smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3[C@@H](C)O[C@@H]3C[NH3+])[C@H](C)[C@@H]12	ZINC000029481179	202187900	/nfs/dbraw/zinc/18/79/00/202187900.db2.gz	MRJRQLTUNDTFKN-DWKJHBICSA-N	0	0	342.417	-0.012	1	0		EBAFRN
O=C1N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]2(O)N1	ZINC000006093444	201057819	/nfs/dbraw/zinc/05/78/19/201057819.db2.gz	AMKORUFKJJIBRU-GIDNPQMSSA-N	0	0	327.138	-0.323	1	0		EBAFRN
O=c1nc(NCc2ccccc2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000096335823	262508359	/nfs/dbraw/zinc/50/83/59/262508359.db2.gz	HRBTUPZXFQGNOW-ZGKBOVNRSA-N	0	0	333.344	-0.533	2	0		EBAFRN
CC(C)c1ccc(CO)cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014485562	571709389	/nfs/dbraw/zinc/70/93/89/571709389.db2.gz	IILRAPUPZQMHJL-SUJAAXHWSA-N	0	0	328.361	-0.519	1	0	endogenous,in-man	EBAFRN
C/C(=C/C=C\C[C@H](C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO	ZINC000015120365	574413792	/nfs/dbraw/zinc/41/37/92/574413792.db2.gz	BMZXRCYRAQEICG-ITWCHDMKSA-N	0	0	332.393	-0.676	1	0	endogenous,in-man	EBAFRN
CC(C)C1=CC[C@@]2(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@]3(O)O[C@@H]2C1	ZINC000095919036	290950003	/nfs/dbraw/zinc/95/00/03/290950003.db2.gz	CSCBRJMLQJUDBK-HHYIAMCXSA-N	0	0	330.377	-0.336	1	0	biogenic,in-vitro	EBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)S2)cc1CC(F)(F)F	ZINC000027890971	202161772	/nfs/dbraw/zinc/16/17/72/202161772.db2.gz	PUZKEWARCWLCTF-BWZBUEFSSA-N	0	0	326.296	-0.001	1	0		EBAFRN
CC(=O)OCC(CCn1cnc2c1nc(N)[nH]c2=O)COC(C)=O	ZINC000029415842	202186486	/nfs/dbraw/zinc/18/64/86/202186486.db2.gz	KQURMIWGELPUHQ-UHFFFAOYSA-N	0	0	337.336	-0.166	1	0	world	EBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3COC[C@H]3C[NH3+])[C@H](C)[C@H]12	ZINC000029398646	202186832	/nfs/dbraw/zinc/18/68/32/202186832.db2.gz	DTNWDBNVPLMUMV-MPVQUNCYSA-N	0	0	342.417	-0.153	1	0		EBAFRN
CC(Br)=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000032138088	202223066	/nfs/dbraw/zinc/22/30/66/202223066.db2.gz	MRQLECHMBZKNLI-LLAQKPSSSA-N	0	0	347.165	-0.067	1	0		EBAFRN
CC(C)=C[C@@H]1CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1	ZINC000071341162	203093726	/nfs/dbraw/zinc/09/37/26/203093726.db2.gz	MKXVLYPJBLBGIO-RRGRKSGHSA-N	0	0	344.360	-0.989	1	0		EBAFRN
CC1(C)O[C@@]2(C)CC[C@@H]1C[C@@H]2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015169388	211804844	/nfs/dbraw/zinc/80/48/44/211804844.db2.gz	NWZYTZHMCGWGOF-YBKTUXEVSA-N	0	0	332.393	-0.461	1	0	endogenous,in-man	EBAFRN
NC(=O)CC[C@@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027360	571767696	/nfs/dbraw/zinc/76/76/96/571767696.db2.gz	NZCPCJCJZHKFGZ-DGCLKSJQSA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(N)(=O)=O)O1	ZINC000013520278	581091429	/nfs/dbraw/zinc/09/14/29/581091429.db2.gz	NEFHIYCLJNJIDP-SQXHDICFSA-N	0	0	339.366	-0.397	1	0		EBAFRN
OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NC2CC2)[C@H](O)[C@@H]1O	ZINC000013804181	201917503	/nfs/dbraw/zinc/91/75/03/201917503.db2.gz	LFOKMAPKIRXQRJ-WOUKDFQISA-N	0	0	341.755	-0.335	1	0		EBAFRN
CC1(C)O[C@@H]2[C@@H](COC(N)=O)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	ZINC000016970605	201982738	/nfs/dbraw/zinc/98/27/38/201982738.db2.gz	PSHKQESDGOBINT-PEBGCTIMSA-N	0	0	327.293	-0.951	1	0		EBAFRN
CC(C)Sc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000017311139	201989389	/nfs/dbraw/zinc/98/93/89/201989389.db2.gz	MBJYKQQZYBSIPD-QRKAXHLRSA-N	0	0	341.393	-0.480	3	0		EBAFRN
CC(C)[C@@H]1C=C[C@](C)(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	ZINC000095913495	290949998	/nfs/dbraw/zinc/94/99/98/290949998.db2.gz	JXMXFGPPBZXWNK-SWZHBTMOSA-N	0	0	332.393	-0.845	1	0	biogenic,in-vitro	EBAFRN
CC1=C[C@H](O)[C@@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(C(C)C)CC1	ZINC000095913493	290950523	/nfs/dbraw/zinc/95/05/23/290950523.db2.gz	JMDWDRGHOPRHGO-RARVGVHXSA-N	0	0	332.393	-0.701	1	0	biogenic,in-vitro	EBAFRN
CO[C@H]1C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)OCC(F)(F)F	ZINC000026381903	202142268	/nfs/dbraw/zinc/14/22/68/202142268.db2.gz	QHJVLKDJLMKBRQ-VMHSAVOQSA-N	0	0	345.295	-0.149	1	0		EBAFRN
CN(C)S(=O)(=O)c1ccc2c(c1)[C@]1(CCO2)NC(=O)NC1=O	ZINC000026499414	202144036	/nfs/dbraw/zinc/14/40/36/202144036.db2.gz	NCTCFYSUKBIWQP-ZDUSSCGKSA-N	0	0	325.346	-0.246	1	0		EBAFRN
O=c1[nH]c(=O)n([C@H]2CO[C@@H](CO)[C@@H](O)C2)cc1C=CBr	ZINC000027900066	202161690	/nfs/dbraw/zinc/16/16/90/202161690.db2.gz	BKYFDKNSCAOWPM-JEXNEWIZSA-N	0	0	347.165	-0.415	1	0		EBAFRN
CC1(C)O[C@@H]2CO[C@@]3(COC(C)(C)O3)[C@@H](OS(N)(=O)=O)[C@H]2O1	ZINC000027993630	202162464	/nfs/dbraw/zinc/16/24/64/202162464.db2.gz	ZNAXHHZCVJDOKE-JDVQERKKSA-N	0	0	339.366	-0.395	1	0		EBAFRN
C[C@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000028763832	202176926	/nfs/dbraw/zinc/17/69/26/202176926.db2.gz	RKHFCCCZHCGREZ-VPWVSVFPSA-N	0	0	325.339	-0.786	1	0		EBAFRN
O=c1[nH]c(=O)n([C@@H]2C=C[C@@H](CO)O2)cc1I	ZINC000028867142	202178749	/nfs/dbraw/zinc/17/87/49/202178749.db2.gz	NMXNXIYEWKFGMD-FSPLSTOPSA-N	0	0	336.085	-0.413	1	0		EBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3CCO[C@H]3C[NH3+])[C@H](C)[C@H]12	ZINC000029399859	202186375	/nfs/dbraw/zinc/18/63/75/202186375.db2.gz	HTXPDRHSGPNWKA-VFZPANTDSA-N	0	0	342.417	-0.011	1	0		EBAFRN
Nc1ncnc2c1c(Cl)c(Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000032138285	202222882	/nfs/dbraw/zinc/22/28/82/202222882.db2.gz	AURHPCAMPHQFCR-BBBNYMBOSA-N	0	0	335.147	-0.068	1	0		EBAFRN
NCC(=O)OCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000036423264	202326547	/nfs/dbraw/zinc/32/65/47/202326547.db2.gz	HEHRHFZNTLUWNP-LLVKDONJSA-N	0	0	345.311	-0.740	1	0		EBAFRN
O=c1[nH]c(=O)n(COCCO)c(I)c1Cl	ZINC000005828823	201361553	/nfs/dbraw/zinc/36/15/53/201361553.db2.gz	APOOKOCAKSTGFR-UHFFFAOYSA-N	0	0	346.508	-0.239	1	0		EBAFRN
O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)[C@@H](O)C2)cc1C=CBr	ZINC000003805726	201581157	/nfs/dbraw/zinc/58/11/57/201581157.db2.gz	BKYFDKNSCAOWPM-XSHPSBQMSA-N	0	0	347.165	-0.415	1	0		EBAFRN
Nc1nc(=O)n([C@H]2C=C[C@@H](CO)O2)cc1I	ZINC000006524211	201683555	/nfs/dbraw/zinc/68/35/55/201683555.db2.gz	GVIRALCBXKGPJZ-CAHLUQPWSA-N	0	0	335.101	-0.124	1	0		EBAFRN
CS(=O)(=O)Nn1c(=O)[nH]c2cc(Br)ccc2c1=O	ZINC000071334935	203092892	/nfs/dbraw/zinc/09/28/92/203092892.db2.gz	SLTDKUVLRVYAAR-UHFFFAOYSA-N	0	0	334.151	-0.045	1	0		EBAFRN
Nc1nc2c(c(-c3ccco3)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000103249474	204069165	/nfs/dbraw/zinc/06/91/65/204069165.db2.gz	ALAXQYBPDTZYHA-IDTAVKCVSA-N	0	0	347.331	-0.533	1	0		EBAFRN
Cc1ccc(N2C(=O)CS[C@H]2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000103178834	204064255	/nfs/dbraw/zinc/06/42/55/204064255.db2.gz	IBJRXWSVTFYQBQ-IKSZGEOFSA-N	0	0	325.386	-0.118	1	0		EBAFRN
CC(=O)[C@@H](C)n1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000000203906	275799809	/nfs/dbraw/zinc/79/98/09/275799809.db2.gz	GQURZBYVJDFQQZ-SECBINFHSA-N	0	0	335.364	-0.580	1	0		EBAFRN
O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(O)ccc21	ZINC000095912544	560057015	/nfs/dbraw/zinc/05/70/15/560057015.db2.gz	JIUJVEDQFZYETQ-RCZWDNKTSA-N	0	0	340.328	-0.774	1	0	biogenic,in-vitro	EBAFRN
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C1CCC(CO)CC1	ZINC000014588487	571713443	/nfs/dbraw/zinc/71/34/43/571713443.db2.gz	KMNHZNJPIOZBEM-DYRHHGSRSA-N	0	0	334.409	-0.620	1	0	endogenous,in-man	EBAFRN
CC(C)[C@@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC=C(CO)CC1	ZINC000014588773	571713819	/nfs/dbraw/zinc/71/38/19/571713819.db2.gz	WBDMFFSFFQSHFV-RCZWDNKTSA-N	0	0	332.393	-0.700	1	0	endogenous,in-man	EBAFRN
CC(C)=CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000011682415	290950014	/nfs/dbraw/zinc/95/00/14/290950014.db2.gz	USVMJSALORZVDV-NYMYIZQJSA-N	0	0	335.364	-0.184	1	0	biogenic,in-vitro	EBAFRN
CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[C@@H](OS(N)(=O)=O)[C@@H]2O1	ZINC000027993646	202163374	/nfs/dbraw/zinc/16/33/74/202163374.db2.gz	ZNAXHHZCVJDOKE-XBWDGYHZSA-N	0	0	339.366	-0.395	1	0		EBAFRN
CCON=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000028348612	202170408	/nfs/dbraw/zinc/17/04/08/202170408.db2.gz	SHIKJQVQAOVMNJ-NHULRPGXSA-N	0	0	325.325	-0.809	1	0		EBAFRN
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OCCc1ccccc1	ZINC000036025352	202312230	/nfs/dbraw/zinc/31/22/30/202312230.db2.gz	AWQUKGSFRUAVQO-QCODTGAPSA-N	0	0	325.361	-0.811	1	0		EBAFRN
CC(=O)OC[C@H]1O[C@H](n2cc(C=O)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O	ZINC000040566800	202453242	/nfs/dbraw/zinc/45/32/42/202453242.db2.gz	RWCIRYJIAIANQL-TUAOUCFPSA-N	0	0	340.288	-0.869	1	0		EBAFRN
CC(=O)O[C@H]1C=C2c3cc4c(cc3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4	ZINC000040950652	202468558	/nfs/dbraw/zinc/46/85/58/202468558.db2.gz	CYXNWMRKQREOBX-YJNKXOJESA-N	0	0	333.296	-0.422	1	0		EBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3n(C)cc[n+]3C)C[C@@H]12	ZINC000027704842	212574352	/nfs/dbraw/zinc/57/43/52/212574352.db2.gz	HLXHIVSWUJVYOY-VDDIYKPWSA-O	0	0	338.409	-0.010	1	0		EBAFRN
CCCCOC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049020371	202614601	/nfs/dbraw/zinc/61/46/01/202614601.db2.gz	QYWOCBLQFXTDKN-WJZNIJOASA-N	0	0	337.336	-0.629	1	0		EBAFRN
CCn1ncc(NC(=O)Cn2ncc(N3CCOCC3)cc2=O)n1	ZINC000023380156	212372286	/nfs/dbraw/zinc/37/22/86/212372286.db2.gz	ZFXGZPWSMURMEH-UHFFFAOYSA-N	0	0	333.352	-0.670	1	0		EBAFRN
O=C1c2ccccc2C(=O)N1[C@@H]1CCC(=O)N(CO[N+](=O)[O-])C1=O	ZINC000072177871	203182096	/nfs/dbraw/zinc/18/20/96/203182096.db2.gz	BEZDBQLHXJOZEA-SNVBAGLBSA-N	0	0	333.256	-0.034	1	0		EBAFRN
[O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)OCC3	ZINC000101637924	204016598	/nfs/dbraw/zinc/01/65/98/204016598.db2.gz	BIZNWOUJFVYTEB-UHFFFAOYSA-N	0	0	347.375	-0.429	1	0		EBAFRN
C[C@H]1CC[C@H]([C@]2(C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O2)C(=O)C1	ZINC000070450958	560049057	/nfs/dbraw/zinc/04/90/57/560049057.db2.gz	ZJJQMILJDZZZHQ-WQKOTEQKSA-N	0	0	330.377	-0.395	1	0	biogenic,in-vitro	EBAFRN
C/C(=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC/C=C(/C)CO	ZINC000015120291	571731811	/nfs/dbraw/zinc/73/18/11/571731811.db2.gz	XZHWSTJFHFQEOY-QZQHUMMTSA-N	0	0	332.393	-0.532	1	0	endogenous,in-man	EBAFRN
NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040439750	571761831	/nfs/dbraw/zinc/76/18/31/571761831.db2.gz	NZCPCJCJZHKFGZ-AAEUAGOBSA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC=C(CO)CC1	ZINC000095913501	290949967	/nfs/dbraw/zinc/94/99/67/290949967.db2.gz	JLDWWSSQBYGULG-LACSLYJWSA-N	0	0	332.393	-0.700	1	0	biogenic,in-vitro	EBAFRN
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)[C@@H](C)CO	ZINC000026648209	202147007	/nfs/dbraw/zinc/14/70/07/202147007.db2.gz	OQZJGOQXDAVDMC-XQQFMLRXSA-N	0	0	331.413	-0.158	1	0		EBAFRN
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@@H]([NH3+])[C@@H](O)C3)nc21	ZINC000029335641	202185457	/nfs/dbraw/zinc/18/54/57/202185457.db2.gz	XXALPBZGMGZXTL-MNOVXSKESA-N	0	0	336.323	-0.238	1	0		EBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CO[C@@H](C[NH3+])C3)[C@H](C)[C@@H]12	ZINC000029395752	202185974	/nfs/dbraw/zinc/18/59/74/202185974.db2.gz	DAUDNOHUBCAECI-RJRBEDEGSA-N	0	0	342.417	-0.011	1	0		EBAFRN
O=c1ccn([C@@H]2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000034094000	202272245	/nfs/dbraw/zinc/27/22/45/202272245.db2.gz	XCYAHTZOGGUDJS-FMKGYKFTSA-N	0	0	336.369	-0.052	1	0		EBAFRN
CNC(=O)c1c(CS(=O)(=O)CCO)nc2ccccc2[n+]1[O-]	ZINC000040632049	202456328	/nfs/dbraw/zinc/45/63/28/202456328.db2.gz	KXSXEZJSKNLYMQ-UHFFFAOYSA-N	0	0	325.346	-0.865	1	0		EBAFRN
CSc1c(C(N)=O)c2c(ncnc2N)n1COC(CO)CO	ZINC000005929317	201361698	/nfs/dbraw/zinc/36/16/98/201361698.db2.gz	JMVZSBHVPKVTLV-UHFFFAOYSA-N	0	0	327.366	-0.838	1	0		EBAFRN
C[C@]1(CO)O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000003842836	201582263	/nfs/dbraw/zinc/58/22/63/201582263.db2.gz	QLTPKNYOJVOSKO-BYMVJSJZSA-N	0	0	347.165	-0.067	1	0		EBAFRN
CC(=O)OCC(F)(COC(C)=O)Cc1c(C)c(=O)[nH]c(=O)n1C	ZINC000072127868	203164916	/nfs/dbraw/zinc/16/49/16/203164916.db2.gz	NUHSOJAIELGNLA-UHFFFAOYSA-N	0	0	330.312	-0.241	1	0		EBAFRN
Nc1nc2c(c(-c3ccoc3)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000103249477	204068772	/nfs/dbraw/zinc/06/87/72/204068772.db2.gz	ASONMXKYAFTLNQ-IDTAVKCVSA-N	0	0	347.331	-0.533	1	0		EBAFRN
Nc1nc2c(c(-c3ccco3)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000103249438	204069051	/nfs/dbraw/zinc/06/90/51/204069051.db2.gz	QWTULIOKSFHWAK-IDTAVKCVSA-N	0	0	348.315	-0.822	1	0		EBAFRN
CC(C)c1ccc(CO)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014485557	571709393	/nfs/dbraw/zinc/70/93/93/571709393.db2.gz	IILRAPUPZQMHJL-CQJMVSDSSA-N	0	0	328.361	-0.519	1	0	endogenous,in-man	EBAFRN
CC(C)[C@]1(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC=C(CO)CC1	ZINC000014588772	571713738	/nfs/dbraw/zinc/71/37/38/571713738.db2.gz	WBDMFFSFFQSHFV-FBRBKTQXSA-N	0	0	332.393	-0.700	1	0	endogenous,in-man	EBAFRN
C/C(=C\CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC/C=C(/C)CO	ZINC000015120292	571731868	/nfs/dbraw/zinc/73/18/68/571731868.db2.gz	XZHWSTJFHFQEOY-KAOUGMFLSA-N	0	0	332.393	-0.532	1	0	endogenous,in-man	EBAFRN
CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015169390	571734711	/nfs/dbraw/zinc/73/47/11/571734711.db2.gz	NWZYTZHMCGWGOF-CGLAJKHPSA-N	0	0	332.393	-0.461	1	0	endogenous,in-man	EBAFRN
NC(=O)CC[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027565	571768434	/nfs/dbraw/zinc/76/84/34/571768434.db2.gz	ZQFAGNFSIZZYBA-YPMHNXCESA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]2OS(N)(=O)=O)O1	ZINC000253702101	581091420	/nfs/dbraw/zinc/09/14/20/581091420.db2.gz	NEFHIYCLJNJIDP-SQQIUAQRSA-N	0	0	339.366	-0.397	1	0		EBAFRN
C/C(=C\CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO	ZINC000034353277	290948364	/nfs/dbraw/zinc/94/83/64/290948364.db2.gz	XZHWSTJFHFQEOY-WIBXJVRESA-N	0	0	332.393	-0.532	1	0	biogenic,in-vitro	EBAFRN
O=c1cc(CCc2ccccc2O)oc2c1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O	ZINC000033833981	290952241	/nfs/dbraw/zinc/95/22/41/290952241.db2.gz	MRBLWULZJXWLNX-JJXSEGSLSA-N	0	0	334.324	-0.067	1	0	biogenic,in-vitro	EBAFRN
C[C@@H]1C(=O)[C@@H](C)[C@]2(C)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12[C@@H](O)C(=O)O3	ZINC000070455173	290950947	/nfs/dbraw/zinc/95/09/47/290950947.db2.gz	DQVXSLVZHUMFCN-UNGAVVLGSA-N	0	0	338.356	-0.182	1	0	biogenic,in-vitro	EBAFRN
CC1(C)O[C@H]2[C@H](O1)O[C@H](COS(N)(=O)=O)[C@@H]1OC(C)(C)O[C@H]21	ZINC000026282417	202142027	/nfs/dbraw/zinc/14/20/27/202142027.db2.gz	QJGSPKFACUOMJQ-KBDSZGMXSA-N	0	0	339.366	-0.397	1	0		EBAFRN
CN1CCO[P@]1(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O	ZINC000026468059	202143882	/nfs/dbraw/zinc/14/38/82/202143882.db2.gz	WFZPCAZAPRMLKU-QHCPKHFHSA-N	0	0	344.268	-0.237	1	0		EBAFRN
CC(C)(C)[C@]1(O)C[C@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@]213	ZINC000027332238	202154002	/nfs/dbraw/zinc/15/40/02/202154002.db2.gz	MOLPUWBMSBJXER-FIXGEQKKSA-N	0	0	326.301	-0.744	1	0		EBAFRN
O=c1[nH]c(=O)n([C@@H]2C=C(CO)CO2)cc1I	ZINC000027870515	202161796	/nfs/dbraw/zinc/16/17/96/202161796.db2.gz	SUPAAQNYMAGMCF-ZETCQYMHSA-N	0	0	336.085	-0.411	1	0		EBAFRN
CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@@H]1C(=O)N1[C@H](C)CC[C@H]1C	ZINC000027883904	202161114	/nfs/dbraw/zinc/16/11/14/202161114.db2.gz	PHYBFKLXQMCMNU-LTJUXULDSA-N	0	0	325.365	-0.415	1	0		EBAFRN
CO[C@@H]1CO[C@@]2(COS(N)(=O)=O)OC(C)(C)O[C@H]2[C@@H]1OC	ZINC000028766014	202177085	/nfs/dbraw/zinc/17/70/85/202177085.db2.gz	RHARYROXJIGCND-REIXXSIJSA-N	0	0	327.355	-0.886	1	0		EBAFRN
CCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	ZINC000028873923	202178385	/nfs/dbraw/zinc/17/83/85/202178385.db2.gz	VXMLRGBEJAETPQ-SGESHTKJSA-N	0	0	342.348	-0.802	1	0		EBAFRN
Nc1nc(Br)nc2ncn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c21	ZINC000031871742	202212625	/nfs/dbraw/zinc/21/26/25/202212625.db2.gz	JCSRFERGDSOOHT-PBXRRBTRSA-N	0	0	330.142	-0.188	1	0		EBAFRN
CC(=O)OC[C@H]1O[C@@H](n2cc(C=O)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O	ZINC000034094208	202273204	/nfs/dbraw/zinc/27/32/04/202273204.db2.gz	RWCIRYJIAIANQL-QJPTWQEYSA-N	0	0	340.288	-0.869	1	0		EBAFRN
NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3N1CCOCC1	ZINC000072176758	203182937	/nfs/dbraw/zinc/18/29/37/203182937.db2.gz	VQBCEQWEZGYOBS-UHFFFAOYSA-N	0	0	339.402	-0.463	1	0		EBAFRN
COc1ccc(N2C(=O)CS[C@H]2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000103177659	204064354	/nfs/dbraw/zinc/06/43/54/204064354.db2.gz	XGQQYZSDVDRTLL-IKSZGEOFSA-N	0	0	341.385	-0.417	1	0		EBAFRN
CCO[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095911412	560058246	/nfs/dbraw/zinc/05/82/46/560058246.db2.gz	WEQVXFUVESXEJQ-ZHZXCYKASA-N	0	0	328.317	-0.607	1	0	biogenic,in-vitro	EBAFRN
CC1(C)[C@H]2CC(=O)[C@]1(C)[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2	ZINC000014444529	571707146	/nfs/dbraw/zinc/70/71/46/571707146.db2.gz	XBXUOFIJMNLOGI-CUHZHRESSA-N	0	0	330.377	-0.803	1	0	endogenous,in-man	EBAFRN
CC1(C)OC2(C)CCC1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC2	ZINC000015169404	571734682	/nfs/dbraw/zinc/73/46/82/571734682.db2.gz	XFTUHHQPFOUYRF-TYQYGDALSA-N	0	0	332.393	-0.317	1	0	endogenous,in-man	EBAFRN
Nc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000013099529	201885103	/nfs/dbraw/zinc/88/51/03/201885103.db2.gz	VPKLCUYVISQZJY-JGLBJEFFSA-N	0	0	343.343	-0.313	3	0		EBAFRN
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC=C(CO)CC1	ZINC000095913500	290949980	/nfs/dbraw/zinc/94/99/80/290949980.db2.gz	JLDWWSSQBYGULG-MTWVNVMRSA-N	0	0	332.393	-0.700	1	0	biogenic,in-vitro	EBAFRN
CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(N)(=O)=O)O1	ZINC000026288160	202141025	/nfs/dbraw/zinc/14/10/25/202141025.db2.gz	NEFHIYCLJNJIDP-SOYHJAILSA-N	0	0	339.366	-0.397	1	0		EBAFRN
COCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC)[C@H]2S(=O)(=O)C1	ZINC000026569301	202145722	/nfs/dbraw/zinc/14/57/22/202145722.db2.gz	KQDQGZHDQUMLMJ-CMPLNLGQSA-N	0	0	347.389	-0.160	1	0		EBAFRN
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)[C@H](C)CO	ZINC000026648214	202147089	/nfs/dbraw/zinc/14/70/89/202147089.db2.gz	OQZJGOQXDAVDMC-UPJWGTAASA-N	0	0	331.413	-0.158	1	0		EBAFRN
CCC[S@@](=O)C[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O	ZINC000026986294	202151417	/nfs/dbraw/zinc/15/14/17/202151417.db2.gz	GEFQIFMIHXJXAQ-XIMSGEOWSA-N	0	0	343.405	-0.979	1	0		EBAFRN
O=C([O-])CCNC(=O)c1cc2n(n1)CCN(CC1CC[NH2+]CC1)C2=O	ZINC000027549059	202156346	/nfs/dbraw/zinc/15/63/46/202156346.db2.gz	NEHUYTHDEURMBQ-UHFFFAOYSA-N	0	0	349.391	-0.457	1	0		EBAFRN
NC(=O)[C@]1([NH3+])CC[C@H]2[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])[C@H]21	ZINC000028474441	202171597	/nfs/dbraw/zinc/17/15/97/202171597.db2.gz	HEQCMQGCEOVFJB-SMXCXOSKSA-N	0	0	331.372	-0.363	1	0		EBAFRN
Cn1c(=O)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O	ZINC000028642550	202174451	/nfs/dbraw/zinc/17/44/51/202174451.db2.gz	PGTVSRPFBPXCHE-UHFFFAOYSA-N	0	0	332.360	-0.711	1	0		EBAFRN
CCC(CC)(NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)OC	ZINC000029326287	202185649	/nfs/dbraw/zinc/18/56/49/202185649.db2.gz	XYPPUCBUADTJCA-IUCAKERBSA-N	0	0	331.369	-0.859	1	0		EBAFRN
C[N@@H+]1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])CC1	ZINC000072112722	203162577	/nfs/dbraw/zinc/16/25/77/203162577.db2.gz	JOWGTMXDVNCZKJ-AXFHLTTASA-N	0	0	346.409	-0.732	1	0		EBAFRN
[NH3+]Cc1ccc(NC(=O)N2C(=O)C[C@@H]2CC(=O)NCC(=O)[O-])cc1	ZINC000169349963	206553595	/nfs/dbraw/zinc/55/35/95/206553595.db2.gz	MLRWZTLJAPFEKW-NSHDSACASA-N	0	0	334.332	-0.131	1	0		EBAFRN
CCc1ccc2[nH]cc(OC(=O)[C@@H]3O[C@@](O)(CO)[C@H](O)[C@H]3O)c2c1	ZINC000085569293	560069991	/nfs/dbraw/zinc/06/99/91/560069991.db2.gz	KPOCQFJIQBBHBR-NHIYQJMISA-N	0	0	336.320	-0.777	1	0	biogenic,in-vitro	EBAFRN
CC(C)[C@@]1(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC=C(CO)CC1	ZINC000014588771	571713716	/nfs/dbraw/zinc/71/37/16/571713716.db2.gz	WBDMFFSFFQSHFV-CIUQCDBWSA-N	0	0	332.393	-0.700	1	0	endogenous,in-man	EBAFRN
CC1(C)O[C@@]2(C)CC[C@@H]1[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2	ZINC000100778096	571826499	/nfs/dbraw/zinc/82/64/99/571826499.db2.gz	WPVRGZPCRCFTNS-KOQJZNESSA-N	0	0	332.393	-0.461	1	0	endogenous,in-man	EBAFRN
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@@H](O)[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000011679451	581097148	/nfs/dbraw/zinc/09/71/48/581097148.db2.gz	XRQDFNLINLXZLB-WJTVCTBASA-N	0	0	328.413	-0.139	1	0		EBAFRN
