smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO)C(C)(C)C	ZINC000013473801	210063907	/nfs/dbraw/zinc/06/39/07/210063907.db2.gz	IOLRUMINDIUCLJ-RRFJBIMHSA-N	0	0	395.456	0.170	1	30	in-vivo	GCEFRN
C=C1[C@H](O)CC[C@@H]2[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@@H](C)[C@@H](O)[C@H](O)[C@@]12CO	ZINC000095919024	291099292	/nfs/dbraw/zinc/09/92/92/291099292.db2.gz	OKOVUKLUFCRNMX-DZZYATKHSA-N	0	0	378.421	0.931	1	30	biogenic,in-vitro	GCEFRN
C=C1[C@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)C(=O)C(=O)CC(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14	ZINC000002161372	291099299	/nfs/dbraw/zinc/09/92/99/291099299.db2.gz	WBBVXGHSWZIJST-CQPJIOCASA-N	0	0	376.405	0.086	1	30	biogenic,in-vitro	GCEFRN
CC(=O)O[C@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(C)=O)C[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000100257221	291099971	/nfs/dbraw/zinc/09/99/71/291099971.db2.gz	UROCTWOJYLMRHO-VUTFFHJCSA-N	0	0	382.409	0.096	1	30	endogenous,in-man	GCEFRN
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000005767505	209190263	/nfs/dbraw/zinc/19/02/63/209190263.db2.gz	FAQMCKSIBZGZIB-NMAPUUFXSA-N	0	0	380.393	0.304	1	30	endogenous,in-man	GCEFRN
Nc1nc(Cl)c(C#Cc2ccccn2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1	ZINC000073224180	212059259	/nfs/dbraw/zinc/05/92/59/212059259.db2.gz	AXTCABUSPAWAOB-JXJLXUTGSA-N	0	0	375.816	0.022	1	30		GCEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCN(CC)CC[C@H]2C(=O)NO)cc1	ZINC000028334653	209179729	/nfs/dbraw/zinc/17/97/29/209179729.db2.gz	KJFHTZIVTSKATM-KRWDZBQOSA-N	0	0	395.481	0.679	1	30		GCEFRN
O=C1C2=C(CC3=C(CS(=O)(=O)C3)C2)C(=O)C2=C1CC1=C(CS(=O)(=O)C1)C2	ZINC000001648860	203916148	/nfs/dbraw/zinc/91/61/48/203916148.db2.gz	GOCPEQSVMMQQSX-UHFFFAOYSA-N	0	0	392.454	0.769	1	30		GCEFRN
Oc1ccc2c3c1[C@@H](O)[C@H]1O[C@H]1[C@]31Oc3cccc4c3[C@](O2)(O1)[C@H](O)C[C@@H]4O	ZINC000040834372	205072721	/nfs/dbraw/zinc/07/27/21/205072721.db2.gz	OTPVNHGOMNEPSU-KZYZBILJSA-N	0	0	384.340	0.812	1	30		GCEFRN
COc1ccc(Cc2nnc(N/N=C3/c4ccccc4NC3=O)n(N)c2=O)cc1	ZINC000084603673	205395785	/nfs/dbraw/zinc/39/57/85/205395785.db2.gz	HYUWJSXKEVNZFH-UHFFFAOYSA-N	0	0	391.391	0.720	1	30		GCEFRN
C=C(C)[C@@H]1CC(=O)C[C@H]2O[C@](C)(CC2=O)C[C@@H](O)[C@@H]2O[C@]2(C(=O)OC)[C@@H](O)C1	ZINC000049111105	206209484	/nfs/dbraw/zinc/20/94/84/206209484.db2.gz	LQKBZDWBXWSEMX-VWIABPQRSA-N	0	0	396.436	0.471	1	30		GCEFRN
C#Cc1cccc(-c2cn([C@@H]3C=C(Br)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)c1	ZINC000096907895	206224699	/nfs/dbraw/zinc/22/46/99/206224699.db2.gz	OYBDAWKUDZSDQI-KLHDSHLOSA-N	0	0	376.210	0.843	1	30		GCEFRN
C[C@H](Cn1ncc(C#N)n1)n1cnc2cc3c(cc2c1=O)nnn(C1CC1)c3=O	ZINC000073158093	211123763	/nfs/dbraw/zinc/12/37/63/211123763.db2.gz	NYRUFPDUHNFFTH-SNVBAGLBSA-N	0	0	389.379	0.561	1	30		GCEFRN
O=C(NO)c1cnc(N2CCN([C@H](/C=C/c3ccc(F)cc3)CO)CC2)nc1	ZINC000034635540	581102108	/nfs/dbraw/zinc/10/21/08/581102108.db2.gz	UOEXMKBLKQPTKA-ZNNBYXKUSA-N	0	0	387.415	0.931	1	30		GCEFRN
C=C1[C@@H](O)[C@]23[C@H](O)[C@H]1C[C@H](OC=O)[C@H]2[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	ZINC000085532084	291099279	/nfs/dbraw/zinc/09/92/79/291099279.db2.gz	IAWPGKBSEHHYQH-PVHWACFUSA-N	0	0	394.464	0.348	1	30	biogenic,in-vitro	GCEFRN
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@]2(CO)C[C@@H]1OC(=O)CC(C)C	ZINC000014692895	291100507	/nfs/dbraw/zinc/10/05/07/291100507.db2.gz	DDAUKBBLCGQHIP-MGPGDEMASA-N	0	0	382.453	0.551	1	30	endogenous,in-man	GCEFRN
CC(=O)OC[C@@]12[C@H](C=C(C)[C@H](O)[C@H]1O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000100257539	291099957	/nfs/dbraw/zinc/09/99/57/291099957.db2.gz	JSKXQQKSUOVSKS-PDFHHJJCSA-N	0	0	382.409	0.096	1	30	endogenous,in-man	GCEFRN
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(C)=O)C[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000100257214	291099975	/nfs/dbraw/zinc/09/99/75/291099975.db2.gz	UROCTWOJYLMRHO-SCVDCXHFSA-N	0	0	382.409	0.096	1	30	endogenous,in-man	GCEFRN
C=C[C@@]1(C)C[C@H](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	ZINC000027442609	203784207	/nfs/dbraw/zinc/78/42/07/203784207.db2.gz	RNXXTXZMLODQHB-ZDYLTCTCSA-N	0	0	398.496	0.922	1	30		GCEFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccc(C(F)(F)F)cc1	ZINC000017215705	209172738	/nfs/dbraw/zinc/17/27/38/209172738.db2.gz	RPGHQCNKOXWXAX-ZNMIVQPWSA-N	0	0	396.321	0.596	1	30		GCEFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1C#Cc1ccc(C(F)(F)F)cc1	ZINC000005833059	209141510	/nfs/dbraw/zinc/14/15/10/209141510.db2.gz	RPGHQCNKOXWXAX-SOUVJXGZSA-N	0	0	396.321	0.596	1	30		GCEFRN
COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1S(C)(=O)=O	ZINC000040424778	205064933	/nfs/dbraw/zinc/06/49/33/205064933.db2.gz	OQMZPGBWBMCCID-YPMHNXCESA-N	0	0	377.440	0.276	1	30		GCEFRN
CC(=O)OCC1=CC(=O)C(CCC2=CC(=O)C(COC(C)=O)=CC2=O)=CC1=O	ZINC000044118331	205085095	/nfs/dbraw/zinc/08/50/95/205085095.db2.gz	DRHWOTIWTCLTTA-UHFFFAOYSA-N	0	0	386.356	0.902	1	30		GCEFRN
COCCNC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C	ZINC000058538134	205176520	/nfs/dbraw/zinc/17/65/20/205176520.db2.gz	GEBZGSJAHHGWIS-OAHLLOKOSA-N	0	0	386.493	0.871	1	30		GCEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)N1CCN(C(C)=O)CC1	ZINC000072323599	205325017	/nfs/dbraw/zinc/32/50/17/205325017.db2.gz	QQNWJPAOLJLHLS-UHFFFAOYSA-N	0	0	383.408	0.775	2	30		GCEFRN
C=C1[C@@H]2[C@H](OC)[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]3O	ZINC000040866438	206194995	/nfs/dbraw/zinc/19/49/95/206194995.db2.gz	LVTNTYUMDOSYCN-UNXWYAAGSA-N	0	0	382.497	0.598	1	30		GCEFRN
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)O)[C@H]2OC(=O)[C@@H](C)CC	ZINC000034495774	560087256	/nfs/dbraw/zinc/08/72/56/560087256.db2.gz	CFNPAWULBAZKEI-AGLKIGPTSA-N	0	0	398.452	0.514	1	30	biogenic	GCEFRN
COC(=O)C(=C(NN)C(=O)Nc1cccc(O)c1)c1nc2ccccc2[nH]c1=O	ZINC000017216121	210207305	/nfs/dbraw/zinc/20/73/05/210207305.db2.gz	SFWIMGNOZCIEAB-AEXIOTRNSA-N	0	0	395.375	0.839	1	30		GCEFRN
CC[C@@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560250	210068634	/nfs/dbraw/zinc/06/86/34/210068634.db2.gz	UQZKUCCETSAJQQ-MRLBHPIUSA-N	0	0	381.477	0.035	1	30		GCEFRN
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(=O)CC)[C@@H]12	ZINC000095914563	291098772	/nfs/dbraw/zinc/09/87/72/291098772.db2.gz	IROVCOYBGPRQIM-UUCBTGRASA-N	0	0	394.420	0.800	1	30	biogenic,in-vitro	GCEFRN
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(C[C@@H]2O)/C(CO)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	ZINC000095919148	291098783	/nfs/dbraw/zinc/09/87/83/291098783.db2.gz	VTEAXXDANDDCCN-SEYXVFAESA-N	0	0	380.393	0.123	1	30	biogenic,in-vitro	GCEFRN
C=C(CO)[C@H](C)O[C@H]1C[C@]23O[C@@]2(O)CCC(=C[C@H]2OC(=O)C(=C)[C@H]21)CO[C@H]3O	ZINC000095486038	291098798	/nfs/dbraw/zinc/09/87/98/291098798.db2.gz	BNOYORRUWZNCJI-ZOHVRANUSA-N	0	0	394.420	0.323	1	30	biogenic,in-vitro	GCEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@H](C)CC)C[C@]1(O)CO[C@]3(O)[C@H]4O[C@@]4(C)[C@H]2[C@H]13	ZINC000169639637	291099198	/nfs/dbraw/zinc/09/91/98/291099198.db2.gz	IIXSMSPNCAECDY-SJHPMCOMSA-N	0	0	394.420	0.299	1	30	biogenic	GCEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/CO)CC(=C)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@@H]12	ZINC000095911429	291099200	/nfs/dbraw/zinc/09/92/00/291099200.db2.gz	PWJPDPKHMIOIIC-GVLWZAHYSA-N	0	0	376.405	0.659	1	30	biogenic,in-vitro	GCEFRN
