smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCC1CCCC1	ZINC000049015770	213976038	/nfs/dbraw/zinc/97/60/38/213976038.db2.gz	QGIVPWCRXPBVEB-MMTVNHQJSA-N	0	0	349.387	-0.475	1	30		EBEFRN
COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1	ZINC000003821511	210076167	/nfs/dbraw/zinc/07/61/67/210076167.db2.gz	DRWHINQPSIPRHF-LLVKDONJSA-N	0	0	343.361	-0.621	1	30		EBEFRN
C=C(Br)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000038822215	213226493	/nfs/dbraw/zinc/22/64/93/213226493.db2.gz	XPTQBXLJIXSPNF-PRKAOEEVSA-N	0	0	342.153	-0.064	1	30		EBEFRN
Cc1cc(O)c2c(c1)O[C@@]1(C(=O)NCCO)C(=CC=C[C@H]1O)C2=O	ZINC000026579015	202145131	/nfs/dbraw/zinc/14/51/31/202145131.db2.gz	SRLBYYFTPDTTRA-DYVFJYSZSA-N	0	0	331.324	-0.020	1	30		EBEFRN
COc1ccc(S(=O)(=O)N2CCN(C)C[C@@H]2C(=O)NO)cc1	ZINC000027211403	202152865	/nfs/dbraw/zinc/15/28/65/202152865.db2.gz	GTRBSPVJGOLISO-GFCCVEGCSA-N	0	0	329.378	-0.495	1	30		EBEFRN
CCCCNC(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029561131	202189074	/nfs/dbraw/zinc/18/90/74/202189074.db2.gz	CZQQUKGUPURDFC-FIQHERPVSA-N	0	0	341.412	-0.840	1	30		EBEFRN
C=C(C)[C@@H]1Cc2c1c(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)ccc2O	ZINC000034649357	212978781	/nfs/dbraw/zinc/97/87/81/212978781.db2.gz	GGUZNZRSHSGSBH-LMHHOYJJSA-N	0	0	338.356	-0.213	1	30		EBEFRN
CN1C(=O)C(=CNNS(=O)(=O)c2ccccc2)C(=O)N(C)C1=O	ZINC000103238329	204069690	/nfs/dbraw/zinc/06/96/90/204069690.db2.gz	JENZITSAIHQLEW-RIYZIHGNSA-N	0	0	338.345	-0.383	1	30		EBEFRN
CC(=O)O[C@H]1C[C@]2(CO)[C@H](C=C1C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014692828	560100779	/nfs/dbraw/zinc/10/07/79/560100779.db2.gz	JEDSAONQRSEAMA-GLKGHGLZSA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000014692817	560100836	/nfs/dbraw/zinc/10/08/36/560100836.db2.gz	CSYVMZMEBKUDRQ-OBSDTRHMSA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
CC1=CC(=O)CC(C)(C)[C@H]1CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014492173	571709978	/nfs/dbraw/zinc/70/99/78/571709978.db2.gz	FOONTNRMWNJWCL-SAAWNECCSA-N	0	0	330.377	-0.636	1	30	endogenous,in-man	EBEFRN
CC/C=C/CC1=C(C)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1=O	ZINC000100776765	571822410	/nfs/dbraw/zinc/82/24/10/571822410.db2.gz	NGPYRFLYLKLRDH-ZCEGZGIOSA-N	0	0	342.388	-0.183	1	30	endogenous,in-man	EBEFRN
C=C[C@@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000200967709	574049076	/nfs/dbraw/zinc/04/90/76/574049076.db2.gz	WEHZDNHJZBEGME-AKNZIFNGSA-N	0	0	332.393	-0.534	1	30	endogenous,in-man	EBEFRN
C#CCNC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H]2N[C@@H]32)C1=O	ZINC000100805877	219107187	/nfs/dbraw/zinc/10/71/87/219107187.db2.gz	XWVJVCMIBNRQIX-BXKDBHETSA-N	0	0	340.339	-0.014	1	30		EBEFRN
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCC2	ZINC000017259122	201989303	/nfs/dbraw/zinc/98/93/03/201989303.db2.gz	MGQJPZMYRGPJRK-NDKCEZKHSA-N	0	0	338.385	-0.450	1	30		EBEFRN
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1	ZINC000035051490	290949033	/nfs/dbraw/zinc/94/90/33/290949033.db2.gz	VADSVXSGIFBZLI-LJIZCISZSA-N	0	0	326.345	-0.398	1	30	biogenic,in-vitro	EBEFRN
C[C@@H](Cn1cnc2c1ncnc2NC(N)=[NH2+])OC[P@@](=O)([O-])O	ZINC000029123773	202181964	/nfs/dbraw/zinc/18/19/64/202181964.db2.gz	BNPZUOBHVLFDIJ-LURJTMIESA-N	0	0	329.257	-0.729	1	30		EBEFRN
C=C[C@@](O)(CCC=C(C)C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014593923	571714797	/nfs/dbraw/zinc/71/47/97/571714797.db2.gz	GYQYEMLFBFQXSW-RCZWDNKTSA-N	0	0	332.393	-0.534	1	30	endogenous,in-man	EBEFRN
C=C[C@@](C)(O)CCC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000039049991	290949028	/nfs/dbraw/zinc/94/90/28/290949028.db2.gz	BTUZVFURXAOVBC-HQHBRHBDSA-N	0	0	334.409	-0.454	1	30	biogenic,in-vitro	EBEFRN
