAHLLOKOSA-N	0	0	391.405	1.590	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](O)[C@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000169323301	203789848	/nfs/dbraw/zinc/78/98/48/203789848.db2.gz	XJSNMNOZZVKJNO-UAAQEVHESA-N	0	0	396.480	1.130	1	30		GDEFRN
CN(C)CN1c2ccccc2C(=NN2C(=S)N=NC2c2ccncc2)C1=O	ZINC000006018569	204161153	/nfs/dbraw/zinc/16/11/53/204161153.db2.gz	FQENVSRRBAHCSO-JCMHNJIXSA-N	0	0	379.449	1.747	1	30		GDEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(C(=O)[O-])cnc2Cl)[NH2+]1	ZINC000014947588	204546094	/nfs/dbraw/zinc/54/60/94/204546094.db2.gz	PBKKSVSTEODBGF-AGIUHOORSA-N	0	0	378.816	1.447	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)[C@H](C)CC	ZINC000040411311	205064823	/nfs/dbraw/zinc/06/48/23/205064823.db2.gz	WFHINDLSACGWNX-YLLKQWFJSA-N	0	0	380.437	1.319	1	30		GDEFRN
O=C(COc1ccc2c(c1)CN[C@H](C(=O)Nc1cccc(Cl)c1)C2)NO	ZINC000045387890	205096098	/nfs/dbraw/zinc/09/60/98/205096098.db2.gz	LBJBWKZWTYXHJP-INIZCTEOSA-N	0	0	375.812	1.877	1	30		GDEFRN
O=C(CN1C(=O)[C@H](Cc2ccccc2)NC2(C1=O)C1CC3CC(C1)CC2C3)NO	ZINC000072107071	205302736	/nfs/dbraw/zinc/30/27/36/205302736.db2.gz	RZJSIRBRDNFWKZ-LHHOIKMPSA-N	0	0	397.475	1.256	1	30		GDEFRN
Cc1cn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)cc1-c1ccccc1	ZINC000084618994	205396418	/nfs/dbraw/zinc/39/64/18/205396418.db2.gz	DMGWBQQIGFGRBM-GOSISDBHSA-N	0	0	378.450	1.523	1	30		GDEFRN
C#CCCCO/N=C1\C[C@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3CC[C@@H]12	ZINC000169349384	205829893	/nfs/dbraw/zinc/82/98/93/205829893.db2.gz	CNIVQYNHMXWFBJ-HBGHOYELSA-N	0	0	390.480	1.324	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12)O3	ZINC000085690398	291104303	/nfs/dbraw/zinc/10/43/03/291104303.db2.gz	FOXMBTYSHJGTCJ-DDHLPAKMSA-N	0	0	376.405	1.606	1	30	biogenic	GDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)[C@](C)(O)[C@H](C)O)[C@@H]12	ZINC000103554497	291104322	/nfs/dbraw/zinc/10/43/22/291104322.db2.gz	ZHUKVZKTDPGGMP-URGRMVLJSA-N	0	0	380.437	1.175	1	30	biogenic,in-vitro	GDEFRN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3OC(=O)c2ccccc2)C1=O	ZINC000005501332	204136407	/nfs/dbraw/zinc/13/64/07/204136407.db2.gz	WEGRWWZXLSYSBE-ZDUSSCGKSA-N	0	0	379.372	1.974	1	30		GDEFRN
COC(=O)C1(C(=O)OC)CC2=C[C@H](CC2=O)Cc2ccccc2[C@@H]1C[N+](=O)[O-]	ZINC000008682167	204283248	/nfs/dbraw/zinc/28/32/48/204283248.db2.gz	ZHZGZHLFYVAXBH-WBMJQRKESA-N	0	0	387.388	1.841	1	30		GDEFRN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(=O)c2ccccc2)C1=O	ZINC000013215415	204484997	/nfs/dbraw/zinc/48/49/97/204484997.db2.gz	WEGRWWZXLSYSBE-CYBMUJFWSA-N	0	0	379.372	1.974	1	30		GDEFRN
Cc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1	ZINC000013808263	204514927	/nfs/dbraw/zinc/51/49/27/204514927.db2.gz	FTUOECQUSPMQQZ-UHFFFAOYSA-N	0	0	379.394	1.600	1	30		GDEFRN
C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(N(C)C)cc(O)c2C(=O)O[C@H]1C	ZINC000038477836	205035784	/nfs/dbraw/zinc/03/57/84/205035784.db2.gz	SSMOUJBHKFEDHM-HMNLTAHHSA-N	0	0	389.448	1.904	1	30		GDEFRN
O=C1N[C@]2(CSC3=C2C(=O)c2ncccc2C3=O)C(=O)N1c1ccncc1	ZINC000040423532	205064918	/nfs/dbraw/zinc/06/49/18/205064918.db2.gz	URKMVTNTRSBXHE-SFHVURJKSA-N	0	0	378.369	1.556	1	30		GDEFRN
Cc1nc2c(c(=O)n(C)c(=O)n2C)c2c1C(=O)C(Nc1ccccc1)=CC2=O	ZINC000045255970	205094269	/nfs/dbraw/zinc/09/42/69/205094269.db2.gz	VZFHAZQCMYYSPA-UHFFFAOYSA-N	0	0	376.372	1.316	1	30		GDEFRN
N#Cc1ccnn1CCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O	ZINC000072174869	205318111	/nfs/dbraw/zinc/31/81/11/205318111.db2.gz	XHLUVINIBSRVBI-KRWDZBQOSA-N	0	0	379.376	1.202	1	30		GDEFRN
COC1=C[C@@H](C)[C@@H]2C[C@@H]3O[C@@H](O)C[C@@H]4[C@@H](C)C(=O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000014613621	571715842	/nfs/dbraw/zinc/71/58/42/571715842.db2.gz	ZXEXAUWPQPJYJZ-KMOPGEKMSA-N	0	0	378.465	1.687	1	30	endogenous,in-man	GDEFRN
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CC(C)C	ZINC000027618922	204858552	/nfs/dbraw/zinc/85/85/52/204858552.db2.gz	YOAVWEGYPJRGCF-FGTMMUONSA-N	0	0	383.533	1.798	1	30		GDEFRN
Cc1ccc(Oc2ccc(N(C[C@](C)(O)C(=O)NO)S(C)(=O)=O)cc2)cc1	ZINC000029128090	204888504	/nfs/dbraw/zinc/88/85/04/204888504.db2.gz	VAYOACRDUZWWKM-SFHVURJKSA-N	0	0	394.449	1.810	1	30		GDEFRN
CC1(C)C(=O)N([C@H]2CCCN(C(N)=O)CC2)C[C@@H]1COc1ccc(C#N)cn1	ZINC000036286234	205010248	/nfs/dbraw/zinc/01/02/48/205010248.db2.gz	UKNWZRZVWPLGHS-CVEARBPZSA-N	0	0	385.468	1.750	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]1(C)[C@H](C[C@H]3O)[C@@](C)(COC(C)=O)CC[C@@H]1O	ZINC000040406465	205063369	/nfs/dbraw/zinc/06/33/69/205063369.db2.gz	SOISFJAFHWJMRU-AWQMTSQZSA-N	0	0	392.492	1.610	1	30	biogenic,in-vitro	GDEFRN
CCOCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]3(CO3)[C@@H](OC(C)=O)C[C@]12O	ZINC000072940774	205355937	/nfs/dbraw/zinc/35/59/37/205355937.db2.gz	HXMXOBXOPPGJHP-XFUTXVRSSA-N	0	0	384.425	1.304	1	30		GDEFRN
N=C(N)NN=Cc1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12	ZINC000064550065	222073999	/nfs/dbraw/zinc/07/39/99/222073999.db2.gz	HCLIXJOWAPCPFM-DJKKODMXSA-N	0	0	386.393	1.603	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H](C(=O)C3)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O	ZINC000066098366	222137082	/nfs/dbraw/zinc/13/70/82/222137082.db2.gz	FEYILEFRZKYEBR-KEWSERTLSA-N	0	0	390.476	1.817	1	30	biogenic,in-vitro	GDEFRN
C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC	ZINC000003808476	581093459	/nfs/dbraw/zinc/09/34/59/581093459.db2.gz	GKHRDWHFKKUYAX-KSZLIROESA-N	0	0	389.496	1.820	1	30		GDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@+]([O-])(CC)C[C@]4(C)CC[C@@H]2O	ZINC000255205455	717170935	/nfs/dbraw/zinc/17/09/35/717170935.db2.gz	DEMQJEXKIJFBRD-DPYLZCOVSA-N	0	0	375.509	1.804	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H](OC)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000095913877	291105454	/nfs/dbraw/zinc/10/54/54/291105454.db2.gz	ANNDQWYMQQILCQ-DZHMDXLGSA-N	0	0	376.449	1.850	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)/C(C)=C\C	ZINC000095099499	291104619	/nfs/dbraw/zinc/10/46/19/291104619.db2.gz	OJPJYACNHGFECP-OMOQDTQQSA-N	0	0	378.421	1.239	1	30	biogenic,in-vitro	GDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H]([C@@H](O)C3)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O	ZINC000095912336	291106136	/nfs/dbraw/zinc/10/61/36/291106136.db2.gz	JKJGJGDBOLVNAQ-YDXZHAJYSA-N	0	0	394.508	1.400	1	30	biogenic,in-vitro	GDEFRN
C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1	ZINC000013478729	203775829	/nfs/dbraw/zinc/77/58/29/203775829.db2.gz	ZTBAYPBTARIWTP-UWJYYQICSA-N	0	0	396.447	1.727	3	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(C)=O)C(=O)[C@H]1C(C)(C)CCC(=O)[C@]12C	ZINC000027430899	203784603	/nfs/dbraw/zinc/78/46/03/203784603.db2.gz	YMXJYAQJXFQPMV-QJAIXKHESA-N	0	0	392.448	1.546	1	30		GDEFRN
O=C(NO)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1	ZINC000003818473	204019698	/nfs/dbraw/zinc/01/96/98/204019698.db2.gz	KCRVQMUGCKXEME-MRXNPFEDSA-N	0	0	383.445	1.520	1	30		GDEFRN
CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C[C@H]3CCCO3)c2n1	ZINC000004239000	204033789	/nfs/dbraw/zinc/03/37/89/204033789.db2.gz	RDYAGBNKOBUIKB-OAHLLOKOSA-N	0	0	376.420	1.970	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@H]12	ZINC000005132486	204114474	/nfs/dbraw/zinc/11/44/74/204114474.db2.gz	JXMKTEYFXIBRKC-BXRXTLJPSA-N	0	0	376.405	1.605	1	30		GDEFRN
CC(C)C[C@@H](C(=O)NO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000049942622	205129948	/nfs/dbraw/zinc/12/99/48/205129948.db2.gz	NLPLYTWJSCOWKX-HNNXBMFYSA-N	0	0	377.441	1.227	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@]1(C)O[C@@H]1[C@@H]1O[C@@H]1C(=C)[C@H]2O	ZINC000195506976	206226023	/nfs/dbraw/zinc/22/60/23/206226023.db2.gz	RKAXEWSQYMGBAP-LKYLAWCRSA-N	0	0	376.405	1.208	1	30		GDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@@H](OC(C)=O)[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	ZINC000085509454	291106122	/nfs/dbraw/zinc/10/61/22/291106122.db2.gz	RCPNJMOECJYANN-LINBBUBPSA-N	0	0	392.492	1.767	1	30	biogenic,in-vitro	GDEFRN
CC1=C(NCc2ccco2)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H]1N[C@H]31	ZINC000029546028	204890900	/nfs/dbraw/zinc/89/09/00/204890900.db2.gz	BYKAZDXRLSYGMM-FZMZJTMJSA-N	0	0	382.376	1.146	1	30		GDEFRN
CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(C#N)cc1	ZINC000028563087	204877057	/nfs/dbraw/zinc/87/70/57/204877057.db2.gz	DXQFCYDFPUAKLB-HRCADAONSA-N	0	0	392.456	1.042	1	30		GDEFRN
O=C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1	ZINC000036287348	205010519	/nfs/dbraw/zinc/01/05/19/205010519.db2.gz	IJRMOTAUDSEILF-IEBWSBKVSA-N	0	0	386.473	1.766	1	30		GDEFRN
CNC(=O)[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000095554540	205497689	/nfs/dbraw/zinc/49/76/89/205497689.db2.gz	YSFPKBTUORHHJR-YQDIQNDHSA-N	0	0	389.492	1.103	1	30		GDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O	ZINC000040391710	206193298	/nfs/dbraw/zinc/19/32/98/206193298.db2.gz	LUIISUPYQATGOA-PTSBWHOISA-N	0	0	394.508	1.400	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)C[C@H](O)[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	ZINC000195517162	206225366	/nfs/dbraw/zinc/22/53/66/206225366.db2.gz	SVVYQGVHECGYCJ-VIZONQEPSA-N	0	0	380.437	1.175	1	30		GDEFRN
CN1CCOc2cc(S(=O)(=O)N3CCC(CCCC(=O)NO)CC3)ccc21	ZINC000073141131	536446351	/nfs/dbraw/zinc/44/63/51/536446351.db2.gz	RFGQLSUKFUVKDU-UHFFFAOYSA-N	0	0	397.497	1.592	1	30		GDEFRN
O=C(COCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)NO	ZINC000103233433	867692257	/nfs/dbraw/zinc/69/22/57/867692257.db2.gz	QFKDCGAKZLTRIH-UHFFFAOYSA-N	0	0	380.444	1.941	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)[C@@H]3O	ZINC000095919442	291105558	/nfs/dbraw/zinc/10/55/58/291105558.db2.gz	GMVIIEPIFUJTNS-YRLNXESFSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1[C@H](O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000015167332	291106132	/nfs/dbraw/zinc/10/61/32/291106132.db2.gz	LQOUGIXHQVDLBG-FIAAVLDCSA-N	0	0	392.492	1.767	1	30	biogenic,in-vitro	GDEFRN
C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1	ZINC000013478663	203775551	/nfs/dbraw/zinc/77/55/51/203775551.db2.gz	YTDDFCANVWCPRB-UZLBHIALSA-N	0	0	384.436	1.561	3	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027438278	203784663	/nfs/dbraw/zinc/78/46/63/203784663.db2.gz	JFEOACVPLVLNTI-OPAQWPPJSA-N	0	0	396.480	1.130	1	30		GDEFRN
O=C(NO)[C@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOC1	ZINC000003820956	204019175	/nfs/dbraw/zinc/01/91/75/204019175.db2.gz	YZIGEYGKVJNXSU-KRWDZBQOSA-N	0	0	396.396	1.561	1	30		GDEFRN
COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCC#N)c2=O)cc1	ZINC000004238203	204033794	/nfs/dbraw/zinc/03/37/94/204033794.db2.gz	UJWYVAMHMZLUBD-UHFFFAOYSA-N	0	0	392.419	1.612	1	30		GDEFRN
CO[C@@H]1OC(C(=O)NCCN2CCCC2)=CC2=C1C(=O)c1ccccc1C2=O	ZINC000029347870	204890568	/nfs/dbraw/zinc/89/05/68/204890568.db2.gz	YVEIJZMFJZMPCD-OAQYLSRUSA-N	0	0	382.416	1.461	1	30		GDEFRN
C#CCn1c2cc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)cc2ccc1=O	ZINC000043024172	206194544	/nfs/dbraw/zinc/19/45/44/206194544.db2.gz	MHQDVXATOAVDQM-UHFFFAOYSA-N	0	0	393.296	1.642	1	30		GDEFRN
N#Cc1csc(NC(=O)CN2C(=O)CCc3ncccc32)c1-c1nc[nH]n1	ZINC000072179072	136167391	/nfs/dbraw/zinc/16/73/91/136167391.db2.gz	ZZGXJNUHZVCAOW-UHFFFAOYSA-N	0	0	379.405	1.718	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)C[C@H](OC(=O)/C(=C\CO)CO)[C@@H]12	ZINC000103486057	518659282	/nfs/dbraw/zinc/65/92/82/518659282.db2.gz	SUXRDYUTTDFKDJ-VYKBIXEBSA-N	0	0	378.421	1.195	1	30		GDEFRN
COc1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCS3(=O)=O)cc2)cc1	ZINC000013579356	581097357	/nfs/dbraw/zinc/09/73/57/581097357.db2.gz	RNCWXNOSFWYLTA-QGZVFWFLSA-N	0	0	376.434	1.772	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)[C@@]4(C)O[C@@H]4C)[C@@H]12)O3	ZINC000085677788	291104200	/nfs/dbraw/zinc/10/42/00/291104200.db2.gz	SALPAPUCIZNSEK-VQMXOKPWSA-N	0	0	376.405	1.557	1	30	biogenic	GDEFRN
CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@]4(O)CC(CO)=C[C@@H]3[C@@H]1C2(C)C	ZINC000003874801	204020507	/nfs/dbraw/zinc/02/05/07/204020507.db2.gz	BOJKFRKNLSCGHY-PAUZFKDRSA-N	0	0	390.476	1.530	1	30		GDEFRN
C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1	ZINC000003941524	204022919	/nfs/dbraw/zinc/02/29/19/204022919.db2.gz	IWFSHKKFDSWNLZ-BWACUDIHSA-N	0	0	383.370	1.933	1	30	in-vivo	GDEFRN
CCC1=C2CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CC3CC3)OC(=O)N2C1=O	ZINC000008679844	204283349	/nfs/dbraw/zinc/28/33/49/204283349.db2.gz	HIYMNJAWBABOMC-FXFNXYOHSA-N	0	0	385.420	1.551	1	30		GDEFRN
O=C(C=Cc1ccc2c(n1)C(=O)C1=C(NCCS1(=O)=O)C2=O)c1ccccc1	ZINC000101639414	205625659	/nfs/dbraw/zinc/62/56/59/205625659.db2.gz	VMSCTWITACQLRG-VQHVLOKHSA-N	0	0	394.408	1.586	1	30		GDEFRN
Cc1c2cc(S(=O)(=O)N3CCOCC3)ccc2oc1C(=O)N(C)CCC#N	ZINC000003047661	525961102	/nfs/dbraw/zinc/96/11/02/525961102.db2.gz	JKJQBHYTEMLUKU-UHFFFAOYSA-N	0	0	391.449	1.748	3	30		GDEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCSCC[C@@H]2C(=O)NO)cc1	ZINC000028335013	581093865	/nfs/dbraw/zinc/09/38/65/581093865.db2.gz	KRUUUOUZTDKUCF-OAHLLOKOSA-N	0	0	384.479	1.090	1	30		GDEFRN
C=C1C(=O)[C@@]23[C@H](O)[C@H]1C[C@@]1(OC)OC[C@]4(CCC[C@](C)(C=O)[C@H]4C[C@H]2O)[C@H]13	ZINC000095913412	291105533	/nfs/dbraw/zinc/10/55/33/291105533.db2.gz	WGCKEVDKYAWWFQ-FSGNFSFESA-N	0	0	376.449	1.238	1	30	biogenic,in-vitro	GDEFRN
COc1cc2c(cc1OCCCOS(C)(=O)=O)N=C[C@@H]1CCCN1C2=O	ZINC000006483914	204179739	/nfs/dbraw/zinc/17/97/39/204179739.db2.gz	ONUWKIHUDIFIBM-LBPRGKRZSA-N	0	0	382.438	1.761	1	30		GDEFRN
NC(=[NH2+])NCCC[C@H](NC(=O)c1c2ccccc2nc2ccccc21)C(=O)[O-]	ZINC000006583646	204185226	/nfs/dbraw/zinc/18/52/26/204185226.db2.gz	HEBPAPMKVPCMJW-INIZCTEOSA-N	0	0	379.420	1.625	1	30		GDEFRN
CO/N=C1\CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1C[NH3+]	ZINC000027192441	204852487	/nfs/dbraw/zinc/85/24/87/204852487.db2.gz	BGKGCFNWPJYMSK-AAAQFKGRSA-N	0	0	388.399	1.571	1	30		GDEFRN
CC(C)C[C@H](NC(=S)Nc1ccc(C#N)cc1)C(=O)N[C@H]1CCO[C@@H]1O	ZINC000035996656	205000948	/nfs/dbraw/zinc/00/09/48/205000948.db2.gz	NAUQJDTWGGSDSW-ZOBUZTSGSA-N	0	0	376.482	1.483	1	30		GDEFRN
CC[C@H]1CCCC(=O)C(=O)C(=O)CCCc2cc(OC)cc(O)c2C(=O)O1	ZINC000049017716	205125340	/nfs/dbraw/zinc/12/53/40/205125340.db2.gz	DEIDRRFLHDKLCQ-JXFTVDCBSA-N	0	0	376.405	1.990	1	30		GDEFRN
[NH3+]C[C@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3n2)C/C1=N\OCF	ZINC000073200336	205356205	/nfs/dbraw/zinc/35/62/05/205356205.db2.gz	UQTLZPDMLPSCMF-ADUAYUHLSA-N	0	0	389.387	1.124	1	30		GDEFRN
CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=NOC)nc3)n2)cn1	ZINC000096938735	205581116	/nfs/dbraw/zinc/58/11/16/205581116.db2.gz	IYHYRJHDGFBKTN-UHFFFAOYSA-N	0	0	378.396	1.134	1	30		GDEFRN
COc1ccc2c(ccn2N2C[C@H]3CN(c4ncc(C(=O)NO)cn4)C[C@H]3C2)c1	ZINC000064527672	222072510	/nfs/dbraw/zinc/07/25/10/222072510.db2.gz	HMMNPRYLJPCLFS-IYBDPMFKSA-N	0	0	394.435	1.263	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12)O3	ZINC000085723971	291104319	/nfs/dbraw/zinc/10/43/19/291104319.db2.gz	JTSKIMMXAAHGJK-IDWCCFBRSA-N	0	0	380.437	1.622	1	30	biogenic	GDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000095914737	291105561	/nfs/dbraw/zinc/10/55/61/291105561.db2.gz	XOKJELIQVHCONO-YTGQOOLISA-N	0	0	390.476	1.976	1	30	biogenic,in-vitro	GDEFRN
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCC[C@H](CC)CO)cc1	ZINC000085592257	291106440	/nfs/dbraw/zinc/10/64/40/291106440.db2.gz	UEMGZCBDRXYOBJ-MLUPXBCTSA-N	0	0	396.480	1.027	1	30	biogenic,in-vitro	GDEFRN
COc1ccc(CCNC(N)=NS(=O)(=O)c2cc(F)ccc2OC)cc1	ZINC000022625469	204786422	/nfs/dbraw/zinc/78/64/22/204786422.db2.gz	VWCDBFCWJNVKEY-UHFFFAOYSA-N	0	0	381.429	1.679	3	30		GDEFRN
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C/C(=N\OC)[C@H](C[NH3+])C3)c(F)c21	ZINC000027106288	204852563	/nfs/dbraw/zinc/85/25/63/204852563.db2.gz	IOTLKXUTZCUFTE-LOKXFEEESA-N	0	0	394.378	1.395	1	30		GDEFRN
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000034064532	204969843	/nfs/dbraw/zinc/96/98/43/204969843.db2.gz	ABUISBDTYAZRHY-RNZUFMPVSA-N	0	0	396.430	1.598	1	30		GDEFRN
CC(C)C[C@H](NC(=S)Nc1ccc(C#N)cc1)C(=O)N[C@H]1CCO[C@H]1O	ZINC000035996657	205001407	/nfs/dbraw/zinc/00/14/07/205001407.db2.gz	NAUQJDTWGGSDSW-YQQAZPJKSA-N	0	0	376.482	1.483	1	30		GDEFRN
CC1(C)C(=O)N([C@@H]2CCCN(C(N)=O)CC2)C[C@H]1COc1ccc(C#N)cn1	ZINC000036286225	205008827	/nfs/dbraw/zinc/00/88/27/205008827.db2.gz	UKNWZRZVWPLGHS-JKSUJKDBSA-N	0	0	385.468	1.750	1	30		GDEFRN
C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)[C@]23O[C@@H]3O1	ZINC000040380657	205063086	/nfs/dbraw/zinc/06/30/86/205063086.db2.gz	DHOBWLDZMMCUPR-WAAOQOFXSA-N	0	0	386.400	1.835	1	30	in-vitro	GDEFRN