C=C[C@H]1COC(=O)[C@H](C=O)C[C@H]2OC(=O)[C@H](C)[C@H]2[C@H](OC(=O)C(=C)CO)C1	ZINC000095486291	291099609	/nfs/dbraw/zinc/09/96/09/291099609.db2.gz	MSWZYJMTCURMLM-AQGHMYMLSA-N	0	0	380.393	0.579	1	30	biogenic,in-vitro	GCEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)C[C@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@@]12O	ZINC000038196291	209196143	/nfs/dbraw/zinc/19/61/43/209196143.db2.gz	ADBOAFOIAMBXJT-CZNBXQLSSA-N	0	0	376.405	0.803	1	30		GCEFRN
C#Cc1ccc(-c2cn([C@H]3C=C(Br)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1	ZINC000096907897	212075800	/nfs/dbraw/zinc/07/58/00/212075800.db2.gz	CQAXHXIWLCDFSK-ZJIFWQFVSA-N	0	0	376.210	0.843	1	30		GCEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NC(C)C)n1	ZINC000013475051	203775365	/nfs/dbraw/zinc/77/53/65/203775365.db2.gz	QHXPZLHXVONGRY-BGIGGGFGSA-N	0	0	389.456	0.800	1	30		GCEFRN
CCCCC[C@H](CC(=O)NO)C(=O)N[C@H]1CCCCN(CC(=O)OC)C1=O	ZINC000003821286	204020378	/nfs/dbraw/zinc/02/03/78/204020378.db2.gz	PYYFTRAOBJSVDA-KGLIPLIRSA-N	0	0	385.461	0.749	1	30		GCEFRN
C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=S	ZINC000027107258	209178499	/nfs/dbraw/zinc/17/84/99/209178499.db2.gz	ZDWHDAZRQFTRLI-QYVSTXNMSA-N	0	0	395.441	0.434	1	30		GCEFRN
C=C[C@@]1(C)C[C@H](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	ZINC000027442625	209177688	/nfs/dbraw/zinc/17/76/88/209177688.db2.gz	RNXXTXZMLODQHB-NYPSQJCFSA-N	0	0	398.496	0.922	1	30		GCEFRN
CCCCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000036176825	205008570	/nfs/dbraw/zinc/00/85/70/205008570.db2.gz	BPQAIKZDEHGLBC-PFHKOEEOSA-N	0	0	378.433	0.114	1	30		GCEFRN
C[NH+](C)CCCN1CC(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000040954621	205075474	/nfs/dbraw/zinc/07/54/74/205075474.db2.gz	SMIFZCXTQFKPNJ-FQEVSTJZSA-N	0	0	399.472	0.715	1	30		GCEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@H]4O[C@@H](O)[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000049047740	205125288	/nfs/dbraw/zinc/12/52/88/205125288.db2.gz	SJWINKDBDHFDEN-WEZFAZIHSA-N	0	0	376.405	0.532	1	30		GCEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1	ZINC000073167485	205355957	/nfs/dbraw/zinc/35/59/57/205355957.db2.gz	HTELUAOUADPLLL-UHFFFAOYSA-N	0	0	393.381	0.574	1	30		GCEFRN
COc1cc(O)c2c(c1)[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@@H](O)/C=C\C[C@H](C)OC2=O	ZINC000169335079	205828431	/nfs/dbraw/zinc/82/84/31/205828431.db2.gz	NWBBODCXRAHUEM-JZROPKSASA-N	0	0	380.393	0.819	1	30		GCEFRN
CC(=O)C[C@@H]1[C@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])c1ccccc1C2=O	ZINC000020529012	519434899	/nfs/dbraw/zinc/43/48/99/519434899.db2.gz	YXKRHSBEARSTKE-USXIJHARSA-N	0	0	377.353	0.274	2	30		GCEFRN
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]2C	ZINC000014450239	571707988	/nfs/dbraw/zinc/70/79/88/571707988.db2.gz	AVZCSGMWWXMJEA-SKJJXKJUSA-N	0	0	396.480	0.843	1	30	endogenous,in-man	GCEFRN
C=C1C(=O)O[C@H]2C[C@H](CO)[C@]3(O)C[C@H](O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@H]12)O3	ZINC000100776752	571822373	/nfs/dbraw/zinc/82/23/73/571822373.db2.gz	SNUZCOSRHAIVKC-HJGUTLJWSA-N	0	0	396.436	0.593	1	30	endogenous,in-man	GCEFRN
CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	ZINC000013863580	210096557	/nfs/dbraw/zinc/09/65/57/210096557.db2.gz	IKFMCZJWBBXODH-MJBXVCDLSA-N	0	0	384.477	0.081	1	30		GCEFRN
CCCCOc1ccc(S(=O)(=O)N2C[C@H](NOC)C[C@@H]2C(=O)NO)cc1	ZINC000013803458	210092363	/nfs/dbraw/zinc/09/23/63/210092363.db2.gz	NIUQIJFMBOIHLA-IUODEOHRSA-N	0	0	387.458	0.654	1	30		GCEFRN
CC[C@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560251	210069038	/nfs/dbraw/zinc/06/90/38/210069038.db2.gz	UQZKUCCETSAJQQ-QTVXIADOSA-N	0	0	381.477	0.035	1	30		GCEFRN
CN(C)C(=O)c1ccc2c(c1)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)N2	ZINC000013470460	210062667	/nfs/dbraw/zinc/06/26/67/210062667.db2.gz	DKXHWVOIGOXEOZ-UHFFFAOYSA-N	0	0	387.421	0.804	1	30		GCEFRN
C=C(C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C/[C@@H]2OC(=O)C(=C)[C@@H]21)[C@H](O)CO	ZINC000095098820	291098517	/nfs/dbraw/zinc/09/85/17/291098517.db2.gz	ZTDFZLVUIVPZDU-QPQCRFJJSA-N	0	0	378.421	0.954	1	30	biogenic,in-vitro	GCEFRN
C=C(C)C(=O)O[C@@H]1C[C@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)[C@@H](COC)[C@@H]21	ZINC000085724606	291098786	/nfs/dbraw/zinc/09/87/86/291098786.db2.gz	NFTKOFUBUQZORK-TUQCUMLNSA-N	0	0	392.404	0.843	1	30	biogenic,in-vitro	GCEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	ZINC000103558311	291098801	/nfs/dbraw/zinc/09/88/01/291098801.db2.gz	ZOPQKMWHSMFPHD-FXGGTFFUSA-N	0	0	378.421	0.954	1	30	biogenic,in-vitro	GCEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@@H](C)[C@H](O)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C	ZINC000033833039	291101290	/nfs/dbraw/zinc/10/12/90/291101290.db2.gz	JTUXCVKEZIPSKW-XGWPDQFHSA-N	0	0	394.464	0.802	1	30	biogenic,in-vitro	GCEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2C[C@H](NC(=O)CC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000035847317	209182298	/nfs/dbraw/zinc/18/22/98/209182298.db2.gz	MOWBUOOHZBNNQZ-SONRMIBWSA-N	0	0	386.456	0.512	1	30		GCEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@](C)(O)[C@H](C)O)C[C@@]1(C)[C@H](O)CCC(=C)[C@H]21	ZINC000029134113	209180971	/nfs/dbraw/zinc/18/09/71/209180971.db2.gz	KCJQFSPRHCELGR-COURSEHYSA-N	0	0	380.437	0.865	1	30		GCEFRN
CS(=O)(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO	ZINC000096910104	212076279	/nfs/dbraw/zinc/07/62/79/212076279.db2.gz	YLCRBTZFEVWZPL-KRWDZBQOSA-N	0	0	386.429	0.735	1	30		GCEFRN
C#CCNC(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO	ZINC000096909801	212075879	/nfs/dbraw/zinc/07/58/79/212075879.db2.gz	JLODPOWORIGMEU-IBGZPJMESA-N	0	0	389.411	0.830	1	30		GCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027440698	209178153	/nfs/dbraw/zinc/17/81/53/209178153.db2.gz	AEPKEGZWKSHFOR-WAGABVSKSA-N	0	0	382.453	0.740	1	30		GCEFRN
CCCCCCC#Cc1nc2c(ncnc2N)n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049775323	205129712	/nfs/dbraw/zinc/12/97/12/205129712.db2.gz	OIMMRHBOIMZDAG-FSUOKIBISA-N	0	0	375.429	0.342	1	30		GCEFRN
C=C1C(=O)O[C@H]2/C=C(\CO)[C@H]3O[C@H]3[C@H]3O[C@]3(C)C[C@H](OC(=O)/C(=C/C)CO)[C@H]12	ZINC000195518023	206226655	/nfs/dbraw/zinc/22/66/55/206226655.db2.gz	TZMBEJAHWVHDNJ-VHJQGVBPSA-N	0	0	392.404	0.182	1	30		GCEFRN
CONC(=S)N/N=C1/c2cc(Cl)ccc2N(CN2CCOCC2)C1=O	ZINC000066079661	211001083	/nfs/dbraw/zinc/00/10/83/211001083.db2.gz	CSZHLIIEQQDNEV-LGMDPLHJSA-N	0	0	383.861	0.706	1	30		GCEFRN
Nc1nc(C#CCCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000012405359	581095950	/nfs/dbraw/zinc/09/59/50/581095950.db2.gz	LIEDMTGTABXUMA-BGIGGGFGSA-N	0	0	387.440	0.342	1	30		GCEFRN
CC[C@@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000033836679	581097521	/nfs/dbraw/zinc/09/75/21/581097521.db2.gz	UQZKUCCETSAJQQ-AICCOOGYSA-N	0	0	381.477	0.035	1	30		GCEFRN
COc1ccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1	ZINC000003821513	581097612	/nfs/dbraw/zinc/09/76/12/581097612.db2.gz	HTNLSTWGHBHDPS-CQSZACIVSA-N	0	0	385.442	0.201	1	30		GCEFRN
CCC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccccc2)nc3N)[C@H](O)[C@@H]1O	ZINC000096900495	212076379	/nfs/dbraw/zinc/07/63/79/212076379.db2.gz	MBXWXPUSFDNWKE-TVKQPGBESA-N	0	0	393.403	0.407	1	30		GCEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@H]12)O3	ZINC000195495202	212075704	/nfs/dbraw/zinc/07/57/04/212075704.db2.gz	LJFIVFJQZWRSAJ-LLMKPRJOSA-N	0	0	394.420	0.513	1	30		GCEFRN
C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(C)=O	ZINC000095591593	212068472	/nfs/dbraw/zinc/06/84/72/212068472.db2.gz	SIQLJSAWLUDVNW-DEWMUMHDSA-N	0	0	393.484	0.664	1	30		GCEFRN