CC1=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@](O)(C(C)C)CC1	ZINC000034649183	290950541	/nfs/dbraw/zinc/95/05/41/290950541.db2.gz	RNAAXOMQMFFENE-YXIOUMEFSA-N	0	0	332.393	-0.701	1	0	biogenic,in-vitro	EBAFRN
CCCC(=O)O[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cnc2c1ncnc2N	ZINC000026656825	202146142	/nfs/dbraw/zinc/14/61/42/202146142.db2.gz	ZFVXOVJSEIPINR-HGEXNKOUSA-N	0	0	337.336	-0.629	1	0		EBAFRN
O=c1nc(NO)c(Br)cn1[C@H]1C[C@H](O)[C@H](CCO)O1	ZINC000027523528	202155954	/nfs/dbraw/zinc/15/59/54/202155954.db2.gz	KTEAUWXRWMZUIG-BIIVOSGPSA-N	0	0	336.142	-0.162	1	0		EBAFRN
C/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]23	ZINC000034429945	202274319	/nfs/dbraw/zinc/27/43/19/202274319.db2.gz	ZYBDXIUZGXXAHC-BITYOMICSA-N	0	0	339.344	-0.710	1	0		EBAFRN
CC(=O)CCc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000085909496	203547936	/nfs/dbraw/zinc/54/79/36/203547936.db2.gz	IDONYWHRKBUDOR-UYJHQMFVSA-N	0	0	326.345	-0.613	1	0	in-man	EBAFRN
N[C@H]1NC(=O)C(=C2CCNC(=O)c3[nH]cc(Br)c32)N1	ZINC000101693016	204019723	/nfs/dbraw/zinc/01/97/23/204019723.db2.gz	IMEGXEIERXOCFE-TZOMUSMUSA-N	0	0	326.154	-0.417	1	0		EBAFRN
COc1ccc(S(=O)(=O)NC[C@H](O)CN2CCOCC2)cc1	ZINC000040900998	376089569	/nfs/dbraw/zinc/08/95/69/376089569.db2.gz	SLDNODSXPJTSRV-LBPRGKRZSA-N	0	0	330.406	-0.333	1	0		EBAFRN
CC1(C)OC2(C)CCC1(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC2	ZINC000015169401	571734756	/nfs/dbraw/zinc/73/47/56/571734756.db2.gz	XFTUHHQPFOUYRF-DVYUPGJKSA-N	0	0	332.393	-0.317	1	0	endogenous,in-man	EBAFRN
C/C(=C/C=C\C[C@H](C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO	ZINC000015120363	574413790	/nfs/dbraw/zinc/41/37/90/574413790.db2.gz	BMZXRCYRAQEICG-YETNCOCHSA-N	0	0	332.393	-0.676	1	0	endogenous,in-man	EBAFRN
CC(C)COC(=O)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049785623	214033266	/nfs/dbraw/zinc/03/32/66/214033266.db2.gz	BGTGZIKVEGWAQB-WJZNIJOASA-N	0	0	337.336	-0.773	1	0		EBAFRN
N=C1NC(=O)C(=C[C@@H](O)CNC(=O)c2cc(Br)c[nH]2)N1	ZINC000100825912	219107731	/nfs/dbraw/zinc/10/77/31/219107731.db2.gz	DGOLYPALKIXHIE-WNGQPZJSSA-N	0	0	342.153	-0.804	1	0		EBAFRN
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cn1c2ccccc2nc(C)c1=O	ZINC000103276574	219281334	/nfs/dbraw/zinc/28/13/34/219281334.db2.gz	BTIMSJOUIQSRQC-RISCZKNCSA-N	0	0	345.355	-0.160	1	0		EBAFRN
O=S1(=O)C[C@H](N2CCN(CCO)CC2)CN1Cc1ccccc1	ZINC000072134805	216024141	/nfs/dbraw/zinc/02/41/41/216024141.db2.gz	ALFGWGPOFGQALD-MRXNPFEDSA-N	0	0	339.461	-0.190	3	0		EBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3n(C)cc[n+]3C)C[C@H]12	ZINC000027704845	212574390	/nfs/dbraw/zinc/57/43/90/212574390.db2.gz	HLXHIVSWUJVYOY-KBVBSXBZSA-O	0	0	338.409	-0.010	1	0		EBAFRN
Cn1cc(/C=C/C(=O)N2CCN(c3cnn(C)c(=O)c3)CC2)cn1	ZINC000020864655	212178442	/nfs/dbraw/zinc/17/84/42/212178442.db2.gz	VSVREHVBABBLAF-ONEGZZNKSA-N	0	0	328.376	-0.124	1	0		EBAFRN
Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(N)cc1	ZINC000013800422	211640212	/nfs/dbraw/zinc/64/02/12/211640212.db2.gz	BKCXBMXTXLGZCV-MDWZMJQESA-N	0	0	349.419	-0.999	1	0		EBAFRN
NC(=O)CC[C@H](NC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027341	571766886	/nfs/dbraw/zinc/76/68/86/571766886.db2.gz	NZCPCJCJZHKFGZ-YPMHNXCESA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
COC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000261499525	571863614	/nfs/dbraw/zinc/86/36/14/571863614.db2.gz	ZOIAMMQYAZSWRX-IFVOIRTQSA-N	0	0	343.401	-0.086	1	0	endogenous,in-man	EBAFRN
NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027596	214040307	/nfs/dbraw/zinc/04/03/07/214040307.db2.gz	ZQFAGNFSIZZYBA-DGCLKSJQSA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
Cc1cccc(N2C(=O)CS[C@@H]2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1	ZINC000103178815	219266389	/nfs/dbraw/zinc/26/63/89/219266389.db2.gz	LXXYTGJUYVMIPX-JSFFLRCESA-N	0	0	325.386	-0.118	1	0		EBAFRN
CCC[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O	ZINC000039177230	213232070	/nfs/dbraw/zinc/23/20/70/213232070.db2.gz	IWHFAXUPJGMMOV-UGEBGDRKSA-N	0	0	336.348	-0.846	1	0		EBAFRN
O=c1[nH]c(=O)n(C[C@H](CO)[C@@H]2C[C@@H]2O)cc1C=CBr	ZINC000026720687	212532081	/nfs/dbraw/zinc/53/20/81/212532081.db2.gz	UWFQXACJMAKINM-JEXNEWIZSA-N	0	0	331.166	-0.109	1	0		EBAFRN
COC(=O)[C@]12C=CCC[C@@]1(O)O[C@@]1(CCC=C[C@@]1(O)C(=O)OC)O2	ZINC000085918263	217687173	/nfs/dbraw/zinc/68/71/73/217687173.db2.gz	CMWOPTLOKFKJEC-KLHDSHLOSA-N	0	0	340.328	-0.066	1	0		EBAFRN
O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1	ZINC000013673347	211604096	/nfs/dbraw/zinc/60/40/96/211604096.db2.gz	QQQSWGIWUWRXMN-OUCADQQQSA-N	0	0	331.328	-0.385	1	0		EBAFRN
CC(C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c2ncnc3N)[C@H]1O	ZINC000090134587	217917195	/nfs/dbraw/zinc/91/71/95/217917195.db2.gz	GDKMYCKKHMAYSE-ISCDUZKHSA-N	0	0	337.336	-0.773	1	0		EBAFRN
CC1(C)C(=O)[C@]2(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC[C@H]1C2	ZINC000014452721	571708748	/nfs/dbraw/zinc/70/87/48/571708748.db2.gz	WERYFGDRRGZFRG-YTUGXPCVSA-N	0	0	330.377	-0.802	1	0	endogenous,in-man	EBAFRN
C/C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC/C=C(/C)CO	ZINC000015120293	571731903	/nfs/dbraw/zinc/73/19/03/571731903.db2.gz	XZHWSTJFHFQEOY-IQJUKUFTSA-N	0	0	332.393	-0.532	1	0	endogenous,in-man	EBAFRN
NC(=O)CC[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050026923	214040231	/nfs/dbraw/zinc/04/02/31/214040231.db2.gz	ZQFAGNFSIZZYBA-WCQYABFASA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
Cn1c2nc3[nH]c(=O)c(Br)cn3c2c(=O)n(C)c1=O	ZINC000102981694	219245702	/nfs/dbraw/zinc/24/57/02/219245702.db2.gz	LNTNIQPXIJZNEZ-UHFFFAOYSA-N	0	0	326.110	-0.664	1	0		EBAFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2nnco2)c2c1ncnc2N	ZINC000068198906	215289085	/nfs/dbraw/zinc/28/90/85/215289085.db2.gz	XGBYBQNGOAAYCB-MVNCPAOLSA-N	0	0	348.319	-0.935	1	0		EBAFRN
C[NH+](C)CCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-]	ZINC000072107817	216009454	/nfs/dbraw/zinc/00/94/54/216009454.db2.gz	HJNAQUUIFPRCCC-MNOVXSKESA-N	0	0	348.425	-0.484	1	0		EBAFRN
CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000072124619	216016442	/nfs/dbraw/zinc/01/64/42/216016442.db2.gz	MDLWMFFDJPYFJV-AMJCQUEASA-N	0	0	339.352	-0.803	1	0		EBAFRN
CCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](C(N)=O)[C@@H](C)CC	ZINC000029399117	212664603	/nfs/dbraw/zinc/66/46/03/212664603.db2.gz	NLCPMQRYQHLZFS-ZPFDUUQYSA-N	0	0	340.424	-0.434	1	0		EBAFRN
CCCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000072481940	216261521	/nfs/dbraw/zinc/26/15/21/216261521.db2.gz	OKVIKCVDMTZFFJ-ZRPKBAQZSA-N	0	0	339.352	-0.801	2	0		EBAFRN
CC(=O)[C@H](C)n1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000000203902	275499966	/nfs/dbraw/zinc/49/99/66/275499966.db2.gz	GQURZBYVJDFQQZ-VIFPVBQESA-N	0	0	335.364	-0.580	1	0		EBAFRN
C/C=C/c1cc(OC)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095912153	560057574	/nfs/dbraw/zinc/05/75/74/560057574.db2.gz	SHYMZWOMXWBZNK-BSULOXNCSA-N	0	0	326.345	-0.093	1	0	biogenic,in-vitro	EBAFRN
CC1(C)O[C@@]2(C)CC[C@@H]1C[C@H]2O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095909888	560059440	/nfs/dbraw/zinc/05/94/40/560059440.db2.gz	NWZYTZHMCGWGOF-PCNPAADKSA-N	0	0	332.393	-0.461	1	0	biogenic,in-vitro	EBAFRN
CC(C)c1ccc(CO)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014485561	571709375	/nfs/dbraw/zinc/70/93/75/571709375.db2.gz	IILRAPUPZQMHJL-DGXTUMSLSA-N	0	0	328.361	-0.519	1	0	endogenous,in-man	EBAFRN
Cc1nc(N2CCN(C)CC2)ncc1C(=O)N1CCC(O)(CO)CC1	ZINC000067884790	649965490	/nfs/dbraw/zinc/96/54/90/649965490.db2.gz	BGNAROSMAACGDM-UHFFFAOYSA-N	0	0	349.435	-0.504	1	0		EBAFRN
NC(=[NH2+])NCCc1cn(CC(=O)N(CC(=O)[O-])c2ccccc2)nn1	ZINC000064540866	214791351	/nfs/dbraw/zinc/79/13/51/214791351.db2.gz	MTOBNWXWFYFRLY-UHFFFAOYSA-N	0	0	345.363	-0.579	1	0		EBAFRN
CCCN(CCC)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H]([NH3+])[C@H]1NC(C)=O	ZINC000003826222	210076375	/nfs/dbraw/zinc/07/63/75/210076375.db2.gz	ZXZWQHMARLSKTR-CYZMBNFOSA-N	0	0	327.381	-0.166	1	0		EBAFRN
O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)[C@H]2CO)cc1C=CBr	ZINC000003784794	210075688	/nfs/dbraw/zinc/07/56/88/210075688.db2.gz	CKLBQOOFBGLDMP-HFVMFMDWSA-N	0	0	347.165	-0.557	1	0		EBAFRN
COc1ccc(N2C(=O)CS[C@@H]2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000103177661	219265477	/nfs/dbraw/zinc/26/54/77/219265477.db2.gz	XGQQYZSDVDRTLL-JSFFLRCESA-N	0	0	341.385	-0.417	1	0		EBAFRN
CC1=CC[C@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(C(C)C)C[C@@H]1O	ZINC000034649182	290950527	/nfs/dbraw/zinc/95/05/27/290950527.db2.gz	HLDKDYHDZWXFNX-BVHJZBIISA-N	0	0	332.393	-0.701	1	0	biogenic,in-vitro	EBAFRN
O=c1cc(CCc2ccccc2O)oc2c1[C@H](O)[C@@H](O)[C@H](O)[C@H]2O	ZINC000014724692	290952282	/nfs/dbraw/zinc/95/22/82/290952282.db2.gz	MRBLWULZJXWLNX-XUWVNRHRSA-N	0	0	334.324	-0.067	1	0	biogenic,in-vitro	EBAFRN
COC1=C(S(N)(=O)=O)[C@H]2NS(=O)(=O)c3cnccc3N2C=C1	ZINC000072115020	216011024	/nfs/dbraw/zinc/01/10/24/216011024.db2.gz	ZTDXINULRDONTE-NSHDSACASA-N	0	0	344.374	-0.820	1	0		EBAFRN
O=C1CC[C@H](N2S(=O)(=O)c3ccccc3S2(=O)=O)C(=O)N1	ZINC000072177029	216066050	/nfs/dbraw/zinc/06/60/50/216066050.db2.gz	YGLHKSHEVWFAPS-ZETCQYMHSA-N	0	0	330.343	-0.815	1	0		EBAFRN
CC1(C)O[C@@H]2CO[C@@]3(COC(C)(C)O3)[C@@H](OS(N)(=O)=O)[C@@H]2O1	ZINC000027993641	212594244	/nfs/dbraw/zinc/59/42/44/212594244.db2.gz	ZNAXHHZCVJDOKE-KZFFXBSXSA-N	0	0	339.366	-0.395	1	0		EBAFRN
OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)CN1Cc1c(F)c(F)c(F)c(F)c1F	ZINC000027211024	212550048	/nfs/dbraw/zinc/55/00/48/212550048.db2.gz	VYPGXPLGHYHIRV-KKNJHRACSA-N	0	0	343.248	-0.359	1	0		EBAFRN
Nc1ncc(Br)c2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O	ZINC000095595022	218443598	/nfs/dbraw/zinc/44/35/98/218443598.db2.gz	NXSSDHAJPPWSRB-OFLNYADTSA-N	0	0	329.154	-0.197	1	0		EBAFRN
CC(C)(O)C1CCC(CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588484	571713343	/nfs/dbraw/zinc/71/33/43/571713343.db2.gz	IJJKRFDBPRPLQQ-DYRHHGSRSA-N	0	0	334.409	-0.620	1	0	endogenous,in-man	EBAFRN
C[C@@H](C/C=C/C(C)(C)O)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120783	571732193	/nfs/dbraw/zinc/73/21/93/571732193.db2.gz	ZCDKJIRLFSPIQI-CFEVFWNYSA-N	0	0	334.409	-0.454	1	0	endogenous,in-man	EBAFRN