[NH3+]C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3n2)C/C1=N\OCF	ZINC000073200338	205356274	/nfs/dbraw/zinc/35/62/74/205356274.db2.gz	UQTLZPDMLPSCMF-CONVLBPTSA-N	0	0	389.387	1.124	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000040499251	206194168	/nfs/dbraw/zinc/19/41/68/206194168.db2.gz	ZHRUYFQYNSAENS-IIWLGHPYSA-N	0	0	396.480	1.130	1	30		GDEFRN
C=CCn1cc2c(n1)nnn(-c1cc3c(cc1F)OCC(=O)N3CC=C)c2=O	ZINC000098084270	206225164	/nfs/dbraw/zinc/22/51/64/206225164.db2.gz	QNVUJZAGLQAUCW-UHFFFAOYSA-N	0	0	382.355	1.214	1	30		GDEFRN
C[NH2+][C@H]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3n2)C/C1=N\OC	ZINC000095590427	136182340	/nfs/dbraw/zinc/18/23/40/136182340.db2.gz	NIRXCSPDYFUILM-UGHXVNEISA-N	0	0	385.424	1.230	1	30		GDEFRN
C=C(COC(C)=O)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000103260656	203755227	/nfs/dbraw/zinc/75/52/27/203755227.db2.gz	UHCJDLRTNYFGJO-XREYTECCSA-N	0	0	388.416	1.628	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](O)[C@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000027442638	203784617	/nfs/dbraw/zinc/78/46/17/203784617.db2.gz	XJSNMNOZZVKJNO-UYZDNEAJSA-N	0	0	396.480	1.130	1	30		GDEFRN
Cc1nc2c(c(=O)n(C)c(=O)n2C)c2c1C(=O)C(Nc1ccc(O)cc1)=CC2=O	ZINC000045245000	205093946	/nfs/dbraw/zinc/09/39/46/205093946.db2.gz	FOMBFKVCFPKTLW-UHFFFAOYSA-N	0	0	392.371	1.021	1	30		GDEFRN
Cc1nc2c(c(=O)n(C)c(=O)n2C)c2c1C(=O)C(Nc1ccc(F)cc1)=CC2=O	ZINC000045253550	205094490	/nfs/dbraw/zinc/09/44/90/205094490.db2.gz	QPBSPBACMDCBFN-UHFFFAOYSA-N	0	0	394.362	1.455	1	30		GDEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3C/C(=N\N)C4(CC4)C3)c(F)c2)C(=O)O1	ZINC000040879350	205074409	/nfs/dbraw/zinc/07/44/09/205074409.db2.gz	GYWCMTHVSOBMQF-UAHGDZPKSA-N	0	0	375.404	1.202	1	30		GDEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1	ZINC000073141329	205354909	/nfs/dbraw/zinc/35/49/09/205354909.db2.gz	CMBYCVDYOVMZCS-UHFFFAOYSA-N	0	0	386.355	1.920	1	30		GDEFRN
CC[C@@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)C2=CO1	ZINC000036374819	522325846	/nfs/dbraw/zinc/32/58/46/522325846.db2.gz	BRELKNNWUMEGDN-MOEHWWSLSA-N	0	0	384.856	1.686	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)C(=O)/C=C\[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000085942369	574416882	/nfs/dbraw/zinc/41/68/82/574416882.db2.gz	NEJKUCWBWUMARI-SGRINWSRSA-N	0	0	376.405	1.161	1	30	endogenous,in-man	GDEFRN
COc1ccc(-c2ccc(CN3[C@H](C(=O)NO)CCS3(=O)=O)cc2)cc1	ZINC000013579358	581097399	/nfs/dbraw/zinc/09/73/99/581097399.db2.gz	RNCWXNOSFWYLTA-KRWDZBQOSA-N	0	0	376.434	1.772	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)[C@]4(C)O[C@H]4C)[C@@H]12)O3	ZINC000085677798	291104199	/nfs/dbraw/zinc/10/41/99/291104199.db2.gz	SALPAPUCIZNSEK-BXCGSOSZSA-N	0	0	376.405	1.557	1	30	biogenic	GDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1[C@@H]1O[C@@H]1[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](OC(C)=O)[C@@]3(O)OC2	ZINC000095914041	291106436	/nfs/dbraw/zinc/10/64/36/291106436.db2.gz	ZRKVMXWMNDIJCN-RDGJSPTHSA-N	0	0	390.476	1.784	1	30	biogenic,in-vitro	GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(C)=O)C(=O)[C@H]1C(C)(C)CCC(=O)[C@@]12C	ZINC000027430909	203784608	/nfs/dbraw/zinc/78/46/08/203784608.db2.gz	YMXJYAQJXFQPMV-VQGUNAKRSA-N	0	0	392.448	1.546	1	30		GDEFRN
O=C1c2c(O)ccc(O)c2C(=O)C(N2CCN(c3ncccn3)CC2)=C1Cl	ZINC000005940887	204158739	/nfs/dbraw/zinc/15/87/39/204158739.db2.gz	FZSGKJYAYJKWQS-UHFFFAOYSA-N	0	0	386.795	1.539	1	30		GDEFRN
CC1(C)C(=O)N([C@H]2CCCN(C(N)=O)CC2)C[C@H]1COc1ccc(C#N)cn1	ZINC000036286231	205011743	/nfs/dbraw/zinc/01/17/43/205011743.db2.gz	UKNWZRZVWPLGHS-HOTGVXAUSA-N	0	0	385.468	1.750	1	30		GDEFRN
CCCCCC/C=C\c1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049771429	205130005	/nfs/dbraw/zinc/13/00/05/205130005.db2.gz	MZAPRKPIBOJSHM-HSDSYKHESA-N	0	0	377.445	1.004	1	30		GDEFRN
CC(=O)OCC1=CO[C@@H](OC(C)=O)[C@H]2[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]21CO1	ZINC000058581356	205177356	/nfs/dbraw/zinc/17/73/56/205177356.db2.gz	PLXORSUYWZZTLZ-XWCCPHMRSA-N	0	0	382.409	1.716	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC[C@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@@H]12	ZINC000195495339	206226618	/nfs/dbraw/zinc/22/66/18/206226618.db2.gz	OGRMZEFFIFTCNB-SZVXPGOXSA-N	0	0	376.361	1.151	1	30		GDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@+]([O-])(CC)C[C@]4(C)CC[C@@H]2O	ZINC000255205456	717171010	/nfs/dbraw/zinc/17/10/10/717171010.db2.gz	DEMQJEXKIJFBRD-YJBUWYFZSA-N	0	0	375.509	1.804	1	30		GDEFRN
C=C1[C@H]2C[C@@]3(C[C@H]4[C@H]5[C@]6([C@@H]4[N@@+]([O-])(CC)C[C@]5(C)CC[C@@H]6O)[C@@H]3C[C@@H]2O)[C@@H]1O	ZINC000255255452	717171469	/nfs/dbraw/zinc/17/14/69/717171469.db2.gz	OPWRGQCJGLDECF-AWRXGDLNSA-N	0	0	375.509	1.804	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)[C@@H](C)CCC[C@](C)(O)[C@H]2OC(=O)/C=C(\C)CC	ZINC000523042013	291104615	/nfs/dbraw/zinc/10/46/15/291104615.db2.gz	JJRFUIJKQYVCSP-MVFOGGQZSA-N	0	0	394.464	1.853	1	30	biogenic	GDEFRN
CNC1=[NH+]CC#C[C@@H]2C[C@@H](C)[C@@]34C[C@H](O)C(C(=O)[O-])=C3C[C@@H]2[C@]42CC=CN1C2	ZINC000103524913	291108047	/nfs/dbraw/zinc/10/80/47/291108047.db2.gz	VCDSXCUYEULKQM-OOLBJAACSA-N	0	0	381.476	1.593	1	30	biogenic,in-vitro	GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027555314	203785144	/nfs/dbraw/zinc/78/51/44/203785144.db2.gz	ZHRUYFQYNSAENS-KEZYQDQKSA-N	0	0	396.480	1.130	1	30		GDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@@H]1C)C[C@@]1(C)[C@H](O)C[C@H]3O[C@@]3(C)[C@H]21	ZINC000029134019	203786856	/nfs/dbraw/zinc/78/68/56/203786856.db2.gz	CNJXVHYUWVERGT-HVPYERAPSA-N	0	0	378.421	1.122	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000169367716	203788942	/nfs/dbraw/zinc/78/89/42/203788942.db2.gz	JFEOACVPLVLNTI-UMCIPJCTSA-N	0	0	396.480	1.130	1	30		GDEFRN
CON=C(N)c1ccc(-c2cnc(-c3ccc(C(N)=NOC)cn3)s2)nc1	ZINC000049793007	205129604	/nfs/dbraw/zinc/12/96/04/205129604.db2.gz	PWMKSWOTUJOSLA-UHFFFAOYSA-N	0	0	383.437	1.801	1	30		GDEFRN
COc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1	ZINC000053132681	205134985	/nfs/dbraw/zinc/13/49/85/205134985.db2.gz	CALVLMAVQJCTHU-GOEBONIOSA-N	0	0	379.482	1.230	1	30		GDEFRN
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@H]1n1cc(C#Cc2ccccc2)c2c1ncnc2N	ZINC000073199214	206209636	/nfs/dbraw/zinc/20/96/36/206209636.db2.gz	ZKZYSMZTXYOOPO-BXIUTXANSA-N	0	0	382.395	1.392	1	30		GDEFRN
C#Cc1ccc(Nc2c(F)c(=O)n3c(c2C(=O)NOCCO)CCC3)c(F)c1	ZINC000043205685	206195539	/nfs/dbraw/zinc/19/55/39/206195539.db2.gz	QUXCVJUXKUSVQD-UHFFFAOYSA-N	0	0	389.358	1.451	1	30		GDEFRN
C=CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CCC)cc4c3=O)cc21	ZINC000098084272	206226490	/nfs/dbraw/zinc/22/64/90/206226490.db2.gz	PHHVCNAIWGSKBL-UHFFFAOYSA-N	0	0	384.371	1.438	1	30		GDEFRN
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C/C(=N/OC)C[C@H]([NH3+])C3)c(F)c21	ZINC000066074187	136164275	/nfs/dbraw/zinc/16/42/75/136164275.db2.gz	MYBGGOQPMJRNTC-HYRFOYPHSA-N	0	0	394.378	1.538	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C=C[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	ZINC000104357617	571842866	/nfs/dbraw/zinc/84/28/66/571842866.db2.gz	ZXQIVEHVNKQIIU-YFZMUDJZSA-N	0	0	376.405	1.318	1	30	endogenous,in-man	GDEFRN
C=C1[C@H]2C[C@@]3(C(=O)[C@@H](OC(C)=O)[C@@H]4C(C)(C)[C@H]5CC(=O)[C@@]4(CO5)[C@@H]3CC2)[C@@H]1O	ZINC000095913450	291106129	/nfs/dbraw/zinc/10/61/29/291106129.db2.gz	SIEAJAFUFUWEHX-DGOBFIKBSA-N	0	0	388.460	1.835	1	30	biogenic,in-vitro	GDEFRN
CNC(=O)OCc1c2c(n3c1[C@@H](OC(C)=O)CC3)C(=O)C(Cl)=C(OC)C2=O	ZINC000027989956	204864721	/nfs/dbraw/zinc/86/47/21/204864721.db2.gz	ZJPPOACEORQZNM-VIFPVBQESA-N	0	0	396.783	1.828	1	30		GDEFRN
COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3csc(NC(=N)N)n3)nc21	ZINC000029570747	204891046	/nfs/dbraw/zinc/89/10/46/204891046.db2.gz	YOCXQUUCUYHKFE-UHFFFAOYSA-N	0	0	393.410	1.827	1	30		GDEFRN
Cc1nc2c(c3c1C(=O)C(N(C)c1ccccc1)=CC3=O)c(=O)n(C)c(=O)n2C	ZINC000064436979	205189218	/nfs/dbraw/zinc/18/92/18/205189218.db2.gz	CYCRGQCJYCFHEI-UHFFFAOYSA-N	0	0	390.399	1.340	1	30		GDEFRN
C[C@@](CCn1ccc(-c2ccccc2)c(F)c1=O)(C(=O)NO)S(C)(=O)=O	ZINC000084602726	205395515	/nfs/dbraw/zinc/39/55/15/205395515.db2.gz	HOINJJPRIPTWHR-QGZVFWFLSA-N	0	0	382.413	1.353	1	30		GDEFRN
C=C(F)CN1c2ccc(S(=O)(=O)N3CCC[C@H]3COC)cc2C(=O)C1=O	ZINC000040956520	206193154	/nfs/dbraw/zinc/19/31/54/206193154.db2.gz	HCWVNDBXTZOJJT-LBPRGKRZSA-N	0	0	382.413	1.499	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(O)O[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)C(=O)[C@@H]3OC	ZINC000040556638	206195532	/nfs/dbraw/zinc/19/55/32/206195532.db2.gz	MPCVKXIXKJRWFR-CPOARQFZSA-N	0	0	394.420	1.064	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2	ZINC000095913307	291105448	/nfs/dbraw/zinc/10/54/48/291105448.db2.gz	HSMCZGYOVWATPU-HRCPVKSYSA-N	0	0	390.476	1.977	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)[C@@]23C(=O)[C@@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O	ZINC000095912416	291104799	/nfs/dbraw/zinc/10/47/99/291104799.db2.gz	MFCOHVCBVHYCHP-UVSRJEDCSA-N	0	0	390.476	1.817	1	30	biogenic,in-vitro	GDEFRN
N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc21	ZINC000004239107	204033749	/nfs/dbraw/zinc/03/37/49/204033749.db2.gz	OYPVVZNIGOFQGN-UHFFFAOYSA-N	0	0	380.383	1.743	1	30		GDEFRN
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)OC(C)(C)C	ZINC000005497055	204135824	/nfs/dbraw/zinc/13/58/24/204135824.db2.gz	TWBGMBZSJQCBLC-KGLIPLIRSA-N	0	0	382.482	1.710	1	30		GDEFRN
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CS)NC(=O)OC(C)(C)C	ZINC000005497064	204136692	/nfs/dbraw/zinc/13/66/92/204136692.db2.gz	TWBGMBZSJQCBLC-ZIAGYGMSSA-N	0	0	382.482	1.710	1	30		GDEFRN
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(CO)=C\[C@H]3OC(=O)[C@@]1(C)[C@@H]32	ZINC000013585391	204496629	/nfs/dbraw/zinc/49/66/29/204496629.db2.gz	FWKGPPOTRXBIAH-HSISMFEKSA-N	0	0	378.421	1.232	1	30	biogenic	GDEFRN
CCCCCCCCCCCC[S@](=O)CCC(=O)NC(CO)(CO)CO	ZINC000043682622	205083964	/nfs/dbraw/zinc/08/39/64/205083964.db2.gz	WTQMRFLQGZWHQP-AREMUKBSSA-N	0	0	393.590	1.878	1	30		GDEFRN
COC1=CC([C@@H]2c3cc4c(cc3C(=O)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O	ZINC000040918338	205075792	/nfs/dbraw/zinc/07/57/92/205075792.db2.gz	QEAKVOIUBIILOR-JECHBYEQSA-N	0	0	382.324	1.093	1	30		GDEFRN
CC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000048972049	205123836	/nfs/dbraw/zinc/12/38/36/205123836.db2.gz	JBUFWHVRBHDCFT-PJQXDXOGSA-N	0	0	390.509	1.141	1	30		GDEFRN
CC[C@@H]1CCCC(=O)C(=O)C(=O)CCCc2cc(OC)cc(O)c2C(=O)O1	ZINC000049049261	205124868	/nfs/dbraw/zinc/12/48/68/205124868.db2.gz	DEIDRRFLHDKLCQ-BMELMTPLSA-N	0	0	376.405	1.990	1	30		GDEFRN
N#Cc1ncc2nc1OC[C@@H](O)[C@@H](O)COc1ccc(Cl)cc1NC(=O)N2	ZINC000063298515	205185686	/nfs/dbraw/zinc/18/56/86/205185686.db2.gz	RIDCOBPCGROHQY-NWDGAFQWSA-N	0	0	391.771	1.139	1	30		GDEFRN
C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H](C(=O)C3)C(C)(C)[C@@H](O)C[C@@H]1O	ZINC000040394684	206193720	/nfs/dbraw/zinc/19/37/20/206193720.db2.gz	ZCRPVWMRYCOZCH-BGNALAMCSA-N	0	0	392.492	1.608	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@@]3(C)C(=O)C[C@@H](O)[C@@H](C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000040866684	206194638	/nfs/dbraw/zinc/19/46/38/206194638.db2.gz	YUWCUOUEUVQUHS-GNNQSOIHSA-N	0	0	378.421	1.480	1	30		GDEFRN
C=C1[C@@H](O)[C@@H](O)[C@@H]2[C@@]3(C)C(=O)C(OC)=C[C@@H](C)[C@@H]3C[C@@H]3OC(=O)C[C@H]1[C@]32C	ZINC000100783163	571839152	/nfs/dbraw/zinc/83/91/52/571839152.db2.gz	CKRHSGZMMGXRKZ-SIUXSTKKSA-N	0	0	376.449	1.608	1	30	endogenous,in-man	GDEFRN
C=C(CO)[C@H]1CC2=CC(=O)[C@@H]3C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H]2[C@@H](O)C1	ZINC000014725006	291103882	/nfs/dbraw/zinc/10/38/82/291103882.db2.gz	KBEDCYPLRWEKQT-CMHWJLCHSA-N	0	0	392.492	1.776	1	30	biogenic,in-vitro	GDEFRN
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3([C@H]3O[C@]34CO)[C@@H](O)C[C@@H]2[C@@]1(C)CO	ZINC000095909230	291106684	/nfs/dbraw/zinc/10/66/84/291106684.db2.gz	QQJZBNLXXCQLKO-CBINLDIHSA-N	0	0	394.508	1.644	1	30	biogenic,in-vitro	GDEFRN
C#CCCCO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3CC[C@@H]12	ZINC000013704373	204505607	/nfs/dbraw/zinc/50/56/07/204505607.db2.gz	CNIVQYNHMXWFBJ-RWEFIRNASA-N	0	0	390.480	1.324	1	30		GDEFRN
COc1cc(-c2nc3sccn3c2/C=N/N=C(N)N)c([N+](=O)[O-])cc1OC	ZINC000028474083	204875239	/nfs/dbraw/zinc/87/52/39/204875239.db2.gz	FFOVKDMAXGPKBV-CNHKJKLMSA-N	0	0	389.397	1.596	1	30		GDEFRN
CC(C)(C)[C@@H](C#N)NC(=O)n1c2ccccc2n(CCN2CCOCC2)c1=O	ZINC000040957093	205076852	/nfs/dbraw/zinc/07/68/52/205076852.db2.gz	DQQGWNHGAPIOQI-QGZVFWFLSA-N	0	0	385.468	1.631	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O	ZINC000059086048	205177936	/nfs/dbraw/zinc/17/79/36/205177936.db2.gz	RMMOXMPERYSBTK-ZNOXZNBMSA-N	0	0	392.492	1.608	1	30		GDEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCCn1ccnc1	ZINC000072323528	205324239	/nfs/dbraw/zinc/32/42/39/205324239.db2.gz	IZXKGSMFEKEKQK-UHFFFAOYSA-N	0	0	380.408	1.488	2	30		GDEFRN
CCNC(=NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)N1C[C@@H](CC)C=N1	ZINC000072122648	205306537	/nfs/dbraw/zinc/30/65/37/205306537.db2.gz	PHNWAFRFMSGIGQ-LBPRGKRZSA-N	0	0	386.499	1.072	1	30		GDEFRN
CCOC(=O)c1cnn(-c2nc(-c3ccccc3F)c(C#N)c(=O)n2C)c1N	ZINC000072184027	205317012	/nfs/dbraw/zinc/31/70/12/205317012.db2.gz	NCQMWAZAEGQQII-UHFFFAOYSA-N	0	0	382.355	1.403	1	30		GDEFRN
C=C(CO)[C@H]1Cc2cc3c(cc2O1)OC[C@@]1(O)c2cc4c(cc2O[C@H]31)OCO4	ZINC000034165728	518649239	/nfs/dbraw/zinc/64/92/39/518649239.db2.gz	DJHQWCYVXKGRAS-XMDBHEJHSA-N	0	0	382.368	1.981	1	30		GDEFRN
C=C(CO)[C@@H]1Cc2cc3c(cc2O1)OC[C@]1(O)c2cc4c(cc2O[C@H]31)OCO4	ZINC000014439315	203776840	/nfs/dbraw/zinc/77/68/40/203776840.db2.gz	DJHQWCYVXKGRAS-DLPLYFIVSA-N	0	0	382.368	1.981	1	30		GDEFRN
CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@@H]1O[C@@H]1[C@@H]4O	ZINC000034383300	203794959	/nfs/dbraw/zinc/79/49/59/203794959.db2.gz	DIBXCWWZBPEJSW-MFGAOICXSA-N	0	0	396.351	1.615	1	30		GDEFRN
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(N)=O	ZINC000005735946	204148847	/nfs/dbraw/zinc/14/88/47/204148847.db2.gz	PILCISDJZUQFIS-AFKBWYBQSA-N	0	0	377.456	1.820	1	30	in-vivo	GDEFRN
COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1O	ZINC000013760591	204511540	/nfs/dbraw/zinc/51/15/40/204511540.db2.gz	SIROZWFVILRLGG-DZOAAFPKSA-N	0	0	386.400	1.966	1	30		GDEFRN
O=C1c2ccccc2C(=O)N1C/C=N/NS(=O)(=O)c1ccc(Cl)cc1	ZINC000017197764	204609443	/nfs/dbraw/zinc/60/94/43/204609443.db2.gz	LBUPSHDEHNNVLU-GIJQJNRQSA-N	0	0	377.809	1.900	1	30		GDEFRN
CCn1cnc2c1nc(C#N)nc2Nc1ccc(CCC(=O)N=C(N)N)cc1	ZINC000036380465	205015422	/nfs/dbraw/zinc/01/54/22/205015422.db2.gz	VLWWMXJEELXCGK-UHFFFAOYSA-N	0	0	377.412	1.194	1	30		GDEFRN
O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)NO	ZINC000038477806	205035220	/nfs/dbraw/zinc/03/52/20/205035220.db2.gz	CBKGZQAVXZQSHA-MDZDMXLPSA-N	0	0	387.461	1.716	1	30		GDEFRN
CCCCCCCCNc1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049780398	205129718	/nfs/dbraw/zinc/12/97/18/205129718.db2.gz	SCCHLGBRABXQQY-ADAWSYLGSA-N	0	0	379.461	1.210	1	30		GDEFRN
CC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C	ZINC000072114190	205304963	/nfs/dbraw/zinc/30/49/63/205304963.db2.gz	XLIFCYLFFHWALC-DOYAZJPHSA-N	0	0	396.480	1.048	1	30		GDEFRN
CCNC(=NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)N1C[C@H](CC)C=N1	ZINC000072122649	205307307	/nfs/dbraw/zinc/30/73/07/205307307.db2.gz	PHNWAFRFMSGIGQ-GFCCVEGCSA-N	0	0	386.499	1.072	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@@H](O)[C@H]2[C@]1(C)C[C@@H](OC(C)=O)CC(C)(C)[C@H]1C[C@H]3O	ZINC000095918823	291105044	/nfs/dbraw/zinc/10/50/44/291105044.db2.gz	GYPKXQRBUZKYFB-CNQJHARVSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2C[C@@H](CO)CC/C=C(/C(=O)OC)C[C@@H](OC(=O)C(C)C)[C@@H]12	ZINC000085925930	291104617	/nfs/dbraw/zinc/10/46/17/291104617.db2.gz	SKXLFNXIUIUALC-NTADPCHYSA-N	0	0	380.437	1.934	1	30	biogenic	GDEFRN
CNc1nc(C#Cc2ccccc2Cl)nc2c1ncn2[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O	ZINC000084687341	206296589	/nfs/dbraw/zinc/29/65/89/206296589.db2.gz	BMBOCACXLYBILE-RBGFHWGBSA-N	0	0	395.850	1.834	1	30		GDEFRN
O=C1C=CC(=O)C(C2=C3C(=O)N(CCc4ccccc4)CC(=O)N3CCC2)=C1	ZINC000000653357	206313039	/nfs/dbraw/zinc/31/30/39/206313039.db2.gz	BUOLDNZXUBADKY-UHFFFAOYSA-N	0	0	376.412	1.582	3	30		GDEFRN
COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1	ZINC000013815587	207001719	/nfs/dbraw/zinc/00/17/19/207001719.db2.gz	WYRVXUZELYCAMB-VZSQWMKGSA-N	0	0	376.361	1.320	3	30		GDEFRN
Cc1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NO)cc1	ZINC000013863158	207002369	/nfs/dbraw/zinc/00/23/69/207002369.db2.gz	CFAGBSYSXHJKPL-ZDUSSCGKSA-N	0	0	393.421	1.988	1	30		GDEFRN
COCCN(CC1CC1)C(=O)c1cc(Cl)cc(OCCCON=C(N)N)c1	ZINC000027202914	207323437	/nfs/dbraw/zinc/32/34/37/207323437.db2.gz	XRJDTRCHLPXAQX-UHFFFAOYSA-N	0	0	398.891	1.813	1	30		GDEFRN