C=CCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049018467	212058055	/nfs/dbraw/zinc/05/80/55/212058055.db2.gz	WURHLJKAHCLJRT-SDBHATRESA-N	0	0	381.458	0.468	1	30		GCEFRN
C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccc(OC)cc2)n(C)c1=O	ZINC000103251208	203755765	/nfs/dbraw/zinc/75/57/65/203755765.db2.gz	IBNPMFWURGXLHD-UHFFFAOYSA-N	0	0	379.420	0.949	1	30		GCEFRN
COc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3C[C@@H]2C(=O)NO)cc1	ZINC000003821649	204019616	/nfs/dbraw/zinc/01/96/16/204019616.db2.gz	ROVRDWIOAVCKAV-MRXNPFEDSA-N	0	0	377.422	0.898	1	30		GCEFRN
CNC(=S)N/N=C1/c2cc([N+](=O)[O-])ccc2N(CN2CCOCC2)C1=O	ZINC000006041456	204162564	/nfs/dbraw/zinc/16/25/64/204162564.db2.gz	NZYVTOAYVMMSGE-LGMDPLHJSA-N	0	0	378.414	0.029	1	30		GCEFRN
CCCCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405269	204404748	/nfs/dbraw/zinc/40/47/48/204404748.db2.gz	NVGGIHKSKVAPEY-XKLVTHTNSA-N	0	0	375.429	0.342	1	30		GCEFRN
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)NO)C2CCS(=O)CC2)cc1	ZINC000013586014	209164368	/nfs/dbraw/zinc/16/43/68/209164368.db2.gz	NPIXRIRDKCZNLD-ZTKGMFRUSA-N	0	0	399.490	0.895	1	30		GCEFRN
C=C[C@H]1O[C@@H](n2cc(I)c3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013809463	209163675	/nfs/dbraw/zinc/16/36/75/209163675.db2.gz	PXCJRAZXTOLWHN-WOUKDFQISA-N	0	0	388.165	0.423	1	30		GCEFRN
C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)cc2)n(C)c1=O	ZINC000103251230	209143460	/nfs/dbraw/zinc/14/34/60/209143460.db2.gz	POSAETBGNVHIOB-UHFFFAOYSA-N	0	0	393.447	0.991	1	30		GCEFRN
O=C1C[C@@H](O)[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@@H]5O	ZINC000040410307	205066032	/nfs/dbraw/zinc/06/60/32/205066032.db2.gz	BCPICRNXIKGDCQ-BNRPUBERSA-N	0	0	382.324	0.961	1	30		GCEFRN
CC(C)(C)[C@H](NC(=O)N1CCOCC1)C(=O)N(CC(=O)NO)CC1CCCC1	ZINC000058538442	205176569	/nfs/dbraw/zinc/17/65/69/205176569.db2.gz	SXUNCVUOMVTCPS-MRXNPFEDSA-N	0	0	398.504	0.967	1	30		GCEFRN
C=CCNC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3NC(CC)CC)[C@H](O)[C@@H]1O	ZINC000048998046	206208766	/nfs/dbraw/zinc/20/87/66/206208766.db2.gz	VLURUACXSRDDGN-AHXJXLJNSA-N	0	0	390.444	0.348	1	30		GCEFRN
CCCCCCC/C=C\C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@H]1O	ZINC000169328152	211635353	/nfs/dbraw/zinc/63/53/53/211635353.db2.gz	BIBBVKUNGMHCAW-YVNGSZQASA-N	0	0	395.456	0.905	1	30		GCEFRN
C=C(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CCCCC(C)C)C(=O)[C@@]1(CO)CO1	ZINC000003924673	560191451	/nfs/dbraw/zinc/19/14/51/560191451.db2.gz	ZPLVYYNMRMBNGE-TWOQFEAHSA-N	0	0	398.500	0.461	1	30	in-vitro	GCEFRN
Nc1nc(C#CCCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000026378024	581095920	/nfs/dbraw/zinc/09/59/20/581095920.db2.gz	LIEDMTGTABXUMA-BMHLXIAXSA-N	0	0	387.440	0.342	1	30		GCEFRN
CC[C@@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029560106	581097543	/nfs/dbraw/zinc/09/75/43/581097543.db2.gz	UQZKUCCETSAJQQ-NIFZNCRKSA-N	0	0	381.477	0.035	1	30		GCEFRN
CCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	ZINC000013478989	210062792	/nfs/dbraw/zinc/06/27/92/210062792.db2.gz	YOIPVHWFVIWVBY-DNVCBOLYSA-N	0	0	383.408	0.898	3	30		GCEFRN
C=C[C@@]12COC(=O)C(=C)[C@H]1[C@@H](O)[C@H](C(=C)C(C)=O)[C@@H](OC(=O)C(=C)CO)C2	ZINC000095486037	291099620	/nfs/dbraw/zinc/09/96/20/291099620.db2.gz	XIAJIWWHTWNYLB-YPLULLRNSA-N	0	0	376.405	0.874	1	30	biogenic,in-vitro	GCEFRN
COC(=O)C[C@@]1(O)C=C(C)C2=CC(=O)[C@@]3(C)[C@H]4C(=O)O[C@H]([C@@H]4C)[C@H](O)[C@@H]3[C@]21C	ZINC000095911455	291100917	/nfs/dbraw/zinc/10/09/17/291100917.db2.gz	RDSBGXYBCRGDBG-MIUUJZQSSA-N	0	0	390.432	0.931	1	30	biogenic,in-vitro	GCEFRN
Cc1cc(C#CC#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)ccc1F	ZINC000084733531	209236121	/nfs/dbraw/zinc/23/61/21/209236121.db2.gz	LCTYQZMILMSKCG-RCCFBDPRSA-N	0	0	384.363	0.028	1	30		GCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000169322187	209183877	/nfs/dbraw/zinc/18/38/77/209183877.db2.gz	AEPKEGZWKSHFOR-RPCCQMPLSA-N	0	0	382.453	0.740	1	30		GCEFRN
C#CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CC=C)cc4c3=O)cc21	ZINC000098084269	212076429	/nfs/dbraw/zinc/07/64/29/212076429.db2.gz	GGEFWHCJPGULFO-UHFFFAOYSA-N	0	0	380.339	0.661	1	30		GCEFRN
C#CCO[C@@H]1C[C@H](n2cnc3c2nc(NC(=O)C(C)C)[nH]c3=O)O[C@@H]1CO	ZINC000013479028	209165210	/nfs/dbraw/zinc/16/52/10/209165210.db2.gz	MKGQZKXZWZMTPE-IJLUTSLNSA-N	0	0	375.385	0.012	3	30		GCEFRN
COc1cc(N2C(=O)C(C)(C)N(CCCS(N)(=O)=O)C2=S)ccc1C#N	ZINC000035943072	205000052	/nfs/dbraw/zinc/00/00/52/205000052.db2.gz	JSRULUANHPEMHN-UHFFFAOYSA-N	0	0	396.494	0.958	1	30		GCEFRN
COC1=CC([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O	ZINC000040915586	205075921	/nfs/dbraw/zinc/07/59/21/205075921.db2.gz	XCOKRODRXOWJQI-HQKIHSOMSA-N	0	0	384.340	0.944	1	30		GCEFRN
CCCCCCCCc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049802269	205130211	/nfs/dbraw/zinc/13/02/11/205130211.db2.gz	MNZDTQPQUDHCOK-FSUOKIBISA-N	0	0	379.461	0.923	1	30		GCEFRN
CC(C)[C@]12O[C@H]1[C@H](O)[C@]1(O)[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@@]31C)C(=O)OC4)C2=O	ZINC000064526671	205190908	/nfs/dbraw/zinc/19/09/08/205190908.db2.gz	QNISRUPSBRYGBQ-ZHGGVEMFSA-N	0	0	376.405	0.266	1	30		GCEFRN
C=C1[C@@H](O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12[C@H]([C@H](O)[C@@]3(O)O[C@@H]1OC)C(C)(C)CC[C@@H]2O	ZINC000096915224	206224111	/nfs/dbraw/zinc/22/41/11/206224111.db2.gz	IGWYEXHQPGSZHK-OZJHOVKHSA-N	0	0	396.480	0.140	1	30		GCEFRN
C=C(C)[C@@H]1C[C@H]2O[C@](O)(C(C)=CC(=O)C=C(C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O	ZINC000102919556	211416403	/nfs/dbraw/zinc/41/64/03/211416403.db2.gz	YVCKUIYFOOOQJA-VXXWIWKDSA-N	0	0	376.405	0.946	1	30		GCEFRN
CC(C)[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000049124579	210861171	/nfs/dbraw/zinc/86/11/71/210861171.db2.gz	OARASXRFGSHMDZ-HOCLYGCPSA-N	0	0	376.482	0.751	1	30		GCEFRN
CC(=O)OC[C@]12C[C@@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027627684	221656485	/nfs/dbraw/zinc/65/64/85/221656485.db2.gz	TVZHDVCTOCZDNE-IMECAPTFSA-N	0	0	382.409	0.096	1	30		GCEFRN
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]2C	ZINC000014450236	571707994	/nfs/dbraw/zinc/70/79/94/571707994.db2.gz	AVZCSGMWWXMJEA-HNPFASLLSA-N	0	0	396.480	0.843	1	30	endogenous,in-man	GCEFRN
C=C1C(=O)O[C@H]2C[C@H](CO)[C@]3(O)C[C@H](O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@H]12)O3	ZINC000100776751	571822443	/nfs/dbraw/zinc/82/24/43/571822443.db2.gz	SNUZCOSRHAIVKC-RJOUUTITSA-N	0	0	396.436	0.593	1	30	endogenous,in-man	GCEFRN
CCC[C@@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000033836683	581097095	/nfs/dbraw/zinc/09/70/95/581097095.db2.gz	FOTHOLWACKDDPD-QRJUGERDSA-N	0	0	395.504	0.425	1	30		GCEFRN
CCS(=O)(=O)ON1C(=O)c2ccc(NC(=O)CCC(=O)OC)cc2C1=O	ZINC000013476670	210062633	/nfs/dbraw/zinc/06/26/33/210062633.db2.gz	YZWURFFNXBVVEM-UHFFFAOYSA-N	0	0	384.366	0.456	1	30		GCEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)CC(CO)=C1C[C@H](O)[C@](C)(O)[C@H]12	ZINC000095911428	291099197	/nfs/dbraw/zinc/09/91/97/291099197.db2.gz	CITDRWAOOHPFCD-ZSJBWHKFSA-N	0	0	378.421	0.787	1	30	biogenic,in-vitro	GCEFRN
CC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12	ZINC000095912468	291100500	/nfs/dbraw/zinc/10/05/00/291100500.db2.gz	OZZNTAYWTGDTHK-AVMQMIKKSA-N	0	0	398.496	0.923	1	30	biogenic,in-vitro	GCEFRN
COC[C@]12[C@H]3C(=O)[C@]4(O)[C@@]5(O)C(=O)C=C(C)[C@]6(C[C@H]1OC(=O)C[C@H]2[C@]46C)[C@@]35C	ZINC000095909375	291101431	/nfs/dbraw/zinc/10/14/31/291101431.db2.gz	RSBGJWBXFGBAHB-ORNHATPOSA-N	0	0	388.416	0.171	1	30	biogenic,in-vitro	GCEFRN
CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(C)=O)C[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000100257231	291099937	/nfs/dbraw/zinc/09/99/37/291099937.db2.gz	UROCTWOJYLMRHO-WLLVXSAASA-N	0	0	382.409	0.096	1	30	endogenous,in-man	GCEFRN
C[C@]12C[C@@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@@]2(O)C(=O)CO	ZINC000008552536	204279220	/nfs/dbraw/zinc/27/92/20/204279220.db2.gz	SXQQMCLQCSKJNC-LBCOYRJHSA-N	0	0	396.455	0.845	1	30		GCEFRN
CCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1F	ZINC000044352444	205084878	/nfs/dbraw/zinc/08/48/78/205084878.db2.gz	ILQVLPINFSBBFG-QPZWGXJQSA-N	0	0	396.452	0.243	1	30		GCEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H]4O[C@H](O)[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000049047744	205124975	/nfs/dbraw/zinc/12/49/75/205124975.db2.gz	SJWINKDBDHFDEN-KKVZTXORSA-N	0	0	376.405	0.532	1	30		GCEFRN
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)O)[C@H]2OC(=O)[C@@H](C)CC	ZINC000040413326	206194393	/nfs/dbraw/zinc/19/43/93/206194393.db2.gz	CFNPAWULBAZKEI-ZNUBMAPHSA-N	0	0	398.452	0.514	1	30		GCEFRN
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)O)[C@H]2OC(=O)[C@H](C)CC	ZINC000034495773	560087175	/nfs/dbraw/zinc/08/71/75/560087175.db2.gz	CFNPAWULBAZKEI-INQNUPMQSA-N	0	0	398.452	0.514	1	30	biogenic	GCEFRN
CCC[C@@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560252	581097098	/nfs/dbraw/zinc/09/70/98/581097098.db2.gz	FOTHOLWACKDDPD-OWYFMNJBSA-N	0	0	395.504	0.425	1	30		GCEFRN
Nc1nc(C#CCCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000026378022	581095929	/nfs/dbraw/zinc/09/59/29/581095929.db2.gz	LIEDMTGTABXUMA-XXHPDZBISA-N	0	0	387.440	0.342	1	30		GCEFRN
Nc1nc(C#CCCC2CCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049785728	581095975	/nfs/dbraw/zinc/09/59/75/581095975.db2.gz	LIEDMTGTABXUMA-GABDYKALSA-N	0	0	387.440	0.342	1	30		GCEFRN
Nc1nc(C#CCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	ZINC000026376294	581095977	/nfs/dbraw/zinc/09/59/77/581095977.db2.gz	RLHVEMZSFWQLLJ-BMHLXIAXSA-N	0	0	387.440	0.342	1	30		GCEFRN
N#Cc1cc2c(n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCCCC2	ZINC000017259090	210207324	/nfs/dbraw/zinc/20/73/24/210207324.db2.gz	UKPICPQZFRGKQT-UHDSXZAQSA-N	0	0	380.466	0.721	1	30		GCEFRN
C=C[C@@]12[C@@H](O)[C@@H](OC(=O)CCO)[C@@H]3C(=C)C(=O)O[C@H]3[C@@H]1C(=C)C(=O)O[C@H]2CC	ZINC000095486103	291099611	/nfs/dbraw/zinc/09/96/11/291099611.db2.gz	RZVMPVHNSFYQFW-TZSJZLCQSA-N	0	0	392.404	0.433	1	30	biogenic,in-vitro	GCEFRN
COc1ccc(S(=O)(=O)N2Cc3cc(N)ccc3C[C@H]2C(=O)NO)cc1	ZINC000001489007	209330613	/nfs/dbraw/zinc/33/06/13/209330613.db2.gz	ROVRDWIOAVCKAV-INIZCTEOSA-N	0	0	377.422	0.898	1	30		GCEFRN
C=C1[C@@H](O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12[C@H](OC)O[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000096915225	212076910	/nfs/dbraw/zinc/07/69/10/212076910.db2.gz	IGWYEXHQPGSZHK-YMPALTQQSA-N	0	0	396.480	0.140	1	30		GCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000027440681	203784632	/nfs/dbraw/zinc/78/46/32/203784632.db2.gz	AEPKEGZWKSHFOR-NPZBQGLUSA-N	0	0	382.453	0.740	1	30		GCEFRN
CCCc1ccc(C#CC#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1	ZINC000084714645	203828343	/nfs/dbraw/zinc/82/83/43/203828343.db2.gz	QBRCFXFUUIVKIT-XUVXKRRUSA-N	0	0	394.427	0.533	1	30		GCEFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1C(F)(C(F)(F)F)C(F)(F)F	ZINC000005836135	204153519	/nfs/dbraw/zinc/15/35/19/204153519.db2.gz	DNUPNICBYLLDJY-LYFYHCNISA-N	0	0	396.215	0.467	1	30		GCEFRN
C=CCOc1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@H](OC)O[C@@H]2CO)cc1O	ZINC000026749331	209177642	/nfs/dbraw/zinc/17/76/42/209177642.db2.gz	LFUJYVVEJBMMSC-JLMQTADMSA-N	0	0	379.409	0.570	1	30		GCEFRN
CCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2o1	ZINC000043491194	205083386	/nfs/dbraw/zinc/08/33/86/205083386.db2.gz	URZSAMCTZNIHKO-YFHUEUNASA-N	0	0	376.409	0.923	1	30		GCEFRN
CCCCCCCCC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	ZINC000043569473	205083507	/nfs/dbraw/zinc/08/35/07/205083507.db2.gz	IKRPDZZJFKIOBU-XLMAVXFVSA-N	0	0	380.441	0.250	1	30		GCEFRN
CCOc1nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc(N)c1C#N	ZINC000063298521	205186175	/nfs/dbraw/zinc/18/61/75/205186175.db2.gz	IYHNFVWLUSPIBF-UHFFFAOYSA-N	0	0	375.410	0.512	1	30		GCEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C[C@H](O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@H]12)O3	ZINC000195495209	206226625	/nfs/dbraw/zinc/22/66/25/206226625.db2.gz	LJFIVFJQZWRSAJ-GVWBCQMBSA-N	0	0	394.420	0.513	1	30		GCEFRN
CCOP(=O)(CCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl)OCC	ZINC000073129732	211124322	/nfs/dbraw/zinc/12/43/22/211124322.db2.gz	RYPRVDZJUPMDMS-UHFFFAOYSA-N	0	0	393.772	0.804	1	30		GCEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCCN1CCOCC1	ZINC000072323517	211090401	/nfs/dbraw/zinc/09/04/01/211090401.db2.gz	QIXVCNLUECIAOF-UHFFFAOYSA-N	0	0	399.451	0.923	2	30		GCEFRN
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@]2(O)C(=O)c1ccccc1	ZINC000027210794	210510797	/nfs/dbraw/zinc/51/07/97/210510797.db2.gz	LWFDFBCEKYABBN-GOSISDBHSA-N	0	0	387.417	0.266	1	30		GCEFRN
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO)C[C@H](O)[C@@H]12	ZINC000012493858	571693906	/nfs/dbraw/zinc/69/39/06/571693906.db2.gz	HESFZGWRDUVOMS-FJNAKSJRSA-N	0	0	378.465	0.754	1	30	endogenous,in-man	GCEFRN
CC[C@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029560108	581097528	/nfs/dbraw/zinc/09/75/28/581097528.db2.gz	UQZKUCCETSAJQQ-CAEXGNQWSA-N	0	0	381.477	0.035	1	30		GCEFRN
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(C[C@@H]2O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000257574813	291098789	/nfs/dbraw/zinc/09/87/89/291098789.db2.gz	VTEAXXDANDDCCN-CEHTZHQXSA-N	0	0	380.393	0.123	1	30	biogenic	GCEFRN
C=C(C)C(=O)O[C@@H]1C[C@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)[C@@H](COC)[C@@H]21	ZINC000103559982	291098792	/nfs/dbraw/zinc/09/87/92/291098792.db2.gz	NFTKOFUBUQZORK-KOHYINLCSA-N	0	0	392.404	0.843	1	30	biogenic,in-vitro	GCEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O	ZINC000095913314	291099194	/nfs/dbraw/zinc/09/91/94/291099194.db2.gz	DOCCUZZGOVNQFS-YRJJVJJZSA-N	0	0	378.421	0.166	1	30	biogenic,in-vitro	GCEFRN
C#Cc1ccc(-c2cn([C@@H]3C=C(Br)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1	ZINC000096907894	209135756	/nfs/dbraw/zinc/13/57/56/209135756.db2.gz	CQAXHXIWLCDFSK-KLHDSHLOSA-N	0	0	376.210	0.843	1	30		GCEFRN
C#C[C@H](CC(=O)[O-])NC(=O)CN1CCc2ccc(C3CC[NH2+]CC3)cc2C1=O	ZINC000013760121	206247059	/nfs/dbraw/zinc/24/70/59/206247059.db2.gz	VBUIJXXUZGLGAT-QGZVFWFLSA-N	0	0	383.448	0.745	1	30		GCEFRN
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@H](OC(C)=O)C[C@]3(CO)[C@]1(C)[C@]21CO1	ZINC000005767520	206627630	/nfs/dbraw/zinc/62/76/30/206627630.db2.gz	UROCTWOJYLMRHO-WVJYZQHISA-N	0	0	382.409	0.096	1	30		GCEFRN
NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CC(C(=O)[O-])C3)cc21	ZINC000014960812	207035099	/nfs/dbraw/zinc/03/50/99/207035099.db2.gz	VRZHMXKNAYJAJH-UHFFFAOYSA-N	0	0	383.817	0.498	1	30		GCEFRN
COC(=O)CN1CCCC[C@H](NC(=O)[C@H](CC(C)C)[C@@H](C)C(=O)NO)C1=O	ZINC000026180750	207310451	/nfs/dbraw/zinc/31/04/51/207310451.db2.gz	MOBAWCSMNMHMJW-MCIONIFRSA-N	0	0	385.461	0.461	1	30		GCEFRN
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@@]2(O)C(=O)c1ccccc1	ZINC000027210790	207323661	/nfs/dbraw/zinc/32/36/61/207323661.db2.gz	LWFDFBCEKYABBN-SFHVURJKSA-N	0	0	387.417	0.266	1	30		GCEFRN