CC(C)[C@@H]1C=C[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1	ZINC000036416179	290949971	/nfs/dbraw/zinc/94/99/71/290949971.db2.gz	XRDWIDJQBPMTAE-SWZHBTMOSA-N	0	0	332.393	-0.845	1	0	biogenic,in-vitro	EBAFRN
O=C(NC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1	ZINC000040548201	213346154	/nfs/dbraw/zinc/34/61/54/213346154.db2.gz	QQQSWGIWUWRXMN-SGMGOOAPSA-N	0	0	331.328	-0.385	1	0		EBAFRN
CN(C)c1nc(NCCO)nc2c1nc(NCCO)nc2N(C)C	ZINC000028710628	212632656	/nfs/dbraw/zinc/63/26/56/212632656.db2.gz	AHHNVJMPRGGQDU-UHFFFAOYSA-N	0	0	336.400	-0.640	1	0		EBAFRN
O=c1[nH]c(=O)n(COCCO)c(I)c1F	ZINC000005828825	210543192	/nfs/dbraw/zinc/54/31/92/210543192.db2.gz	JXSOXSXDGTWMSM-UHFFFAOYSA-N	0	0	330.053	-0.753	1	0		EBAFRN
COC(=O)[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)O[C@H]1CCCC[C@@H]1C	ZINC000169296880	533317287	/nfs/dbraw/zinc/31/72/87/533317287.db2.gz	RUGUFJXPRLPZQY-GMOBBJLQSA-N	0	0	344.364	-0.432	1	0		EBAFRN
CC1(C)O[C@@H]2CO[C@@]3(COC(C)(C)O3)[C@H](OS(N)(=O)=O)[C@@H]2O1	ZINC000169373304	527813253	/nfs/dbraw/zinc/81/32/53/527813253.db2.gz	ZNAXHHZCVJDOKE-MFYTUXHUSA-N	0	0	339.366	-0.395	1	0		EBAFRN
CC(C)(O)C1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588483	571713427	/nfs/dbraw/zinc/71/34/27/571713427.db2.gz	IJJKRFDBPRPLQQ-RMBCJRHDSA-N	0	0	334.409	-0.620	1	0	endogenous,in-man	EBAFRN
CC1=CC[C@@](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)(C(C)C)C[C@H]1O	ZINC000100782839	571838616	/nfs/dbraw/zinc/83/86/16/571838616.db2.gz	HLDKDYHDZWXFNX-QKMYFLCJSA-N	0	0	332.393	-0.701	1	0	endogenous,in-man	EBAFRN
COC(=O)/C=C/c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014504988	574413461	/nfs/dbraw/zinc/41/34/61/574413461.db2.gz	KPYQJVYNSWDFQU-VVNUPPRJSA-N	0	0	340.328	-0.949	1	0	endogenous,in-man	EBAFRN
COC(=O)/C=C/c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014504992	574413511	/nfs/dbraw/zinc/41/35/11/574413511.db2.gz	KPYQJVYNSWDFQU-PFCLXBCJSA-N	0	0	340.328	-0.949	1	0	endogenous,in-man	EBAFRN
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(C)=O)C(=O)[O-]	ZINC000058591774	214598644	/nfs/dbraw/zinc/59/86/44/214598644.db2.gz	IJQLNBFUDDJYMK-LSJOCFKGSA-N	0	0	329.401	-0.630	1	0		EBAFRN
CN1C(=O)[C@H]2[C@H]3CN(C)C(=O)[C@@](C)([C@H]2C1=O)N3C(=O)c1ccccc1	ZINC000061949230	214688740	/nfs/dbraw/zinc/68/87/40/214688740.db2.gz	YRADDOJKANVSFZ-SJBDTSRBSA-N	0	0	341.367	-0.027	3	0		EBAFRN
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CC2=O	ZINC000066251428	215027068	/nfs/dbraw/zinc/02/70/68/215027068.db2.gz	GJFHKFMPTYBJEH-ULPPPCRESA-N	0	0	326.301	-0.537	1	0		EBAFRN
CCN[C@H]1CN(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	ZINC000003800623	210075724	/nfs/dbraw/zinc/07/57/24/210075724.db2.gz	GJDXMGTZKOMXRY-ZETCQYMHSA-N	0	0	325.437	-0.320	1	0		EBAFRN
CC1=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C(C)C)C[C@H]1O	ZINC000095913499	290950538	/nfs/dbraw/zinc/95/05/38/290950538.db2.gz	XCQWGTGYNVGXJZ-GIIOKPNBSA-N	0	0	332.393	-0.845	1	0	biogenic,in-vitro	EBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C\Br)[C@@H](O)[C@H]1O	ZINC000038694661	213220310	/nfs/dbraw/zinc/22/03/10/213220310.db2.gz	RRMXWUNPEUYSHV-QYCBEVINSA-N	0	0	342.153	-0.064	1	0		EBAFRN
O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1O)c1ccccc1	ZINC000028527557	212623866	/nfs/dbraw/zinc/62/38/66/212623866.db2.gz	QQQSWGIWUWRXMN-YRGRVCCFSA-N	0	0	331.328	-0.385	1	0		EBAFRN
C/C(=C\CC[C@@H](C(=O)[O-])[C@@H]1CN(C[C@@H](O)CCO)C(=[NH2+])N1)CO	ZINC000096915261	218898392	/nfs/dbraw/zinc/89/83/92/218898392.db2.gz	OVBUHDGPEBMHDL-AREVOFGUSA-N	0	0	329.397	-0.642	1	0		EBAFRN
O=S1(=O)CCN(c2n[n+]([O-])c3cc4c(cc3[n+]2[O-])CCC4)CC1	ZINC000169295128	226238453	/nfs/dbraw/zinc/23/84/53/226238453.db2.gz	UKHVSFGCWNKVFM-UHFFFAOYSA-N	0	0	336.373	-0.775	1	0		EBAFRN
O=c1c(O[C@H]2OC[C@H](O)[C@@H](O)[C@H]2O)coc2cc([O-])cc(O)c12	ZINC000095919263	560054557	/nfs/dbraw/zinc/05/45/57/560054557.db2.gz	OZPUECXAPPJJNO-AWUDHZIESA-N	0	0	326.257	-0.978	1	0	biogenic,in-vitro	EBAFRN
CC(C)(O)[C@@H]1CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000038928435	560081720	/nfs/dbraw/zinc/08/17/20/560081720.db2.gz	BCTBHOXCGJDKFZ-PLJUSGQGSA-N	0	0	332.393	-0.700	1	0	biogenic,in-vitro	EBAFRN
C[C@@H](CCc1ccc(O)cc1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014503196	560221967	/nfs/dbraw/zinc/22/19/67/560221967.db2.gz	KLLYDTMVSVIJEH-HFKSKDSVSA-N	0	0	328.361	-0.470	1	0	in-vitro	EBAFRN
CC1(C)C(=O)[C@]2(C)C[C@H]1[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2	ZINC000014452713	571708683	/nfs/dbraw/zinc/70/86/83/571708683.db2.gz	WZIIAEDQDFVGCF-HKHBVURZSA-N	0	0	330.377	-0.803	1	0	endogenous,in-man	EBAFRN
CC(C)COc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(N)n1	ZINC000048998740	213975302	/nfs/dbraw/zinc/97/53/02/213975302.db2.gz	RDKZAAFOJHDECJ-OEINEHKASA-N	0	0	339.352	-0.945	1	0		EBAFRN
COC(=O)C(C(=O)OC)c1nc(=O)n([C@H]2C=C[C@H](CO)O2)cc1C	ZINC000101466952	219128436	/nfs/dbraw/zinc/12/84/36/219128436.db2.gz	GQKKCGYYWBYJLT-NXEZZACHSA-N	0	0	338.316	-0.211	1	0		EBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CO[C@@H](C[NH3+])C3)[C@H](C)[C@H]12	ZINC000003808352	210074716	/nfs/dbraw/zinc/07/47/16/210074716.db2.gz	DAUDNOHUBCAECI-MPVQUNCYSA-N	0	0	342.417	-0.011	1	0		EBAFRN
CC(C)(C)[NH2+]C[C@@H](O)COc1nsnc1N(CCO)CC(=O)[O-]	ZINC000040505703	213326108	/nfs/dbraw/zinc/32/61/08/213326108.db2.gz	ZIGWYMBAWZVGQL-SECBINFHSA-N	0	0	348.425	-0.451	1	0		EBAFRN
CC(C)=CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000005382918	375903790	/nfs/dbraw/zinc/90/37/90/375903790.db2.gz	USVMJSALORZVDV-CGEWXTDFSA-N	0	0	335.364	-0.184	1	0		EBAFRN
O=C1[C@@H]2CC[C@@H]3C(=O)C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2C(=O)N1C[C@@H]1CCCO1	ZINC000007998722	210880957	/nfs/dbraw/zinc/88/09/57/210880957.db2.gz	WQEPDKPELISSRA-FYTLGAJZSA-N	0	0	337.372	-0.513	1	0		EBAFRN
NS(=O)(=O)c1ccc(Nc2nc(F)nc(NCCO)n2)cc1	ZINC000096940378	218903936	/nfs/dbraw/zinc/90/39/36/218903936.db2.gz	MZYBXAGQQQVJNS-UHFFFAOYSA-N	0	0	328.329	-0.194	1	0		EBAFRN
COC(=O)[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)O[C@H]1CCC[C@@H](C)C1	ZINC000169296945	533316371	/nfs/dbraw/zinc/31/63/71/533316371.db2.gz	AJTZXNGGSRWXEJ-WDCWCFNPSA-N	0	0	344.364	-0.432	1	0		EBAFRN
[NH3+]CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)[O-]	ZINC000003936074	560191542	/nfs/dbraw/zinc/19/15/42/560191542.db2.gz	ZERGYHMBBZCBJM-IHRRRGAJSA-N	0	0	349.387	-0.579	1	0	in-vitro	EBAFRN
CC(C)(O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C1CCC(CO)CC1	ZINC000014588488	571713370	/nfs/dbraw/zinc/71/33/70/571713370.db2.gz	KMNHZNJPIOZBEM-RMBCJRHDSA-N	0	0	334.409	-0.620	1	0	endogenous,in-man	EBAFRN
CC1(C)[C@H]2CC(=O)[C@]1(C)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2	ZINC000014444531	571707312	/nfs/dbraw/zinc/70/73/12/571707312.db2.gz	XBXUOFIJMNLOGI-OPLJIJFPSA-N	0	0	330.377	-0.803	1	0	endogenous,in-man	EBAFRN
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(N)(=O)=O)O1	ZINC000013520282	581091374	/nfs/dbraw/zinc/09/13/74/581091374.db2.gz	NEFHIYCLJNJIDP-HOTMZDKISA-N	0	0	339.366	-0.397	1	0		EBAFRN
CC1(C)OC[C@H]([C@@H]2O[C@H]3OC(C)(C)O[C@H]3[C@H]2OS(N)(=O)=O)O1	ZINC000253702096	581091389	/nfs/dbraw/zinc/09/13/89/581091389.db2.gz	NEFHIYCLJNJIDP-MBGOZMDMSA-N	0	0	339.366	-0.397	1	0		EBAFRN
CC1(C)OC[C@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(N)(=O)=O)O1	ZINC000036288863	581091435	/nfs/dbraw/zinc/09/14/35/581091435.db2.gz	NEFHIYCLJNJIDP-KBDSZGMXSA-N	0	0	339.366	-0.397	1	0		EBAFRN
CCCCOC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013604503	581097510	/nfs/dbraw/zinc/09/75/10/581097510.db2.gz	QYWOCBLQFXTDKN-MPXOCVNLSA-N	0	0	337.336	-0.629	1	0		EBAFRN
COc1ccc([C@H]2OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O2)cc1	ZINC000004656452	210240214	/nfs/dbraw/zinc/24/02/14/210240214.db2.gz	ZTZXNQKZGSKMTM-JQOWZUPLSA-N	0	0	339.344	-0.308	3	0		EBAFRN
C[NH+](C)C[C@@H](Cn1cnc2c1ncnc2N)OC[P@@](=O)([O-])O	ZINC000040476769	213312875	/nfs/dbraw/zinc/31/28/75/213312875.db2.gz	YLEYZLIGAVKNLJ-QMMMGPOBSA-N	0	0	330.285	-0.510	1	0		EBAFRN
CSc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000072122629	216015022	/nfs/dbraw/zinc/01/50/22/216015022.db2.gz	XIQIPZWIUDQJEM-GSWPYSDESA-N	0	0	327.366	-0.868	1	0		EBAFRN
O=S1(=O)C[C@@H](N2CCN(CCO)CC2)CN1Cc1ccccc1	ZINC000072134804	216023028	/nfs/dbraw/zinc/02/30/28/216023028.db2.gz	ALFGWGPOFGQALD-INIZCTEOSA-N	0	0	339.461	-0.190	3	0		EBAFRN
CO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O1	ZINC000169346265	226549918	/nfs/dbraw/zinc/54/99/18/226549918.db2.gz	NVGFLXWMWDMWLX-LOBFVQMBSA-N	0	0	343.236	-0.163	1	0		EBAFRN
CC(C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC=C(CO)CC1	ZINC000014588795	571713824	/nfs/dbraw/zinc/71/38/24/571713824.db2.gz	JLDWWSSQBYGULG-JRULLXGZSA-N	0	0	332.393	-0.700	1	0	endogenous,in-man	EBAFRN
C[C@@H](C/C=C/C(C)(C)O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120785	571732260	/nfs/dbraw/zinc/73/22/60/571732260.db2.gz	ZCDKJIRLFSPIQI-BPAHBKQLSA-N	0	0	334.409	-0.454	1	0	endogenous,in-man	EBAFRN
O=c1[nH]cnc2c1c(-c1ccoc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103249463	219275632	/nfs/dbraw/zinc/27/56/32/219275632.db2.gz	IHWZXBUKGDGXIX-SDBHATRESA-N	0	0	333.300	-0.404	1	0		EBAFRN
O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)cccc21	ZINC000095912543	290951953	/nfs/dbraw/zinc/95/19/53/290951953.db2.gz	QTXYTEQMJMZIBS-YARPKSRZSA-N	0	0	340.328	-0.774	1	0	biogenic,in-vitro	EBAFRN
CC(=S)NCCCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000072126199	216017433	/nfs/dbraw/zinc/01/74/33/216017433.db2.gz	HCTPADBPJJMWAO-QXEWZRGKSA-N	0	0	346.453	-0.485	1	0		EBAFRN
O=S1(=O)C[C@H](N2CC[C@@H](O)C2)[C@@H](COCc2ccccc2)N1	ZINC000072139451	216026382	/nfs/dbraw/zinc/02/63/82/216026382.db2.gz	XTKQRPLDTZVLJH-KFWWJZLASA-N	0	0	326.418	-0.060	3	0		EBAFRN
CCCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000072481939	216262217	/nfs/dbraw/zinc/26/22/17/216262217.db2.gz	OKVIKCVDMTZFFJ-SQFXPHBZSA-N	0	0	339.352	-0.801	2	0		EBAFRN
O=c1nc(NO)c(Br)cn1[C@H]1C[C@H](O)[C@@H](CCO)O1	ZINC000027523529	212561104	/nfs/dbraw/zinc/56/11/04/212561104.db2.gz	KTEAUWXRWMZUIG-XLPZGREQSA-N	0	0	336.142	-0.162	1	0		EBAFRN