COC(=O)O[C@@H]1CCn2c3c(c(COC(N)=O)c21)C(=O)C(OC)=C(C)C3=O	ZINC000040505500	207602727	/nfs/dbraw/zinc/60/27/27/207602727.db2.gz	LQGCCVUWURJZNB-SECBINFHSA-N	0	0	378.337	1.611	1	30		GDEFRN
CN1c2ccc(C#CCCCC(=O)NO)cc2C(c2ccccc2)=N[C@@H](O)C1=O	ZINC000096916622	209135737	/nfs/dbraw/zinc/13/57/37/209135737.db2.gz	VAYFPVNIXNPVGX-NRFANRHFSA-N	0	0	391.427	1.846	1	30		GDEFRN
COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#Cc1ccccc1	ZINC000049112553	209108833	/nfs/dbraw/zinc/10/88/33/209108833.db2.gz	NHSLMWQPUNNOGE-WTNAPCKOSA-N	0	0	385.460	1.952	1	30		GDEFRN
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C	ZINC000027627083	207329292	/nfs/dbraw/zinc/32/92/92/207329292.db2.gz	YOAVWEGYPJRGCF-OKZBNKHCSA-N	0	0	383.533	1.798	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)[C@@H](C)CC	ZINC000040420288	207601127	/nfs/dbraw/zinc/60/11/27/207601127.db2.gz	DFGOIVFBKDWNBI-JXCYMCTDSA-N	0	0	378.421	1.527	1	30		GDEFRN
CC(N=Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2	ZINC000013139274	518453675	/nfs/dbraw/zinc/45/36/75/518453675.db2.gz	ASSBNNLNSMQNRZ-MFOYZWKCSA-N	0	0	378.366	1.807	1	30		GDEFRN
CC(=O)OC[C@@]1(C)[C@H](O)CC[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3([C@H]3O[C@]34CO)[C@@H](O)C[C@@H]21	ZINC000095909231	291106664	/nfs/dbraw/zinc/10/66/64/291106664.db2.gz	RZWRJIIJVUJQGK-VDKCUEEUSA-N	0	0	394.508	1.644	1	30	biogenic,in-vitro	GDEFRN
COc1c(O)cc2c(c1OC)OC[C@H](C1=CC(=O)C(OC)=C(OC)C1=O)C2	ZINC000045097100	291108873	/nfs/dbraw/zinc/10/88/73/291108873.db2.gz	JUJPNIDLVJQYEY-SNVBAGLBSA-N	0	0	376.361	1.543	1	30	biogenic,in-vitro	GDEFRN
COC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O	ZINC000095913446	291109679	/nfs/dbraw/zinc/10/96/79/291109679.db2.gz	GRVKDXCMPKWIPB-UTPWSMFYSA-N	0	0	376.449	1.095	1	30	biogenic,in-vitro	GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(C)=O)C(=O)[C@H]1C(C)(C)CCC(=O)[C@]12C	ZINC000027430896	206252967	/nfs/dbraw/zinc/25/29/67/206252967.db2.gz	YMXJYAQJXFQPMV-XCPHWNSOSA-N	0	0	392.448	1.546	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC(=O)[C@]12C	ZINC000027438577	206253730	/nfs/dbraw/zinc/25/37/30/206253730.db2.gz	RKAKAOPQXRZPIN-NYQNYOHKSA-N	0	0	394.464	1.338	1	30		GDEFRN
CC(=O)C[C@H]1CCC(=O)/C=C/C(=O)O[C@H](CC(C)=O)CCC(=O)/C=C\C(=O)O1	ZINC000014828327	206296432	/nfs/dbraw/zinc/29/64/32/206296432.db2.gz	CFDVIOQSLRJWSU-KSCKTEEUSA-N	0	0	392.404	1.593	1	30		GDEFRN
N#CN=C(N[C@@H]1c2cc(C#N)ccc2OC2(COCOC2)[C@H]1O)c1cccnc1	ZINC000027208908	207323340	/nfs/dbraw/zinc/32/33/40/207323340.db2.gz	QGDGGFGBJMOZAW-MSOLQXFVSA-N	0	0	391.387	1.008	1	30		GDEFRN
CNC(=O)OCc1c(COC(=O)NC)n(C)c2c1C(=O)C(OC)=C(C)C2=O	ZINC000029544172	207364506	/nfs/dbraw/zinc/36/45/06/207364506.db2.gz	DJBWYLLBALXSTH-UHFFFAOYSA-N	0	0	379.369	1.037	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)[C@@H](C)CC	ZINC000040411314	207600308	/nfs/dbraw/zinc/60/03/08/207600308.db2.gz	WFHINDLSACGWNX-IWANMYHCSA-N	0	0	380.437	1.319	1	30		GDEFRN
C[C@H](Cn1cc(C#N)cn1)n1cnc2cc3c(cc2c1=O)nnn(C1CC1)c3=O	ZINC000073142299	208032654	/nfs/dbraw/zinc/03/26/54/208032654.db2.gz	KWNHUGPFFGLXMD-LLVKDONJSA-N	0	0	388.391	1.166	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@H](O)C[C@H]3O[C@@]3(C)C[C@H](OC(=O)/C(C)=C\C)[C@H]12	ZINC000015197767	571734607	/nfs/dbraw/zinc/73/46/07/571734607.db2.gz	WRYLLOROOPMFIC-HRRKDTLDSA-N	0	0	378.421	1.193	1	30	endogenous,in-man	GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)CC[C@H](OC(=O)[C@@H](C)CC)C3=C[C@@H](OC3=O)[C@@H]12	ZINC000256317023	291104295	/nfs/dbraw/zinc/10/42/95/291104295.db2.gz	PUJGIZDDMGEBCG-ZHEBTKEISA-N	0	0	376.405	1.606	1	30	biogenic	GDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(CO)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	ZINC000101676425	206227275	/nfs/dbraw/zinc/22/72/75/206227275.db2.gz	SRCUUILUHHZYDO-MYBISOBFSA-N	0	0	378.421	1.434	1	30	biogenic	GDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]12	ZINC000005132455	206228374	/nfs/dbraw/zinc/22/83/74/206228374.db2.gz	SUXRDYUTTDFKDJ-ULWOQNSBSA-N	0	0	378.421	1.195	1	30		GDEFRN
C=C1[C@@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@H]12)[C@H]3OC(C)=O	ZINC000008829488	206246058	/nfs/dbraw/zinc/24/60/58/206246058.db2.gz	RVBLUTOAMOFHON-NDMDGCSPSA-N	0	0	394.508	1.544	3	30		GDEFRN
C=C(C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)/C=C\C)c3)=NO2)C[C@H]1C(N)=O	ZINC000013478609	206246676	/nfs/dbraw/zinc/24/66/76/206246676.db2.gz	SDYOWRXFVPYCQV-DUEYTKIESA-N	0	0	396.447	1.727	3	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000027555309	206253841	/nfs/dbraw/zinc/25/38/41/206253841.db2.gz	ZHRUYFQYNSAENS-KOQBFATOSA-N	0	0	396.480	1.130	1	30		GDEFRN
COc1ccc(NC2=CC(=O)c3c(cnc4c3c(=O)n(C)c(=O)n4C)C2=O)cc1	ZINC000045287670	207653550	/nfs/dbraw/zinc/65/35/50/207653550.db2.gz	DCGSPDUBFOMNIS-UHFFFAOYSA-N	0	0	392.371	1.016	1	30		GDEFRN
C[C@@](CCn1ccc(-c2cccc(F)c2)cc1=O)(C(=O)NO)S(C)(=O)=O	ZINC000084617779	208094441	/nfs/dbraw/zinc/09/44/41/208094441.db2.gz	GTGCFICAIHBXHV-QGZVFWFLSA-N	0	0	382.413	1.353	1	30		GDEFRN
CN(C)/C=N/C(=O)c1cnn2c1n[n+]([O-])c1ccc(OCc3cccs3)cc12	ZINC000095603907	222359597	/nfs/dbraw/zinc/35/95/97/222359597.db2.gz	LTNNCUAXPSIHDR-YBFXNURJSA-N	0	0	396.432	1.887	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@H](OC)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000095914760	291105440	/nfs/dbraw/zinc/10/54/40/291105440.db2.gz	ANNDQWYMQQILCQ-RNBOIIRMSA-N	0	0	376.449	1.850	1	30	biogenic,in-vitro	GDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1CC(=O)[C@H]2[C@@]1(C)[C@H](C(=O)C3)C(C)(C)[C@@H](O)C[C@@H]1OC(C)=O	ZINC000095592661	209124028	/nfs/dbraw/zinc/12/40/28/209124028.db2.gz	WVKGNTPHONPKBB-VHLOLGLTSA-N	0	0	390.476	1.817	1	30		GDEFRN
C=C1[C@@H](OC(C)=O)[C@@]23C(=O)C[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2[C@@H](O)[C@H](O)[C@@H]1[C@H]3O	ZINC000059046359	209113851	/nfs/dbraw/zinc/11/38/51/209113851.db2.gz	BCMXEXLNZDMRBV-CCFKJOQPSA-N	0	0	392.492	1.608	1	30		GDEFRN
C=C1[C@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@H]12)[C@H]3OC(C)=O	ZINC000008829487	206245782	/nfs/dbraw/zinc/24/57/82/206245782.db2.gz	RVBLUTOAMOFHON-UUOIZFAXSA-N	0	0	394.508	1.544	3	30		GDEFRN
C#C[C@@H](CC(=O)[O-])NC(=O)CN(C(=O)c1cccc(C2CC[NH2+]CC2)c1)C1CC1	ZINC000029567837	206256369	/nfs/dbraw/zinc/25/63/69/206256369.db2.gz	NDJZSISKTPMXEV-SFHVURJKSA-N	0	0	397.475	1.351	1	30		GDEFRN
N#Cc1cccnc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1	ZINC000026160045	207310442	/nfs/dbraw/zinc/31/04/42/207310442.db2.gz	AIQXPNUAFBDSIU-UHFFFAOYSA-N	0	0	381.480	1.785	1	30		GDEFRN
CC1=C(NCc2ccco2)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]1N[C@@H]31	ZINC000029546025	207364645	/nfs/dbraw/zinc/36/46/45/207364645.db2.gz	BYKAZDXRLSYGMM-BXUZGUMPSA-N	0	0	382.376	1.146	1	30		GDEFRN
CCOC(=O)C(C)(Cc1nc2c(n1C)C(=O)C(C)=C(C)C2=O)C(=O)OCC	ZINC000040835854	207611267	/nfs/dbraw/zinc/61/12/67/207611267.db2.gz	GQGPUMVJDBVASI-UHFFFAOYSA-N	0	0	376.409	1.811	1	30		GDEFRN
CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=NOC)nc3)n2)cc1	ZINC000096938476	208330883	/nfs/dbraw/zinc/33/08/83/208330883.db2.gz	SVROOPANNREMBA-UHFFFAOYSA-N	0	0	377.408	1.739	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(CO)CC/C=C(\C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	ZINC000100899465	560052586	/nfs/dbraw/zinc/05/25/86/560052586.db2.gz	CWNJPEXNWXFLHM-RAMABSIPSA-N	0	0	378.421	1.195	1	30	biogenic,in-vitro	GDEFRN
COc1cc(/C=C2\C(=O)[C@H]3C[C@@]45CCO[C@@H]2[C@@]4(COC5=O)O3)cc(OC)c1O	ZINC000095914481	291109723	/nfs/dbraw/zinc/10/97/23/291109723.db2.gz	TUVALGATKQAMFP-OFVYYTBFSA-N	0	0	388.372	1.235	1	30	biogenic,in-vitro	GDEFRN
C=CCc1ccccc1[C@@H]1C[C@@]2(C(=O)OC)O[C@@H]1C(C(=O)OC)=C2C(=O)OC	ZINC000005940886	206228386	/nfs/dbraw/zinc/22/83/86/206228386.db2.gz	ZYTMKFVHWPBEFI-XXHMAFKTSA-N	0	0	386.400	1.856	1	30		GDEFRN
C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(C)C1=O	ZINC000012035874	206245969	/nfs/dbraw/zinc/24/59/69/206245969.db2.gz	CVLUBNPOFSWOKU-JOCHJYFZSA-N	0	0	394.427	1.967	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]12	ZINC000029134644	206255886	/nfs/dbraw/zinc/25/58/86/206255886.db2.gz	SUXRDYUTTDFKDJ-BXDRXQDJSA-N	0	0	378.421	1.195	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027555311	206253688	/nfs/dbraw/zinc/25/36/88/206253688.db2.gz	ZHRUYFQYNSAENS-UHRJDMCKSA-N	0	0	396.480	1.130	1	30		GDEFRN
C[C@@H]1O[C@H](n2cc(Cl)c(=O)[nH]c2=O)C=C(OC(=O)c2ccccc2)C1=O	ZINC000001623718	206386612	/nfs/dbraw/zinc/38/66/12/206386612.db2.gz	PQRXZUOVFGTYQQ-ZANVPECISA-N	0	0	376.752	1.417	1	30		GDEFRN
Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NO)cc1	ZINC000013840077	207003131	/nfs/dbraw/zinc/00/31/31/207003131.db2.gz	RHZYGLNNQRUSHU-ZDUSSCGKSA-N	0	0	393.421	1.988	1	30		GDEFRN
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)Cc1ccccc1	ZINC000013863153	207003257	/nfs/dbraw/zinc/00/32/57/207003257.db2.gz	TVVXNKNDFJCLHF-ZDUSSCGKSA-N	0	0	393.421	1.821	1	30		GDEFRN
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccn3)cc2)CCOCC1	ZINC000027077359	207321867	/nfs/dbraw/zinc/32/18/67/207321867.db2.gz	ZBJPGEDYMPNAIZ-UHFFFAOYSA-N	0	0	393.421	1.207	1	30		GDEFRN
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1	ZINC000027557522	207326641	/nfs/dbraw/zinc/32/66/41/207326641.db2.gz	AICRATAGFKFORA-GFCCVEGCSA-N	0	0	379.394	1.680	1	30		GDEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@H](O)C[C@H]4[C@@H](C)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000070454199	291109242	/nfs/dbraw/zinc/10/92/42/291109242.db2.gz	XUBQJRDNLZNZRC-WYLVSPRWSA-N	0	0	380.481	1.479	1	30	biogenic,in-vitro	GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(C)=O)C(=O)[C@H]1C(C)(C)CCC(=O)[C@@]12C	ZINC000027430904	206253253	/nfs/dbraw/zinc/25/32/53/206253253.db2.gz	YMXJYAQJXFQPMV-LZQVICCCSA-N	0	0	392.448	1.546	1	30		GDEFRN
O=C(NO)C1(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CCOCC1	ZINC000001483839	206384877	/nfs/dbraw/zinc/38/48/77/206384877.db2.gz	FWJQSGAFJBBJTH-UHFFFAOYSA-N	0	0	394.424	1.826	1	30		GDEFRN
C[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C=C(OC(=O)c2ccccc2)C1=O	ZINC000001623721	206386841	/nfs/dbraw/zinc/38/68/41/206386841.db2.gz	PQRXZUOVFGTYQQ-NOZJJQNGSA-N	0	0	376.752	1.417	1	30		GDEFRN
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1	ZINC000013863152	207003307	/nfs/dbraw/zinc/00/33/07/207003307.db2.gz	QBYIMEIVWGWYFH-LBPRGKRZSA-N	0	0	379.394	1.680	1	30		GDEFRN
COc1ccc(S(=O)(=O)N(Cc2ccncc2)[C@@H](C(=O)NO)C(C)C)cc1	ZINC000014946057	207033240	/nfs/dbraw/zinc/03/32/40/207033240.db2.gz	AXVDQNRFXPUVHM-QGZVFWFLSA-N	0	0	393.465	1.811	1	30		GDEFRN
CN1CCSC[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C	ZINC000014979241	207036817	/nfs/dbraw/zinc/03/68/17/207036817.db2.gz	RDPAQDWMABAMKG-ZDUSSCGKSA-N	0	0	392.456	1.850	1	30		GDEFRN
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCS	ZINC000027997983	207333715	/nfs/dbraw/zinc/33/37/15/207333715.db2.gz	GFAYSLUXLOUBKS-HOTGVXAUSA-N	0	0	379.526	1.311	1	30		GDEFRN
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(CC(=O)NO)CCCCC1	ZINC000029416599	207362145	/nfs/dbraw/zinc/36/21/45/207362145.db2.gz	JWGYJPREQNGRDP-INIZCTEOSA-N	0	0	391.468	1.315	1	30		GDEFRN
C[C@@](CCn1ccc(CCc2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O	ZINC000084620137	208093941	/nfs/dbraw/zinc/09/39/41/208093941.db2.gz	JIKGFEMNIUOQBK-LJQANCHMSA-N	0	0	392.477	1.332	1	30		GDEFRN
CON=C(N)c1cccc(COc2c(OC)cc(C(N)=NOC)cc2OC)c1	ZINC000096910503	208327520	/nfs/dbraw/zinc/32/75/20/208327520.db2.gz	WONSRZOABMXFIK-UHFFFAOYSA-N	0	0	388.424	1.816	1	30		GDEFRN
COC(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)C2=O)C1	ZINC000007992213	221022636	/nfs/dbraw/zinc/02/26/36/221022636.db2.gz	BMEUJRLCQFEPLZ-LLVKDONJSA-N	0	0	395.003	1.789	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3O	ZINC000038724956	560085974	/nfs/dbraw/zinc/08/59/74/560085974.db2.gz	JHOBCORAOIFSKW-YRLNXESFSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)C(=O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000085942364	574416889	/nfs/dbraw/zinc/41/68/89/574416889.db2.gz	NEJKUCWBWUMARI-MOBPQHILSA-N	0	0	376.405	1.161	1	30	endogenous,in-man	GDEFRN
CN1CCN(C(=O)C(=NNc2ccc(Br)cc2)C(N)=S)CC1	ZINC000025175370	530580197	/nfs/dbraw/zinc/58/01/97/530580197.db2.gz	ITDYQYKFQAWENQ-LDADJPATSA-N	0	0	384.303	1.277	2	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]1(CO)[C@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@@H]1O	ZINC000095910163	291105045	/nfs/dbraw/zinc/10/50/45/291105045.db2.gz	PSIZCFTVSJGJTC-PUFYUQCQSA-N	0	0	392.492	1.610	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)CC[C@H](OC(=O)[C@H](C)CC)C3=C[C@@H](OC3=O)[C@@H]12	ZINC000256317014	291104328	/nfs/dbraw/zinc/10/43/28/291104328.db2.gz	PUJGIZDDMGEBCG-QLPWTGARSA-N	0	0	376.405	1.606	1	30	biogenic	GDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)C[C@H](O)[C@H](O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3	ZINC000036442949	291105544	/nfs/dbraw/zinc/10/55/44/291105544.db2.gz	CEJZNGWWKKFKHN-NDIRAWLYSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1[C@@H](O)CC[C@@]2(C)[C@@H](O)[C@H](O)[C@@]34[C@@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C	ZINC000095909227	291105885	/nfs/dbraw/zinc/10/58/85/291105885.db2.gz	UTWKAYGABWYRCX-MSNSXDLRSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#CCCCCO	ZINC000049070662	209108823	/nfs/dbraw/zinc/10/88/23/209108823.db2.gz	BVPDAVYQXMFDRP-XPGWFJOJSA-N	0	0	381.469	1.066	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC(=O)[C@]12C	ZINC000027438582	206253459	/nfs/dbraw/zinc/25/34/59/206253459.db2.gz	RKAKAOPQXRZPIN-LSEZITDHSA-N	0	0	394.464	1.338	1	30		GDEFRN
C[S@@](=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1	ZINC000014971124	207034375	/nfs/dbraw/zinc/03/43/75/207034375.db2.gz	RTEXRRVBLWMVBG-VXLFJPSPSA-N	0	0	391.390	1.938	1	30		GDEFRN
C[C@@](CCn1cc(F)c(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O	ZINC000084618997	208092783	/nfs/dbraw/zinc/09/27/83/208092783.db2.gz	HQFGZGRXOUOKGW-QGZVFWFLSA-N	0	0	382.413	1.353	1	30		GDEFRN
O=C1c2ccccc2C(=O)N1Cc1cn(C2=CC(=O)c3ccccc3C2=O)nn1	ZINC000096900412	208324839	/nfs/dbraw/zinc/32/48/39/208324839.db2.gz	UAJQWCLINHYYJV-UHFFFAOYSA-N	0	0	384.351	1.994	1	30		GDEFRN
CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-]	ZINC000101733907	208399550	/nfs/dbraw/zinc/39/95/50/208399550.db2.gz	KBCCMHXZGXUMMA-UHFFFAOYSA-N	0	0	392.371	1.773	1	30		GDEFRN
Cc1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1	ZINC000084740833	136175088	/nfs/dbraw/zinc/17/50/88/136175088.db2.gz	QIRMKHKIAOSXTB-CYBMUJFWSA-N	0	0	392.423	1.729	1	30		GDEFRN
CNC(=O)[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000095613153	222358917	/nfs/dbraw/zinc/35/89/17/222358917.db2.gz	YSFPKBTUORHHJR-ZWTXCLGESA-N	0	0	389.492	1.103	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](O)C3	ZINC000095913362	291105452	/nfs/dbraw/zinc/10/54/52/291105452.db2.gz	PSJUXHUKGVDUAL-BEQYOGPZSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@@]2(C)[C@@]12[C@H](O)O[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000095910164	291105554	/nfs/dbraw/zinc/10/55/54/291105554.db2.gz	TWDXRJCIKAXBKZ-AWWYEAFZSA-N	0	0	378.465	1.113	1	30	biogenic,in-vitro	GDEFRN
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@@](C[C@@H](O)[C@@H]4C(C)(C)CCC[C@]43C=O)([C@@H]2O)[C@H]1OC(C)=O	ZINC000095914353	291106147	/nfs/dbraw/zinc/10/61/47/291106147.db2.gz	MJEIPAQVUXCZIA-QASDFLGJSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1[C@H](O)[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000095911191	291106439	/nfs/dbraw/zinc/10/64/39/291106439.db2.gz	QVBAAAQRWVWJDA-LEPVRUAQSA-N	0	0	392.492	1.912	1	30	biogenic,in-vitro	GDEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CSCC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013472025	206247356	/nfs/dbraw/zinc/24/73/56/206247356.db2.gz	PDLNCCQPLZYMLF-XKLVTHTNSA-N	0	0	391.497	1.323	1	30		GDEFRN
COc1cc(O)c2c(c1)[C@H](O)[C@H](O)C[C@H]1O[C@H]1C(=O)/C=C/C[C@H](C)OC2=O	ZINC000017139694	207085975	/nfs/dbraw/zinc/08/59/75/207085975.db2.gz	HDZUUVQEDFZKAX-NFHJVUQCSA-N	0	0	378.377	1.027	1	30		GDEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C	ZINC000028106921	207334691	/nfs/dbraw/zinc/33/46/91/207334691.db2.gz	JGGZXHYBMGGMLT-KKUMJFAQSA-N	0	0	385.505	1.770	1	30		GDEFRN
C[C@@](CCn1cc(-c2ccc(Cl)c(F)c2)nn1)(C(=O)NO)S(C)(=O)=O	ZINC000095554370	208232503	/nfs/dbraw/zinc/23/25/03/208232503.db2.gz	UFKDEORCGBOJEB-CQSZACIVSA-N	0	0	390.824	1.436	1	30		GDEFRN
CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=NOC)cn3)n2)cc1	ZINC000096938473	208332165	/nfs/dbraw/zinc/33/21/65/208332165.db2.gz	ZEUHSJZLFNLGGQ-UHFFFAOYSA-N	0	0	377.408	1.739	1	30		GDEFRN
CC1=C2C[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]2(C)CCC1=O	ZINC000096922474	208327245	/nfs/dbraw/zinc/32/72/45/208327245.db2.gz	XHAUOHBDNZKIEL-NGTIVACBSA-N	0	0	398.496	1.067	1	30		GDEFRN