C=C[C@@]1(C)C[C@H](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	ZINC000040718571	209095959	/nfs/dbraw/zinc/09/59/59/209095959.db2.gz	RNXXTXZMLODQHB-YDYCJUJBSA-N	0	0	398.496	0.922	1	30		GCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000040496374	209094056	/nfs/dbraw/zinc/09/40/56/209094056.db2.gz	AEPKEGZWKSHFOR-COKJOWCLSA-N	0	0	382.453	0.740	1	30		GCEFRN
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)O)[C@H]2OC(=O)[C@H](C)CC	ZINC000040413329	209093484	/nfs/dbraw/zinc/09/34/84/209093484.db2.gz	CFNPAWULBAZKEI-NQGHXPHWSA-N	0	0	398.452	0.514	1	30		GCEFRN
N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3C(N)=O)cc21	ZINC000014960831	221320732	/nfs/dbraw/zinc/32/07/32/221320732.db2.gz	NMLXXSFWQSUYTC-GFCCVEGCSA-N	0	0	396.860	0.432	1	30		GCEFRN
O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1)NO	ZINC000034374624	221799011	/nfs/dbraw/zinc/79/90/11/221799011.db2.gz	JRJZPKJIRHUYNP-AATRIKPKSA-N	0	0	389.437	0.506	1	30		GCEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCN1CCOCC1	ZINC000072323516	222225941	/nfs/dbraw/zinc/22/59/41/222225941.db2.gz	SWAZJXVVIZFUFP-UHFFFAOYSA-N	0	0	385.424	0.533	2	30		GCEFRN
O=S(=O)(c1cccc2ccccc21)C1S(=O)(=O)OCCOS1(=O)=O	ZINC000095558378	222354832	/nfs/dbraw/zinc/35/48/32/222354832.db2.gz	ZJLONQMJNJIABL-UHFFFAOYSA-N	0	0	392.432	0.604	1	30		GCEFRN
C=C(C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]21)[C@@H](O)CO	ZINC000033413580	518584764	/nfs/dbraw/zinc/58/47/64/518584764.db2.gz	ZTDFZLVUIVPZDU-CRDVENINSA-N	0	0	378.421	0.954	1	30	in-vitro	GCEFRN
C=C1C(=O)O[C@H]2C[C@H](CO)[C@]3(O)C[C@H](O)[C@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@H]12)O3	ZINC000100776755	571822476	/nfs/dbraw/zinc/82/24/76/571822476.db2.gz	SNUZCOSRHAIVKC-UPSLTSPZSA-N	0	0	396.436	0.593	1	30	endogenous,in-man	GCEFRN
Nc1nc(C#CCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000026376292	581095888	/nfs/dbraw/zinc/09/58/88/581095888.db2.gz	RLHVEMZSFWQLLJ-XXHPDZBISA-N	0	0	387.440	0.342	1	30		GCEFRN
N#Cc1ccc(N)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1	ZINC000028524243	581096706	/nfs/dbraw/zinc/09/67/06/581096706.db2.gz	QCSOAJSZWJKBMU-UHFFFAOYSA-N	0	0	384.787	0.262	1	30		GCEFRN
C=C[C@]1(C)[C@H](OC(=O)C(=C)[C@@H](O)CO)C[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000095910665	291099295	/nfs/dbraw/zinc/09/92/95/291099295.db2.gz	ZXYASCOGVKCEDD-XFNMEUKGSA-N	0	0	378.421	0.666	1	30	biogenic,in-vitro	GCEFRN
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4[C@](C)(O)[C@H](O)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O	ZINC000033833006	291100918	/nfs/dbraw/zinc/10/09/18/291100918.db2.gz	NWJNNRWDONVYAY-YEZQDZRTSA-N	0	0	394.464	0.802	1	30	biogenic,in-vitro	GCEFRN
CC(=O)OC[C@@]12[C@@H](O)[C@@H](O)C(C)=C[C@@H]1O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000100257527	291099978	/nfs/dbraw/zinc/09/99/78/291099978.db2.gz	JSKXQQKSUOVSKS-KRYDYKSRSA-N	0	0	382.409	0.096	1	30	endogenous,in-man	GCEFRN
CC(=O)OC[C@]12[C@@H](O)[C@@H](O)C(C)=C[C@@H]1O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000100257530	291099981	/nfs/dbraw/zinc/09/99/81/291099981.db2.gz	JSKXQQKSUOVSKS-PCORYZNPSA-N	0	0	382.409	0.096	1	30	endogenous,in-man	GCEFRN
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](CO)[NH2+]CCO)c21	ZINC000014947111	212099277	/nfs/dbraw/zinc/09/92/77/212099277.db2.gz	LICPCHXULHJNTF-XTCQQWIJSA-N	0	0	385.395	0.949	1	30		GCEFRN
C#CCN1C(=O)COc2cc(F)c(-n3nnc4nn(CCC)cc4c3=O)cc21	ZINC000098084271	209135544	/nfs/dbraw/zinc/13/55/44/209135544.db2.gz	MTWDPFUYJZHRIV-UHFFFAOYSA-N	0	0	382.355	0.885	1	30		GCEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)C[C@@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@@]21O	ZINC000017419106	206251329	/nfs/dbraw/zinc/25/13/29/206251329.db2.gz	ADBOAFOIAMBXJT-ZMQOWSQJSA-N	0	0	376.405	0.803	1	30		GCEFRN
C/C(=N\NC(=S)NNC(=S)NCCCN1CCOCC1)c1ccccn1	ZINC000013650653	206294745	/nfs/dbraw/zinc/29/47/45/206294745.db2.gz	CGLSZRRCBCJYEA-CPNJWEJPSA-N	0	0	395.558	0.371	1	30		GCEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H]4O[C@@H](O)[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000049792596	209110946	/nfs/dbraw/zinc/11/09/46/209110946.db2.gz	LFLODSREXVMKOC-PYDBRDJASA-N	0	0	378.421	0.324	1	30		GCEFRN
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027627699	207329202	/nfs/dbraw/zinc/32/92/02/207329202.db2.gz	FAQMCKSIBZGZIB-ZLJUKNTDSA-N	0	0	380.393	0.304	1	30	endogenous,in-man	GCEFRN
CCCC[C@@H](CC)NC(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029554150	207365041	/nfs/dbraw/zinc/36/50/41/207365041.db2.gz	MFGGZOXRUQUDRB-NIFZNCRKSA-N	0	0	383.493	0.329	1	30		GCEFRN
CCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	ZINC000044093717	207632405	/nfs/dbraw/zinc/63/24/05/207632405.db2.gz	ZWFXTBCMBWKCBF-VDNDLQMASA-N	0	0	383.445	0.739	1	30		GCEFRN
COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)cn1	ZINC000084587467	208094181	/nfs/dbraw/zinc/09/41/81/208094181.db2.gz	ANBKKJCWFOAXEZ-QGZVFWFLSA-N	0	0	395.437	0.618	1	30		GCEFRN
CC1(C)OC(=O)c2c1ccn(-c1ccc(S(=O)(=O)N=C(N)N)cc1)c2=O	ZINC000096909498	208328150	/nfs/dbraw/zinc/32/81/50/208328150.db2.gz	HYSDRWMATABJTB-UHFFFAOYSA-N	0	0	376.394	0.205	1	30		GCEFRN
COC(=O)CCCC(=O)Nc1ccc2c(c1)C(=O)N(OS(C)(=O)=O)C2=O	ZINC000013476666	221269636	/nfs/dbraw/zinc/26/96/36/221269636.db2.gz	VDSVQLKGOODWJV-UHFFFAOYSA-N	0	0	384.366	0.456	1	30		GCEFRN
CCCC[C@@H](CC)NC(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560204	221273088	/nfs/dbraw/zinc/27/30/88/221273088.db2.gz	MFGGZOXRUQUDRB-MRLBHPIUSA-N	0	0	383.493	0.329	1	30		GCEFRN
CCOP(=O)(CNc1nc(N)c(C(=O)N=C(N)N)nc1Cl)OCC	ZINC000073129728	222266258	/nfs/dbraw/zinc/26/62/58/222266258.db2.gz	YIPGVGJGQWDLRI-UHFFFAOYSA-N	0	0	379.745	0.761	1	30		GCEFRN
C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@@H]2[C@@]2(C)C(=O)C(=O)CC(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14	ZINC000066331891	518667011	/nfs/dbraw/zinc/66/70/11/518667011.db2.gz	WBBVXGHSWZIJST-JOVUXMDQSA-N	0	0	376.405	0.086	1	30		GCEFRN
Nc1nc(C#CCC2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049020631	581095931	/nfs/dbraw/zinc/09/59/31/581095931.db2.gz	RLHVEMZSFWQLLJ-GABDYKALSA-N	0	0	387.440	0.342	1	30		GCEFRN
CCC[C@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029569425	581097181	/nfs/dbraw/zinc/09/71/81/581097181.db2.gz	FOTHOLWACKDDPD-OLMNGRFOSA-N	0	0	395.504	0.425	1	30		GCEFRN
O=C(NO)c1cnc(N2CCN([C@@H](/C=C/c3ccc(F)cc3)CO)CC2)nc1	ZINC000038238840	581102151	/nfs/dbraw/zinc/10/21/51/581102151.db2.gz	UOEXMKBLKQPTKA-ZVVFDCPKSA-N	0	0	387.415	0.931	1	30		GCEFRN
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](OC(=O)C(=C)CO)C2	ZINC000038558357	291099610	/nfs/dbraw/zinc/09/96/10/291099610.db2.gz	FZALQGCQQJLGKE-LIGLGGLYSA-N	0	0	392.404	0.458	1	30	biogenic,in-vitro	GCEFRN
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO	ZINC000066112219	212075980	/nfs/dbraw/zinc/07/59/80/212075980.db2.gz	SNVYDNOGPYZQEV-KUHUBIRLSA-N	0	0	377.400	0.657	1	30	in-vitro	GCEFRN
C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4CCC)c3=O)cc21	ZINC000098082347	209135850	/nfs/dbraw/zinc/13/58/50/209135850.db2.gz	BAAUYDHSONOOPV-UHFFFAOYSA-N	0	0	382.355	0.885	1	30		GCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000027440692	206253101	/nfs/dbraw/zinc/25/31/01/206253101.db2.gz	AEPKEGZWKSHFOR-BTLIVMRNSA-N	0	0	382.453	0.740	1	30		GCEFRN
O=C1C[C@@H](O)[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@H]5O	ZINC000032036222	206264009	/nfs/dbraw/zinc/26/40/09/206264009.db2.gz	BCPICRNXIKGDCQ-LZVSGGPWSA-N	0	0	382.324	0.961	1	30		GCEFRN