OC[C@H]1O[C@@H](n2cnc3c2ncnc3-c2ccc(O)cc2)[C@H](O)[C@@H]1O	ZINC000013673102	211603391	/nfs/dbraw/zinc/60/33/91/211603391.db2.gz	NNOSCLOZJPTISS-DSPGLSBSSA-N	0	0	344.327	-0.190	1	0		EBAFRN
CC12CCC(CC1)[C@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2	ZINC000059586085	560082993	/nfs/dbraw/zinc/08/29/93/560082993.db2.gz	BGHMHTHMLDKWCL-XEHVGYABSA-N	0	0	332.393	-0.459	1	0	biogenic,in-vitro	EBAFRN
COc1cc(/C=C/C(=O)OC[C@@H]2O[C@@H](O)[C@H](O)[C@H]2O)ccc1O	ZINC000013512005	560217910	/nfs/dbraw/zinc/21/79/10/560217910.db2.gz	BDEXCUQHBTVULQ-ASYYJTFNSA-N	0	0	326.301	-0.604	1	0	in-vitro	EBAFRN
C[C@H](CCc1ccc(O)cc1)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014503199	560221979	/nfs/dbraw/zinc/22/19/79/560221979.db2.gz	KLLYDTMVSVIJEH-VXUCKOQTSA-N	0	0	328.361	-0.470	1	0	in-vitro	EBAFRN
CC1(C)C(=O)[C@]2(C)C[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]1C2	ZINC000014452712	571708751	/nfs/dbraw/zinc/70/87/51/571708751.db2.gz	WZIIAEDQDFVGCF-BWEHUWQBSA-N	0	0	330.377	-0.803	1	0	endogenous,in-man	EBAFRN
C/C(=C\CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC/C=C(/C)CO	ZINC000015120294	571731934	/nfs/dbraw/zinc/73/19/34/571731934.db2.gz	XZHWSTJFHFQEOY-PAMFANMRSA-N	0	0	332.393	-0.532	1	0	endogenous,in-man	EBAFRN
CC1(C)OC2(C)CCC1(O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC2	ZINC000015169406	571734766	/nfs/dbraw/zinc/73/47/66/571734766.db2.gz	XFTUHHQPFOUYRF-YBUDUFOGSA-N	0	0	332.393	-0.317	1	0	endogenous,in-man	EBAFRN
O=c1[nH]c(=O)n([C@H]2C=C[C@@H](CO)O2)cc1[124I]	ZINC000101104424	219116015	/nfs/dbraw/zinc/11/60/15/219116015.db2.gz	NMXNXIYEWKFGMD-OVTASPEHSA-N	0	0	333.087	-0.413	1	0		EBAFRN
O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)O2)cc1I	ZINC000003842545	210078922	/nfs/dbraw/zinc/07/89/22/210078922.db2.gz	GFRQBEMRUYIKAQ-WDSKDSINSA-N	0	0	340.073	-0.995	1	0		EBAFRN
Cc1cccc(N2C(=O)CS[C@H]2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1	ZINC000103178686	219266527	/nfs/dbraw/zinc/26/65/27/219266527.db2.gz	LXXYTGJUYVMIPX-IKSZGEOFSA-N	0	0	325.386	-0.118	1	0		EBAFRN
COc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	ZINC000073140214	216354633	/nfs/dbraw/zinc/35/46/33/216354633.db2.gz	VKODXQPVZDKDDZ-GSWPYSDESA-N	0	0	330.728	-0.510	1	0		EBAFRN
Cc1ccc(C(=O)Nc2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)n2)cc1	ZINC000016998820	211945614	/nfs/dbraw/zinc/94/56/14/211945614.db2.gz	CQWYJPHRKVKMEU-JHJVBQTASA-N	0	0	346.343	-0.160	1	0		EBAFRN
CC(C)(CCn1cnc2c1nc(N)[nH]c2=O)CCS(N)(=O)=O	ZINC000013735763	211627314	/nfs/dbraw/zinc/62/73/14/211627314.db2.gz	OFKKAIVCUDNIFM-UHFFFAOYSA-N	0	0	328.398	-0.203	1	0		EBAFRN
Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004822464	210287863	/nfs/dbraw/zinc/28/78/63/210287863.db2.gz	ZWTPRQXZXQEKFT-TXRROPDSSA-N	0	0	345.153	-0.613	1	0		EBAFRN
CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@]3(COS(N)(=O)=O)OC[C@@H]2O1	ZINC000003831560	281420607	/nfs/dbraw/zinc/42/06/07/281420607.db2.gz	KJADKKWYZYXHBB-FNOROQBZSA-N	0	0	339.366	-0.395	1	0	in-vitro	EBAFRN
C/C(=C/C=C\C[C@@H](C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO	ZINC000015120362	574413781	/nfs/dbraw/zinc/41/37/81/574413781.db2.gz	BMZXRCYRAQEICG-PTLOCJQWSA-N	0	0	332.393	-0.676	1	0	endogenous,in-man	EBAFRN
Nc1ncnc2c1ncn2[C@@H]1C(Br)=C(CO)[C@@H](O)[C@H]1O	ZINC000066066356	215005494	/nfs/dbraw/zinc/00/54/94/215005494.db2.gz	LIUSJZUZERLEQH-HLTSFMKQSA-N	0	0	342.153	-0.674	1	0		EBAFRN
CCN(CC)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000003947885	210093663	/nfs/dbraw/zinc/09/36/63/210093663.db2.gz	DIDDIVYLQNFPKN-BJDJZHNGSA-N	0	0	341.412	-0.678	1	0		EBAFRN
Cn1c2nc3n(c2c(=O)n(C)c1=O)CCCN3[C@H]1CC[C@H](O)CC1	ZINC000103071927	219251837	/nfs/dbraw/zinc/25/18/37/219251837.db2.gz	OWTYYHRZFHBGMQ-PHIMTYICSA-N	0	0	333.392	-0.053	1	0		EBAFRN
CCOc1cc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	ZINC000103188047	219267438	/nfs/dbraw/zinc/26/74/38/219267438.db2.gz	UNGXORAREYCPEW-IBEHDNSVSA-N	0	0	344.360	-0.850	1	0		EBAFRN
COc1ccc([C@H](O)[C@@H](C)O[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000095909462	290950960	/nfs/dbraw/zinc/95/09/60/290950960.db2.gz	SCHQSTZPCSWQOE-LGQDFWHBSA-N	0	0	342.388	-0.403	1	0	biogenic,in-vitro	EBAFRN
C[NH+](C)CCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-]	ZINC000072107816	216009751	/nfs/dbraw/zinc/00/97/51/216009751.db2.gz	KTDJIWSYHSXEQD-ZJUUUORDSA-N	0	0	334.398	-0.874	1	0		EBAFRN
CC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@]2(CNC(=O)OC(C)(C)C)S1	ZINC000029043240	212648912	/nfs/dbraw/zinc/64/89/12/212648912.db2.gz	TWFOKPIOHHZVPP-ZZPVQSCKSA-N	0	0	348.421	-0.146	1	0		EBAFRN
CCCC(=O)O[C@H]1[C@H](n2cnc3c2ncnc3N)O[C@H](CO)[C@@H]1O	ZINC000026656829	212529545	/nfs/dbraw/zinc/52/95/45/212529545.db2.gz	ZFVXOVJSEIPINR-VTEVMWQTSA-N	0	0	337.336	-0.629	1	0		EBAFRN
CCOC(=O)[C@@H]1CCCN(c2c(=O)c(=O)c2N2CCN(C)CC2)C1	ZINC000005068113	210382072	/nfs/dbraw/zinc/38/20/72/210382072.db2.gz	NVCRZKDNBVONIF-GFCCVEGCSA-N	0	0	335.404	-0.186	3	0		EBAFRN
O=c1[nH]c(=O)n(C[C@@]2(CO)C[C@@H]2CO)cc1C=CBr	ZINC000000006344	208549089	/nfs/dbraw/zinc/54/90/89/208549089.db2.gz	DEHJQHRBLHIAEO-KWQMBOBNSA-N	0	0	331.166	-0.107	1	0		EBAFRN
CC1(C)[C@@H]2CC(=O)[C@@]1(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2	ZINC000095911980	560055080	/nfs/dbraw/zinc/05/50/80/560055080.db2.gz	XBXUOFIJMNLOGI-RFJIILTISA-N	0	0	330.377	-0.803	1	0	biogenic,in-vitro	EBAFRN
CC(C)(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C1CCC(CO)CC1	ZINC000014588485	571713402	/nfs/dbraw/zinc/71/34/02/571713402.db2.gz	KMNHZNJPIOZBEM-GERKNZPNSA-N	0	0	334.409	-0.620	1	0	endogenous,in-man	EBAFRN
CC1(C)C(=O)[C@]2(C)C[C@H]1C[C@H]2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014452716	571708742	/nfs/dbraw/zinc/70/87/42/571708742.db2.gz	NSQBEKJIIBBOAS-ADXJPXSFSA-N	0	0	330.377	-0.803	1	0	endogenous,in-man	EBAFRN
CC1(C)OC2(C)CCC1(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CC2	ZINC000015169403	571734735	/nfs/dbraw/zinc/73/47/35/571734735.db2.gz	XFTUHHQPFOUYRF-LVWRQNRDSA-N	0	0	332.393	-0.317	1	0	endogenous,in-man	EBAFRN
OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@H]2CC=CCC2)[C@H](O)[C@@H]1O	ZINC000049792361	214033061	/nfs/dbraw/zinc/03/30/61/214033061.db2.gz	FDQWSSTZCQJHDI-QTUBRAOZSA-N	0	0	347.375	-0.042	1	0		EBAFRN
N=C1NC(=O)C(=C[C@H](O)CNC(=O)c2cc(Br)c[nH]2)N1	ZINC000100825915	219107768	/nfs/dbraw/zinc/10/77/68/219107768.db2.gz	DGOLYPALKIXHIE-UGMXDQQYSA-N	0	0	342.153	-0.804	1	0		EBAFRN
Nc1ncnc2c1nc(-c1cccs1)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049032113	213979977	/nfs/dbraw/zinc/97/99/77/213979977.db2.gz	LMNBPJQPSDYDKY-INBBKXASSA-N	0	0	349.372	-0.252	1	0		EBAFRN
CCOc1cc(CCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O	ZINC000103188051	219267527	/nfs/dbraw/zinc/26/75/27/219267527.db2.gz	UNGXORAREYCPEW-LYYZXLFJSA-N	0	0	344.360	-0.850	1	0		EBAFRN
CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)O1)C(=O)N1CCC[C@H]1C(N)=O	ZINC000040791308	213386947	/nfs/dbraw/zinc/38/69/47/213386947.db2.gz	RBIFNGAZHMWSFC-SRVKXCTJSA-N	0	0	339.392	-0.301	1	0		EBAFRN
Nc1nc2c(ncn2[C@H]2C=C[C@@H](COS(N)(=O)=O)C2)c(=O)[nH]1	ZINC000001639445	209772913	/nfs/dbraw/zinc/77/29/13/209772913.db2.gz	VOTHKJDIPGWYEK-RQJHMYQMSA-N	0	0	326.338	-0.961	1	0		EBAFRN
COc1cc(C(C)=O)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000038541485	213213759	/nfs/dbraw/zinc/21/37/59/213213759.db2.gz	QUOZWMJFTQUXON-QMIVOQANSA-N	0	0	328.317	-0.924	1	0	biogenic,in-vitro	EBAFRN
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(-c2cccs2)n1	ZINC000028823941	212638693	/nfs/dbraw/zinc/63/86/93/212638693.db2.gz	QFNXVVCTCWQYGC-NNGGQVLBSA-N	0	0	349.372	-0.252	1	0		EBAFRN
CC1(C)O[C@@H]2[C@@H]3OC(C)(C)OC[C@@H]3O[C@@]2(COS(N)(=O)=O)O1	ZINC000027989812	212592518	/nfs/dbraw/zinc/59/25/18/212592518.db2.gz	BBVOIKOCAGCMQC-HAYRHPOISA-N	0	0	339.366	-0.395	1	0		EBAFRN
CC(C)(C)[C@]1(O)C[C@H]2OC(=O)C[C@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@]213	ZINC000027332245	212553696	/nfs/dbraw/zinc/55/36/96/212553696.db2.gz	MOLPUWBMSBJXER-AYEFFUNDSA-N	0	0	326.301	-0.744	1	0		EBAFRN
OC[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)CN1Cc1c(F)c(F)c(F)c(F)c1F	ZINC000027211017	212549379	/nfs/dbraw/zinc/54/93/79/212549379.db2.gz	VYPGXPLGHYHIRV-UQIHICMWSA-N	0	0	343.248	-0.359	1	0		EBAFRN
C=CC(=O)NC[C@H]1[C@H]([NH3+])[C@H](C(=O)[O-])CN1C(=O)N(CC)C(C)C	ZINC000013862548	211651306	/nfs/dbraw/zinc/65/13/06/211651306.db2.gz	HJANSSFSHHBPQS-NTZNESFSSA-N	0	0	326.397	-0.149	1	0		EBAFRN
COc1ccc(S(=O)(=O)NC[C@@H](O)CN2CCOCC2)cc1	ZINC000040901001	376090570	/nfs/dbraw/zinc/09/05/70/376090570.db2.gz	SLDNODSXPJTSRV-GFCCVEGCSA-N	0	0	330.406	-0.333	1	0		EBAFRN
COCCN1CCC[C@@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1=O	ZINC000095379418	218312257	/nfs/dbraw/zinc/31/22/57/218312257.db2.gz	WEUANHKNPWOHNB-INIZCTEOSA-N	0	0	334.376	-0.129	1	0		EBAFRN
COc1nc(N2CCN(S(=O)(=O)N(C)C)CC2)nc(OC)c1O	ZINC000095536662	218434921	/nfs/dbraw/zinc/43/49/21/218434921.db2.gz	LWAAXBARUFMOBV-UHFFFAOYSA-N	0	0	347.397	-0.872	1	0		EBAFRN
CCOC(=O)C1=C(C)C2[C@H]3C(=O)NC(=O)[C@@H]3C1(C)[C@@H]1C(=O)NC(=O)[C@H]12	ZINC000005824078	210543925	/nfs/dbraw/zinc/54/39/25/210543925.db2.gz	DQHZYZKPZAYQIF-UCNDFZDWSA-N	0	0	346.339	-0.707	1	0		EBAFRN
CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCCC2)[C@@H]3C1=O	ZINC000004991835	210352904	/nfs/dbraw/zinc/35/29/04/210352904.db2.gz	COPJJZGPFKUCSX-DPYKFYPSSA-N	0	0	334.372	-0.046	1	0		EBAFRN
CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@]3(COS(N)(=O)=O)OC[C@@H]2O1	ZINC000003831558	281420616	/nfs/dbraw/zinc/42/06/16/281420616.db2.gz	KJADKKWYZYXHBB-HAYRHPOISA-N	0	0	339.366	-0.395	1	0	in-vitro	EBAFRN
CC1(C)[C@H]2CC(=O)[C@]1(C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2	ZINC000095911981	560055086	/nfs/dbraw/zinc/05/50/86/560055086.db2.gz	XBXUOFIJMNLOGI-GVHWVWOQSA-N	0	0	330.377	-0.803	1	0	biogenic,in-vitro	EBAFRN
COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](O)[C@H](O)[C@H]2O)ccc1O	ZINC000013512010	560217935	/nfs/dbraw/zinc/21/79/35/560217935.db2.gz	BDEXCUQHBTVULQ-QSXNICAGSA-N	0	0	326.301	-0.604	1	0	in-vitro	EBAFRN
C[C@H](CCc1ccc(O)cc1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014503204	560221998	/nfs/dbraw/zinc/22/19/98/560221998.db2.gz	KLLYDTMVSVIJEH-QSVAXMGMSA-N	0	0	328.361	-0.470	1	0	in-vitro	EBAFRN