CO/N=C1\C[C@H]([NH3+])CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000066075520	136164317	/nfs/dbraw/zinc/16/43/17/136164317.db2.gz	VMOZKAMQUUYVKV-QJFRTPHHSA-N	0	0	388.399	1.714	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)C(=O)/C=C\[C@@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	ZINC000014816598	574413680	/nfs/dbraw/zinc/41/36/80/574413680.db2.gz	NEJKUCWBWUMARI-RGNAUOHJSA-N	0	0	376.405	1.161	1	30	endogenous,in-man	GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]1(C)[C@H](C[C@H]3O)C(C)(C)[C@H](O)C[C@@H]1OC(C)=O	ZINC000095914809	291105041	/nfs/dbraw/zinc/10/50/41/291105041.db2.gz	GNKYNDXFFLZLKJ-HWSVJGTCSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)CCC[C@@](C)(CO)[C@H]1C[C@H]3O	ZINC000095914880	291105436	/nfs/dbraw/zinc/10/54/36/291105436.db2.gz	QZPCPUYHWAYSTP-QCTBGGQISA-N	0	0	392.492	1.754	1	30	biogenic,in-vitro	GDEFRN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3F)NC(=O)NC1=O)C2	ZINC000064559457	209133895	/nfs/dbraw/zinc/13/38/95/209133895.db2.gz	LZAWUKXXZFCEMY-OAQYLSRUSA-N	0	0	393.374	1.420	1	30		GDEFRN
C=C1C[C@@](Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O	ZINC000026490494	206253160	/nfs/dbraw/zinc/25/31/60/206253160.db2.gz	MKHCGQDQTGIMBV-MRXNPFEDSA-N	0	0	395.184	1.837	1	30		GDEFRN
CCOC(=O)c1c(C)n(CCN2CCOCC2)c2c1C(=O)C(OC)=C(C)C2=O	ZINC000026995275	207322320	/nfs/dbraw/zinc/32/23/20/207322320.db2.gz	FLPAJPXOLLPQKT-UHFFFAOYSA-N	0	0	390.436	1.605	1	30		GDEFRN
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCC(=O)NO)n1	ZINC000028466834	207342996	/nfs/dbraw/zinc/34/29/96/207342996.db2.gz	CNYPMSYZXANIAK-UHFFFAOYSA-N	0	0	387.392	1.366	1	30		GDEFRN
COc1ccccc1CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000028565660	207343326	/nfs/dbraw/zinc/34/33/26/207343326.db2.gz	KMWQBQMYQFTSLO-OFQRWUPVSA-N	0	0	397.472	1.178	1	30		GDEFRN
COC(=O)c1ccc([C@H](CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1	ZINC000029397808	207361760	/nfs/dbraw/zinc/36/17/60/207361760.db2.gz	JNJHUFNAFHUGBJ-INIZCTEOSA-N	0	0	393.417	1.892	1	30		GDEFRN
C[C@@](CCn1ccc(-c2ccc(F)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O	ZINC000084596455	208094158	/nfs/dbraw/zinc/09/41/58/208094158.db2.gz	GUZQWAOOMKXMJK-QGZVFWFLSA-N	0	0	382.413	1.353	1	30		GDEFRN
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3CC[C@@H]12	ZINC000096900146	208325939	/nfs/dbraw/zinc/32/59/39/208325939.db2.gz	CNIVQYNHMXWFBJ-RSZUIDIPSA-N	0	0	390.480	1.324	1	30		GDEFRN
COc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccccc1OC(C)=O)[n+]2[O-]	ZINC000101729842	208398775	/nfs/dbraw/zinc/39/87/75/208398775.db2.gz	FPERYTMJQWGHNG-UHFFFAOYSA-N	0	0	394.343	1.164	1	30		GDEFRN
CN(C)C(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)NC1(C#N)CC1	ZINC000103242358	208421408	/nfs/dbraw/zinc/42/14/08/208421408.db2.gz	AQPFLJIEJUXIMX-BZUAXINKSA-N	0	0	389.477	1.116	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC(=O)[C@@]12C	ZINC000040810510	209095793	/nfs/dbraw/zinc/09/57/93/209095793.db2.gz	RKAKAOPQXRZPIN-YWUYUPJPSA-N	0	0	394.464	1.338	1	30		GDEFRN
CCOC(=O)C#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)NC(C)C)O2)nn1	ZINC000040891688	209094589	/nfs/dbraw/zinc/09/45/89/209094589.db2.gz	JDGYLXHHHLUSIZ-XYVMCAHJSA-N	0	0	390.484	1.852	1	30		GDEFRN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3)NC(=O)NC1=O)C2	ZINC000064559315	209134647	/nfs/dbraw/zinc/13/46/47/209134647.db2.gz	LBDNRBQSFVHTLL-OAQYLSRUSA-N	0	0	375.384	1.281	1	30		GDEFRN
C=CCOC(=O)[C@@H]1[C@@H]2O[C@]3(C(C(=O)OC)=C2C(=O)OC)c2ccccc2CC[C@@H]13	ZINC000005940891	206228904	/nfs/dbraw/zinc/22/89/04/206228904.db2.gz	RGWUSULOYBHXHZ-MECALSEWSA-N	0	0	398.411	1.845	1	30		GDEFRN
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1	ZINC000013840065	207002642	/nfs/dbraw/zinc/00/26/42/207002642.db2.gz	AICRATAGFKFORA-LBPRGKRZSA-N	0	0	379.394	1.680	1	30		GDEFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(C[n+]4cccc(C#N)c4)cc3)C[C@H]12	ZINC000026283409	207311939	/nfs/dbraw/zinc/31/19/39/207311939.db2.gz	CWOOTFFRASGDFU-UPRAQXHNSA-O	0	0	390.419	1.301	1	30		GDEFRN
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H]1[NH3+]	ZINC000026377557	207313628	/nfs/dbraw/zinc/31/36/28/207313628.db2.gz	IIFXHPSLPRGQQO-IHYLXSPPSA-N	0	0	392.362	1.463	1	30		GDEFRN
Cc1ccccc1-c1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1	ZINC000028380937	207341061	/nfs/dbraw/zinc/34/10/61/207341061.db2.gz	LUTKRKPVCCDDOR-IEBWSBKVSA-N	0	0	391.445	1.461	1	30		GDEFRN
CCCCC(O)=CC(=O)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	ZINC000029552498	207365643	/nfs/dbraw/zinc/36/56/43/207365643.db2.gz	PZPOKZVHLHLVQK-WNGLNPKMSA-N	0	0	386.485	1.006	1	30		GDEFRN
CC(=O)NC[C@@H]1OC(=O)N2c3cc(F)c(-c4ccc(C#N)nc4)cc3OC[C@@H]12	ZINC000073164367	208034207	/nfs/dbraw/zinc/03/42/07/208034207.db2.gz	BCAYKMHLFZOAKY-WMZOPIPTSA-N	0	0	382.351	1.982	1	30		GDEFRN
COc1cccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1	ZINC000084635215	208093205	/nfs/dbraw/zinc/09/32/05/208093205.db2.gz	WIPDPOYFBQKRFZ-GOSISDBHSA-N	0	0	394.449	1.223	1	30		GDEFRN
C#CCCCO/N=C1/C[C@H](O)[C@H](O)[C@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@@H]12	ZINC000195411391	208810746	/nfs/dbraw/zinc/81/07/46/208810746.db2.gz	CNIVQYNHMXWFBJ-RTLGGGNHSA-N	0	0	390.480	1.324	1	30		GDEFRN
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1	ZINC000095555172	136181982	/nfs/dbraw/zinc/18/19/82/136181982.db2.gz	SPWKCUOJASZCNG-RTBURBONSA-N	0	0	384.480	1.790	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]1(COC(C)=O)[C@H](C[C@H]3O)C(C)(C)CC[C@@H]1O	ZINC000005664335	560202614	/nfs/dbraw/zinc/20/26/14/560202614.db2.gz	FWBSIMCZPHJUNZ-PUFYUQCQSA-N	0	0	392.492	1.610	1	30	biogenic,in-vitro	GDEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833014	291108871	/nfs/dbraw/zinc/10/88/71/291108871.db2.gz	ZIVURVYGGHVTQO-UIVUBSFLSA-N	0	0	378.465	1.687	1	30	biogenic,in-vitro	GDEFRN
O=S(=O)(N1CCOCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1	ZINC000096272994	209133872	/nfs/dbraw/zinc/13/38/72/209133872.db2.gz	QOSHPJCNZIZNLZ-UHFFFAOYSA-N	0	0	389.502	1.478	1	30		GDEFRN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C)c3)NC(=O)NC1=O)C2	ZINC000064560311	209134115	/nfs/dbraw/zinc/13/41/15/209134115.db2.gz	LUWQGOYLKPARQB-JOCHJYFZSA-N	0	0	389.411	1.589	1	30		GDEFRN
C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1	ZINC000013478669	206247421	/nfs/dbraw/zinc/24/74/21/206247421.db2.gz	CQMBETNXXRVNKZ-NWWLCNQNSA-N	0	0	396.447	1.727	3	30		GDEFRN
C#CCSc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049785632	209110926	/nfs/dbraw/zinc/11/09/26/209110926.db2.gz	XILAHFMFYVUYJO-SYQHCUMBSA-N	0	0	389.260	1.680	1	30		GDEFRN
CNC(=O)O[C@H]1CCn2c3c(c(COC(N)=O)c21)C(=O)C(OC)=C(C)C3=O	ZINC000028219956	207336972	/nfs/dbraw/zinc/33/69/72/207336972.db2.gz	CQULEPRCESPFEJ-VIFPVBQESA-N	0	0	377.353	1.184	1	30		GDEFRN
CCOC(=O)N1CCC(=NC[C@H](O)COc2ccccc2C(=O)OC)CC1	ZINC000040465401	207598665	/nfs/dbraw/zinc/59/86/65/207598665.db2.gz	NGMDLEVESHNGIO-HNNXBMFYSA-N	0	0	378.425	1.906	1	30		GDEFRN
COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2ccccn2c1C=NNC(=N)N	ZINC000073141060	208032447	/nfs/dbraw/zinc/03/24/47/208032447.db2.gz	ZIZCLTGOTSYPLY-AWQFTUOYSA-N	0	0	383.368	1.534	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C(=O)C[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000040943150	560078773	/nfs/dbraw/zinc/07/87/73/560078773.db2.gz	VXFWYBMANDCLHW-KKLUHXGFSA-N	0	0	390.476	1.817	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)CC[C@@]3(CO3)[C@H]21	ZINC000523041685	291104618	/nfs/dbraw/zinc/10/46/18/291104618.db2.gz	DBLRZEPMSCXOHA-AQPLHRJKSA-N	0	0	378.421	1.123	1	30	biogenic	GDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)[C@@H]3O	ZINC000095919444	291105514	/nfs/dbraw/zinc/10/55/14/291105514.db2.gz	CCCDVMLXUMVKMO-YQBHVHNESA-N	0	0	390.476	1.817	1	30	biogenic,in-vitro	GDEFRN
C=CCN1CCN(C(=O)CCCC[C@@H](C)O[C@@H]2O[C@@H](C)[C@H](O)C[C@H]2O)CC1	ZINC000096903279	209135605	/nfs/dbraw/zinc/13/56/05/209135605.db2.gz	UVQMMYWSPCIJCT-KWXDATOUSA-N	0	0	384.517	1.139	1	30		GDEFRN
C=CCOc1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@@](C)(O)[C@H]2C(=O)OC)cc1OC	ZINC000005543775	206228607	/nfs/dbraw/zinc/22/86/07/206228607.db2.gz	AZPFPGITHOVFNR-WRWLIDTKSA-N	0	0	388.420	1.917	1	30		GDEFRN
Cc1cc([C@](C)(O)C#Cc2ccc3nc(C)n(-c4ncnc(N)n4)c3c2)no1	ZINC000103249646	206228887	/nfs/dbraw/zinc/22/88/87/206228887.db2.gz	ZFRQNWZAAWONFN-LJQANCHMSA-N	0	0	375.392	1.657	1	30		GDEFRN
C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)CC)C3)c1	ZINC000013478665	206246650	/nfs/dbraw/zinc/24/66/50/206246650.db2.gz	YTDDFCANVWCPRB-OXQOHEQNSA-N	0	0	384.436	1.561	3	30		GDEFRN
CC#CCNc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000028861997	206255004	/nfs/dbraw/zinc/25/50/04/206255004.db2.gz	YLRFPZVTHHHQAF-HNNXBMFYSA-N	0	0	397.522	1.512	1	30		GDEFRN
C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)/C=C/C)C3)c1	ZINC000013478667	206247559	/nfs/dbraw/zinc/24/75/59/206247559.db2.gz	CQMBETNXXRVNKZ-RKUWUGLRSA-N	0	0	396.447	1.727	3	30		GDEFRN
COCCn1c2nc(N3CCOCC3)ncc2nc(-c2cccc(C#N)c2)c1=O	ZINC000004238968	206508938	/nfs/dbraw/zinc/50/89/38/206508938.db2.gz	HDMZOOIEXPWDLS-UHFFFAOYSA-N	0	0	392.419	1.208	1	30		GDEFRN
C=CCN1C=C2C(=O)[C@@](C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1	ZINC000013816984	207001366	/nfs/dbraw/zinc/00/13/66/207001366.db2.gz	ZENLPJZFOKRYOQ-NRFANRHFSA-N	0	0	385.416	1.999	3	30		GDEFRN
N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(CO)CCCC3)cc21	ZINC000014960847	207034266	/nfs/dbraw/zinc/03/42/66/207034266.db2.gz	NLAQBJIOBYDJOU-UHFFFAOYSA-N	0	0	397.888	1.377	1	30		GDEFRN
O=C1CNCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CNCC1=O)N2	ZINC000026948458	207321573	/nfs/dbraw/zinc/32/15/73/207321573.db2.gz	IBRBJBIYJLQCID-HNNXBMFYSA-N	0	0	392.228	1.968	1	30		GDEFRN
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@H]3NC(=O)Cc1ccncc1	ZINC000028097695	207334295	/nfs/dbraw/zinc/33/42/95/207334295.db2.gz	WOTBAZSPMASMGN-CYBMUJFWSA-N	0	0	377.404	1.050	1	30		GDEFRN
N#Cc1ncc2nc1OC[C@@H](O)[C@H](O)COc1ccc(Cl)cc1NC(=O)N2	ZINC000063298513	207794321	/nfs/dbraw/zinc/79/43/21/207794321.db2.gz	RIDCOBPCGROHQY-VXGBXAGGSA-N	0	0	391.771	1.139	1	30		GDEFRN
COC1=C2C(=CC(=O)[C@H]1OC)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc12	ZINC000100955784	208385136	/nfs/dbraw/zinc/38/51/36/208385136.db2.gz	MZHYALCZUPBAFU-MGPUTAFESA-N	0	0	385.416	1.908	1	30		GDEFRN
C(=NNC1=NCCN1)c1ccc(C=NNC2=NCCN2)c2cc3ccccc3cc12	ZINC000001546068	220498697	/nfs/dbraw/zinc/49/86/97/220498697.db2.gz	XZLMLTHILNUAPT-OCHFTUDZSA-N	0	0	398.474	1.758	1	30		GDEFRN
C=C1[C@@H](O)[C@]23CC[C@H]1[C@H](O)[C@@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@+]([O-])(CC)C[C@]4(C)CC[C@@H]2O	ZINC000255261619	717171733	/nfs/dbraw/zinc/17/17/33/717171733.db2.gz	QTYLIQYDCJFWRI-XRIGJZAUSA-N	0	0	375.509	1.804	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)[C@@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000038358444	291104201	/nfs/dbraw/zinc/10/42/01/291104201.db2.gz	RFSYEWLTJLURJR-ZDUFIEMESA-N	0	0	376.405	1.400	1	30	biogenic,in-vitro	GDEFRN
C[C@@H]1[NH2+][C@H](C[C@H](CC=O)[C@H](O)CCCCCC[C@@H](O)CC(=O)[O-])CC[C@H]1O	ZINC000085488256	291111050	/nfs/dbraw/zinc/11/10/50/291111050.db2.gz	FRMVBTSVIGMHIO-LOXVXLSQSA-N	0	0	387.517	1.620	1	30	biogenic,in-vitro	GDEFRN
C#CCN(Cc1ccco1)C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(C)C1=O	ZINC000012035870	206246161	/nfs/dbraw/zinc/24/61/61/206246161.db2.gz	CVLUBNPOFSWOKU-QFIPXVFZSA-N	0	0	394.427	1.967	1	30		GDEFRN
CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1C(CO)CO	ZINC000013816965	207001521	/nfs/dbraw/zinc/00/15/21/207001521.db2.gz	WOFJZGSKKQKOOX-FQEVSTJZSA-N	0	0	377.437	1.403	3	30		GDEFRN
C/C(CN1C(=O)c2ccccc2C1=O)=N\NS(=O)(=O)c1ccc(F)cc1	ZINC000017212464	207088159	/nfs/dbraw/zinc/08/81/59/207088159.db2.gz	LUDPADPUWHOGFV-YBFXNURJSA-N	0	0	375.381	1.776	1	30		GDEFRN
NC(=O)CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1	ZINC000084616577	208093584	/nfs/dbraw/zinc/09/35/84/208093584.db2.gz	WEEHIWSMGLAONR-UHFFFAOYSA-N	0	0	378.432	1.652	1	30		GDEFRN
COc1cccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)on2)c1F	ZINC000095553257	208232689	/nfs/dbraw/zinc/23/26/89/208232689.db2.gz	NXOTUZBMBWOEIM-MRXNPFEDSA-N	0	0	386.401	1.731	1	30		GDEFRN
CCCOc1c2c(cc3oc(CO)c(CC=O)c(=O)c31)O[C@H](C(C)(C)O)C2	ZINC000085594493	291107245	/nfs/dbraw/zinc/10/72/45/291107245.db2.gz	OWSIOYIEJKXQCW-INIZCTEOSA-N	0	0	376.405	1.890	1	30	biogenic,in-vitro	GDEFRN
C#CCN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000004689812	206227133	/nfs/dbraw/zinc/22/71/33/206227133.db2.gz	LYOAONQUUIWJHU-ODSAXCBOSA-N	0	0	399.450	1.655	2	30		GDEFRN
C/C=C/C=C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)C[C@H](C)O)C(=O)[C@@]23O[C@H]3O1	ZINC000040380658	206264528	/nfs/dbraw/zinc/26/45/28/206264528.db2.gz	DHOBWLDZMMCUPR-VXHPWLNFSA-N	0	0	386.400	1.835	1	30	in-vitro	GDEFRN
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1	ZINC000026297085	207311817	/nfs/dbraw/zinc/31/18/17/207311817.db2.gz	QBYIMEIVWGWYFH-GFCCVEGCSA-N	0	0	379.394	1.680	1	30		GDEFRN
COC[C@@]1(C)Oc2ccc(C#N)cc2[C@@H](NC(=NC#N)c2cccnc2)[C@@H]1O	ZINC000027208914	207324341	/nfs/dbraw/zinc/32/43/41/207324341.db2.gz	IUKYAUCEVHWJNI-WSTZPKSXSA-N	0	0	377.404	1.670	1	30		GDEFRN
CC(C)[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(F)cc1	ZINC000028865111	207349263	/nfs/dbraw/zinc/34/92/63/207349263.db2.gz	PMSJHLLBCDOJAE-MRXNPFEDSA-N	0	0	381.429	1.942	1	30		GDEFRN
CO[C@]1(C)O[C@H]2C(=O)C(COC(C)=O)=C[C@H](OCC=C(C)C)[C@@H]2O[C@@]1(C)OC	ZINC000073161822	208032987	/nfs/dbraw/zinc/03/29/87/208032987.db2.gz	JQTQYBBCYLETLF-AEEMCCEDSA-N	0	0	398.452	1.919	1	30		GDEFRN
O=C(CCCC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)NO	ZINC000073141128	208033897	/nfs/dbraw/zinc/03/38/97/208033897.db2.gz	BSSQRKJKNXWWHX-UHFFFAOYSA-N	0	0	384.454	1.534	1	30		GDEFRN
C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)C[C@H](O)[C@H]1[C@H](C[NH2+][C@H](C(=O)[O-])[C@H](C)CC)C(=O)O[C@H]21	ZINC000040876066	209095667	/nfs/dbraw/zinc/09/56/67/209095667.db2.gz	MMHJUQBMHBENCR-BRTRCFASSA-N	0	0	393.480	1.107	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](CO)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	ZINC000169293463	222531662	/nfs/dbraw/zinc/53/16/62/222531662.db2.gz	SHOYICCSUKVOSJ-JBBNXKONSA-N	0	0	392.448	1.202	1	30		GDEFRN
Cn1c2nc(N=NCc3cccs3)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000013143283	527121151	/nfs/dbraw/zinc/12/11/51/527121151.db2.gz	MDLZUHWOYJMSAN-JAIQZWGSSA-N	0	0	394.460	1.990	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@H]12	ZINC000095912397	291104806	/nfs/dbraw/zinc/10/48/06/291104806.db2.gz	KGAWQKMDSYZWHP-WHTKOHMOSA-N	0	0	392.448	1.931	1	30	biogenic,in-vitro	GDEFRN
C#CCN[C@@](C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	ZINC000026653378	206253872	/nfs/dbraw/zinc/25/38/72/206253872.db2.gz	HYJOVEQOBWVFPG-IBGZPJMESA-N	0	0	388.445	1.740	1	30		GDEFRN
COc1cc(O)c2c(c1)[C@H](O)[C@H](O)C[C@H]1O[C@H]1C(=O)/C=C\C[C@@H](C)OC2=O	ZINC000017139698	207086431	/nfs/dbraw/zinc/08/64/31/207086431.db2.gz	HDZUUVQEDFZKAX-UPOCCVHVSA-N	0	0	378.377	1.027	1	30		GDEFRN
COC[C@]1(C)Oc2ccc(C#N)cc2[C@@H](NC(=NC#N)c2cccnc2)[C@@H]1O	ZINC000027208919	207324112	/nfs/dbraw/zinc/32/41/12/207324112.db2.gz	IUKYAUCEVHWJNI-HBFSDRIKSA-N	0	0	377.404	1.670	1	30		GDEFRN
CON=C(N)c1ccc(-c2cncc(-c3ccc(C(N)=NOC)cn3)n2)nc1	ZINC000096938479	208330697	/nfs/dbraw/zinc/33/06/97/208330697.db2.gz	BLMDCFSHJNSZJD-UHFFFAOYSA-N	0	0	378.396	1.134	1	30		GDEFRN
CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)[n+]([O-])c2cc(C)ccc2[n+]1[O-]	ZINC000101735326	208398920	/nfs/dbraw/zinc/39/89/20/208398920.db2.gz	TWDWTAZRTFFLJS-UHFFFAOYSA-N	0	0	378.344	1.464	1	30		GDEFRN
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cc2)CC1	ZINC000095554562	136181900	/nfs/dbraw/zinc/18/19/00/136181900.db2.gz	JVNRROFQJZEMSB-RTBURBONSA-N	0	0	379.464	1.653	1	30		GDEFRN
C=C1[C@@H](O)[C@@H](O)[C@@H]2[C@@]3(C)C(=O)C(OC)=C[C@@H](C)[C@H]3C[C@@H]3OC(=O)C[C@H]1[C@]32C	ZINC000014613655	571715894	/nfs/dbraw/zinc/71/58/94/571715894.db2.gz	CKRHSGZMMGXRKZ-HZQDAXFZSA-N	0	0	376.449	1.608	1	30	endogenous,in-man	GDEFRN
O=C1c2ccccc2C(=O)N1C/C=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000017197767	210205896	/nfs/dbraw/zinc/20/58/96/210205896.db2.gz	VJXKWLDYCVSMFJ-CAOOACKPSA-N	0	0	388.361	1.155	1	30		GDEFRN
COc1ccc(C2=CCN(S(=O)(=O)N3CCCC[C@@H]3C(=O)NO)CC2)cc1	ZINC000013587223	210070708	/nfs/dbraw/zinc/07/07/08/210070708.db2.gz	GPMGLCUAUHTFGI-QGZVFWFLSA-N	0	0	395.481	1.389	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)O[C@@](C)(C[C@@H]3OC)C[C@@H](OC(=O)C(C)C)[C@@H]12	ZINC000085723871	291104198	/nfs/dbraw/zinc/10/41/98/291104198.db2.gz	OIZDLBIQXNXOLL-UCKJGEPPSA-N	0	0	380.437	1.885	1	30	biogenic	GDEFRN