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)[N-]C(=O)C[NH2+]C)cc21	ZINC000027199197	207323911	/nfs/dbraw/zinc/32/39/11/207323911.db2.gz	LDZKSFIAAKAVTR-WPRPVWTQSA-N	0	0	395.528	0.829	1	30		GCEFRN
CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(=O)(=O)[N-]C(=O)C[NH2+]C)cc21	ZINC000027199181	207323951	/nfs/dbraw/zinc/32/39/51/207323951.db2.gz	LDZKSFIAAKAVTR-PSASIEDQSA-N	0	0	395.528	0.829	1	30		GCEFRN
CC(=O)OC[C@]12CC[C@@]3(C)O[C@H]3[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000027656923	207329474	/nfs/dbraw/zinc/32/94/74/207329474.db2.gz	ZIJMHFXHKCZCCK-DXZAWPFPSA-N	0	0	382.409	0.336	1	30		GCEFRN
O=C(CCS(=O)(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1)NO	ZINC000028527790	207343218	/nfs/dbraw/zinc/34/32/18/207343218.db2.gz	VZNKSEFCLYNXRA-UHFFFAOYSA-N	0	0	394.453	0.941	1	30		GCEFRN
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NO	ZINC000028714443	207348419	/nfs/dbraw/zinc/34/84/19/207348419.db2.gz	RKNUZXZUVAWQOQ-ILXRZTDVSA-N	0	0	393.440	0.590	1	30		GCEFRN
CCC(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)CC1	ZINC000095557618	208232705	/nfs/dbraw/zinc/23/27/05/208232705.db2.gz	WGLLOZFTMLKSGQ-UHFFFAOYSA-N	0	0	380.470	0.620	1	30		GCEFRN
CCCC[C@H](CC)NC(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560205	221272594	/nfs/dbraw/zinc/27/25/94/221272594.db2.gz	MFGGZOXRUQUDRB-QTVXIADOSA-N	0	0	383.493	0.329	1	30		GCEFRN
C=C1C(=O)O[C@H]2C[C@H](CO)[C@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@H]12)O3	ZINC000100776748	571822424	/nfs/dbraw/zinc/82/24/24/571822424.db2.gz	SNUZCOSRHAIVKC-PIOSWDLLSA-N	0	0	396.436	0.593	1	30	endogenous,in-man	GCEFRN
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C[C@H](C)O)[C@H]2OC(=O)[C@@H](C)CC	ZINC000034495776	291099201	/nfs/dbraw/zinc/09/92/01/291099201.db2.gz	CFNPAWULBAZKEI-LAEJNWDASA-N	0	0	398.452	0.514	1	30	biogenic,in-vitro	GCEFRN
C=C1[C@H]2C[C@@]3(C(=O)O[C@H]4C[C@H](O)C(C)(C)[C@H]5[C@H](O)OC(=O)[C@]54[C@@H]3CC2)[C@@H]1O	ZINC000095911177	291099287	/nfs/dbraw/zinc/09/92/87/291099287.db2.gz	WRPBKNUCLLLHGA-VCLXPVPQSA-N	0	0	378.421	0.514	1	30	biogenic,in-vitro	GCEFRN
CO[C@@H]1[C@@H]2OC(=O)[C@@H]([C@H]2C(C)C)[C@@]2(O)[C@H]3O[C@H]3[C@]3(C[C@H]([C@H](C)O)C(=O)O3)[C@]12C	ZINC000095914388	291101480	/nfs/dbraw/zinc/10/14/80/291101480.db2.gz	ZZBIHAVENDMJFR-GUMVDTSJSA-N	0	0	396.436	0.030	1	30	biogenic,in-vitro	GCEFRN
CC(C)[C@@]12O[C@@H]1[C@]13O[C@H]1C[C@H]1C4=C(CC[C@@]1(C)[C@@]3(O)[C@H](O)[C@@H]2O)C(=O)OC4	ZINC000070454476	291100078	/nfs/dbraw/zinc/10/00/78/291100078.db2.gz	FMCYKVIHEKZEQY-PJNBDVDCSA-N	0	0	378.421	0.058	1	30	biogenic,in-vitro	GCEFRN
CNC(=S)N/N=C(C(=N/NC(=S)NC)\c1ccccn1)/c1ccccn1	ZINC000001653430	212252226	/nfs/dbraw/zinc/25/22/26/212252226.db2.gz	ZKWAXXIOGSZGMU-JZTLMNBPSA-N	0	0	386.510	0.773	1	30		GCEFRN
C=C[C@@]1(C)C[C@H](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	ZINC000169372769	212113547	/nfs/dbraw/zinc/11/35/47/212113547.db2.gz	RNXXTXZMLODQHB-PPBZOUFVSA-N	0	0	398.496	0.922	1	30		GCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@@H](OC=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000169322189	212112508	/nfs/dbraw/zinc/11/25/08/212112508.db2.gz	AEPKEGZWKSHFOR-RLWLRDMZSA-N	0	0	382.453	0.740	1	30		GCEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CSC)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013472024	212097620	/nfs/dbraw/zinc/09/76/20/212097620.db2.gz	DZVQSQRNHKKZLJ-IWCJZZDYSA-N	0	0	377.470	0.932	1	30		GCEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C[C@H](O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@H]12)O3	ZINC000195495206	209135708	/nfs/dbraw/zinc/13/57/08/209135708.db2.gz	LJFIVFJQZWRSAJ-KMGLJPTJSA-N	0	0	394.420	0.513	1	30		GCEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)C[C@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@@]21O	ZINC000195466867	209135326	/nfs/dbraw/zinc/13/53/26/209135326.db2.gz	ADBOAFOIAMBXJT-ZESOLSMVSA-N	0	0	376.405	0.803	1	30		GCEFRN
Cc1ccncc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	ZINC000073222039	209111665	/nfs/dbraw/zinc/11/16/65/209111665.db2.gz	VQRSYIHAPQIJKZ-NGFQHRJXSA-N	0	0	389.843	0.330	1	30		GCEFRN
C=C1[C@@H](O)[C@]23C[C@@]1(O)C[C@@H](O)[C@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000103240384	206228774	/nfs/dbraw/zinc/22/87/74/206228774.db2.gz	WNCXXTYZZHJBOB-FQCJEYDISA-N	0	0	378.421	0.120	1	30		GCEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@](C)(O)[C@@H](C)O)C[C@@]1(C)[C@H](O)CCC(=C)[C@H]21	ZINC000029134115	206256106	/nfs/dbraw/zinc/25/61/06/206256106.db2.gz	KCJQFSPRHCELGR-VCODTPBCSA-N	0	0	380.437	0.865	1	30		GCEFRN
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000006499786	206261769	/nfs/dbraw/zinc/26/17/69/206261769.db2.gz	KUOSLPBZDWVFER-XFNMEUKGSA-N	0	0	378.421	0.666	1	30	biogenic	GCEFRN
CCOC(=O)NC1=C(N2C[C@H]2C)C(=O)C(NC(=O)OCC)=C(N2C[C@@H]2C)C1=O	ZINC000100970261	206304129	/nfs/dbraw/zinc/30/41/29/206304129.db2.gz	DVLVSMSYUQZGPD-SKKJJOQGSA-N	0	0	392.412	0.462	1	30		GCEFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(C(F)(F)F)C(F)(F)F	ZINC000017216334	207088069	/nfs/dbraw/zinc/08/80/69/207088069.db2.gz	DNUPNICBYLLDJY-RRKCRQDMSA-N	0	0	396.215	0.467	1	30		GCEFRN
CC(=O)OC[C@]12C[C@@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000027627689	207328672	/nfs/dbraw/zinc/32/86/72/207328672.db2.gz	TVZHDVCTOCZDNE-MAORFSPBSA-N	0	0	382.409	0.096	1	30		GCEFRN
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H](O)CC)[C@H](F)C(=O)NO	ZINC000013587655	221275812	/nfs/dbraw/zinc/27/58/12/221275812.db2.gz	ZWAGHAOKLTZRCM-CRWXNKLISA-N	0	0	375.441	0.514	1	30		GCEFRN
COc1ccc(S(=O)(=O)N2Cc3cc(O)c(O)cc3C[C@@H]2C(=O)NO)cc1	ZINC000013472389	221268852	/nfs/dbraw/zinc/26/88/52/221268852.db2.gz	ARYFYNRCEHBMQQ-CQSZACIVSA-N	0	0	394.405	0.727	1	30		GCEFRN
CCCCCCN(C)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560222	221273016	/nfs/dbraw/zinc/27/30/16/221273016.db2.gz	SWAYIROKNUBACG-QPSCCSFWSA-N	0	0	383.493	0.283	1	30		GCEFRN
O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1	ZINC000028963519	221687718	/nfs/dbraw/zinc/68/77/18/221687718.db2.gz	WFYBTESVTKBMEB-UHFFFAOYSA-N	0	0	386.430	0.912	1	30		GCEFRN
C=C(C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]21)[C@H](O)CO	ZINC000036378988	221854939	/nfs/dbraw/zinc/85/49/39/221854939.db2.gz	ZTDFZLVUIVPZDU-NMLCVEJISA-N	0	0	378.421	0.954	1	30		GCEFRN
NC(=O)c1nc(C#Cc2ccc(Br)cc2)n(COCCCO)n1	ZINC000064528399	222071976	/nfs/dbraw/zinc/07/19/76/222071976.db2.gz	MFXOXTLYTCMBKG-UHFFFAOYSA-N	0	0	379.214	0.896	1	30		GCEFRN
O=S(=O)(c1ccc2ccccc2c1)C1S(=O)(=O)OCCOS1(=O)=O	ZINC000095558379	222354369	/nfs/dbraw/zinc/35/43/69/222354369.db2.gz	GTMZGJLOVJXIOU-UHFFFAOYSA-N	0	0	392.432	0.604	1	30		GCEFRN
NS(=O)(=O)c1cccc2c1C(=O)C(SCCO)=C(SCCO)C2=O	ZINC000096914783	222428633	/nfs/dbraw/zinc/42/86/33/222428633.db2.gz	APCMVHYTSUTWQR-UHFFFAOYSA-N	0	0	389.476	0.376	1	30		GCEFRN
CC(=O)C[C@H]1[C@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])c1ccccc1C2=O	ZINC000020529014	519438900	/nfs/dbraw/zinc/43/89/00/519438900.db2.gz	YXKRHSBEARSTKE-DJIMGWMZSA-N	0	0	377.353	0.274	2	30		GCEFRN
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]2C	ZINC000014450238	571708030	/nfs/dbraw/zinc/70/80/30/571708030.db2.gz	AVZCSGMWWXMJEA-MNNJCGFTSA-N	0	0	396.480	0.843	1	30	endogenous,in-man	GCEFRN
CCC[C@H]1CCCCN1C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560253	581097079	/nfs/dbraw/zinc/09/70/79/581097079.db2.gz	FOTHOLWACKDDPD-YXMSTPNBSA-N	0	0	395.504	0.425	1	30		GCEFRN