CC(C)COC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013604505	581097535	/nfs/dbraw/zinc/09/75/35/581097535.db2.gz	BGTGZIKVEGWAQB-MPXOCVNLSA-N	0	0	337.336	-0.773	1	0		EBAFRN
CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@@H]1C(=O)N1[C@H](C)CC[C@@H]1C	ZINC000027883912	581098612	/nfs/dbraw/zinc/09/86/12/581098612.db2.gz	PHYBFKLXQMCMNU-BHOLHWBNSA-N	0	0	325.365	-0.415	1	0		EBAFRN
CC(=O)N[C@H]1[C@H](C(=O)N2[C@H](C)CC[C@@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+]	ZINC000013778733	581098714	/nfs/dbraw/zinc/09/87/14/581098714.db2.gz	PHYBFKLXQMCMNU-OKQLBERTSA-N	0	0	325.365	-0.415	1	0		EBAFRN
Cn1c2ncn(CCCC(=O)N3CCCCC3=O)c2c(=O)n(C)c1=O	ZINC000040845837	213393095	/nfs/dbraw/zinc/39/30/95/213393095.db2.gz	VRGZQXNSCCJLKX-UHFFFAOYSA-N	0	0	347.375	-0.247	1	0		EBAFRN
CC(C)C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	ZINC000039595064	213240586	/nfs/dbraw/zinc/24/05/86/213240586.db2.gz	WKRBQSKJRZKXAH-TUAOUCFPSA-N	0	0	338.408	-0.728	1	0		EBAFRN
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	ZINC000035303429	213019768	/nfs/dbraw/zinc/01/97/68/213019768.db2.gz	CDBXVDXSLPLFMD-BPNCWPANSA-N	0	0	349.387	-0.158	1	0		EBAFRN
Nc1nncc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000032062551	212784895	/nfs/dbraw/zinc/78/48/95/212784895.db2.gz	AFOWYBXSFOGRKR-PNHWDRBUSA-N	0	0	345.153	-0.613	1	0		EBAFRN
CC[C@@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000028763878	212635556	/nfs/dbraw/zinc/63/55/56/212635556.db2.gz	FLZWAYXWQOKZCY-OMHSBUABSA-N	0	0	339.366	-0.395	1	0		EBAFRN
CCOC(=O)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)N2CCCC2)[C@@H]3C1=O	ZINC000004991833	210352182	/nfs/dbraw/zinc/35/21/82/210352182.db2.gz	COPJJZGPFKUCSX-ABYLEIOUSA-N	0	0	334.372	-0.046	1	0		EBAFRN
CC1(C)[C@H]2CC(=O)[C@]1(C)C[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070455194	560047560	/nfs/dbraw/zinc/04/75/60/560047560.db2.gz	YQIHQJXXKNXTBN-OWJZKWCUSA-N	0	0	330.377	-0.803	1	0	biogenic,in-vitro	EBAFRN
COc1cc(OC)c([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	ZINC000072104190	216008625	/nfs/dbraw/zinc/00/86/25/216008625.db2.gz	LRAFWJRAEFYZRU-INMIOYRUSA-N	0	0	330.333	-0.773	1	0		EBAFRN
COC(=O)[C@H](Cc1ccccc1)N1C[C@@H](O)[C@@H](OC)O[C@H](CO)C1	ZINC000072180480	216066547	/nfs/dbraw/zinc/06/65/47/216066547.db2.gz	VUPPZBNLVMSGCW-MPTYRVRUSA-N	0	0	339.388	-0.203	1	0		EBAFRN
O=C([O-])CCNC(=O)[C@@H]1CCCN(C(=O)NCC2CC[NH2+]CC2)C1	ZINC000026402595	212519327	/nfs/dbraw/zinc/51/93/27/212519327.db2.gz	JUTHYRUQAMCNCV-CYBMUJFWSA-N	0	0	340.424	-0.002	1	0		EBAFRN
Nc1nncc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000017196563	211960342	/nfs/dbraw/zinc/96/03/42/211960342.db2.gz	AFOWYBXSFOGRKR-GPUHXXMPSA-N	0	0	345.153	-0.613	1	0		EBAFRN
Cc1cn([C@H]2C[C@H](n3nncc3C3CC3)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000079844962	217257666	/nfs/dbraw/zinc/25/76/66/217257666.db2.gz	BZNGGCGFTWTNDP-CYZMBNFOSA-N	0	0	333.348	-0.165	1	0		EBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=S)NC2CC2)[C@@H](O)[C@H]1O	ZINC000013796798	211640834	/nfs/dbraw/zinc/64/08/34/211640834.db2.gz	VDMYFJSNWLHESM-QRIDJOKKSA-N	0	0	336.377	-0.893	1	0		EBAFRN
CC1=CC[C@@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(C(C)C)C[C@@H]1O	ZINC000095913502	560056743	/nfs/dbraw/zinc/05/67/43/560056743.db2.gz	HLDKDYHDZWXFNX-QGRVMZGNSA-N	0	0	332.393	-0.701	1	0	biogenic,in-vitro	EBAFRN
C[C@@H](CCc1ccc(O)cc1)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014503201	560221993	/nfs/dbraw/zinc/22/19/93/560221993.db2.gz	KLLYDTMVSVIJEH-SOWXLJQZSA-N	0	0	328.361	-0.470	1	0	in-vitro	EBAFRN
COC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000261499524	571863713	/nfs/dbraw/zinc/86/37/13/571863713.db2.gz	ZOIAMMQYAZSWRX-AKCLXFFXSA-N	0	0	343.401	-0.086	1	0	endogenous,in-man	EBAFRN
COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014504989	574413469	/nfs/dbraw/zinc/41/34/69/574413469.db2.gz	KPYQJVYNSWDFQU-SJHVHXMHSA-N	0	0	340.328	-0.949	1	0	endogenous,in-man	EBAFRN
CCC(CC)[C@H](NC(C)=O)[C@H]1[C@H](NC(N)=[NH2+])C[C@@H](C(=O)[O-])[C@H]1O	ZINC000299870424	581097054	/nfs/dbraw/zinc/09/70/54/581097054.db2.gz	XRQDFNLINLXZLB-NJMOYASZSA-N	0	0	328.413	-0.139	1	0	in-vivo	EBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[N@H+](C)CCC(N)=O)S[C@H]12	ZINC000003805112	210075624	/nfs/dbraw/zinc/07/56/24/210075624.db2.gz	GYTHCALECZGFOY-PUQNFTFYSA-N	0	0	329.378	-0.998	1	0		EBAFRN
CCOC(=O)C1=C(C)C2[C@H]3C(=O)NC(=O)[C@H]3C1(C)[C@H]1C(=O)NC(=O)[C@@H]12	ZINC000102956664	219242964	/nfs/dbraw/zinc/24/29/64/219242964.db2.gz	DQHZYZKPZAYQIF-JDAKFBJPSA-N	0	0	346.339	-0.707	1	0		EBAFRN
CNC(=O)N[C@@H]1[C@H](O)C[C@@H]2[C@H]1NC(=O)c1ccc(Br)n12	ZINC000103301488	219287444	/nfs/dbraw/zinc/28/74/44/219287444.db2.gz	YGCSPFFVPZVRNM-KHUVANEUSA-N	0	0	343.181	-0.034	1	0		EBAFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ncco2)c2c1ncnc2N	ZINC000068198900	215289130	/nfs/dbraw/zinc/28/91/30/215289130.db2.gz	SPKMOPYEWVIJRT-FTTKWNSESA-N	0	0	347.331	-0.330	1	0		EBAFRN
CC(C)C1=C[C@@H](O)[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000095913498	290949995	/nfs/dbraw/zinc/94/99/95/290949995.db2.gz	HDVPJYNBUXNSEW-YXIOUMEFSA-N	0	0	332.393	-0.701	1	0	biogenic,in-vitro	EBAFRN
COc1ccc(/C=C/CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000034214054	290950950	/nfs/dbraw/zinc/95/09/50/290950950.db2.gz	XRQSXJGKRJVWSU-FAOXUISGSA-N	0	0	326.345	-0.475	1	0	biogenic,in-vitro	EBAFRN
CS(=O)(=O)C1=S=Nn2c3cc(S(N)(=O)=O)ccc3nc21	ZINC000072176757	216064748	/nfs/dbraw/zinc/06/47/48/216064748.db2.gz	XOCWXPYJIBWYEZ-UHFFFAOYSA-N	0	0	332.388	-0.751	1	0		EBAFRN
C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3n(C)cc[n+]3C)C[C@H]12	ZINC000027704849	212573822	/nfs/dbraw/zinc/57/38/22/212573822.db2.gz	HLXHIVSWUJVYOY-YGOYTEALSA-O	0	0	338.409	-0.010	1	0		EBAFRN
CC(=O)N[C@H]1[C@H](C(=O)N2[C@@H](C)CC[C@@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+]	ZINC000013778736	211636005	/nfs/dbraw/zinc/63/60/05/211636005.db2.gz	PHYBFKLXQMCMNU-LLHKWGMCSA-N	0	0	325.365	-0.415	1	0		EBAFRN
Cc1nc[nH]c1CN1CCN(C(=O)C2CC2)[C@H]2CS(=O)(=O)C[C@H]21	ZINC000077285840	302688076	/nfs/dbraw/zinc/68/80/76/302688076.db2.gz	ZWACJWKSWJPFKI-KGLIPLIRSA-N	0	0	338.433	-0.062	1	0		EBAFRN
CC(C)(O)c1ccc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000036462912	560086642	/nfs/dbraw/zinc/08/66/42/560086642.db2.gz	CIJUQACRMUCHNB-UXXRCYHCSA-N	0	0	328.361	-0.770	1	0	biogenic,in-vitro	EBAFRN
CC(C)(O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C1CCC(CO)CC1	ZINC000014588486	571713337	/nfs/dbraw/zinc/71/33/37/571713337.db2.gz	KMNHZNJPIOZBEM-LFDLIRBASA-N	0	0	334.409	-0.620	1	0	endogenous,in-man	EBAFRN
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC=C(CO)CC1	ZINC000014588796	571713797	/nfs/dbraw/zinc/71/37/97/571713797.db2.gz	JLDWWSSQBYGULG-ZYIYBEKCSA-N	0	0	332.393	-0.700	1	0	endogenous,in-man	EBAFRN
NC(=O)CC[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027005	571765350	/nfs/dbraw/zinc/76/53/50/571765350.db2.gz	NZCPCJCJZHKFGZ-WCQYABFASA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
COC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)cc1	ZINC000261499526	571863698	/nfs/dbraw/zinc/86/36/98/571863698.db2.gz	ZOIAMMQYAZSWRX-YGEXGZRRSA-N	0	0	343.401	-0.086	1	0	endogenous,in-man	EBAFRN
NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040439680	213303858	/nfs/dbraw/zinc/30/38/58/213303858.db2.gz	ZQFAGNFSIZZYBA-AAEUAGOBSA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
Nc1nc2c(ncn2[C@@H]2C=C[C@H](COS(N)(=O)=O)C2)c(=O)[nH]1	ZINC000001639442	209773010	/nfs/dbraw/zinc/77/30/10/209773010.db2.gz	VOTHKJDIPGWYEK-NKWVEPMBSA-N	0	0	326.338	-0.961	1	0		EBAFRN
NCC(=O)OCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O	ZINC000036423265	213098279	/nfs/dbraw/zinc/09/82/79/213098279.db2.gz	HEHRHFZNTLUWNP-NSHDSACASA-N	0	0	345.311	-0.740	1	0		EBAFRN
C[C@H]1O[C@@H](n2cnc3c2nc(O[C@@H]2CCOC2)nc3N)[C@H](O)[C@@H]1O	ZINC000073222608	216366621	/nfs/dbraw/zinc/36/66/21/216366621.db2.gz	FQWQSWSGNVKUCC-KWGHVAAJSA-N	0	0	337.336	-0.785	1	0		EBAFRN
COCCN1CCC[C@]2(CCN(C(=O)c3c[nH]c(=O)cn3)C2)C1=O	ZINC000095379417	218312563	/nfs/dbraw/zinc/31/25/63/218312563.db2.gz	WEUANHKNPWOHNB-MRXNPFEDSA-N	0	0	334.376	-0.129	1	0		EBAFRN
Nc1n[nH]c(=O)c2c1c(Br)cn2COC(CO)CO	ZINC000005973824	210569604	/nfs/dbraw/zinc/56/96/04/210569604.db2.gz	SGDROUIEIDTRMK-UHFFFAOYSA-N	0	0	333.142	-0.603	1	0		EBAFRN
CC1(C)[C@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1(C)CC2=O	ZINC000070455196	560047567	/nfs/dbraw/zinc/04/75/67/560047567.db2.gz	PMFGJJMKPXGSBK-XDDPMHMBSA-N	0	0	330.377	-0.803	1	0	biogenic,in-vitro	EBAFRN
CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095913602	560056467	/nfs/dbraw/zinc/05/64/67/560056467.db2.gz	FDKJBXIGTBNKPD-ORXIWHNOSA-N	0	0	340.328	-0.597	1	0	biogenic,in-vitro	EBAFRN
CC(C)(O)C1CCC(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588481	571713445	/nfs/dbraw/zinc/71/34/45/571713445.db2.gz	IJJKRFDBPRPLQQ-LFDLIRBASA-N	0	0	334.409	-0.620	1	0	endogenous,in-man	EBAFRN
CC1(C)O[C@]2(C)CC[C@H]1[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C2	ZINC000100778100	571826910	/nfs/dbraw/zinc/82/69/10/571826910.db2.gz	WPVRGZPCRCFTNS-ILQVEJSESA-N	0	0	332.393	-0.461	1	0	endogenous,in-man	EBAFRN
NC(=[NH2+])NCCc1cn(CC(=O)N[C@@H](C(=O)[O-])c2ccccc2)nn1	ZINC000064540164	214791829	/nfs/dbraw/zinc/79/18/29/214791829.db2.gz	DNENLTQUXFRGJA-CYBMUJFWSA-N	0	0	345.363	-0.754	1	0		EBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3C[NH3+])[C@H](C)[C@H]12	ZINC000003808350	210074906	/nfs/dbraw/zinc/07/49/06/210074906.db2.gz	HTXPDRHSGPNWKA-VRGHXPGPSA-N	0	0	342.417	-0.011	1	0	investigational	EBAFRN
Cc1ccc(N2C(=O)CS[C@@H]2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000103178836	219266807	/nfs/dbraw/zinc/26/68/07/219266807.db2.gz	IBJRXWSVTFYQBQ-JSFFLRCESA-N	0	0	325.386	-0.118	1	0		EBAFRN
CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N(CCO)CC(=O)[O-]	ZINC000040505700	213326048	/nfs/dbraw/zinc/32/60/48/213326048.db2.gz	ZIGWYMBAWZVGQL-VIFPVBQESA-N	0	0	348.425	-0.451	1	0		EBAFRN
NC(=O)c1csc2c1[nH]c1c2C(=C2NC(N)=NC2=O)CCNC1=O	ZINC000040410514	213300392	/nfs/dbraw/zinc/30/03/92/213300392.db2.gz	JTECAAJLQONXCB-YWEYNIOJSA-N	0	0	344.356	-0.383	1	0		EBAFRN