CNC(=[NH2+])N1C=C[C@@H]2CC[C@@H]3[C@](O)(C=O)C(C(=O)[O-])=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1	ZINC000103524788	291108451	/nfs/dbraw/zinc/10/84/51/291108451.db2.gz	OUOSDUYNUGEQAI-KWLJAIFHSA-N	0	0	399.491	1.743	1	30	biogenic,in-vitro	GDEFRN
C[C@@](CCn1ccc(/C=C/c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O	ZINC000084633959	211172729	/nfs/dbraw/zinc/17/27/29/211172729.db2.gz	XEDWVFMYTNDTFX-CSHXORCISA-N	0	0	390.461	1.718	1	30		GDEFRN
O=C1CCCC2=C1[C@@]1(CCS(=O)(=O)C1)N=C(Nc1nc3ccccc3o1)N2	ZINC000064693667	210944967	/nfs/dbraw/zinc/94/49/67/210944967.db2.gz	WRFAPXCHZDSSEA-SFHVURJKSA-N	0	0	386.433	1.763	1	30		GDEFRN
COc1cccc(C2=CCN(S(=O)(=O)N3CCCC[C@@H]3C(=O)NO)CC2)c1	ZINC000013587224	210070921	/nfs/dbraw/zinc/07/09/21/210070921.db2.gz	JYXIHNAIKGHBBF-QGZVFWFLSA-N	0	0	395.481	1.389	1	30		GDEFRN
CS(=O)(=O)ON1C(=O)c2ccc(NC(=O)CCc3ccccc3)cc2C1=O	ZINC000013476657	210062673	/nfs/dbraw/zinc/06/26/73/210062673.db2.gz	NGUXZXQFEBPTKH-UHFFFAOYSA-N	0	0	388.401	1.745	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000015167344	291105039	/nfs/dbraw/zinc/10/50/39/291105039.db2.gz	IPFIJWWAKZBETI-DSEQHYSPSA-N	0	0	390.476	1.976	1	30	biogenic,in-vitro	GDEFRN
O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOC1	ZINC000000602985	209249889	/nfs/dbraw/zinc/24/98/89/209249889.db2.gz	YZIGEYGKVJNXSU-QGZVFWFLSA-N	0	0	396.396	1.561	1	30		GDEFRN
C#C[C@H](CC(=O)[O-])NC(=O)CN(C(=O)c1cccc(C2CC[NH2+]CC2)c1)C1CC1	ZINC000029567841	209180638	/nfs/dbraw/zinc/18/06/38/209180638.db2.gz	NDJZSISKTPMXEV-GOSISDBHSA-N	0	0	397.475	1.351	1	30		GDEFRN
O=C(CNS(=O)(=O)c1ccc(OCc2cccc3cccnc32)cc1)NO	ZINC000096284916	211331493	/nfs/dbraw/zinc/33/14/93/211331493.db2.gz	GPJRFRUTVIKWFY-UHFFFAOYSA-N	0	0	387.417	1.598	1	30		GDEFRN
CCOC(=O)/C(C#N)=c1\s/c(=C2/C=Cc3ccccc3N2CC)c(=O)n1CC	ZINC000033305018	210640014	/nfs/dbraw/zinc/64/00/14/210640014.db2.gz	GLKMWPKPRRFEJS-JIXFCHGFSA-N	0	0	395.484	1.829	1	30		GDEFRN
CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000017307104	520011558	/nfs/dbraw/zinc/01/15/58/520011558.db2.gz	YNPQAQWLYWACJR-RMMWZPCPSA-N	0	0	389.533	1.868	1	30		GDEFRN
C=C(CO)[C@H]1Cc2cc3c(cc2O1)OC[C@@]1(O)c2cc4c(cc2O[C@@H]31)OCO4	ZINC000225234319	526884123	/nfs/dbraw/zinc/88/41/23/526884123.db2.gz	DJHQWCYVXKGRAS-PUCZYUMASA-N	0	0	382.368	1.981	1	30		GDEFRN
CN1CCSC[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C	ZINC000014979238	210139303	/nfs/dbraw/zinc/13/93/03/210139303.db2.gz	RDPAQDWMABAMKG-CYBMUJFWSA-N	0	0	392.456	1.850	1	30		GDEFRN
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1	ZINC000013840067	210094234	/nfs/dbraw/zinc/09/42/34/210094234.db2.gz	PQFRMMZFRCQPGC-ZDUSSCGKSA-N	0	0	393.421	1.821	1	30		GDEFRN
CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1C(CO)CO	ZINC000013816961	210092430	/nfs/dbraw/zinc/09/24/30/210092430.db2.gz	WOFJZGSKKQKOOX-HXUWFJFHSA-N	0	0	377.437	1.403	3	30		GDEFRN
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000095913438	291106118	/nfs/dbraw/zinc/10/61/18/291106118.db2.gz	SZUWJRHFMLMQQO-UNIHPGIPSA-N	0	0	392.492	1.767	1	30	biogenic,in-vitro	GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000169323304	209184578	/nfs/dbraw/zinc/18/45/78/209184578.db2.gz	XJSNMNOZZVKJNO-OPAQWPPJSA-N	0	0	396.480	1.130	1	30		GDEFRN
C#CCN1C(=O)COc2cc(F)c(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc21	ZINC000035901133	209182479	/nfs/dbraw/zinc/18/24/79/209182479.db2.gz	NWGGENSEWIFRSY-UHFFFAOYSA-N	0	0	395.302	1.893	1	30		GDEFRN
C#CCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1	ZINC000045374041	212043187	/nfs/dbraw/zinc/04/31/87/212043187.db2.gz	QIIIZTQXMHEZFL-DZCCDHAISA-N	0	0	390.439	1.500	1	30		GDEFRN
C=CCN1C(=O)CN(S(=O)(=O)c2ccc(-n3nc(C)cc3C)cc2)C1=S	ZINC000045190884	212042500	/nfs/dbraw/zinc/04/25/00/212042500.db2.gz	BHTSMOWNABMLHU-UHFFFAOYSA-N	0	0	390.490	1.793	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)C[C@H](O)[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	ZINC000017126457	209173661	/nfs/dbraw/zinc/17/36/61/209173661.db2.gz	SVVYQGVHECGYCJ-JNXUDXNOSA-N	0	0	380.437	1.175	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)O[C@@H]1C)C(=O)[C@@]1(C)C=CC[C@@](C)(O)[C@H]21	ZINC000013685021	209163161	/nfs/dbraw/zinc/16/31/61/209163161.db2.gz	QYROGYZSVUNCQK-MDTVFCJESA-N	0	0	376.405	1.090	1	30		GDEFRN
C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45O[C@@H]4C(=O)[C@]4(CO)O[C@@H]4[C@]5(O)CC3=CC[C@@H]12	ZINC000049035070	210859326	/nfs/dbraw/zinc/85/93/26/210859326.db2.gz	KBWXJBCGMHNWPD-KPXXVMRZSA-N	0	0	390.476	1.113	1	30		GDEFRN
C=C(CCO)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@H](C=O)[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]21	ZINC000028972329	210539158	/nfs/dbraw/zinc/53/91/58/210539158.db2.gz	OWTWBLYOTMJQME-JCMIRRHGSA-N	0	0	380.437	1.011	1	30		GDEFRN
CO/N=C1\C[C@@H]([NH3+])CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000066075522	136164309	/nfs/dbraw/zinc/16/43/09/136164309.db2.gz	VMOZKAMQUUYVKV-IEGHSRSBSA-N	0	0	388.399	1.714	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000095619174	571797878	/nfs/dbraw/zinc/79/78/78/571797878.db2.gz	WGVJNQGTZSPMCY-OADSZKBUSA-N	0	0	378.421	1.541	1	30	endogenous,in-man	GDEFRN
COc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1	ZINC000053151230	581096230	/nfs/dbraw/zinc/09/62/30/581096230.db2.gz	FMUJNELECYPGKU-OFQRWUPVSA-N	0	0	397.472	1.178	1	30		GDEFRN
CC(=O)C[C@H]1CCC(=O)/C=C\C(=O)O[C@H](CC(C)=O)CCC(=O)/C=C\C(=O)O1	ZINC000017221688	210208601	/nfs/dbraw/zinc/20/86/01/210208601.db2.gz	CFDVIOQSLRJWSU-KPFXFIMBSA-N	0	0	392.404	1.593	1	30		GDEFRN
NC1=C(c2ccccc2)C(=O)CN1c1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000005447223	209594613	/nfs/dbraw/zinc/59/46/13/209594613.db2.gz	OAFXZNIOSFEKJP-UHFFFAOYSA-N	0	0	399.472	1.424	3	30		GDEFRN
C=CCNc1ncnc2c1ncn2[C@H]1CN(Cc2cccs2)C[C@@H](CO)O1	ZINC000061928198	212065733	/nfs/dbraw/zinc/06/57/33/212065733.db2.gz	QXCQFWNYDJGQMF-DZGCQCFKSA-N	0	0	386.481	1.878	3	30		GDEFRN
C=CC(C)(C)[C@@]1(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccc(O)cc2NC1=O	ZINC000040860915	212043399	/nfs/dbraw/zinc/04/33/99/212043399.db2.gz	YTISGDQKEGUAFL-QYWGDWMGSA-N	0	0	383.448	1.674	1	30		GDEFRN
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)NO)C2CCSCC2)cc1	ZINC000013586010	209164499	/nfs/dbraw/zinc/16/44/99/209164499.db2.gz	PSKIOMJBUJPQBG-INIZCTEOSA-N	0	0	383.491	1.880	1	30		GDEFRN
C=CCc1ccccc1[C@H]1C[C@@]2(C(=O)OC)O[C@@H]1C(C(=O)OC)=C2C(=O)OC	ZINC000005940884	209142992	/nfs/dbraw/zinc/14/29/92/209142992.db2.gz	ZYTMKFVHWPBEFI-DAESXHAQSA-N	0	0	386.400	1.856	1	30		GDEFRN
Cc1cccc(C)c1-c1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1	ZINC000084596461	211171463	/nfs/dbraw/zinc/17/14/63/211171463.db2.gz	LNKQMDAQUFLNLZ-LJQANCHMSA-N	0	0	392.477	1.831	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C=C[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@H]12)O3	ZINC000100776058	571821320	/nfs/dbraw/zinc/82/13/20/571821320.db2.gz	ZXQIVEHVNKQIIU-LYIYIEFOSA-N	0	0	376.405	1.318	1	30	endogenous,in-man	GDEFRN
C/C=C(/C)C(=O)O[C@H]1C[C@](C)(O)C2=C([C@H]3OC(=O)[C@@H](C)[C@@H]31)[C@](C)(O)CC2=O	ZINC000095909466	291103700	/nfs/dbraw/zinc/10/37/00/291103700.db2.gz	TVGNHRQZWVBIOL-VGDIOAILSA-N	0	0	378.421	1.217	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)CC[C@@]3(CO3)[C@H]21	ZINC000523041688	291104788	/nfs/dbraw/zinc/10/47/88/291104788.db2.gz	DBLRZEPMSCXOHA-KLVMRKCLSA-N	0	0	378.421	1.123	1	30	biogenic	GDEFRN
C=C1[C@H]2C[C@@]3(C(=O)O[C@@H]4O[C@H](OC)[C@H]5[C@@]4([C@@H](O)CCC5(C)C)[C@@H]3CC2)[C@@H]1O	ZINC000085531847	291105889	/nfs/dbraw/zinc/10/58/89/291105889.db2.gz	LDCTVXUHUSTERX-IOLPRAOBSA-N	0	0	378.465	1.989	1	30	biogenic,in-vitro	GDEFRN
CC(=O)O[C@@]12C[C@H](C)[C@@]3(O)[C@@H]4C=C(C)C(=O)[C@]4(O)CC(CO)=C[C@@H]3[C@@H]1C2(C)C	ZINC000003874802	209456708	/nfs/dbraw/zinc/45/67/08/209456708.db2.gz	BOJKFRKNLSCGHY-VIDSYUBUSA-N	0	0	390.476	1.530	1	30		GDEFRN
C=CCn1ncc2c1nnn(-c1cc3c(cc1F)OCC(=O)N3CC=C)c2=O	ZINC000098082567	212075925	/nfs/dbraw/zinc/07/59/25/212075925.db2.gz	YCMLMPPKHTZPHJ-UHFFFAOYSA-N	0	0	382.355	1.214	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027438283	209178472	/nfs/dbraw/zinc/17/84/72/209178472.db2.gz	JFEOACVPLVLNTI-UAAQEVHESA-N	0	0	396.480	1.130	1	30		GDEFRN
C=CCNC(=O)c1onc(CS(=O)(=O)c2ccccc2)c1C(=O)NCC=C	ZINC000103211342	209141551	/nfs/dbraw/zinc/14/15/51/209141551.db2.gz	YZHWWTQISPZXLV-UHFFFAOYSA-N	0	0	389.433	1.480	1	30		GDEFRN
COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(=O)CC[C@@H]1CCC[C@@H]1OC2=O	ZINC000169319032	211634247	/nfs/dbraw/zinc/63/42/47/211634247.db2.gz	QKIMHGVNYKGHRA-IMHORDMKSA-N	0	0	388.416	1.990	1	30		GDEFRN
COc1ccccc1NC1=CC(=O)c2c(cnc3c2c(=O)n(C)c(=O)n3C)C1=O	ZINC000102253387	211409451	/nfs/dbraw/zinc/40/94/51/211409451.db2.gz	AGGKJHVIZGCDDA-UHFFFAOYSA-N	0	0	392.371	1.016	1	30		GDEFRN
COc1ccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)no2)c(F)c1	ZINC000095555683	211276438	/nfs/dbraw/zinc/27/64/38/211276438.db2.gz	JAZICKKQBWPPLG-MRXNPFEDSA-N	0	0	386.401	1.731	1	30		GDEFRN
C[C@@](CCn1cc(-c2ccc(Cl)cc2F)nn1)(C(=O)NO)S(C)(=O)=O	ZINC000095556748	211276560	/nfs/dbraw/zinc/27/65/60/211276560.db2.gz	QBLLUACBDAWZPY-CQSZACIVSA-N	0	0	390.824	1.436	1	30		GDEFRN
COc1cc2nc(NC(=O)c3csc(NC(=N)N)n3)sc2cc1OC	ZINC000029570852	210547466	/nfs/dbraw/zinc/54/74/66/210547466.db2.gz	HEXMWSWENQSQLG-UHFFFAOYSA-N	0	0	378.439	1.927	1	30		GDEFRN
CN1[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(F)ccc2S1(=O)=O	ZINC000013864470	210095199	/nfs/dbraw/zinc/09/51/99/210095199.db2.gz	ISFKXYCVWVEOCQ-IRXDYDNUSA-N	0	0	390.436	1.297	1	30		GDEFRN
C=C(C)[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	ZINC000028969823	209179817	/nfs/dbraw/zinc/17/98/17/209179817.db2.gz	YNYCJXFJTBMLCP-SFHVURJKSA-N	0	0	376.434	1.927	1	30		GDEFRN
CN(C)/C=N/S(=O)(=O)c1ccc(N2C(=O)/C(=C\N(C)C)SC2=S)cc1	ZINC000101882598	211407177	/nfs/dbraw/zinc/40/71/77/211407177.db2.gz	SOGBKFXCRSZCGJ-WVLBTEBZSA-N	0	0	398.535	1.733	1	30		GDEFRN
CS(=O)(=O)N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)NO	ZINC000095563154	211276523	/nfs/dbraw/zinc/27/65/23/211276523.db2.gz	VKIRCTZZWNSTQN-KRWDZBQOSA-N	0	0	378.450	1.274	1	30		GDEFRN
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C=O)C[C@@]12C	ZINC000084619370	211170406	/nfs/dbraw/zinc/17/04/06/211170406.db2.gz	GGAUKISYWVOAOV-TVYPNWRNSA-N	0	0	394.420	1.233	1	30		GDEFRN
N#Cc1cnn(CCN2COc3cc4c(cc3C2=O)O[C@@H]2CCCN2C4=O)c1	ZINC000072174952	211082140	/nfs/dbraw/zinc/08/21/40/211082140.db2.gz	TXUILSNDTOPSRQ-QGZVFWFLSA-N	0	0	379.376	1.202	1	30		GDEFRN
CCCCCCCCCCCC[S@@](=O)CCC(=O)NC(CO)(CO)CO	ZINC000043682620	210810779	/nfs/dbraw/zinc/81/07/79/210810779.db2.gz	WTQMRFLQGZWHQP-SANMLTNESA-N	0	0	393.590	1.878	1	30		GDEFRN
CC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)C2=CO1	ZINC000036374822	521878275	/nfs/dbraw/zinc/87/82/75/521878275.db2.gz	BRELKNNWUMEGDN-DNGKDIQDSA-N	0	0	384.856	1.686	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@H]12)O3	ZINC000100776057	571821316	/nfs/dbraw/zinc/82/13/16/571821316.db2.gz	ZXQIVEHVNKQIIU-KMNRRFQYSA-N	0	0	376.405	1.318	1	30	endogenous,in-man	GDEFRN
O=C1[C@H](CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)NCCCN1O	ZINC000029129660	581099570	/nfs/dbraw/zinc/09/95/70/581099570.db2.gz	ISONEAYXNYSTJQ-KRWDZBQOSA-N	0	0	376.434	1.832	1	30		GDEFRN
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccccc32)C1=O	ZINC000013740596	210088673	/nfs/dbraw/zinc/08/86/73/210088673.db2.gz	NMDGEPVFVYVILO-HZBHDWBUSA-N	0	0	392.367	1.105	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]1(C)[C@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000038321746	291105042	/nfs/dbraw/zinc/10/50/42/291105042.db2.gz	DHKJGTMHEVCMKJ-HWSVJGTCSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)[C@@]4(C)O[C@H]4C)[C@@H]12)O3	ZINC000085677790	291104195	/nfs/dbraw/zinc/10/41/95/291104195.db2.gz	SALPAPUCIZNSEK-DZDSOWRISA-N	0	0	376.405	1.557	1	30	biogenic	GDEFRN
CS(=O)(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1	ZINC000028524261	209179527	/nfs/dbraw/zinc/17/95/27/209179527.db2.gz	BDFCNCAEFMSWIC-UHFFFAOYSA-N	0	0	378.435	1.109	1	30		GDEFRN
C=C(C)C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O	ZINC000013478933	209164742	/nfs/dbraw/zinc/16/47/42/209164742.db2.gz	UZLQOQCOPMPJIC-OXJNMPFZSA-N	0	0	384.436	1.561	3	30		GDEFRN
C=C(C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CC)c3)=NO2)C[C@H]1C(N)=O	ZINC000013478935	209162916	/nfs/dbraw/zinc/16/29/16/209162916.db2.gz	UZLQOQCOPMPJIC-JXFKEZNVSA-N	0	0	384.436	1.561	3	30		GDEFRN
C=CCOc1ccc([C@H]2c3c([nH][nH]c3=O)C[C@@](C)(O)[C@H]2C(=O)OC)cc1OC	ZINC000005543771	209141708	/nfs/dbraw/zinc/14/17/08/209141708.db2.gz	AZPFPGITHOVFNR-XAUMDUMWSA-N	0	0	388.420	1.917	1	30		GDEFRN
CN1C(=N)N[C@@]2(C1=O)c1cc(-c3cncc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12	ZINC000103253322	211425939	/nfs/dbraw/zinc/42/59/39/211425939.db2.gz	VYSWEVZQGBJWAK-MDKPJZGXSA-N	0	0	389.415	1.400	1	30		GDEFRN
COc1ccccc1-c1ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c1	ZINC000084635947	211172994	/nfs/dbraw/zinc/17/29/94/211172994.db2.gz	PEVXPAFAIFVIRQ-GOSISDBHSA-N	0	0	394.449	1.223	1	30		GDEFRN
COc1ccc2cc([C@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])ccc2c1	ZINC000028249419	221672401	/nfs/dbraw/zinc/67/24/01/221672401.db2.gz	KGEDFWGSSZFCTH-SJCJKPOMSA-N	0	0	386.452	1.575	1	30		GDEFRN
Cc1cccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1	ZINC000033827420	534578273	/nfs/dbraw/zinc/57/82/73/534578273.db2.gz	HCZJUQSIPQYTBZ-QNGOZBTKSA-N	0	0	382.468	1.904	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	ZINC000104357609	571842931	/nfs/dbraw/zinc/84/29/31/571842931.db2.gz	ZXQIVEHVNKQIIU-DEPVCVEDSA-N	0	0	376.405	1.318	1	30	endogenous,in-man	GDEFRN
COc1cc2c(cc1OC)S(=O)(=O)O[C@@H](C(=O)N[C@H](C=O)CC(C)C)C2	ZINC000013864458	210096525	/nfs/dbraw/zinc/09/65/25/210096525.db2.gz	WNKKULCLANCVRP-SWLSCSKDSA-N	0	0	385.438	1.064	1	30		GDEFRN
C[C@H](C(=O)NO)N1CCNc2cc(Oc3ccccc3)ccc2S1(=O)=O	ZINC000013518192	210065916	/nfs/dbraw/zinc/06/59/16/210065916.db2.gz	DXGJDBTUJCUBRD-GFCCVEGCSA-N	0	0	377.422	1.789	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(CO)CCCC(C)(C)[C@H]1C[C@H]3O	ZINC000095914883	291105432	/nfs/dbraw/zinc/10/54/32/291105432.db2.gz	VMUVVWWZCJJCSE-CQIXMINRSA-N	0	0	392.492	1.610	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)C[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)/C(C)=C\C	ZINC000095099488	291104764	/nfs/dbraw/zinc/10/47/64/291104764.db2.gz	HJXOXGRXNRMHTP-ROQGGEDNSA-N	0	0	378.421	1.239	1	30	biogenic,in-vitro	GDEFRN
Cc1c2c(c(N)c(C#N)c1C)C(=O)N(Cc1ccc(S(N)(=O)=O)cc1)C2=O	ZINC000001859591	209341781	/nfs/dbraw/zinc/34/17/81/209341781.db2.gz	ZTMVDRLFXGUJLE-UHFFFAOYSA-N	0	0	384.417	1.201	1	30		GDEFRN
C=CCNC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O	ZINC000084654170	209236137	/nfs/dbraw/zinc/23/61/37/209236137.db2.gz	YJOLDRKNWFZJPU-CVEARBPZSA-N	0	0	394.472	1.033	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(O)O[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)C(=O)[C@@H]3OC	ZINC000169354139	209185286	/nfs/dbraw/zinc/18/52/86/209185286.db2.gz	MPCVKXIXKJRWFR-LKYTZRLGSA-N	0	0	394.420	1.064	1	30		GDEFRN
C=C1C[C@@H](C(=O)N2CCOCC2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1	ZINC000066098176	212076472	/nfs/dbraw/zinc/07/64/72/212076472.db2.gz	JIAXZRYRUIXAFG-MSOLQXFVSA-N	0	0	393.484	1.046	1	30		GDEFRN
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#CCO)nc4)cc3OC[C@@H]12	ZINC000073169072	212059012	/nfs/dbraw/zinc/05/90/12/212059012.db2.gz	LIBIXDXWORZCQM-ICSRJNTNSA-N	0	0	393.399	1.315	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000028091024	209178103	/nfs/dbraw/zinc/17/81/03/209178103.db2.gz	JFEOACVPLVLNTI-UYZDNEAJSA-N	0	0	396.480	1.130	1	30		GDEFRN
C=C(C)C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)/C=C\C)c3)=NO2)C[C@H]1C(N)=O	ZINC000013478607	209164237	/nfs/dbraw/zinc/16/42/37/209164237.db2.gz	SDYOWRXFVPYCQV-SGLCATEPSA-N	0	0	396.447	1.727	3	30		GDEFRN
COC(=O)[C@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@]1(OC)c1ccc(O)cc1	ZINC000095562937	211276479	/nfs/dbraw/zinc/27/64/79/211276479.db2.gz	ZGRDFECVAARAPE-WOJBJXKFSA-N	0	0	386.356	1.396	1	30		GDEFRN
C[C@@](CCn1ccc(-c2ccccc2F)cc1=O)(C(=O)NO)S(C)(=O)=O	ZINC000084620138	211172361	/nfs/dbraw/zinc/17/23/61/211172361.db2.gz	QOFXADYRKBPGJP-QGZVFWFLSA-N	0	0	382.413	1.353	1	30		GDEFRN
CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000082150255	211161462	/nfs/dbraw/zinc/16/14/62/211161462.db2.gz	KXTPDLSAAFYKRV-VCHYOVAHSA-N	0	0	384.377	1.769	1	30		GDEFRN
N=C(N)NN=Cc1ccc(-c2cc3ccc(C=NNC(=N)N)cc3s2)cc1	ZINC000044201992	211156989	/nfs/dbraw/zinc/15/69/89/211156989.db2.gz	LACOGWPZIPYJQK-WDBPGAOMSA-N	0	0	378.465	1.993	1	30		GDEFRN