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)[C@@H](COC)[C@@H]21	ZINC000085724604	291098795	/nfs/dbraw/zinc/09/87/95/291098795.db2.gz	NFTKOFUBUQZORK-VWKXZZMTSA-N	0	0	392.404	0.843	1	30	biogenic	GCEFRN
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@@H]2[C@]12[C@H]([C@H](O)[C@@]3(O)O[C@@H]1OC)C(C)(C)CC[C@@H]2O	ZINC000095914766	291099195	/nfs/dbraw/zinc/09/91/95/291099195.db2.gz	RBQOWGQGMNLZHR-KAZRGWCASA-N	0	0	394.464	0.348	1	30	biogenic,in-vitro	GCEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C/CO)CO)CC(=C)[C@]1(O)CC=C(C)[C@H]21	ZINC000013325961	291099202	/nfs/dbraw/zinc/09/92/02/291099202.db2.gz	FYELXSMRGZZTNO-OIECKMMNSA-N	0	0	376.405	0.564	1	30	biogenic	GCEFRN
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)C	ZINC000014692891	291100503	/nfs/dbraw/zinc/10/05/03/291100503.db2.gz	DDAUKBBLCGQHIP-PNDNMGPMSA-N	0	0	382.453	0.551	1	30	endogenous,in-man	GCEFRN
COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@@H]4[C@@]3(C)[C@H]([C@H](O)[C@@H](O)[C@@]4(C)O)[C@@]2(C)C1=O	ZINC000033833043	291101283	/nfs/dbraw/zinc/10/12/83/291101283.db2.gz	WNKCCKMAFDLLDA-FUAFJYTKSA-N	0	0	394.464	0.802	1	30	biogenic,in-vitro	GCEFRN
CC(=O)OC[C@]12[C@H](C=C(C)[C@H](O)[C@H]1O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	ZINC000100257535	291099951	/nfs/dbraw/zinc/09/99/51/291099951.db2.gz	JSKXQQKSUOVSKS-GVJOKPIQSA-N	0	0	382.409	0.096	1	30	endogenous,in-man	GCEFRN
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCc1ccc(O)cc1)[C@@H](C)CC	ZINC000032303428	212160852	/nfs/dbraw/zinc/16/08/52/212160852.db2.gz	RZHVVXDUYUESJI-STECZYCISA-N	0	0	392.452	0.912	1	30		GCEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)C[C@@]1(C)[C@H](O)CCC(=C)[C@H]21	ZINC000029134116	212109024	/nfs/dbraw/zinc/10/90/24/212109024.db2.gz	KCJQFSPRHCELGR-HCGLQCSDSA-N	0	0	380.437	0.865	1	30		GCEFRN
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)C[C@@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	ZINC000013685008	206247745	/nfs/dbraw/zinc/24/77/45/206247745.db2.gz	LJFIVFJQZWRSAJ-XHQDUOMNSA-N	0	0	394.420	0.513	1	30		GCEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@@]21O	ZINC000017419109	206251938	/nfs/dbraw/zinc/25/19/38/206251938.db2.gz	ADBOAFOIAMBXJT-SLHUJJPWSA-N	0	0	376.405	0.803	1	30		GCEFRN
COC(=O)[C@@]1(O)C(OC)=C(OC)C(=O)[C@]12OC(c1ccc(O)cc1)=CC2=O	ZINC000034554626	206264083	/nfs/dbraw/zinc/26/40/83/206264083.db2.gz	PDQUFOPZEHNTQQ-ROUUACIJSA-N	0	0	376.317	0.062	1	30		GCEFRN
N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCCCC2	ZINC000017259087	207087339	/nfs/dbraw/zinc/08/73/39/207087339.db2.gz	UKPICPQZFRGKQT-BQJWPVKWSA-N	0	0	380.466	0.721	1	30		GCEFRN
O=C(NO)c1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1	ZINC000026670948	207317320	/nfs/dbraw/zinc/31/73/20/207317320.db2.gz	XZLXJYHIADSFPG-UHFFFAOYSA-N	0	0	389.433	0.952	1	30		GCEFRN
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(C)C)C(=O)O[C@H]21	ZINC000040874054	209095316	/nfs/dbraw/zinc/09/53/16/209095316.db2.gz	NNBPMFMHJCFBIS-WLEINZGESA-N	0	0	379.453	0.717	1	30		GCEFRN
C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H](O)[C@H](C)[C@@](O)(C(=O)C[C@@H](C)O)[C@H]2OC(=O)[C@H](C)CC	ZINC000040413323	209093384	/nfs/dbraw/zinc/09/33/84/209093384.db2.gz	CFNPAWULBAZKEI-KKNLJDKJSA-N	0	0	398.452	0.514	1	30		GCEFRN
CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(C)cc1)[C@H](CO)C(=O)NO)C(C)(C)C	ZINC000013473800	221268963	/nfs/dbraw/zinc/26/89/63/221268963.db2.gz	KNCYWVRUUBOHGE-RRFJBIMHSA-N	0	0	379.457	0.469	1	30	in-vivo	GCEFRN
CCCCCCCCO[C@@H]1C[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)O1	ZINC000049872438	222003228	/nfs/dbraw/zinc/00/32/28/222003228.db2.gz	HWUIXTOYWVNJQE-FXVDGXSLSA-N	0	0	378.462	0.295	1	30		GCEFRN
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]2C	ZINC000014450241	571708136	/nfs/dbraw/zinc/70/81/36/571708136.db2.gz	AVZCSGMWWXMJEA-OGAIHWIASA-N	0	0	396.480	0.843	1	30	endogenous,in-man	GCEFRN
CCOC(=O)c1ccc(NN=C(C(N)=S)C(=O)N2CCN(C)CC2)cc1	ZINC000025174062	570739737	/nfs/dbraw/zinc/73/97/37/570739737.db2.gz	YXUJTGJEVVHSRU-ZHZULCJRSA-N	0	0	377.470	0.691	2	30		GCEFRN
CC[C@@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000033836677	581097566	/nfs/dbraw/zinc/09/75/66/581097566.db2.gz	UQZKUCCETSAJQQ-AIEDFZFUSA-N	0	0	381.477	0.035	1	30		GCEFRN
COc1ccc(S(=O)(=O)N2CN(C(C)(C)C)C(=O)C[C@@H]2C(=O)NO)cc1	ZINC000025969995	581097634	/nfs/dbraw/zinc/09/76/34/581097634.db2.gz	VAQNHYAKIUNIKM-CYBMUJFWSA-N	0	0	385.442	0.548	1	30		GCEFRN
C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)[C@](C)(O)CO)[C@@H]12)O3	ZINC000084154330	291099196	/nfs/dbraw/zinc/09/91/96/291099196.db2.gz	YPLCCQMLBSLPHF-QVHMSYDXSA-N	0	0	380.393	0.411	1	30	biogenic,in-vitro	GCEFRN
C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	ZINC000006499784	291099608	/nfs/dbraw/zinc/09/96/08/291099608.db2.gz	KUOSLPBZDWVFER-FPEUBTHASA-N	0	0	378.421	0.666	1	30	biogenic	GCEFRN
CC(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)[C@H](OC(C)=O)C[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000100257226	291100086	/nfs/dbraw/zinc/10/00/86/291100086.db2.gz	UROCTWOJYLMRHO-JHFVDCSKSA-N	0	0	382.409	0.096	1	30	endogenous,in-man	GCEFRN
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@H]12)O3	ZINC000031959827	212109872	/nfs/dbraw/zinc/10/98/72/212109872.db2.gz	LJFIVFJQZWRSAJ-MFQSRMIGSA-N	0	0	394.420	0.513	1	30		GCEFRN
C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCO)c1=O	ZINC000013804950	212097947	/nfs/dbraw/zinc/09/79/47/212097947.db2.gz	PKIXGFKHUAYVRR-CMDGGOBGSA-N	0	0	380.404	0.701	1	30		GCEFRN
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@@]21O	ZINC000195466871	209135587	/nfs/dbraw/zinc/13/55/87/209135587.db2.gz	ADBOAFOIAMBXJT-UCEHHPRUSA-N	0	0	376.405	0.803	1	30		GCEFRN
C#Cc1cccc(-c2cn([C@H]3C=C(Br)[C@@H](O)[C@@H](O)[C@@H]3O)nn2)c1	ZINC000096907896	209135454	/nfs/dbraw/zinc/13/54/54/209135454.db2.gz	OYBDAWKUDZSDQI-ZJIFWQFVSA-N	0	0	376.210	0.843	1	30		GCEFRN
C=C1[C@@H](O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H]4O[C@H](O)[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	ZINC000049785350	209110497	/nfs/dbraw/zinc/11/04/97/209110497.db2.gz	LFLODSREXVMKOC-ORSVPJRTSA-N	0	0	378.421	0.324	1	30		GCEFRN
C=CCCCCSc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049018462	209109313	/nfs/dbraw/zinc/10/93/13/209109313.db2.gz	WURHLJKAHCLJRT-CGEWXTDFSA-N	0	0	381.458	0.468	1	30		GCEFRN
C[C@@]12C[C@H](O)[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@@]3(C)[C@@H]1[C@@H]1OC(=O)[C@@]2(O)[C@H]2O[C@H]21	ZINC000028973699	207352843	/nfs/dbraw/zinc/35/28/43/207352843.db2.gz	PYRTUYSUPAFERK-HIKGYAAUSA-N	0	0	390.388	0.715	1	30		GCEFRN
Cn1c2[nH]c(N=NC3SCC(=O)N3Cc3ccccc3)nc2c(=O)n(C)c1=O	ZINC000031909209	207388205	/nfs/dbraw/zinc/38/82/05/207388205.db2.gz	GUBJPQPIGAMWQI-LTGZKZEYSA-N	0	0	399.436	0.419	1	30		GCEFRN
COC(=O)C(=C(NN)C(=O)Nc1cccc(O)c1)c1nc2ccccc2[nH]c1=O	ZINC000017216126	221381059	/nfs/dbraw/zinc/38/10/59/221381059.db2.gz	SFWIMGNOZCIEAB-SZLGDNHQSA-N	0	0	395.375	0.839	1	30		GCEFRN
CC(C)[C@H](NC(=O)N[C@@H](CS)C(=O)NC[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000040977096	221936529	/nfs/dbraw/zinc/93/65/29/221936529.db2.gz	OIWXQADGSMPYNK-ILXRZTDVSA-N	0	0	396.513	0.379	1	30		GCEFRN
N#Cc1ncnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c21	ZINC000095593772	222357847	/nfs/dbraw/zinc/35/78/47/222357847.db2.gz	UUXFDKRBQNHBNO-UHFFFAOYSA-N	0	0	388.387	0.997	1	30		GCEFRN
C=C(C)C[C@H](NC(=O)[C@@H](CO)NC(=O)CCCCC(C)C)C(=O)[C@@]1(CO)CO1	ZINC000005452790	560202248	/nfs/dbraw/zinc/20/22/48/560202248.db2.gz	ZPLVYYNMRMBNGE-RZQQEMMASA-N	0	0	398.500	0.461	1	30	in-vitro	GCEFRN