CC(C)(C)OC(=O)N1[C@H](CO)C[C@@H](O)[C@@H]1n1cc(F)c(=O)[nH]c1=O	ZINC000040395340	213297796	/nfs/dbraw/zinc/29/77/96/213297796.db2.gz	DKZHKWYQSBCHRT-JVUFJMBOSA-N	0	0	345.327	-0.463	1	0		EBAFRN
O=C1c2ccccc2C(=O)N1[C@H]1CCC(=O)N(CO[N+](=O)[O-])C1=O	ZINC000072177872	216066569	/nfs/dbraw/zinc/06/65/69/216066569.db2.gz	BEZDBQLHXJOZEA-JTQLQIEISA-N	0	0	333.256	-0.034	1	0		EBAFRN
CN1CCO[P@@]1(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O	ZINC000026468056	212521078	/nfs/dbraw/zinc/52/10/78/212521078.db2.gz	WFZPCAZAPRMLKU-HSZRJFAPSA-N	0	0	344.268	-0.237	1	0		EBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CCCC2)[C@@H](O)[C@H]1O	ZINC000013796780	211640466	/nfs/dbraw/zinc/64/04/66/211640466.db2.gz	ISNMLOJARGEFLK-BQVMBELUSA-N	0	0	348.363	-0.914	1	0		EBAFRN
Cc1ccc(N(C)CCn2nnc3c(C(N)=O)ncn3c2=O)cc1	ZINC000095560275	218437433	/nfs/dbraw/zinc/43/74/33/218437433.db2.gz	KHJSFJWUZMUYMG-UHFFFAOYSA-N	0	0	327.348	-0.170	1	0		EBAFRN
Nc1nc(=O)n([C@H]2CO[C@@H](CO)O2)cc1I	ZINC000006524222	210645955	/nfs/dbraw/zinc/64/59/55/210645955.db2.gz	FGXLTPADELRYLB-PHDIDXHHSA-N	0	0	339.089	-0.706	1	0		EBAFRN
CCOC(=O)[C@H]1CCCN(c2c(=O)c(=O)c2N2CCN(C)CC2)C1	ZINC000005068119	210381529	/nfs/dbraw/zinc/38/15/29/210381529.db2.gz	NVCRZKDNBVONIF-LBPRGKRZSA-N	0	0	335.404	-0.186	3	0		EBAFRN
CC1(C)O[C@@H]2CO[C@]3(COC(C)(C)O3)[C@H](OS(N)(=O)=O)[C@@H]2O1	ZINC000169373305	527813580	/nfs/dbraw/zinc/81/35/80/527813580.db2.gz	ZNAXHHZCVJDOKE-HNBLOZHYSA-N	0	0	339.366	-0.395	1	0		EBAFRN
CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095911990	560055055	/nfs/dbraw/zinc/05/50/55/560055055.db2.gz	NWZYTZHMCGWGOF-CQXYJALYSA-N	0	0	332.393	-0.461	1	0	biogenic,in-vitro	EBAFRN
CC1=CC[C@](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)(C(C)C)C[C@@H]1O	ZINC000014588764	571713704	/nfs/dbraw/zinc/71/37/04/571713704.db2.gz	HLDKDYHDZWXFNX-MUIZQBCCSA-N	0	0	332.393	-0.701	1	0	endogenous,in-man	EBAFRN
CC1=CC[C@@](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)(C(C)C)C[C@@H]1O	ZINC000014588765	571713669	/nfs/dbraw/zinc/71/36/69/571713669.db2.gz	HLDKDYHDZWXFNX-BLUOMHMPSA-N	0	0	332.393	-0.701	1	0	endogenous,in-man	EBAFRN
CC(C)(C)CNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049125241	213988583	/nfs/dbraw/zinc/98/85/83/213988583.db2.gz	FJICLPJJPLLNRW-PYUPQCDSSA-N	0	0	337.380	-0.104	1	0		EBAFRN
CC(C)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC=C(CO)CC1	ZINC000070455373	290949962	/nfs/dbraw/zinc/94/99/62/290949962.db2.gz	JLDWWSSQBYGULG-MZHQWRCYSA-N	0	0	332.393	-0.700	1	0	biogenic,in-vitro	EBAFRN
CC(=O)O[C@@H]1CO[C@@H](SCC(N)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000040413835	213300575	/nfs/dbraw/zinc/30/05/75/213300575.db2.gz	PLSZOXAUQRSDSI-JHEVNIALSA-N	0	0	349.361	-0.644	1	0		EBAFRN
CCOc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](O)[C@@H](O)[C@H]1O)OCO2	ZINC000040406480	213300193	/nfs/dbraw/zinc/30/01/93/213300193.db2.gz	WJQKPJWVGBQGDX-KKBFJBPOSA-N	0	0	335.312	-0.594	1	0		EBAFRN
O=C(NC[C@@H]1C[C@@]2(O)NC(=O)N[C@H]2O1)c1cc(Br)c[nH]1	ZINC000034649541	212979251	/nfs/dbraw/zinc/97/92/51/212979251.db2.gz	YLLFBOZQQVYTKE-IHBFAXJASA-N	0	0	345.153	-0.377	1	0		EBAFRN
COC1=C(S(N)(=O)=O)[C@@H]2NS(=O)(=O)c3cnccc3N2C=C1	ZINC000072115019	216011650	/nfs/dbraw/zinc/01/16/50/216011650.db2.gz	ZTDXINULRDONTE-LLVKDONJSA-N	0	0	344.374	-0.820	1	0		EBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)S2)cc1CC(F)(F)F	ZINC000027890959	212583473	/nfs/dbraw/zinc/58/34/73/212583473.db2.gz	PUZKEWARCWLCTF-BIIVOSGPSA-N	0	0	326.296	-0.001	1	0		EBAFRN
COc1nc(I)nc2c1ncn2OCCO	ZINC000027650230	212571207	/nfs/dbraw/zinc/57/12/07/212571207.db2.gz	DZGBGAQIAQHPAB-UHFFFAOYSA-N	0	0	336.089	-0.140	1	0		EBAFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1nc2ccccc2[nH]1	ZINC000073223733	216366905	/nfs/dbraw/zinc/36/69/05/216366905.db2.gz	UBZSJOPEECPWOH-YNEHKIRRSA-N	0	0	344.327	-0.279	1	0		EBAFRN
OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCC2)[C@H](O)[C@H]1O	ZINC000007998816	210880828	/nfs/dbraw/zinc/88/08/28/210880828.db2.gz	SQMWSBKSHWARHU-APAOZMKASA-N	0	0	335.364	-0.208	1	0		EBAFRN
O=c1nc(NCc2ccccc2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000096335825	262508299	/nfs/dbraw/zinc/50/82/99/262508299.db2.gz	HRBTUPZXFQGNOW-PMOUVXMZSA-N	0	0	333.344	-0.533	2	0		EBAFRN
CC(C)[C@]12C[C@H]1[C@@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC2=O	ZINC000031157066	519830305	/nfs/dbraw/zinc/83/03/05/519830305.db2.gz	RWKOFNZNFCIFHP-WNSGNOKUSA-N	0	0	330.377	-0.803	1	0		EBAFRN
CC1(C)C(=O)[C@]2(C)C[C@H]1C[C@@H]2O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014452717	571708745	/nfs/dbraw/zinc/70/87/45/571708745.db2.gz	NSQBEKJIIBBOAS-PDFWLOGHSA-N	0	0	330.377	-0.803	1	0	endogenous,in-man	EBAFRN
CC(=O)N[C@H]1[C@H](C(=O)N2[C@H](C)CC[C@H]2C)OC(C(=O)[O-])=C[C@@H]1[NH3+]	ZINC000013778730	581098709	/nfs/dbraw/zinc/09/87/09/581098709.db2.gz	PHYBFKLXQMCMNU-BONDFROLSA-N	0	0	325.365	-0.415	1	0		EBAFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(-c2ncon2)c2c1ncnc2N	ZINC000068198902	215288738	/nfs/dbraw/zinc/28/87/38/215288738.db2.gz	ISFKCFKKYCKEPL-MVNCPAOLSA-N	0	0	348.319	-0.935	1	0		EBAFRN
NC(=O)C(=O)Nc1nc(-c2ccc(NC(=O)C(N)=O)cc2)cs1	ZINC000040640761	213362126	/nfs/dbraw/zinc/36/21/26/213362126.db2.gz	AZSZDFGIHHZBRW-UHFFFAOYSA-N	0	0	333.329	-0.342	1	0		EBAFRN
COC(=O)c1c(CS(=O)(=O)CCO)nc2ccccc2[n+]1[O-]	ZINC000040466055	213308750	/nfs/dbraw/zinc/30/87/50/213308750.db2.gz	SOLIPAVOGBHKPB-UHFFFAOYSA-N	0	0	326.330	-0.438	1	0		EBAFRN
Nc1nc2c(ncn2[C@H]2C=C[C@H](COS(N)(=O)=O)C2)c(=O)[nH]1	ZINC000001639443	209772943	/nfs/dbraw/zinc/77/29/43/209772943.db2.gz	VOTHKJDIPGWYEK-BQBZGAKWSA-N	0	0	326.338	-0.961	1	0		EBAFRN
COc1nc(=O)n(C)c(CC(O)(COC(C)=O)COC(C)=O)c1C	ZINC000072127812	216018896	/nfs/dbraw/zinc/01/88/96/216018896.db2.gz	RFRKRSKSKQLXLU-UHFFFAOYSA-N	0	0	342.348	-0.503	1	0		EBAFRN
CC(=O)OCC(COC(C)=O)OCn1cnc2c1nc(N)[nH]c2=O	ZINC000027182281	212548452	/nfs/dbraw/zinc/54/84/52/212548452.db2.gz	NSZKHEYZLNPIEJ-UHFFFAOYSA-N	0	0	339.308	-0.829	1	0		EBAFRN
CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@@H]1O	ZINC000026744232	212533272	/nfs/dbraw/zinc/53/32/72/212533272.db2.gz	VSVWKWKNITTWCO-PKZYVASSSA-N	0	0	341.360	-0.067	1	0		EBAFRN
C[C@H]1O[C@@H](n2cnc3c2nc(O[C@H]2CCOC2)nc3N)[C@H](O)[C@@H]1O	ZINC000073222611	216366955	/nfs/dbraw/zinc/36/69/55/216366955.db2.gz	FQWQSWSGNVKUCC-ACRKESDDSA-N	0	0	337.336	-0.785	1	0		EBAFRN
CC1(C)C(=O)[C@@]2(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC[C@@H]1C2	ZINC000014452720	571708724	/nfs/dbraw/zinc/70/87/24/571708724.db2.gz	WERYFGDRRGZFRG-STVWHYINSA-N	0	0	330.377	-0.802	1	0	endogenous,in-man	EBAFRN
C[C@H](C/C=C/C(C)(C)O)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120784	571732141	/nfs/dbraw/zinc/73/21/41/571732141.db2.gz	ZCDKJIRLFSPIQI-CMHJVGMZSA-N	0	0	334.409	-0.454	1	0	endogenous,in-man	EBAFRN
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617805	571796626	/nfs/dbraw/zinc/79/66/26/571796626.db2.gz	FNGTUNXVLUYBPN-NEPJUHHUSA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(N)cc1	ZINC000100834850	219108912	/nfs/dbraw/zinc/10/89/12/219108912.db2.gz	BKCXBMXTXLGZCV-JYRVWZFOSA-N	0	0	349.419	-0.999	1	0		EBAFRN
O=c1[nH]c(=O)n([C@@H]2C=C[C@@H](CO)O2)cc1[124I]	ZINC000101104417	219115724	/nfs/dbraw/zinc/11/57/24/219115724.db2.gz	NMXNXIYEWKFGMD-MWAOKZBTSA-N	0	0	333.087	-0.413	1	0		EBAFRN
Cc1ccc(CNS(=O)(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	ZINC000004339433	210174149	/nfs/dbraw/zinc/17/41/49/210174149.db2.gz	PEUHJIGXQYBZNM-UHFFFAOYSA-N	0	0	338.389	-0.547	3	0		EBAFRN
O=c1[nH]c(=O)c(Cl)c(CSc2nc(=O)n3nccc3[nH]2)[nH]1	ZINC000103288884	219284277	/nfs/dbraw/zinc/28/42/77/219284277.db2.gz	NFCVAYZBEVADLQ-UHFFFAOYSA-N	0	0	326.725	-0.260	1	0		EBAFRN
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc1c(F)c(F)c(F)c(F)c1F	ZINC000038422106	213209027	/nfs/dbraw/zinc/20/90/27/213209027.db2.gz	VYPGXPLGHYHIRV-PLSZNQMNSA-N	0	0	343.248	-0.359	1	0		EBAFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](CO)[C@@H]2O)cc1I	ZINC000029483602	212669442	/nfs/dbraw/zinc/66/94/42/212669442.db2.gz	RFKMIUSUPGQQDO-QXRNQMCJSA-N	0	0	338.101	-0.945	1	0		EBAFRN
O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCOCC1	ZINC000000218170	209491969	/nfs/dbraw/zinc/49/19/69/209491969.db2.gz	SGBAWYMDLFQVJN-UHFFFAOYSA-N	0	0	347.437	-0.866	3	0		EBAFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(C(N)=O)c3)[C@H](C)[C@H]12	ZINC000026290361	212513750	/nfs/dbraw/zinc/51/37/50/212513750.db2.gz	XFERKKRSAVPAIW-HIAZDOBYSA-O	0	0	346.363	-0.731	1	0		EBAFRN
Cn1c(SCCN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000019289668	212011646	/nfs/dbraw/zinc/01/16/46/212011646.db2.gz	XMNXQDVUEXECOD-UHFFFAOYSA-N	0	0	339.421	-0.605	3	0		EBAFRN
CC(C)(O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC=C(CO)CC1	ZINC000014588797	571713814	/nfs/dbraw/zinc/71/38/14/571713814.db2.gz	JLDWWSSQBYGULG-RUDNTAQLSA-N	0	0	332.393	-0.700	1	0	endogenous,in-man	EBAFRN
C/C(=C/C=C\C[C@@H](C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO	ZINC000015120364	574413789	/nfs/dbraw/zinc/41/37/89/574413789.db2.gz	BMZXRCYRAQEICG-MASZSSAPSA-N	0	0	332.393	-0.676	1	0	endogenous,in-man	EBAFRN
CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(C(=O)[O-])O[C@@H]1C(=O)N1[C@@H](C)CC[C@@H]1C	ZINC000027883925	581098703	/nfs/dbraw/zinc/09/87/03/581098703.db2.gz	PHYBFKLXQMCMNU-RSOVMYGHSA-N	0	0	325.365	-0.415	1	0		EBAFRN
CC(C)=CCOc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049918288	214035409	/nfs/dbraw/zinc/03/54/09/214035409.db2.gz	ZBJAAZQEBAXCHH-SDBHATRESA-N	0	0	336.348	-0.217	1	0		EBAFRN
CC(=O)c1cc(S(C)(=O)=O)cc(NC(=O)c2nnn[n-]2)c1[O-]	ZINC000100935054	219111591	/nfs/dbraw/zinc/11/15/91/219111591.db2.gz	YKHSDXDQTBUKDT-UHFFFAOYSA-N	0	0	325.306	-0.236	1	0		EBAFRN
N[C@@H]1NC(=O)C(=C2CCNC(=O)c3[nH]cc(Br)c32)N1	ZINC000101693019	219156986	/nfs/dbraw/zinc/15/69/86/219156986.db2.gz	IMEGXEIERXOCFE-ZPMKCOPCSA-N	0	0	326.154	-0.417	1	0		EBAFRN
CC(C)(C)OC(=O)N1[C@H](CO)C[C@@H](O)[C@@H]1n1ccc(N)nc1=O	ZINC000040879376	213397618	/nfs/dbraw/zinc/39/76/18/213397618.db2.gz	HYOFDOWWGVTWRS-IQJOONFLSA-N	0	0	326.353	-0.313	1	0		EBAFRN
CCOC(=O)Cn1sc(=O)n(CC(=O)N2CCCCC2)c1=O	ZINC000040861343	213394466	/nfs/dbraw/zinc/39/44/66/213394466.db2.gz	BIRUZCSCWWYKGT-UHFFFAOYSA-N	0	0	329.378	-0.353	1	0		EBAFRN