O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccccn3)cc2)CC=CCN1O	ZINC000073166886	211125591	/nfs/dbraw/zinc/12/55/91/211125591.db2.gz	AFAZTSCLENHGJT-OAHLLOKOSA-N	0	0	375.406	1.699	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1CC=C2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	ZINC000072108605	211070006	/nfs/dbraw/zinc/07/00/06/211070006.db2.gz	YANOCUIQFVTZFB-QMDSWMCQSA-N	0	0	388.460	1.896	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]12	ZINC000015197762	571734652	/nfs/dbraw/zinc/73/46/52/571734652.db2.gz	WRYLLOROOPMFIC-HDPXFDBVSA-N	0	0	378.421	1.193	1	30	endogenous,in-man	GDEFRN
NC(N)=NC(=O)c1nc(-c2ccoc2)c(NCCCc2ccccc2)nc1N	ZINC000043065520	581098059	/nfs/dbraw/zinc/09/80/59/581098059.db2.gz	NJRUWTPSRHAWQB-UHFFFAOYSA-N	0	0	379.424	1.777	1	30		GDEFRN
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cl)cc1)NO	ZINC000013808257	210092185	/nfs/dbraw/zinc/09/21/85/210092185.db2.gz	AQKDLUIAUGFUEC-UHFFFAOYSA-N	0	0	399.812	1.945	1	30		GDEFRN
O=C(CN1Cc2c(Cl)cccc2N(Cc2ccccc2)S1(=O)=O)NO	ZINC000013530615	210064316	/nfs/dbraw/zinc/06/43/16/210064316.db2.gz	AMIXMTXISAZXBZ-UHFFFAOYSA-N	0	0	381.841	1.912	1	30		GDEFRN
COC(=O)C1=NO[C@@]2(C=C(Br)C(OC)=C(Br)C2=O)C1	ZINC000007992212	209758382	/nfs/dbraw/zinc/75/83/82/209758382.db2.gz	BMEUJRLCQFEPLZ-NSHDSACASA-N	0	0	395.003	1.789	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@@]2(O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000039477180	291105444	/nfs/dbraw/zinc/10/54/44/291105444.db2.gz	GUPYZKQZOPXFIL-CBSXARQDSA-N	0	0	392.492	1.753	1	30	biogenic,in-vitro	GDEFRN
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](O)C(C)=C1[C@@H](O)[C@@H]2OC(C)=O	ZINC000033830538	291105887	/nfs/dbraw/zinc/10/58/87/291105887.db2.gz	HQWZDNDYRRTDQU-ANQJQEBTSA-N	0	0	394.508	1.855	1	30	biogenic,in-vitro	GDEFRN
C[C@@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C=C(OC(=O)c2ccccc2)C1=O	ZINC000001623720	209333603	/nfs/dbraw/zinc/33/36/03/209333603.db2.gz	PQRXZUOVFGTYQQ-TVQRCGJNSA-N	0	0	376.752	1.417	1	30		GDEFRN
C#CCO[C@@H]1C[C@H](n2cnc3c2ncnc3NC(=O)c2ccccc2)O[C@@H]1CO	ZINC000013479047	209163769	/nfs/dbraw/zinc/16/37/69/209163769.db2.gz	IZMNNUPSRDMEKL-BZUAXINKSA-N	0	0	393.403	1.377	3	30		GDEFRN
COCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1	ZINC000095556966	211276446	/nfs/dbraw/zinc/27/64/46/211276446.db2.gz	BKTAXDHHVZLQOP-UHFFFAOYSA-N	0	0	386.374	1.471	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3O	ZINC000005664192	560202574	/nfs/dbraw/zinc/20/25/74/560202574.db2.gz	OHNVJXDBOKZLFC-CFKUBGKCSA-N	0	0	392.492	1.610	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@H](O)C[C@H]3O[C@]3(C)C[C@H](OC(=O)/C(C)=C\C)[C@H]12	ZINC000015197764	571734743	/nfs/dbraw/zinc/73/47/43/571734743.db2.gz	WRYLLOROOPMFIC-PJSJVIQWSA-N	0	0	378.421	1.193	1	30	endogenous,in-man	GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)C(=O)/C=C\[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	ZINC000014816596	574413686	/nfs/dbraw/zinc/41/36/86/574413686.db2.gz	NEJKUCWBWUMARI-YCMZOVRNSA-N	0	0	376.405	1.161	1	30	endogenous,in-man	GDEFRN
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC3CCC3)n2)cc1	ZINC000038145046	581098337	/nfs/dbraw/zinc/09/83/37/581098337.db2.gz	VTTJSUDCCDBRRF-UHFFFAOYSA-N	0	0	399.476	1.833	1	30		GDEFRN
C[S@](=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1	ZINC000014971128	210136014	/nfs/dbraw/zinc/13/60/14/210136014.db2.gz	RTEXRRVBLWMVBG-MGYFDLHMSA-N	0	0	391.390	1.938	1	30		GDEFRN
COc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3[C@@H]2C(=O)NO)cc1	ZINC000013588258	210071128	/nfs/dbraw/zinc/07/11/28/210071128.db2.gz	ZJOQXNGTEXFLLO-MRXNPFEDSA-N	0	0	378.406	1.194	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)C[C@@H](OC(=O)C3=C[C@H](O)OC3)[C@@H]12	ZINC000085693597	291104812	/nfs/dbraw/zinc/10/48/12/291104812.db2.gz	KOMKVTZGCJDXPN-UKGOXQGOSA-N	0	0	376.405	1.559	1	30	biogenic	GDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H]1O[C@@H](OC)[C@]4([C@H]12)[C@H]([C@H](O)C3=O)C(C)(C)CC[C@@H]4O	ZINC000095914892	291106125	/nfs/dbraw/zinc/10/61/25/291106125.db2.gz	CWCSZGPSAXFLAS-DNJSOIRPSA-N	0	0	378.465	1.028	1	30	biogenic,in-vitro	GDEFRN
COc1ccc2c(c1OC)[C@]13CC(=O)N(C)[C@@]1(CC2)C(OC)=C(OC)C(=O)C3	ZINC000095914116	291108865	/nfs/dbraw/zinc/10/88/65/291108865.db2.gz	SHCZSYHJJAWASJ-SFTDATJTSA-N	0	0	387.432	1.966	1	30	biogenic,in-vitro	GDEFRN
CCCC#Cc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cn1	ZINC000028710412	209179388	/nfs/dbraw/zinc/17/93/88/209179388.db2.gz	OSUWOOMAEHCWGZ-QXAKKESOSA-N	0	0	395.415	1.844	1	30		GDEFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N/N=C/c1cnn2ccc(C#N)cc12	ZINC000082151929	211163069	/nfs/dbraw/zinc/16/30/69/211163069.db2.gz	ZIADOUJVFAAIHL-GIJQJNRQSA-N	0	0	384.377	1.735	1	30		GDEFRN
CO/N=C1\CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1C[NH3+]	ZINC000027192437	210511304	/nfs/dbraw/zinc/51/13/04/210511304.db2.gz	BGKGCFNWPJYMSK-FKPZHPNYSA-N	0	0	388.399	1.571	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C=C[C@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@H]12)O3	ZINC000100776061	571821310	/nfs/dbraw/zinc/82/13/10/571821310.db2.gz	ZXQIVEHVNKQIIU-ULYIMMCSSA-N	0	0	376.405	1.318	1	30	endogenous,in-man	GDEFRN
COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)CCC(=O)OC)C(=O)C2=CO1	ZINC000013815590	210092574	/nfs/dbraw/zinc/09/25/74/210092574.db2.gz	WYRVXUZELYCAMB-PXPVJAHISA-N	0	0	376.361	1.320	3	30		GDEFRN
Cc1ccc(S(=O)(=O)N2Cc3cc(O)c(O)cc3C[C@@H]2C(=O)NO)s1	ZINC000013472396	210062374	/nfs/dbraw/zinc/06/23/74/210062374.db2.gz	ZMXAYLUOEMINNC-LLVKDONJSA-N	0	0	384.435	1.089	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)O3	ZINC000085690396	291104308	/nfs/dbraw/zinc/10/43/08/291104308.db2.gz	FOXMBTYSHJGTCJ-CEUJAJLVSA-N	0	0	376.405	1.606	1	30	biogenic	GDEFRN
C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(CO)CC/C=C(/C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	ZINC000005831695	209191108	/nfs/dbraw/zinc/19/11/08/209191108.db2.gz	CWNJPEXNWXFLHM-CCUPCGNPSA-N	0	0	378.421	1.195	1	30		GDEFRN
CN1c2ccc(C#CCCCC(=O)NO)cc2C(c2ccccc2)=N[C@H](O)C1=O	ZINC000096916620	212076370	/nfs/dbraw/zinc/07/63/70/212076370.db2.gz	VAYFPVNIXNPVGX-OAQYLSRUSA-N	0	0	391.427	1.846	1	30		GDEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCSCC[C@H]2C(=O)NO)cc1	ZINC000028335020	209179544	/nfs/dbraw/zinc/17/95/44/209179544.db2.gz	KRUUUOUZTDKUCF-HNNXBMFYSA-N	0	0	384.479	1.090	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(O)O[C@@](C)(C[C@@H]3OC)C[C@@H](OC(=O)C(C)C)[C@@H]12	ZINC000013585399	209164436	/nfs/dbraw/zinc/16/44/36/209164436.db2.gz	OIZDLBIQXNXOLL-HVNKXVMQSA-N	0	0	380.437	1.885	1	30	biogenic	GDEFRN
C=C1C(=O)O[C@H]2/C=C(/C)C(=O)[C@@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000169369879	211637430	/nfs/dbraw/zinc/63/74/30/211637430.db2.gz	RFSYEWLTJLURJR-GPSFEMRQSA-N	0	0	376.405	1.400	1	30		GDEFRN
N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(C#CCCO)c(O)cc41)[C@@H]32	ZINC000096916993	211351493	/nfs/dbraw/zinc/35/14/93/211351493.db2.gz	SGPOEPNTXKKTLP-NJDAHSKKSA-N	0	0	379.412	1.879	1	30		GDEFRN
O=C1[C@H](NS(=O)(=O)c2ccc(Oc3ccncc3)cc2)CC=CCN1O	ZINC000073166890	211125798	/nfs/dbraw/zinc/12/57/98/211125798.db2.gz	NSMCPQNAHIFGCB-MRXNPFEDSA-N	0	0	375.406	1.699	1	30		GDEFRN
CC(C)[C@H](C(=O)NO)N(CCN(C)C)S(=O)(=O)c1ccc2ccccc2c1	ZINC000073142176	211123715	/nfs/dbraw/zinc/12/37/15/211123715.db2.gz	IVBBTZQIKSRCPC-GOSISDBHSA-N	0	0	393.509	1.922	1	30		GDEFRN
Cc1cc(O)cc(O)c1C(=O)O[C@@]1(C)C(=O)C=C2C=C(/C=C\CO)OC=C2C1=O	ZINC000073105895	211123821	/nfs/dbraw/zinc/12/38/21/211123821.db2.gz	NXJNWGPNUAVXHT-YOXWTLATSA-N	0	0	398.367	1.746	1	30		GDEFRN
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)C/C(=C2\C(=O)Nc3ccccc32)C1=O	ZINC000013740597	210088280	/nfs/dbraw/zinc/08/82/80/210088280.db2.gz	NMDGEPVFVYVILO-RBNQXFGJSA-N	0	0	392.367	1.105	1	30		GDEFRN
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC	ZINC000013731979	210086810	/nfs/dbraw/zinc/08/68/10/210086810.db2.gz	QSPKCQZWRFZKMG-IKGGRYGDSA-N	0	0	394.537	1.984	1	30		GDEFRN
O=C(NO)[C@@H]1c2ccc(O)cc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000013588263	210071180	/nfs/dbraw/zinc/07/11/80/210071180.db2.gz	YVJXBWDNNWDVMN-HNNXBMFYSA-N	0	0	393.377	1.094	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000095912800	291105037	/nfs/dbraw/zinc/10/50/37/291105037.db2.gz	BSBUOIJYJTWEHV-MLQWURLWSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)[C@@]23[C@@H]4O[C@@H](C)O[C@]25OC[C@@]2([C@H]([C@@H]5O)C(C)(C)CC[C@@H]2O)[C@@H]3CC[C@@H]14	ZINC000095911195	291105451	/nfs/dbraw/zinc/10/54/51/291105451.db2.gz	PRNDKTYPVUYEHT-IZKVZOQZSA-N	0	0	390.476	1.784	1	30	biogenic,in-vitro	GDEFRN
C=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@@H](CC2)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O	ZINC000095913448	291106116	/nfs/dbraw/zinc/10/61/16/291106116.db2.gz	SNTVGNFMKOQVDU-ZRKFOODXSA-N	0	0	390.476	1.976	1	30	biogenic,in-vitro	GDEFRN
C=C(C)C(=O)O[C@@H]1C[C@H](COC(C)=O)[C@@H]2CC=C(CO)[C@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000096904478	212076925	/nfs/dbraw/zinc/07/69/25/212076925.db2.gz	ZQPFGMDYYNTUEJ-RWLNFDPSSA-N	0	0	390.432	1.710	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(O)O[C@@](C)(C[C@@H]3O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000013685012	209163753	/nfs/dbraw/zinc/16/37/53/209163753.db2.gz	YSKMZKDBKXBPFM-HCGNKCLASA-N	0	0	378.421	1.541	1	30		GDEFRN
COc1ccc(CCN(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1	ZINC000095563644	211276346	/nfs/dbraw/zinc/27/63/46/211276346.db2.gz	CJXFMZZXKYQAND-UHFFFAOYSA-N	0	0	394.449	1.443	1	30		GDEFRN
N#Cc1cc2c(nc1N1CCOCC1)sc1c2nnnc1N1CCSCC1	ZINC000027524348	210514508	/nfs/dbraw/zinc/51/45/08/210514508.db2.gz	DSMWMTQPVDZCPL-UHFFFAOYSA-N	0	0	399.505	1.896	1	30		GDEFRN
COc1ccc2c(c1Cl)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)N2	ZINC000013470477	210062780	/nfs/dbraw/zinc/06/27/80/210062780.db2.gz	PNRPHJODAJMHCK-UHFFFAOYSA-N	0	0	380.813	1.764	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1[C@@H](O)C3	ZINC000033829876	291105038	/nfs/dbraw/zinc/10/50/38/291105038.db2.gz	LQXDPFOVHUBZHG-BFJLLNSXSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)O3	ZINC000085723970	291104300	/nfs/dbraw/zinc/10/43/00/291104300.db2.gz	JTSKIMMXAAHGJK-SOLUEQQZSA-N	0	0	380.437	1.622	1	30	biogenic	GDEFRN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(F)c3)NC(=O)NC1=O)C2	ZINC000064549271	212074851	/nfs/dbraw/zinc/07/48/51/212074851.db2.gz	GMRHTWNZRNDTLI-OAQYLSRUSA-N	0	0	393.374	1.420	1	30		GDEFRN
C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(Cc2ccco2)C1=O	ZINC000095571448	212067882	/nfs/dbraw/zinc/06/78/82/212067882.db2.gz	DBFUVWKNEDZWFF-VFNWGFHPSA-N	0	0	384.432	1.995	3	30		GDEFRN
C#CCNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)[C@@H](CCCO)[C@H](OCC)O1	ZINC000013656433	209163322	/nfs/dbraw/zinc/16/33/22/209163322.db2.gz	ILZZDPMKCSMWGM-WHSLLNHNSA-N	0	0	387.432	1.914	3	30		GDEFRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	ZINC000169332209	211485682	/nfs/dbraw/zinc/48/56/82/211485682.db2.gz	MEZCUMCMVYZPAH-YPNUWOGASA-N	0	0	380.456	1.730	1	30		GDEFRN
CC(=O)NC[C@H]1CN(c2ccc(N3C/C(=N\O)C4(CC4)C3)c(F)c2)C(=O)O1	ZINC000040395601	210786959	/nfs/dbraw/zinc/78/69/59/210786959.db2.gz	SQFRSMAGYTVSSN-JEEMYIIMSA-N	0	0	376.388	1.717	1	30		GDEFRN
COC1=C[C@@H](C)[C@H]2C[C@@H]3O[C@@H](O)C[C@@H]4[C@@H](C)C(=O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000014613623	571715828	/nfs/dbraw/zinc/71/58/28/571715828.db2.gz	ZXEXAUWPQPJYJZ-QRTQLCPTSA-N	0	0	378.465	1.687	1	30	endogenous,in-man	GDEFRN
CS(=O)(=O)N[C@H](Cc1cccs1)C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000013780270	210090259	/nfs/dbraw/zinc/09/02/59/210090259.db2.gz	MRAGOGINUXYQRY-GOEBONIOSA-N	0	0	380.491	1.135	1	30		GDEFRN
[NH3+]CCCC[C@@H](S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)[O-]	ZINC000013756705	210088002	/nfs/dbraw/zinc/08/80/02/210088002.db2.gz	SXPUZDXLVGBRTH-OWCLPIDISA-N	0	0	393.509	1.347	1	30		GDEFRN
O=C1OCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(COCC1=O)N2	ZINC000013580045	210069023	/nfs/dbraw/zinc/06/90/23/210069023.db2.gz	ICYHUFIOOVJJSS-CYBMUJFWSA-N	0	0	380.169	1.939	1	30		GDEFRN
C=C1[C@H]2C[C@@]3([C@@H]1OC(C)=O)[C@@H](CC2)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O	ZINC000028536310	291106140	/nfs/dbraw/zinc/10/61/40/291106140.db2.gz	KNRAGAKNFNKKQF-ZRKFOODXSA-N	0	0	388.460	1.752	1	30	biogenic,in-vitro	GDEFRN
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1	ZINC000001483837	209331054	/nfs/dbraw/zinc/33/10/54/209331054.db2.gz	FTIYYJYCHWIXRZ-UHFFFAOYSA-N	0	0	392.433	1.812	1	30		GDEFRN
C=C(C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C\[C@H]2OC(=O)[C@H](C)[C@@H]21)[C@@H](O)CO	ZINC000169363660	209183938	/nfs/dbraw/zinc/18/39/38/209183938.db2.gz	IEIQVTKGRCQFFO-DHUFPAPBSA-N	0	0	380.437	1.034	1	30		GDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H](C(=O)C3)C(C)(C)[C@@H](O)C[C@@H]1OC(C)=O	ZINC000095591122	212069218	/nfs/dbraw/zinc/06/92/18/212069218.db2.gz	SVWPKCXWHMSHSH-BGNALAMCSA-N	0	0	392.492	1.608	1	30		GDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@]1(C)[C@H](O)C[C@H](OC(C)=O)C(=C)[C@H]21	ZINC000040392666	212041769	/nfs/dbraw/zinc/04/17/69/212041769.db2.gz	ZUUNDLVXTQYYJK-FBGIEJIUSA-N	0	0	392.448	1.931	1	30	biogenic,in-vitro	GDEFRN
CN1CCN(C2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1	ZINC000169340437	211635388	/nfs/dbraw/zinc/63/53/88/211635388.db2.gz	YGZBKVXCMOIONB-UHFFFAOYSA-N	0	0	375.428	1.955	1	30		GDEFRN
CCCCCCCCOc1ccc(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000095591985	211280048	/nfs/dbraw/zinc/28/00/48/211280048.db2.gz	ODANVHCQYDWNSX-CXQPBAHBSA-N	0	0	384.469	1.605	1	30		GDEFRN
Cc1c(-c2ccccc2)ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c1=O	ZINC000084618992	211170874	/nfs/dbraw/zinc/17/08/74/211170874.db2.gz	DCYOAULVEYOQRP-GOSISDBHSA-N	0	0	378.450	1.523	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@]1(C)CCC[C@](C)(C=O)[C@H]1C[C@H]3O	ZINC000071317995	211045526	/nfs/dbraw/zinc/04/55/26/211045526.db2.gz	QJBKPRHBVCZXKX-UNZHOANCSA-N	0	0	390.476	1.817	1	30		GDEFRN
COC1=C[C@H](C)[C@H]2C[C@@H]3O[C@@H](O)C[C@@H]4[C@@H](C)C(=O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000014613624	571715702	/nfs/dbraw/zinc/71/57/02/571715702.db2.gz	ZXEXAUWPQPJYJZ-CHHRQJMVSA-N	0	0	378.465	1.687	1	30	endogenous,in-man	GDEFRN
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](C[C@@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	ZINC000017352996	210209181	/nfs/dbraw/zinc/20/91/81/210209181.db2.gz	ABUISBDTYAZRHY-TXJOGLPVSA-N	0	0	396.430	1.598	1	30		GDEFRN
CC[C@@H](C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(CO)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]32	ZINC000013585390	210071469	/nfs/dbraw/zinc/07/14/69/210071469.db2.gz	FWKGPPOTRXBIAH-ZLVNKWPSSA-N	0	0	378.421	1.232	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	ZINC000103550592	291104197	/nfs/dbraw/zinc/10/41/97/291104197.db2.gz	GVAUAUADYIZTTD-FEHLFCEJSA-N	0	0	378.421	1.193	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2[C@H]1[C@H]1O[C@H]1[C@H](C)[C@](O)(C(=O)/C=C/C)[C@H]2OC(=O)/C(C)=C\C	ZINC000095099474	291104792	/nfs/dbraw/zinc/10/47/92/291104792.db2.gz	BHTATZDUYXWHPP-PTGDXFDLSA-N	0	0	376.405	1.256	1	30	biogenic,in-vitro	GDEFRN
CNC(=[NH2+])N1C=CC[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@](O)(C=O)[C@@H]4CCC[C@H](CC1)[C@]342	ZINC000103524854	291108453	/nfs/dbraw/zinc/10/84/53/291108453.db2.gz	CXVLZUFEWSHYKT-RJQXWKFJSA-N	0	0	399.491	1.888	1	30	biogenic,in-vitro	GDEFRN
C=CCONC(=O)c1nn(S(=O)(=O)NCCCC)c2c3c[nH]nc3ccc12	ZINC000028126917	209181286	/nfs/dbraw/zinc/18/12/86/209181286.db2.gz	ZUPLIVGNVOWXJE-UHFFFAOYSA-N	0	0	392.441	1.243	1	30		GDEFRN
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(C)c1ccc(C(=O)[O-])cc21	ZINC000095558782	212068041	/nfs/dbraw/zinc/06/80/41/212068041.db2.gz	ORLAOQARBWRWFG-CQSZACIVSA-N	0	0	393.447	1.537	1	30		GDEFRN
CN(C)CC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1	ZINC000028525292	209179302	/nfs/dbraw/zinc/17/93/02/209179302.db2.gz	PTJIHCQTILNARU-UHFFFAOYSA-N	0	0	385.449	1.238	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000027442632	209177808	/nfs/dbraw/zinc/17/78/08/209177808.db2.gz	XJSNMNOZZVKJNO-BJRGIHMXSA-N	0	0	396.480	1.130	1	30		GDEFRN
CC(C)(C)C#C[C@H](CC(=O)[O-])NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1	ZINC000013741913	209163025	/nfs/dbraw/zinc/16/30/25/209163025.db2.gz	CVKYGTKNXPJQJB-OAHLLOKOSA-N	0	0	386.452	1.698	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	ZINC000095914745	211282973	/nfs/dbraw/zinc/28/29/73/211282973.db2.gz	LRAPSEMSDUSGKJ-ZNOXZNBMSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