N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	ZINC000473084157	1199907338	/nfs/dbraw/zinc/90/73/38/1199907338.db2.gz	FQGSDMLXGNWQGV-UHFFFAOYSA-N	0	0	386.437	0.955	1	30		GCEFRN
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)C(=O)OC[C@]35[C@@H](CC(=O)O[C@@H]5C[C@@H]12)[C@H]4C	ZINC000006488796	291100502	/nfs/dbraw/zinc/10/05/02/291100502.db2.gz	XCAPDGKSNAMUQC-XRFSQBOSSA-N	0	0	376.405	0.374	1	30	biogenic,in-vitro	GCEFRN
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)C[C@H]1OC(=O)CC(C)C	ZINC000014692889	291100506	/nfs/dbraw/zinc/10/05/06/291100506.db2.gz	DDAUKBBLCGQHIP-MKUKFTDBSA-N	0	0	382.453	0.551	1	30	endogenous,in-man	GCEFRN
CCS(=O)(=O)ON1C(=O)c2ccc(NC(=O)CCCC(=O)OC)cc2C1=O	ZINC000001547204	212249192	/nfs/dbraw/zinc/24/91/92/212249192.db2.gz	WGGORIKZTULMST-UHFFFAOYSA-N	0	0	398.393	0.846	1	30		GCEFRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@H](O1)[C@H](OC=O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]12C	ZINC000027440686	212107426	/nfs/dbraw/zinc/10/74/26/212107426.db2.gz	AEPKEGZWKSHFOR-QIFRRDRDSA-N	0	0	382.453	0.740	1	30		GCEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@](C)(O)[C@@H](C)O)C[C@@]1(C)[C@H](O)CCC(=C)[C@H]21	ZINC000029134112	212110041	/nfs/dbraw/zinc/11/00/41/212110041.db2.gz	KCJQFSPRHCELGR-OFHBECOOSA-N	0	0	380.437	0.865	1	30		GCEFRN
C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccc(OC)c2)n(C)c1=O	ZINC000103251205	212080951	/nfs/dbraw/zinc/08/09/51/212080951.db2.gz	JOAYKSVANSXOGH-UHFFFAOYSA-N	0	0	379.420	0.949	1	30		GCEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCN(CC)CC[C@@H]2C(=O)NO)cc1	ZINC000028334660	206255129	/nfs/dbraw/zinc/25/51/29/206255129.db2.gz	KJFHTZIVTSKATM-QGZVFWFLSA-N	0	0	395.481	0.679	1	30		GCEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCN(C)CC[C@@H]2C(=O)NO)cc1	ZINC000028334644	206255435	/nfs/dbraw/zinc/25/54/35/206255435.db2.gz	UNINFAIJOLFFHN-MRXNPFEDSA-N	0	0	381.454	0.289	1	30		GCEFRN
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCCCCC2	ZINC000017259094	207088616	/nfs/dbraw/zinc/08/86/16/207088616.db2.gz	UKPICPQZFRGKQT-QEOTZNIISA-N	0	0	380.466	0.721	1	30		GCEFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3CO[C@H](C/[NH+]=C/N(C)C)C3)[C@H](C)[C@H]12	ZINC000026834380	207319511	/nfs/dbraw/zinc/31/95/11/207319511.db2.gz	QFNTZGGFKYDAMX-DRCNDUFASA-N	0	0	397.497	0.621	1	30		GCEFRN
CO/N=C/c1cn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)nn1	ZINC000028094228	207334748	/nfs/dbraw/zinc/33/47/48/207334748.db2.gz	GTUBRVXIOOUIKJ-XLYNVKOHSA-N	0	0	376.348	0.848	1	30		GCEFRN
CCN(c1nc(N)c(C(=O)N=C(N)N)nc1I)C(C)C	ZINC000073141094	208032015	/nfs/dbraw/zinc/03/20/15/208032015.db2.gz	ZPTOXGGKTTUMEL-UHFFFAOYSA-N	0	0	391.217	0.312	1	30		GCEFRN
COc1ccc(S(=O)(=O)N2C[C@H](NOC(C)(C)C)C[C@@H]2C(=O)NO)cc1	ZINC000013803467	221289285	/nfs/dbraw/zinc/28/92/85/221289285.db2.gz	AJUUQAWYLUYLDD-BXUZGUMPSA-N	0	0	387.458	0.652	1	30		GCEFRN
CNC(=O)OCc1c(COC(=O)NC)n(C)c2c1C(=O)C(N1CC1)=C(C)C2=O	ZINC000029548033	221695222	/nfs/dbraw/zinc/69/52/22/221695222.db2.gz	YSMSGTOQGZGDKB-UHFFFAOYSA-N	0	0	390.396	0.706	1	30		GCEFRN
CCCCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000049774336	222002632	/nfs/dbraw/zinc/00/26/32/222002632.db2.gz	DBHBIZXIRLVAKZ-FSUOKIBISA-N	0	0	376.413	0.053	1	30		GCEFRN
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@H]2C(=O)C3C(=O)c4c(O)cccc4C[C@@H]3C[C@H]21	ZINC000100759636	222462622	/nfs/dbraw/zinc/46/26/22/222462622.db2.gz	ARIAFWGPXNYCQI-JXHLQSRASA-N	0	0	398.415	0.849	1	30		GCEFRN
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C=O)C[C@H](O)[C@@H]12	ZINC000012493586	571693927	/nfs/dbraw/zinc/69/39/27/571693927.db2.gz	XUQWWIFROYJHCU-FJNAKSJRSA-N	0	0	376.449	0.961	1	30	endogenous,in-man	GCEFRN
CC#CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)=O)CC2)cc1	ZINC000040973358	581093744	/nfs/dbraw/zinc/09/37/44/581093744.db2.gz	UZCHBPQXZPPPNZ-UHFFFAOYSA-N	0	0	394.449	0.749	1	30		GCEFRN
CC1=C[C@@H]2O[C@@H]3[C@@H](O)[C@@H](O)[C@@](C)([C@@]34CO4)[C@]2(CO)C[C@H]1OC(=O)CC(C)C	ZINC000014692893	291100505	/nfs/dbraw/zinc/10/05/05/291100505.db2.gz	DDAUKBBLCGQHIP-NXDWMYKISA-N	0	0	382.453	0.551	1	30	endogenous,in-man	GCEFRN
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCc1ccc(O)cc1)[C@H](C)CC	ZINC000032303429	212160956	/nfs/dbraw/zinc/16/09/56/212160956.db2.gz	RZHVVXDUYUESJI-ZCPGHIKRSA-N	0	0	392.452	0.912	1	30		GCEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCC)n1	ZINC000013475050	212097614	/nfs/dbraw/zinc/09/76/14/212097614.db2.gz	DCQKFEHUCAMISH-XKLVTHTNSA-N	0	0	375.429	0.411	1	30		GCEFRN
C#CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(C)c1=O	ZINC000103251226	206230175	/nfs/dbraw/zinc/23/01/75/206230175.db2.gz	WXFOODWTBXEZGF-UHFFFAOYSA-N	0	0	379.420	0.688	1	30		GCEFRN
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)NO)C2CCS(=O)CC2)cc1	ZINC000013586016	206247014	/nfs/dbraw/zinc/24/70/14/206247014.db2.gz	NPIXRIRDKCZNLD-GETIGHOQSA-N	0	0	399.490	0.895	1	30		GCEFRN
CC(C)(C)c1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1	ZINC000028873098	206255611	/nfs/dbraw/zinc/25/56/11/206255611.db2.gz	LEHRCUIPNXWRPN-RCCFBDPRSA-N	0	0	384.432	0.875	1	30		GCEFRN
CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	ZINC000017119677	207084990	/nfs/dbraw/zinc/08/49/90/207084990.db2.gz	DQSOKUXXNKVRAY-NKOUSSCVSA-N	0	0	378.377	0.512	1	30		GCEFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(C(F)(F)F)C(F)(F)F	ZINC000017216336	207088797	/nfs/dbraw/zinc/08/87/97/207088797.db2.gz	DNUPNICBYLLDJY-XVMARJQXSA-N	0	0	396.215	0.467	1	30		GCEFRN
CCC[C@@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029569423	207365657	/nfs/dbraw/zinc/36/56/57/207365657.db2.gz	FOTHOLWACKDDPD-RBGFHDKUSA-N	0	0	395.504	0.425	1	30		GCEFRN
CCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	ZINC000043574846	207629998	/nfs/dbraw/zinc/62/99/98/207629998.db2.gz	HVAMJOLLDMBJTD-JJAZEVLHSA-N	0	0	384.429	0.368	1	30		GCEFRN
CS(=O)(=O)c1ccc2c(c1)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)N2	ZINC000013470452	221268929	/nfs/dbraw/zinc/26/89/29/221268929.db2.gz	BXBHQBATRBBMNC-UHFFFAOYSA-N	0	0	394.434	0.506	1	30		GCEFRN
CCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)CC#N)C3)c1	ZINC000013478991	221269609	/nfs/dbraw/zinc/26/96/09/221269609.db2.gz	YOIPVHWFVIWVBY-BEFAXECRSA-N	0	0	383.408	0.898	3	30		GCEFRN
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	ZINC000078509734	222297121	/nfs/dbraw/zinc/29/71/21/222297121.db2.gz	SBTGISCCOLPWIT-WREZKNJXSA-N	0	0	396.455	0.700	1	30		GCEFRN
C[C@@H]([NH3+])[C@H](N)C(=O)[N-]S(=O)(=O)C=Cc1cccc(-c2cc(N)ncn2)c1	ZINC000095595254	222357533	/nfs/dbraw/zinc/35/75/33/222357533.db2.gz	MKMPSSKQFJXBCJ-ISPAPPPSSA-N	0	0	376.442	0.657	1	30		GCEFRN
O=C1/C(=N\N[C@@H]2CS(=O)(=O)C[C@@H]2O)c2ccccc2N1Cc1ccccc1	ZINC000100563800	526947313	/nfs/dbraw/zinc/94/73/13/526947313.db2.gz	OIFZVVBMBNWYPJ-ZSGZCDRYSA-N	0	0	385.445	0.685	3	30		GCEFRN
O=C1/C(=N\N[C@H]2CS(=O)(=O)C[C@@H]2O)c2ccccc2N1Cc1ccccc1	ZINC000100563803	526948211	/nfs/dbraw/zinc/94/82/11/526948211.db2.gz	OIFZVVBMBNWYPJ-LCRFYFKDSA-N	0	0	385.445	0.685	3	30		GCEFRN
C=C(C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/C)C3=CC(=O)[C@@](C)(O3)[C@@H]1O)OC(=O)[C@@]21CO1	ZINC000169401987	560044546	/nfs/dbraw/zinc/04/45/46/560044546.db2.gz	SCYULBYWDDKXSN-CNSLLKDDSA-N	0	0	376.361	0.348	1	30	biogenic	GCEFRN
CCC[C@@H]1CCCCN1C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000033836681	581097166	/nfs/dbraw/zinc/09/71/66/581097166.db2.gz	FOTHOLWACKDDPD-XFIYOXNOSA-N	0	0	395.504	0.425	1	30		GCEFRN