Cn1c2ncn(CCC(=O)N3CCCCCC3=O)c2c(=O)n(C)c1=O	ZINC000040836303	213392005	/nfs/dbraw/zinc/39/20/05/213392005.db2.gz	MRAQDWIFRLRPSO-UHFFFAOYSA-N	0	0	347.375	-0.247	1	0		EBAFRN
Cn1c2ncn(CC(=O)N3CCCCCC3=O)c2c(=O)n(C)c1=O	ZINC000040836301	213391099	/nfs/dbraw/zinc/39/10/99/213391099.db2.gz	WZKLTBJIUWZDQS-UHFFFAOYSA-N	0	0	333.348	-0.637	1	0		EBAFRN
C[NH+](C)C[C@H](Cn1cnc2c1ncnc2N)OC[P@@](=O)([O-])O	ZINC000040476770	213312584	/nfs/dbraw/zinc/31/25/84/213312584.db2.gz	YLEYZLIGAVKNLJ-MRVPVSSYSA-N	0	0	330.285	-0.510	1	0		EBAFRN
Nc1nc(Br)nc2ncn([C@@H]3C[C@H](O)[C@@H](CO)O3)c21	ZINC000031871746	212755316	/nfs/dbraw/zinc/75/53/16/212755316.db2.gz	JCSRFERGDSOOHT-JKUQZMGJSA-N	0	0	330.142	-0.188	1	0		EBAFRN
O=C(COc1ccc2c(c1)OCO2)N1CCNC[C@@H]1C(=O)NC1CC1	ZINC000072163408	216051995	/nfs/dbraw/zinc/05/19/95/216051995.db2.gz	GGFLXLXDBWIVQQ-CYBMUJFWSA-N	0	0	347.371	-0.127	1	0		EBAFRN
COC(=O)[C@@H](Cc1ccccc1)N1C[C@@H](O)[C@@H](OC)O[C@H](CO)C1	ZINC000072180481	216066618	/nfs/dbraw/zinc/06/66/18/216066618.db2.gz	VUPPZBNLVMSGCW-HWMZRRJGSA-N	0	0	339.388	-0.203	1	0		EBAFRN
O=C1CC[C@@H](N2S(=O)(=O)c3ccccc3S2(=O)=O)C(=O)N1	ZINC000072177028	216066412	/nfs/dbraw/zinc/06/64/12/216066412.db2.gz	YGLHKSHEVWFAPS-SSDOTTSWSA-N	0	0	330.343	-0.815	1	0		EBAFRN
C[C@@H]1O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000028764108	212634700	/nfs/dbraw/zinc/63/47/00/212634700.db2.gz	RKHFCCCZHCGREZ-CDDJKKQXSA-N	0	0	325.339	-0.786	1	0		EBAFRN
CC(=O)N[C@H]1[C@H]([C@H]2CCCCO2)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]	ZINC000013487809	211566459	/nfs/dbraw/zinc/56/64/59/211566459.db2.gz	WABCMRBNGVMEOI-SPFNVWMYSA-N	0	0	326.353	-0.721	1	0		EBAFRN
C[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000118455851	221151478	/nfs/dbraw/zinc/15/14/78/221151478.db2.gz	GUVUYJRNOZXTJV-PRMYIZFSSA-N	0	0	338.101	-0.191	1	0		EBAFRN
C/C=C/c1ccc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000095911959	560055053	/nfs/dbraw/zinc/05/50/53/560055053.db2.gz	XEKKPJUFIFGIJW-BSULOXNCSA-N	0	0	326.345	-0.093	1	0	biogenic,in-vitro	EBAFRN
N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617806	571796716	/nfs/dbraw/zinc/79/67/16/571796716.db2.gz	FNGTUNXVLUYBPN-VXGBXAGGSA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
COc1ccc([C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]2C)cc1	ZINC000059151591	214613095	/nfs/dbraw/zinc/61/30/95/214613095.db2.gz	USUWYXHMWYBKFQ-VKUPVEMESA-N	0	0	326.345	-0.021	1	0		EBAFRN
Cn1c2ccccc2c([O-])c(C(=O)NCC[NH2+]CCNCC[NH3+])c1=O	ZINC000101392794	219126143	/nfs/dbraw/zinc/12/61/43/219126143.db2.gz	KVYYZNYNSCMRTP-UHFFFAOYSA-N	0	0	347.419	-0.888	1	0		EBAFRN
[O-][n+]1nc(NCCCN2CCOCC2)[n+]([O-])c2cc3c(cc21)CCO3	ZINC000101635092	219149759	/nfs/dbraw/zinc/14/97/59/219149759.db2.gz	OTYGBTMNMZVDKR-UHFFFAOYSA-N	0	0	347.375	-0.429	1	0		EBAFRN
O=c1[nH]cnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103249460	219275398	/nfs/dbraw/zinc/27/53/98/219275398.db2.gz	PUFZLFOWXIWZCZ-SDBHATRESA-N	0	0	333.300	-0.404	1	0		EBAFRN
NS(=O)(=O)c1cnccc1Oc1ccncc1S(N)(=O)=O	ZINC000072115021	216011423	/nfs/dbraw/zinc/01/14/23/216011423.db2.gz	RMVQUKCNSIGGPN-UHFFFAOYSA-N	0	0	330.347	-0.436	1	0		EBAFRN
O=C(COc1ccc2c(c1)OCO2)N1CCNC[C@H]1C(=O)NC1CC1	ZINC000072163409	216051451	/nfs/dbraw/zinc/05/14/51/216051451.db2.gz	GGFLXLXDBWIVQQ-ZDUSSCGKSA-N	0	0	347.371	-0.127	1	0		EBAFRN
COC(=O)[C@H](Cc1ccc(OC)c(O)c1)NC(=O)[C@@H]([NH3+])CC(=O)[O-]	ZINC000027417554	212556343	/nfs/dbraw/zinc/55/63/43/212556343.db2.gz	WKNTWZRAICRXLK-UWVGGRQHSA-N	0	0	340.332	-0.597	1	0		EBAFRN
O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CCOCC1	ZINC000000211170	375867731	/nfs/dbraw/zinc/86/77/31/375867731.db2.gz	NAPMICWBQZNENL-UHFFFAOYSA-N	0	0	344.371	-0.238	1	0		EBAFRN
CCOC(=O)C1=C(C)C2[C@H]3C(=O)NC(=O)[C@@H]3C1(C)[C@H]1C(=O)NC(=O)[C@H]12	ZINC000005824076	210544319	/nfs/dbraw/zinc/54/43/19/210544319.db2.gz	DQHZYZKPZAYQIF-LKMVMKDQSA-N	0	0	346.339	-0.707	1	0		EBAFRN
COC(=O)[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)O[C@@H]1CCC[C@@H](C)C1	ZINC000169296943	533316799	/nfs/dbraw/zinc/31/67/99/533316799.db2.gz	AJTZXNGGSRWXEJ-SVDPJWKOSA-N	0	0	344.364	-0.432	1	0		EBAFRN
COc1cc(OC)c([C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)c1	ZINC000169299096	226238126	/nfs/dbraw/zinc/23/81/26/226238126.db2.gz	LRAFWJRAEFYZRU-DVLUHMITSA-N	0	0	330.333	-0.773	1	0		EBAFRN
CC(C)c1ccc(CO)cc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014485559	571709290	/nfs/dbraw/zinc/70/92/90/571709290.db2.gz	IILRAPUPZQMHJL-OTJKEOIZSA-N	0	0	328.361	-0.519	1	0	endogenous,in-man	EBAFRN
CC(C)(O)C1CCC(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588482	571713314	/nfs/dbraw/zinc/71/33/14/571713314.db2.gz	IJJKRFDBPRPLQQ-GERKNZPNSA-N	0	0	334.409	-0.620	1	0	endogenous,in-man	EBAFRN
CC(C)(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC=C(CO)CC1	ZINC000014588794	571713733	/nfs/dbraw/zinc/71/37/33/571713733.db2.gz	JLDWWSSQBYGULG-SAAWNECCSA-N	0	0	332.393	-0.700	1	0	endogenous,in-man	EBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C/Br)[C@@H](O)[C@H]1O	ZINC000013738877	581100379	/nfs/dbraw/zinc/10/03/79/581100379.db2.gz	RRMXWUNPEUYSHV-AFDMUZHHSA-N	0	0	342.153	-0.064	1	0		EBAFRN
CC1=C[C@H](O)[C@H](C(C)C)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000036433604	290950544	/nfs/dbraw/zinc/95/05/44/290950544.db2.gz	MJSBJGMRWXOXGY-ZZYRQQOISA-N	0	0	332.393	-0.845	1	0	biogenic,in-vitro	EBAFRN
CCSc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000039158200	213231873	/nfs/dbraw/zinc/23/18/73/213231873.db2.gz	CZRZPNNAKQLGLZ-IOSLPCCCSA-N	0	0	327.366	-0.868	1	0		EBAFRN
CCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@@H](O)[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000011679447	211233159	/nfs/dbraw/zinc/23/31/59/211233159.db2.gz	XRQDFNLINLXZLB-YYHQMBLXSA-N	0	0	328.413	-0.139	1	0		EBAFRN
Cc1c(=O)[nH]c(=O)n(COCCO)c1I	ZINC000006520125	210646524	/nfs/dbraw/zinc/64/65/24/210646524.db2.gz	HFOKXLMPRKUYIZ-UHFFFAOYSA-N	0	0	326.090	-0.584	1	0		EBAFRN
CC1=CC[C@](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)(C(C)C)C[C@H]1O	ZINC000100782842	571838584	/nfs/dbraw/zinc/83/85/84/571838584.db2.gz	HLDKDYHDZWXFNX-BXBLUMELSA-N	0	0	332.393	-0.701	1	0	endogenous,in-man	EBAFRN
COC(=O)/C=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000014504985	574413464	/nfs/dbraw/zinc/41/34/64/574413464.db2.gz	KPYQJVYNSWDFQU-FYNUAEERSA-N	0	0	340.328	-0.949	1	0	endogenous,in-man	EBAFRN
CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000058592352	214598029	/nfs/dbraw/zinc/59/80/29/214598029.db2.gz	UTXILSIZACMFDH-QWRGUYRKSA-N	0	0	329.401	-0.630	1	0		EBAFRN
COc1ccc2c(c1)[n+]([O-])c(NCCCN1CCOCC1)n[n+]2[O-]	ZINC000101100589	219116519	/nfs/dbraw/zinc/11/65/19/219116519.db2.gz	CNXBCFXTGWTIQO-UHFFFAOYSA-N	0	0	335.364	-0.356	1	0		EBAFRN
CCC(CC)C(=O)N1N=C(C(=O)[O-])C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O	ZINC000003941203	210093466	/nfs/dbraw/zinc/09/34/66/210093466.db2.gz	MGGCSOSTPBUNLV-ONGXEEELSA-N	0	0	340.384	-0.591	1	0		EBAFRN
CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]3[C@@H]2O1	ZINC000003831557	210077846	/nfs/dbraw/zinc/07/78/46/210077846.db2.gz	KJADKKWYZYXHBB-HNBLOZHYSA-N	0	0	339.366	-0.395	1	0	in-vitro	EBAFRN
CC(=O)O[C@@H]1CO[C@@H](SCC(N)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000040934042	213401158	/nfs/dbraw/zinc/40/11/58/213401158.db2.gz	PLSZOXAUQRSDSI-XEZLXBQYSA-N	0	0	349.361	-0.644	1	0		EBAFRN
Cc1cn([C@H]2[C@H](O)C[C@@H](CO)N2C(=O)OC(C)(C)C)c(=O)[nH]c1=O	ZINC000040878819	213396463	/nfs/dbraw/zinc/39/64/63/213396463.db2.gz	VVTVANNZRAKRHQ-HOSYDEDBSA-N	0	0	341.364	-0.294	1	0		EBAFRN
Cn1c2ncn(CCCC(=O)N3CCCC3=O)c2c(=O)n(C)c1=O	ZINC000040848230	213393059	/nfs/dbraw/zinc/39/30/59/213393059.db2.gz	AGPUOYMOXLAJAE-UHFFFAOYSA-N	0	0	333.348	-0.637	1	0		EBAFRN
CC(=O)O[C@@H]1C[C@@](C)(O)[C@]2(O)C=C[C@H](O)[C@@]2(C)[C@@H]2OC(=O)[C@@H](C)[C@@H]21	ZINC000095909198	290949118	/nfs/dbraw/zinc/94/91/18/290949118.db2.gz	OPRXYCSDSGOXEZ-RCRRSPMWSA-N	0	0	340.372	-0.081	1	0	biogenic,in-vitro	EBAFRN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](/C=C\Br)[C@H](O)[C@@H]1O	ZINC000040584366	213353530	/nfs/dbraw/zinc/35/35/30/213353530.db2.gz	RRMXWUNPEUYSHV-GQZLTPILSA-N	0	0	342.153	-0.064	1	0		EBAFRN
Cc1csc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)n1	ZINC000033814856	212964702	/nfs/dbraw/zinc/96/47/02/212964702.db2.gz	UEVROUDNJQKVJJ-IVZWLZJFSA-N	0	0	325.346	-0.391	1	0		EBAFRN
COC(=O)CNC(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1	ZINC000015951882	211872212	/nfs/dbraw/zinc/87/22/12/211872212.db2.gz	WFWYNFYKNBQDCD-UHFFFAOYSA-N	0	0	330.366	-0.900	3	0		EBAFRN
CCOC(=O)N1CCN(c2c(=O)c(=O)c2N2CCN(C)CC2)CC1	ZINC000005068791	210381067	/nfs/dbraw/zinc/38/10/67/210381067.db2.gz	PYRRPHVZZYAGNV-UHFFFAOYSA-N	0	0	336.392	-0.687	1	0		EBAFRN
CC(=O)O[C@@H]1[C@@H](C)O[C@H](n2cc(F)c(N)nc2=O)[C@@H]1OC(C)=O	ZINC000071606636	278221251	/nfs/dbraw/zinc/22/12/51/278221251.db2.gz	NWJBWNIUGNXJGO-QOGSGZTCSA-N	0	0	329.284	-0.255	1	0	in-vitro	EBAFRN
CC(C)=CCNc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000001760946	517405752	/nfs/dbraw/zinc/40/57/52/517405752.db2.gz	XUAVLXATQAUGDR-IDTAVKCVSA-N	0	0	336.352	-0.789	1	0		EBAFRN
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000013514845	571703089	/nfs/dbraw/zinc/70/30/89/571703089.db2.gz	FNGTUNXVLUYBPN-RYUDHWBXSA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
CC(C)[C@]1(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC=C(CO)CC1	ZINC000014588770	571713683	/nfs/dbraw/zinc/71/36/83/571713683.db2.gz	WBDMFFSFFQSHFV-XFHWEBQZSA-N	0	0	332.393	-0.700	1	0	endogenous,in-man	EBAFRN
C[C@H](C/C=C/C(C)(C)O)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120782	571732117	/nfs/dbraw/zinc/73/21/17/571732117.db2.gz	ZCDKJIRLFSPIQI-LNWLTMPISA-N	0	0	334.409	-0.454	1	0	endogenous,in-man	EBAFRN
N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000095617804	574417032	/nfs/dbraw/zinc/41/70/32/574417032.db2.gz	FNGTUNXVLUYBPN-NWDGAFQWSA-N	0	0	332.360	-0.127	1	0	endogenous,in-man	EBAFRN
CC1(C)OC[C@@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OS(N)(=O)=O)O1	ZINC000026288154	581091419	/nfs/dbraw/zinc/09/14/19/581091419.db2.gz	NEFHIYCLJNJIDP-RXKWGBCNSA-N	0	0	339.366	-0.397	1	0		EBAFRN