Cc1cc(C)cc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c1	ZINC000084596463	211170638	/nfs/dbraw/zinc/17/06/38/211170638.db2.gz	UOQOEDOPLCUDSO-LJQANCHMSA-N	0	0	392.477	1.831	1	30		GDEFRN
Cn1c(=O)cc(-c2ccncn2)nc1N1CCO[C@@H](c2ccc(C#N)cc2F)C1	ZINC000103241140	136190931	/nfs/dbraw/zinc/19/09/31/136190931.db2.gz	FBYAMCXCCZZPAA-GOSISDBHSA-N	0	0	392.394	1.826	1	30		GDEFRN
CC(=O)NC[C@H]1CN(c2cc(F)c(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1	ZINC000146599537	136193019	/nfs/dbraw/zinc/19/30/19/136193019.db2.gz	DWURJKFVKJZTNV-NSHDSACASA-N	0	0	383.326	1.858	1	30		GDEFRN
CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(F)cc1	ZINC000028563085	221680072	/nfs/dbraw/zinc/68/00/72/221680072.db2.gz	FSFBEWOGJFNIBY-SOUVJXGZSA-N	0	0	385.436	1.309	1	30		GDEFRN
COc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3[C@H]2C(=O)NO)cc1	ZINC000013588259	210071436	/nfs/dbraw/zinc/07/14/36/210071436.db2.gz	ZJOQXNGTEXFLLO-INIZCTEOSA-N	0	0	378.406	1.194	1	30		GDEFRN
C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	ZINC000013478719	210063557	/nfs/dbraw/zinc/06/35/57/210063557.db2.gz	KONNMESTHYLPRQ-UZLBHIALSA-N	0	0	395.419	1.064	3	30		GDEFRN
CN1c2ccc(C#CCCCC(=O)NO)cc2C(c2ccccc2)=N[C@H](N)C1=O	ZINC000096917076	212076293	/nfs/dbraw/zinc/07/62/93/212076293.db2.gz	PKFJHSNYEZYYGI-NRFANRHFSA-N	0	0	390.443	1.812	1	30		GDEFRN
CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CC)CC2)cc1	ZINC000013586056	209165118	/nfs/dbraw/zinc/16/51/18/209165118.db2.gz	URNZIKDWYXXADG-UHFFFAOYSA-N	0	0	380.466	1.222	1	30		GDEFRN
C#CCNC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)[C@H](CCCO)[C@@H](OCC)O1	ZINC000013656568	209164857	/nfs/dbraw/zinc/16/48/57/209164857.db2.gz	ILZZDPMKCSMWGM-QYWGDWMGSA-N	0	0	387.432	1.914	3	30		GDEFRN
COc1ccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)C(=O)/C2=N/O)cc1	ZINC000102965640	211419312	/nfs/dbraw/zinc/41/93/12/211419312.db2.gz	CEGOSBRGOCKRMF-SSPLZPMDSA-N	0	0	383.360	1.662	1	30		GDEFRN
CC(C)CCN([C@H](CO)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1	ZINC000073142183	211123982	/nfs/dbraw/zinc/12/39/82/211123982.db2.gz	FUOOTOLTPDFGCS-QGZVFWFLSA-N	0	0	380.466	1.743	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC(=O)[C@@]12C	ZINC000169366155	212114019	/nfs/dbraw/zinc/11/40/19/212114019.db2.gz	RKAKAOPQXRZPIN-QYOTVFAJSA-N	0	0	394.464	1.338	1	30		GDEFRN
C[C@H](C(=O)NO)N1CCNc2cc(OCc3ccccc3)ccc2S1(=O)=O	ZINC000013518130	221270616	/nfs/dbraw/zinc/27/06/16/221270616.db2.gz	KFIXLPNCOAUSPO-CYBMUJFWSA-N	0	0	391.449	1.576	1	30		GDEFRN
C=C(CCO)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@@H](C=O)[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]21	ZINC000028972321	221687543	/nfs/dbraw/zinc/68/75/43/221687543.db2.gz	OWTWBLYOTMJQME-FZMJLHJISA-N	0	0	380.437	1.011	1	30		GDEFRN
C=CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(F)cc2)C[C@@H](CO)O1	ZINC000061906565	222062396	/nfs/dbraw/zinc/06/23/96/222062396.db2.gz	TWMICXRIPIOWTO-DLBZAZTESA-N	0	0	398.442	1.955	3	30		GDEFRN
CO/N=C1\C[C@@H]([NH3+])CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1	ZINC000066102314	222137203	/nfs/dbraw/zinc/13/72/03/222137203.db2.gz	FMDBRRXXNIHBGV-IMOSQQSRSA-N	0	0	389.387	1.109	1	30		GDEFRN
N#Cc1cnn(CCN2COc3cc4c(cc3C2=O)O[C@H]2CCCN2C4=O)c1	ZINC000072174953	222216165	/nfs/dbraw/zinc/21/61/65/222216165.db2.gz	TXUILSNDTOPSRQ-KRWDZBQOSA-N	0	0	379.376	1.202	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12CC[C@H](O)C(C)(C)[C@H]1[C@H](O)[C@H]3O[C@@H]2OC	ZINC000095910152	291105442	/nfs/dbraw/zinc/10/54/42/291105442.db2.gz	ZICFDQGMGPQQGJ-BHOHCADESA-N	0	0	378.465	1.028	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@](C)(OC(C)=O)[C@H]1[C@@H](OC)C=C(C)[C@@H]21	ZINC000038795285	291104613	/nfs/dbraw/zinc/10/46/13/291104613.db2.gz	SDFSRLRVBFJUAZ-MFGYTLRQSA-N	0	0	378.421	1.949	1	30	biogenic,in-vitro	GDEFRN
C=C1C[C@H](C[C@](C)(O)[C@@H](O)COc2ccc3ccc(=O)oc3c2O)OC1=O	ZINC000015212082	291105526	/nfs/dbraw/zinc/10/55/26/291105526.db2.gz	TUZIOBDADOLYSB-UHYGZKCKSA-N	0	0	376.361	1.251	1	30	biogenic,in-vitro	GDEFRN
CC(=O)C[C@H]1CCC(=O)/C=C\C(=O)O[C@H](CC(C)=O)CCC(=O)/C=C/C(=O)O1	ZINC000018038275	212148987	/nfs/dbraw/zinc/14/89/87/212148987.db2.gz	CFDVIOQSLRJWSU-LAQBYPSYSA-N	0	0	392.404	1.593	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(\C)[C@H](CO)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	ZINC000169293462	212112697	/nfs/dbraw/zinc/11/26/97/212112697.db2.gz	SHOYICCSUKVOSJ-ZPMYXVBSSA-N	0	0	392.448	1.202	1	30		GDEFRN
C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Br)c3)n2C)n(C)c1=O	ZINC000013776417	212097616	/nfs/dbraw/zinc/09/76/16/212097616.db2.gz	MSBFTZNWTMZHRK-CMDGGOBGSA-N	0	0	399.248	2.000	1	30		GDEFRN
CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2cnc(C#N)cc2c1C	ZINC000013740827	221287275	/nfs/dbraw/zinc/28/72/75/221287275.db2.gz	QBEZNPSUEOUWPW-NRFANRHFSA-N	0	0	388.383	1.655	1	30		GDEFRN
C=CCN1C=C2C(=O)[C@](C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1	ZINC000013816988	221291039	/nfs/dbraw/zinc/29/10/39/221291039.db2.gz	ZENLPJZFOKRYOQ-OAQYLSRUSA-N	0	0	385.416	1.999	3	30		GDEFRN
CC(C)=CCC/C(C)=C/C[C@H](O)/C(C)=C/[C@H](O)[C@]12O[C@H]1[C@H](O)C(CO)=C[C@@H]2O	ZINC000072106175	222206237	/nfs/dbraw/zinc/20/62/37/222206237.db2.gz	VTOBGWHJIIZDHV-XMCVGHNMSA-N	0	0	394.508	1.529	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1[C@@H](O)[C@H](OC(C)=O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	ZINC000095914881	291105040	/nfs/dbraw/zinc/10/50/40/291105040.db2.gz	OLPGDLDRTZQCTR-ZNOXZNBMSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000013685015	212098100	/nfs/dbraw/zinc/09/81/00/212098100.db2.gz	IWAWQWJSLDZVRM-WEYVRFMXSA-N	0	0	378.421	1.542	1	30	biogenic	GDEFRN
CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@@H]12	ZINC000007998619	221022442	/nfs/dbraw/zinc/02/24/42/221022442.db2.gz	GKUBETUITWYMSG-JWZVZGFCSA-N	0	0	380.485	1.566	1	30		GDEFRN
NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000013603129	221277261	/nfs/dbraw/zinc/27/72/61/221277261.db2.gz	NITAUHAUSHVTPT-UHFFFAOYSA-N	0	0	382.257	1.897	1	30	in-vitro	GDEFRN
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccs1	ZINC000013863177	221293157	/nfs/dbraw/zinc/29/31/57/221293157.db2.gz	YUIYGHKRQOONHJ-JTQLQIEISA-N	0	0	385.423	1.741	1	30		GDEFRN
CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCC)C[C@@H]2C(=O)NO)cc1	ZINC000027618642	221657440	/nfs/dbraw/zinc/65/74/40/221657440.db2.gz	XJMLKUIRAXOATH-YZYPPFLQSA-N	0	0	399.469	1.526	1	30		GDEFRN
O=C(CN1C(=O)[C@@H](Cc2ccccc2)NC2(C1=O)C1CC3CC(C1)CC2C3)NO	ZINC000072108053	222205684	/nfs/dbraw/zinc/20/56/84/222205684.db2.gz	RZJSIRBRDNFWKZ-GUXSZLOWSA-N	0	0	397.475	1.256	1	30		GDEFRN
COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)[C@@H](O)[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C	ZINC000072178163	222216661	/nfs/dbraw/zinc/21/66/61/222216661.db2.gz	CWVPFDLFQUVWQC-ZUEPXWORSA-N	0	0	392.448	1.011	1	30		GDEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Br)cc1	ZINC000073138515	222267198	/nfs/dbraw/zinc/26/71/98/222267198.db2.gz	JTDHJTRULHQQAD-UHFFFAOYSA-N	0	0	397.254	1.664	1	30		GDEFRN
C=C1C(=O)O[C@@H]2C3=C(CO)CCC=C3C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	ZINC000095913573	291104612	/nfs/dbraw/zinc/10/46/12/291104612.db2.gz	NPCMMEZEQNYOCP-WIBLELIRSA-N	0	0	388.416	1.918	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](OC(=O)CC(=O)OCC)[C@H]12	ZINC000028016795	212108657	/nfs/dbraw/zinc/10/86/57/212108657.db2.gz	HZYCZLFEQRZEAU-REVFHPTJSA-N	0	0	378.421	1.974	1	30		GDEFRN
C=C(CO)[C@H]1Cc2cc3c(cc2O1)OC[C@]1(O)c2cc4c(cc2O[C@H]31)OCO4	ZINC000014439317	212098931	/nfs/dbraw/zinc/09/89/31/212098931.db2.gz	DJHQWCYVXKGRAS-IFZYUDKTSA-N	0	0	382.368	1.981	1	30		GDEFRN
Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)cc(C)n1	ZINC000013490357	221270605	/nfs/dbraw/zinc/27/06/05/221270605.db2.gz	QFBSFEVNNJBNOX-MSOLQXFVSA-N	0	0	384.436	1.463	1	30		GDEFRN
CCCc1cc(C(=O)N[C@@H](CO)C(=O)NO)cc(OC(F)(F)F)c1OC	ZINC000026840473	221647992	/nfs/dbraw/zinc/64/79/92/221647992.db2.gz	JMJREAKXLBVPAR-JTQLQIEISA-N	0	0	380.319	1.142	1	30		GDEFRN
COc1cc(C2CCN(C(C)=O)CC2)c(C(F)(F)F)cc1C(=O)N=C(N)N	ZINC000095556692	222355021	/nfs/dbraw/zinc/35/50/21/222355021.db2.gz	YJSNLCXICDTNMR-UHFFFAOYSA-N	0	0	386.374	1.854	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1C(=O)C3	ZINC000095590482	222358589	/nfs/dbraw/zinc/35/85/89/222358589.db2.gz	YTAFABTWZSCKAH-SAOFKRMYSA-N	0	0	390.476	1.817	1	30		GDEFRN
CN1c2ccc(C#CCCCC(=O)NO)cc2C(c2ccccc2)=N[C@@H](N)C1=O	ZINC000096917078	222430520	/nfs/dbraw/zinc/43/05/20/222430520.db2.gz	PKFJHSNYEZYYGI-OAQYLSRUSA-N	0	0	390.443	1.812	1	30		GDEFRN
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	ZINC000169332207	222535252	/nfs/dbraw/zinc/53/52/52/222535252.db2.gz	MEZCUMCMVYZPAH-MEHMZKOBSA-N	0	0	380.456	1.730	1	30		GDEFRN
C[NH2+][C@@H]1CCN(c2ccc3c(=O)c(C(=O)[O-])cn(C4CC4)c3n2)C/C1=N\OC	ZINC000095590426	536378463	/nfs/dbraw/zinc/37/84/63/536378463.db2.gz	NIRXCSPDYFUILM-CVZTXRPJSA-N	0	0	385.424	1.230	1	30		GDEFRN
C=CCOc1ccc([C@H]2c3c([nH][nH]c3=O)C[C@@](C)(O)[C@@H]2C(=O)OC)cc1OC	ZINC000031896560	212108997	/nfs/dbraw/zinc/10/89/97/212108997.db2.gz	AZPFPGITHOVFNR-RIFZZMRRSA-N	0	0	388.420	1.917	1	30		GDEFRN
C#CCn1c(=O)c2c(nc3n2CCCN3c2cc(OC)cc(OC)c2)n(C)c1=O	ZINC000103251258	212081607	/nfs/dbraw/zinc/08/16/07/212081607.db2.gz	HDWCQZONLVDJQX-UHFFFAOYSA-N	0	0	395.419	1.089	1	30		GDEFRN
CSCC[C@@H]1NC(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)NC1=O	ZINC000040752806	221930478	/nfs/dbraw/zinc/93/04/78/221930478.db2.gz	WVRNOXFURUJFGV-VOJFVSQTSA-N	0	0	388.470	1.173	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@H]12	ZINC000136597423	222526705	/nfs/dbraw/zinc/52/67/05/222526705.db2.gz	JXMKTEYFXIBRKC-FUCPOMDDSA-N	0	0	376.405	1.605	1	30		GDEFRN
COc1c([O-])c2c(O)cc(-c3ccc(O)cc3)oc-2c(CCNC(N)=[NH2+])c1=O	ZINC000085633032	291109742	/nfs/dbraw/zinc/10/97/42/291109742.db2.gz	ULGOLBDOVHOSTN-UHFFFAOYSA-N	0	0	385.376	1.401	1	30	biogenic,in-vitro	GDEFRN
COc1ccc(S(=O)(=O)N(Cc2ccccn2)[C@@H](C(=O)NO)C(C)C)cc1	ZINC000000581385	212163616	/nfs/dbraw/zinc/16/36/16/212163616.db2.gz	ALGODWWXKQXHJA-QGZVFWFLSA-N	0	0	393.465	1.811	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(O)O[C@@](C)(C[C@@H]3OC)C[C@@H](OC(=O)C(C)C)[C@@H]12	ZINC000169348663	212112770	/nfs/dbraw/zinc/11/27/70/212112770.db2.gz	OIZDLBIQXNXOLL-IWOWQOFKSA-N	0	0	380.437	1.885	1	30		GDEFRN
C=C1[C@@H](OC(C)=O)[C@]23[C@H](O)[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000035932276	212111861	/nfs/dbraw/zinc/11/18/61/212111861.db2.gz	CURUPWUJKYCHHO-XGALNGSSSA-N	0	0	394.508	1.402	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027438273	212107652	/nfs/dbraw/zinc/10/76/52/212107652.db2.gz	JFEOACVPLVLNTI-OIMLCLNSSA-N	0	0	396.480	1.130	1	30		GDEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCCSC[C@@H]2C(=O)NO)cc1	ZINC000028343500	212109428	/nfs/dbraw/zinc/10/94/28/212109428.db2.gz	UFYJMKIWYONTIU-OAHLLOKOSA-N	0	0	384.479	1.090	1	30		GDEFRN
C#CCn1c(/C=C/c2cccc(Cl)c2)nc2c1c(=O)n(CC#C)c(=O)n2C	ZINC000013776414	212097632	/nfs/dbraw/zinc/09/76/32/212097632.db2.gz	MUICHXSTXRYQBR-MDZDMXLPSA-N	0	0	378.819	1.987	1	30		GDEFRN
COC(=O)C[C@H](S)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000013731992	221286040	/nfs/dbraw/zinc/28/60/40/221286040.db2.gz	DLDFWLUSJDXUSN-PMPSAXMXSA-N	0	0	380.510	1.723	1	30		GDEFRN
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	ZINC000017353000	221384226	/nfs/dbraw/zinc/38/42/26/221384226.db2.gz	ABUISBDTYAZRHY-FBHBOGHOSA-N	0	0	396.430	1.598	1	30		GDEFRN
Cc1cc(-c2ccccc2)cc(=O)n1CC[C@](C)(C(=O)NO)S(C)(=O)=O	ZINC000084618996	222317858	/nfs/dbraw/zinc/31/78/58/222317858.db2.gz	QCZRFSNKNYAKRS-GOSISDBHSA-N	0	0	378.450	1.523	1	30		GDEFRN
CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O	ZINC000102845350	222486416	/nfs/dbraw/zinc/48/64/16/222486416.db2.gz	ZTEURKXXDKLATO-MQTDWTRHSA-N	0	0	386.448	1.332	1	30		GDEFRN
Oc1cccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1	ZINC000033395652	526356949	/nfs/dbraw/zinc/35/69/49/526356949.db2.gz	FIURPTDRHKSEQS-ZHZULCJRSA-N	0	0	384.440	1.301	1	30		GDEFRN
CC(C)CC[C@]1(O)[C@@]2(O)C(=O)O[C@]13C(=Cc1cccc(O)c1[C@@H]3O)C(=O)[C@H]2C	ZINC000006030463	560204589	/nfs/dbraw/zinc/20/45/89/560204589.db2.gz	YKZYUGMAWQCYJT-YLTIULKXSA-N	0	0	388.416	1.235	1	30	in-vitro	GDEFRN
CC(=O)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO	ZINC000049089777	581096044	/nfs/dbraw/zinc/09/60/44/581096044.db2.gz	RLHOCYLKSSHKMW-QGZVFWFLSA-N	0	0	391.449	1.032	1	30		GDEFRN
C[N+]1([O-])CCc2cc3c(cc2[C@@]12OC(=O)c1c4c(ccc1C2=O)OCO4)OCO3	ZINC000014513962	717110236	/nfs/dbraw/zinc/11/02/36/717110236.db2.gz	KWMAYLBHUDXZCB-BGERDNNASA-N	0	0	397.339	1.851	1	30		GDEFRN
COCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000015961625	230894567	/nfs/dbraw/zinc/89/45/67/230894567.db2.gz	QJWPWZFUCGNAMA-HQHQWOAWSA-N	0	0	382.424	1.571	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000004098160	291104196	/nfs/dbraw/zinc/10/41/96/291104196.db2.gz	WGVJNQGTZSPMCY-BZHZVRAUSA-N	0	0	378.421	1.541	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@H]1C)C[C@@]1(C)[C@H](O)C[C@H]3O[C@@]3(C)[C@H]21	ZINC000029134013	212108803	/nfs/dbraw/zinc/10/88/03/212108803.db2.gz	CNJXVHYUWVERGT-COUHMXRCSA-N	0	0	378.421	1.122	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(CO)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	ZINC000101676419	212079479	/nfs/dbraw/zinc/07/94/79/212079479.db2.gz	SRCUUILUHHZYDO-QKWBHGPBSA-N	0	0	378.421	1.434	1	30	biogenic	GDEFRN
N=NC(Nc1ccc(Cl)cc1)NS(=O)(=O)c1cccc2nsnc21	ZINC000006010073	220911944	/nfs/dbraw/zinc/91/19/44/220911944.db2.gz	CRTFIZITNWSRID-UHFFFAOYSA-N	0	0	382.858	1.965	1	30		GDEFRN
O=C(NO)[C@H]1c2ccc(O)cc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000013588262	221275607	/nfs/dbraw/zinc/27/56/07/221275607.db2.gz	YVJXBWDNNWDVMN-OAHLLOKOSA-N	0	0	393.377	1.094	1	30		GDEFRN
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1)NO	ZINC000013808255	221290823	/nfs/dbraw/zinc/29/08/23/221290823.db2.gz	DBYYJEGRUPLGLD-UHFFFAOYSA-N	0	0	383.357	1.430	1	30		GDEFRN
CS(=O)(=O)C[C@H](N[C@@H](c1ccccc1)C(F)(F)F)C(=O)NC1(C#N)CC1	ZINC000014971136	221321485	/nfs/dbraw/zinc/32/14/85/221321485.db2.gz	SLQWQWLTTFJRHB-STQMWFEESA-N	0	0	389.399	1.465	1	30		GDEFRN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2	ZINC000064559287	222074066	/nfs/dbraw/zinc/07/40/66/222074066.db2.gz	FYZPCUXRTDXRBF-HXUWFJFHSA-N	0	0	376.372	1.516	1	30	in-vivo	GDEFRN
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)[C@@H](O)C[C@@](C)(C(=O)OC)[C@H]1C[C@@H]3O	ZINC000084632286	222317781	/nfs/dbraw/zinc/31/77/81/222317781.db2.gz	VGWPXPSFTQHNOH-SNWMAZHOSA-N	0	0	378.465	1.220	1	30		GDEFRN
C#CCCCO/N=C1\C[C@H](O)[C@H](O)[C@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@@H]3CC[C@@H]12	ZINC000195411369	222566698	/nfs/dbraw/zinc/56/66/98/222566698.db2.gz	CNIVQYNHMXWFBJ-JXTYNVNGSA-N	0	0	390.480	1.324	1	30		GDEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]1(C)[C@H]([C@@H](O)C3)C(C)(C)[C@@H](OC(C)=O)C[C@@H]1O	ZINC000028638715	560091654	/nfs/dbraw/zinc/09/16/54/560091654.db2.gz	FFIXBFRNWSCZIU-DRZGNELRSA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C=C[C@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@H]12)O3	ZINC000100776060	571821257	/nfs/dbraw/zinc/82/12/57/571821257.db2.gz	ZXQIVEHVNKQIIU-OKCRRUODSA-N	0	0	376.405	1.318	1	30	endogenous,in-man	GDEFRN
CC1(C)C(=O)N([C@@H]2CCCN(C(N)=O)CC2)C[C@@H]1COc1ccc(C#N)cn1	ZINC000036286228	581091378	/nfs/dbraw/zinc/09/13/78/581091378.db2.gz	UKNWZRZVWPLGHS-HZPDHXFCSA-N	0	0	385.468	1.750	1	30		GDEFRN
Cc1ccc(-c2ccc(S(=O)(=O)[C@@H]3CCOC[C@]3(O)C(=O)NO)cc2)cc1	ZINC000028382070	581092054	/nfs/dbraw/zinc/09/20/54/581092054.db2.gz	JIAWWQZPHLPQPH-IEBWSBKVSA-N	0	0	391.445	1.461	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C=C[C@@](C)(C[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@@H]12)O3	ZINC000085677794	291104193	/nfs/dbraw/zinc/10/41/93/291104193.db2.gz	SALPAPUCIZNSEK-YVBDNWPKSA-N	0	0	376.405	1.557	1	30	biogenic	GDEFRN
CNC(=[NH2+])N1C=C[C@H]2C=C[C@@H]3[C@](O)(C=O)C(C(=O)[O-])=C4C[C@H]5CC[C@@H](C)[C@]43[C@]52C1	ZINC000103524776	291108460	/nfs/dbraw/zinc/10/84/60/291108460.db2.gz	BNIMUIAVSUYWLG-GONRJHGYSA-N	0	0	397.475	1.519	1	30	biogenic,in-vitro	GDEFRN
C=CCOc1ccc([C@@H]2c3c([nH][nH]c3=O)C[C@@](C)(O)[C@@H]2C(=O)OC)cc1OC	ZINC000031896564	212109083	/nfs/dbraw/zinc/10/90/83/212109083.db2.gz	AZPFPGITHOVFNR-OXFYSEKESA-N	0	0	388.420	1.917	1	30		GDEFRN
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)NO)C2CCSCC2)cc1	ZINC000013586012	212098161	/nfs/dbraw/zinc/09/81/61/212098161.db2.gz	PSKIOMJBUJPQBG-MRXNPFEDSA-N	0	0	383.491	1.880	1	30		GDEFRN
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS)NC(=O)OC(C)(C)C	ZINC000005497057	220875759	/nfs/dbraw/zinc/87/57/59/220875759.db2.gz	TWBGMBZSJQCBLC-UONOGXRCSA-N	0	0	382.482	1.710	1	30		GDEFRN
C=CC(C)(C)[C@]12C[C@H]3C(=O)N[C@H](Cc4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	ZINC000014687901	221314360	/nfs/dbraw/zinc/31/43/60/221314360.db2.gz	IQVNREJWRXOHEO-FPSLLJFYSA-N	0	0	391.475	1.953	1	30		GDEFRN
COc1ccc(N(CCC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1	ZINC000060049605	222058040	/nfs/dbraw/zinc/05/80/40/222058040.db2.gz	WRMZKSJPUZZTLF-UHFFFAOYSA-N	0	0	380.422	1.795	1	30		GDEFRN
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)C[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000103212315	222492776	/nfs/dbraw/zinc/49/27/76/222492776.db2.gz	KOCZDKBOPGGJTF-BQTQRSMXSA-N	0	0	380.437	1.515	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]1(C)C(OC(C)=O)=CC(=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000095912826	291105036	/nfs/dbraw/zinc/10/50/36/291105036.db2.gz	FZTDVUIQYMPFGG-CGISSKBPSA-N	0	0	388.460	1.942	1	30	biogenic,in-vitro	GDEFRN
C=C1[C@@H](O)[C@]23C[C@H]1CC(=O)[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](OC(C)=O)[C@@]3(O)OC2	ZINC000095914754	291105888	/nfs/dbraw/zinc/10/58/88/291105888.db2.gz	FEJALDKUBGTFHQ-WJOSLSGOSA-N	0	0	390.476	1.976	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)C[C@@]1(C)[C@H](O)C[C@H]3O[C@@]3(C)[C@H]21	ZINC000029134017	212109935	/nfs/dbraw/zinc/10/99/35/212109935.db2.gz	CNJXVHYUWVERGT-PXUGKSTESA-N	0	0	378.421	1.122	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](O)[C@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000027442650	212108426	/nfs/dbraw/zinc/10/84/26/212108426.db2.gz	XJSNMNOZZVKJNO-UMCIPJCTSA-N	0	0	396.480	1.130	1	30		GDEFRN
C=C(C)C(=O)O[C@@H]1C[C@H](COC(C)=O)[C@H]2CC=C(CO)[C@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000005954899	212080827	/nfs/dbraw/zinc/08/08/27/212080827.db2.gz	ZQPFGMDYYNTUEJ-MGYGNFHQSA-N	0	0	390.432	1.710	1	30		GDEFRN
Cc1c2c(ccc1[N+](=O)[O-])NC(=O)C2=NNc1ccc(S(N)(=O)=O)cc1	ZINC000013470478	221269259	/nfs/dbraw/zinc/26/92/59/221269259.db2.gz	BSGDITXDAFMGGS-UHFFFAOYSA-N	0	0	375.366	1.319	1	30		GDEFRN
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C/C(=N/OC)C[C@@H]([NH3+])C3)c(F)c21	ZINC000066074186	136164284	/nfs/dbraw/zinc/16/42/84/136164284.db2.gz	MYBGGOQPMJRNTC-IMOSQQSRSA-N	0	0	394.378	1.538	1	30		GDEFRN
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C/C(=N\OC)[C@@H](C[NH3+])C3)c(F)c21	ZINC000027106291	221650332	/nfs/dbraw/zinc/65/03/32/221650332.db2.gz	IOTLKXUTZCUFTE-RKADETGJSA-N	0	0	394.378	1.395	1	30		GDEFRN
CN(c1ccccc1)C1=CC(=O)c2c(cnc3c2c(=O)n(C)c(=O)n3C)C1=O	ZINC000064454401	222070169	/nfs/dbraw/zinc/07/01/69/222070169.db2.gz	LTRJBUHOPFHOJE-UHFFFAOYSA-N	0	0	376.372	1.032	1	30		GDEFRN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(F)cc3)NC(=O)NC1=O)C2	ZINC000064549270	222073522	/nfs/dbraw/zinc/07/35/22/222073522.db2.gz	AOGLMYLOFXJKAD-OAQYLSRUSA-N	0	0	393.374	1.420	1	30		GDEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1	ZINC000073166274	222268164	/nfs/dbraw/zinc/26/81/64/222268164.db2.gz	NSQSBRVMWMFEOF-UHFFFAOYSA-N	0	0	382.829	1.320	1	30		GDEFRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	ZINC000169332205	222534944	/nfs/dbraw/zinc/53/49/44/222534944.db2.gz	MEZCUMCMVYZPAH-XHXKULQOSA-N	0	0	380.456	1.730	1	30		GDEFRN
COC1=C[C@H](C)[C@@H]2C[C@@H]3O[C@@H](O)C[C@@H]4[C@@H](C)C(=O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@]43C	ZINC000014613622	571715834	/nfs/dbraw/zinc/71/58/34/571715834.db2.gz	ZXEXAUWPQPJYJZ-UDELRCGXSA-N	0	0	378.465	1.687	1	30	endogenous,in-man	GDEFRN
C#CCSc1nc2cc(Cl)c(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000032138373	212109413	/nfs/dbraw/zinc/10/94/13/212109413.db2.gz	XILAHFMFYVUYJO-AAVRWANBSA-N	0	0	389.260	1.680	1	30		GDEFRN
C=C(C)[C@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	ZINC000028969829	212108967	/nfs/dbraw/zinc/10/89/67/212108967.db2.gz	YNYCJXFJTBMLCP-GOSISDBHSA-N	0	0	376.434	1.927	1	30		GDEFRN
CCCCCC/C=C\c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405284	221189254	/nfs/dbraw/zinc/18/92/54/221189254.db2.gz	MZAPRKPIBOJSHM-HLKQRGBTSA-N	0	0	377.445	1.004	1	30		GDEFRN
CN1[C@@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(F)ccc2S1(=O)=O	ZINC000013864469	221293347	/nfs/dbraw/zinc/29/33/47/221293347.db2.gz	ISFKXYCVWVEOCQ-DLBZAZTESA-N	0	0	390.436	1.297	1	30		GDEFRN
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](Cc4c[nH]cn4)C(=O)N3[C@@H]1Nc1ccccc12	ZINC000014687905	221314134	/nfs/dbraw/zinc/31/41/34/221314134.db2.gz	IQVNREJWRXOHEO-ODHOGUPTSA-N	0	0	391.475	1.953	1	30		GDEFRN
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)=O)cc1	ZINC000146296395	136192722	/nfs/dbraw/zinc/19/27/22/136192722.db2.gz	LHVGQYFMRYUXMR-SFHVURJKSA-N	0	0	398.488	1.769	1	30		GDEFRN
Cc1c(=O)[nH]c(=O)n(COCN(CC#N)CC#N)c1SC1CCCCC1	ZINC000028120475	221669099	/nfs/dbraw/zinc/66/90/99/221669099.db2.gz	WUXVWHAVPQBTHG-UHFFFAOYSA-N	0	0	377.470	1.551	1	30		GDEFRN
CO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N(C)C)cc2)CC1	ZINC000028824173	221684521	/nfs/dbraw/zinc/68/45/21/221684521.db2.gz	KMAPEJNBAFIOFF-FSJBWODESA-N	0	0	398.471	1.459	1	30		GDEFRN
CC[C@@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@H](O)C2=CO1	ZINC000036374817	522396044	/nfs/dbraw/zinc/39/60/44/522396044.db2.gz	BRELKNNWUMEGDN-MYCPPALLSA-N	0	0	384.856	1.686	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	ZINC000033833054	291104202	/nfs/dbraw/zinc/10/42/02/291104202.db2.gz	WGVJNQGTZSPMCY-RPBBZJPTSA-N	0	0	378.421	1.541	1	30	biogenic,in-vitro	GDEFRN
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@H](O[C@H]3CC(=O)C(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12	ZINC000103268019	212081041	/nfs/dbraw/zinc/08/10/41/212081041.db2.gz	ICLCTPDGJKBXTD-XQLQTXKUSA-N	0	0	394.420	1.494	1	30		GDEFRN
O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)CCOCC1	ZINC000072110236	222205798	/nfs/dbraw/zinc/20/57/98/222205798.db2.gz	BIHFHTLMZBLJAX-UHFFFAOYSA-N	0	0	378.406	1.702	1	30		GDEFRN
CC(C)=CCC/C(C)=C/C[C@H](O)/C(C)=C/[C@H](O)[C@]12O[C@H]1[C@@H](O)C(CO)=C[C@@H]2O	ZINC000072106176	222205881	/nfs/dbraw/zinc/20/58/81/222205881.db2.gz	VTOBGWHJIIZDHV-SDBCYGQVSA-N	0	0	394.508	1.529	1	30		GDEFRN
COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1	ZINC000072128688	222208240	/nfs/dbraw/zinc/20/82/40/222208240.db2.gz	XDLZXQLBNFDCPI-UHFFFAOYSA-N	0	0	392.423	1.705	1	30		GDEFRN
COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)cc1	ZINC000084597076	222318280	/nfs/dbraw/zinc/31/82/80/222318280.db2.gz	LHRSHRZWNPQALQ-GOSISDBHSA-N	0	0	394.449	1.223	1	30		GDEFRN
C[N+]1(C)CCc2cc3c(cc2[C@@]12OC(=O)c1c(O)c([O-])ccc1C2=O)OCO3	ZINC000014768432	717111408	/nfs/dbraw/zinc/11/14/08/717111408.db2.gz	GOQAXQIXHCRADM-FQEVSTJZSA-O	0	0	384.364	1.665	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@H]1CC[C@H]2[C@@]1(CO)[C@H](C[C@H]3O)C(C)(C)CC[C@@H]1O	ZINC000095910162	291105043	/nfs/dbraw/zinc/10/50/43/291105043.db2.gz	SGMVNPUFSPNYBQ-PUFYUQCQSA-N	0	0	392.492	1.610	1	30	biogenic,in-vitro	GDEFRN
C=C1C[C@](Cn2cc(Br)c(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O	ZINC000026490489	212107160	/nfs/dbraw/zinc/10/71/60/212107160.db2.gz	MKHCGQDQTGIMBV-INIZCTEOSA-N	0	0	395.184	1.837	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)[C@H](C)CC	ZINC000006003353	220911738	/nfs/dbraw/zinc/91/17/38/220911738.db2.gz	WFHINDLSACGWNX-APQMMJEGSA-N	0	0	380.437	1.319	1	30		GDEFRN
CCCc1cc(C(=O)N[C@H](CO)C(=O)NO)cc(OC(F)(F)F)c1OC	ZINC000013474950	221269072	/nfs/dbraw/zinc/26/90/72/221269072.db2.gz	JMJREAKXLBVPAR-SNVBAGLBSA-N	0	0	380.319	1.142	1	30		GDEFRN
O=C(NO)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1	ZINC000072105202	222205814	/nfs/dbraw/zinc/20/58/14/222205814.db2.gz	KHFDTUWBQVBNOW-OALUTQOASA-N	0	0	378.432	1.415	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@H](O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]12	ZINC000015197765	571734657	/nfs/dbraw/zinc/73/46/57/571734657.db2.gz	WRYLLOROOPMFIC-JSIBKXACSA-N	0	0	378.421	1.193	1	30	endogenous,in-man	GDEFRN
CON=c1nc(C#Cc2ccccc2)[nH]c2c1ncn2[C@@H]1[C@H]2C[C@H]2[C@@H](O)[C@H]1O	ZINC000084687360	212150184	/nfs/dbraw/zinc/15/01/84/212150184.db2.gz	BLFOHLWQFMLDAJ-NFIDOXACSA-N	0	0	377.404	1.112	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(O)O[C@@](C)(C[C@@H]3O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000169360965	212113108	/nfs/dbraw/zinc/11/31/08/212113108.db2.gz	YSKMZKDBKXBPFM-WAXNOSNISA-N	0	0	378.421	1.541	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/C)CC[C@H]3O[C@]3(CO)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	ZINC000169300748	212112744	/nfs/dbraw/zinc/11/27/44/212112744.db2.gz	SRCUUILUHHZYDO-ULNYODADSA-N	0	0	378.421	1.434	1	30		GDEFRN
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H](O[C@@H]3CC(=O)C(C)=O)[C@@H](OC(=O)CC(C)C)[C@@H]12	ZINC000103268021	212080747	/nfs/dbraw/zinc/08/07/47/212080747.db2.gz	ICLCTPDGJKBXTD-VLFIBQBSSA-N	0	0	394.420	1.494	1	30		GDEFRN
NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(-c4cnco4)cc32)cc1	ZINC000013470429	221269017	/nfs/dbraw/zinc/26/90/17/221269017.db2.gz	HLUXRVXOTIQDHH-UHFFFAOYSA-N	0	0	383.389	1.757	1	30		GDEFRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]1(COC(C)=O)CCC[C@](C)(CO)[C@H]1C[C@H]3O	ZINC000049802923	222002604	/nfs/dbraw/zinc/00/26/04/222002604.db2.gz	FXCNPYAMOXBWKN-KZUMAVRESA-N	0	0	392.492	1.612	1	30		GDEFRN
C=CCNc1ncnc2c1ncn2[C@H]1CN(CCc2ccccc2)C[C@@H](CO)O1	ZINC000061896235	222063098	/nfs/dbraw/zinc/06/30/98/222063098.db2.gz	XQVCOMGUPWPZJW-ZWKOTPCHSA-N	0	0	394.479	1.859	3	30		GDEFRN
C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3CC[C@@H]12	ZINC000096900148	222429224	/nfs/dbraw/zinc/42/92/24/222429224.db2.gz	CNIVQYNHMXWFBJ-MSSVTEBBSA-N	0	0	390.480	1.324	1	30		GDEFRN
C=C1[C@@H](O)[C@@H](O)[C@@H]2[C@@]3(C)C(=O)C(OC)=C[C@H](C)[C@@H]3C[C@@H]3OC(=O)C[C@H]1[C@]32C	ZINC000014613654	571715707	/nfs/dbraw/zinc/71/57/07/571715707.db2.gz	CKRHSGZMMGXRKZ-GYSRTBICSA-N	0	0	376.449	1.608	1	30	endogenous,in-man	GDEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)[C@@H](OC(=O)[C@]3(C)O[C@H]3C)CC[C@@]3(CO3)[C@H]21	ZINC000523041683	291104784	/nfs/dbraw/zinc/10/47/84/291104784.db2.gz	DBLRZEPMSCXOHA-AACNRSLTSA-N	0	0	378.421	1.123	1	30	biogenic	GDEFRN
CN(C)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2=O	ZINC000001620895	212250697	/nfs/dbraw/zinc/25/06/97/212250697.db2.gz	ZARHGZTZPVHGBZ-UHFFFAOYSA-N	0	0	391.361	1.577	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000027442644	212108149	/nfs/dbraw/zinc/10/81/49/212108149.db2.gz	XJSNMNOZZVKJNO-YHOCBLEISA-N	0	0	396.480	1.130	1	30		GDEFRN
C#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000034801930	212110584	/nfs/dbraw/zinc/11/05/84/212110584.db2.gz	KLSLMSQYLRDFGN-AWEZNQCLSA-N	0	0	384.479	1.089	1	30		GDEFRN
CCS[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NC)C(C)(C)C	ZINC000013802344	221288905	/nfs/dbraw/zinc/28/89/05/221288905.db2.gz	ZGKUJTYUDXWQCL-FRRDWIJNSA-N	0	0	375.535	1.553	1	30		GDEFRN
CCCCCCCSc1ncnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049774951	222003300	/nfs/dbraw/zinc/00/33/00/222003300.db2.gz	OCMDWRPNQZMAQO-WBOJAVRRSA-N	0	0	382.486	1.500	1	30		GDEFRN
N#Cc1ccnn1CCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O	ZINC000072174868	222216906	/nfs/dbraw/zinc/21/69/06/222216906.db2.gz	XHLUVINIBSRVBI-QGZVFWFLSA-N	0	0	379.376	1.202	1	30		GDEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3O[C@H](O)C[C@H]4[C@@H](C)C(=O)[C@@H](O)[C@@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000096906613	222429298	/nfs/dbraw/zinc/42/92/98/222429298.db2.gz	ZXEXAUWPQPJYJZ-BAKYALNFSA-N	0	0	378.465	1.687	1	30		GDEFRN
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)[C@@H](C)CC	ZINC000006003355	560204318	/nfs/dbraw/zinc/20/43/18/560204318.db2.gz	WFHINDLSACGWNX-LIPFAHRCSA-N	0	0	380.437	1.319	1	30	biogenic,in-vitro	GDEFRN
C=C1[C@@H](O)[C@@H](O)[C@@H]2[C@@]3(C)C(=O)C(OC)=C[C@H](C)[C@H]3C[C@@H]3OC(=O)C[C@H]1[C@]32C	ZINC000014613656	571715796	/nfs/dbraw/zinc/71/57/96/571715796.db2.gz	CKRHSGZMMGXRKZ-SXOICHEBSA-N	0	0	376.449	1.608	1	30	endogenous,in-man	GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)C(=O)/C=C\[C@@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	ZINC000014816600	574413684	/nfs/dbraw/zinc/41/36/84/574413684.db2.gz	NEJKUCWBWUMARI-SGTYYDGFSA-N	0	0	376.405	1.161	1	30	endogenous,in-man	GDEFRN
C=C1C(=O)[C@]23C[C@@]1(O)C[C@H](OC(C)=O)[C@H]2[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1OC3	ZINC000095912421	291104780	/nfs/dbraw/zinc/10/47/80/291104780.db2.gz	DEJMQHPAELQZNE-DKTUJYJXSA-N	0	0	378.465	1.771	1	30	biogenic,in-vitro	GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@H](OC=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000027555313	212108277	/nfs/dbraw/zinc/10/82/77/212108277.db2.gz	ZHRUYFQYNSAENS-ZXCQTWALSA-N	0	0	396.480	1.130	1	30		GDEFRN
CCCCCCCCNc1ncnc2c1cnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049780399	222002062	/nfs/dbraw/zinc/00/20/62/222002062.db2.gz	SCCHLGBRABXQQY-ATNYBXOESA-N	0	0	379.461	1.210	1	30		GDEFRN
N#Cc1ncc2nc1OC[C@H](O)[C@H](O)COc1ccc(Cl)cc1NC(=O)N2	ZINC000063298509	222067483	/nfs/dbraw/zinc/06/74/83/222067483.db2.gz	RIDCOBPCGROHQY-NEPJUHHUSA-N	0	0	391.771	1.139	1	30		GDEFRN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C)NC(=O)NC1=O)C2	ZINC000064560580	222073587	/nfs/dbraw/zinc/07/35/87/222073587.db2.gz	QCVXMNJEVPBACX-JOCHJYFZSA-N	0	0	389.411	1.589	1	30		GDEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)C(=O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	ZINC000014816594	574413685	/nfs/dbraw/zinc/41/36/85/574413685.db2.gz	NEJKUCWBWUMARI-DMYMSABGSA-N	0	0	376.405	1.161	1	30	endogenous,in-man	GDEFRN
CC#CCOc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2cccnc2)cc1	ZINC000013537378	581093761	/nfs/dbraw/zinc/09/37/61/581093761.db2.gz	ZOPDCQZNGWSOLM-UHFFFAOYSA-N	0	0	389.433	1.180	1	30		GDEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)CC(C)C)[C@@H]12)O3	ZINC000085690402	291104194	/nfs/dbraw/zinc/10/41/94/291104194.db2.gz	QVBXEYRBBAHAGF-PBAMZTJSSA-N	0	0	376.405	1.606	1	30	biogenic	GDEFRN
C=C1[C@H](O)[C@]23[C@H](O)[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	ZINC000095912827	291106438	/nfs/dbraw/zinc/10/64/38/291106438.db2.gz	QBGKGAFLDOWIBC-KXNOSSLISA-N	0	0	392.492	1.608	1	30	biogenic,in-vitro	GDEFRN
COC[C@@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O	ZINC000095911251	291109261	/nfs/dbraw/zinc/10/92/61/291109261.db2.gz	GRVKDXCMPKWIPB-CYOCZRGGSA-N	0	0	376.449	1.095	1	30	biogenic,in-vitro	GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027438270	212107812	/nfs/dbraw/zinc/10/78/12/212107812.db2.gz	JFEOACVPLVLNTI-ZEKICQHASA-N	0	0	396.480	1.130	1	30		GDEFRN
C#CCCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000028572463	212108951	/nfs/dbraw/zinc/10/89/51/212108951.db2.gz	ZWHGUGYVAMXPJZ-HNNXBMFYSA-N	0	0	398.506	1.479	1	30		GDEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCCSC[C@H]2C(=O)NO)cc1	ZINC000028343507	212108809	/nfs/dbraw/zinc/10/88/09/212108809.db2.gz	UFYJMKIWYONTIU-HNNXBMFYSA-N	0	0	384.479	1.090	1	30		GDEFRN
COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1	ZINC000010450306	221103463	/nfs/dbraw/zinc/10/34/63/221103463.db2.gz	LOYIGNDQOZNJNZ-UHFFFAOYSA-N	0	0	395.393	1.300	1	30		GDEFRN
CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CC)CC2)cc1	ZINC000013521068	221270490	/nfs/dbraw/zinc/27/04/90/221270490.db2.gz	WRYYVCSFLUPFIQ-UHFFFAOYSA-N	0	0	384.498	1.999	1	30		GDEFRN
Cc1ccc(S(=O)(=O)N2CC[C@H]2C(=O)N[C@H](C=O)Cc2ccccc2)cc1	ZINC000013488024	221270513	/nfs/dbraw/zinc/27/05/13/221270513.db2.gz	KTCCOENVQCBRTM-HKUYNNGSSA-N	0	0	386.473	1.684	1	30		GDEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000040499252	221924954	/nfs/dbraw/zinc/92/49/54/221924954.db2.gz	ZHRUYFQYNSAENS-RZWCEFQASA-N	0	0	396.480	1.130	1	30		GDEFRN
C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C1=O	ZINC000061944837	222064310	/nfs/dbraw/zinc/06/43/10/222064310.db2.gz	RCMKHSGYFPZUCU-LBPRGKRZSA-N	0	0	385.283	1.445	3	30		GDEFRN
O=C1CCCC2=C1[C@]1(CCS(=O)(=O)C1)N=C(Nc1nc3ccccc3o1)N2	ZINC000064693666	222079085	/nfs/dbraw/zinc/07/90/85/222079085.db2.gz	WRFAPXCHZDSSEA-GOSISDBHSA-N	0	0	386.433	1.763	1	30		GDEFRN
C[C@@H](O)[C@@H](NC(=O)NCCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO	ZINC000066066589	222136517	/nfs/dbraw/zinc/13/65/17/222136517.db2.gz	ATIZCUSSSKMCKM-DNVCBOLYSA-N	0	0	381.432	1.183	1	30		GDEFRN
CCOC(=O)c1cnn(-c2nc(-c3ccccc3Cl)c(C#N)c(=O)n2C)c1N	ZINC000072177460	222216080	/nfs/dbraw/zinc/21/60/80/222216080.db2.gz	WZRFEYCHBVXYRY-UHFFFAOYSA-N	0	0	398.810	1.917	1	30		GDEFRN
CC(C)CC[C@]1(O)[C@@]2(O)C(=O)O[C@]13C(=Cc1cccc(O)c1[C@H]3O)C(=O)[C@H]2C	ZINC000006030464	560204581	/nfs/dbraw/zinc/20/45/81/560204581.db2.gz	YKZYUGMAWQCYJT-QZVGKJKXSA-N	0	0	388.416	1.235	1	30	in-vitro	GDEFRN