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014692834	290949113	/nfs/dbraw/zinc/94/91/13/290949113.db2.gz	FCLYQYOJLQDQNA-ITXWAXTISA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
CCCN(C)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029562756	202189029	/nfs/dbraw/zinc/18/90/29/202189029.db2.gz	VEEJNUWEPJMSAO-BJDJZHNGSA-N	0	0	341.412	-0.888	1	30		EBEFRN
CSc1c(C#N)c2c(nc(N)[nH]c2=O)n1COC(CO)CO	ZINC000005889995	201362048	/nfs/dbraw/zinc/36/20/48/201362048.db2.gz	IAASBKRMKWEJDD-UHFFFAOYSA-N	0	0	325.350	-0.772	1	30		EBEFRN
CC(=O)O[C@H]1C[C@]2(C)[C@]3(CO3)[C@H]1O[C@@H]1CC(C)C(=O)C(=O)[C@@]12CO	ZINC000005439061	201650651	/nfs/dbraw/zinc/65/06/51/201650651.db2.gz	ADFIQZBYNGPCGY-TWTKIZESSA-N	0	0	338.356	-0.267	1	30	in-man	EBEFRN
COC(=O)[C@H](N)CCCNC(N)=NS(=O)(=O)c1ccc(C)cc1	ZINC000013533364	560218848	/nfs/dbraw/zinc/21/88/48/560218848.db2.gz	GIGVCLWIEMFWBF-GFCCVEGCSA-N	0	0	342.421	-0.131	3	30	in-vitro	EBEFRN
CC1=CC(=O)CC(C)(C)[C@H]1CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014492168	571709898	/nfs/dbraw/zinc/70/98/98/571709898.db2.gz	FOONTNRMWNJWCL-JRULLXGZSA-N	0	0	330.377	-0.636	1	30	endogenous,in-man	EBEFRN
C=C[C@@](C)(CCC(=O)C(=C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014448153	571707366	/nfs/dbraw/zinc/70/73/66/571707366.db2.gz	NERFSSPHKJBXKV-XFHWEBQZSA-N	0	0	330.377	-0.327	1	30	endogenous,in-man	EBEFRN
CC1=C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@]2(C(C)C)O[C@@H]2C1	ZINC000015169558	571734617	/nfs/dbraw/zinc/73/46/17/571734617.db2.gz	BMTDVVBLRDGOJT-FFZJNXSMSA-N	0	0	330.377	-0.685	1	30	endogenous,in-man	EBEFRN
CCN(CC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013975781	201921848	/nfs/dbraw/zinc/92/18/48/201921848.db2.gz	DIDDIVYLQNFPKN-FIQHERPVSA-N	0	0	341.412	-0.888	1	30		EBEFRN
CO[C@]1(C)O[C@H]2C(=O)C(COC(C)=O)=C[C@@H](O)[C@@H]2O[C@@]1(C)OC	ZINC000073158590	203258189	/nfs/dbraw/zinc/25/81/89/203258189.db2.gz	AFUYITFFCLEQCI-BGNCJLHMSA-N	0	0	330.333	-0.071	1	30		EBEFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@H](CCC[C@@H]3OCCNC=[NH2+])[C@H]12	ZINC000026150251	202139158	/nfs/dbraw/zinc/13/91/58/202139158.db2.gz	NMRXROCINOKASO-VFZGUZRASA-N	0	0	337.376	-0.281	1	30		EBEFRN
C[C@H](Cn1cnc2ncnc(NC(N)=[NH2+])c21)OC[P@@](=O)([O-])O	ZINC000029123649	202181448	/nfs/dbraw/zinc/18/14/48/202181448.db2.gz	USBXDYZHJNKAFO-ZCFIWIBFSA-N	0	0	329.257	-0.729	1	30		EBEFRN
O=C(CC(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1)NO	ZINC000035276450	202294364	/nfs/dbraw/zinc/29/43/64/202294364.db2.gz	DYBVGNGMGMWQPU-UHFFFAOYSA-N	0	0	332.360	-0.163	1	30		EBEFRN
C=CCOCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	ZINC000028569710	212624965	/nfs/dbraw/zinc/62/49/65/212624965.db2.gz	NFSFMGKUTXNQOD-DGXTUMSLSA-N	0	0	334.409	-0.044	1	30		EBEFRN
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCC1CCCC1	ZINC000049015774	213976603	/nfs/dbraw/zinc/97/66/03/213976603.db2.gz	QGIVPWCRXPBVEB-DNNBLBMLSA-N	0	0	349.387	-0.475	1	30		EBEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405267	211369538	/nfs/dbraw/zinc/36/95/38/211369538.db2.gz	AHJRSKVOELIMOX-RVXWVPLUSA-N	0	0	347.375	-0.438	1	30		EBEFRN
CC(=O)O[C@@H]1C[C@]2(CO)[C@H](C=C1C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014692827	560100800	/nfs/dbraw/zinc/10/08/00/560100800.db2.gz	JEDSAONQRSEAMA-PNSVTYJHSA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
C=C[C@@](C)(CCC(=O)C(=C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014448156	571708057	/nfs/dbraw/zinc/70/80/57/571708057.db2.gz	NERFSSPHKJBXKV-FBRBKTQXSA-N	0	0	330.377	-0.327	1	30	endogenous,in-man	EBEFRN
C=C[C@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120326	571731848	/nfs/dbraw/zinc/73/18/48/571731848.db2.gz	WEHZDNHJZBEGME-YMLLTBGQSA-N	0	0	332.393	-0.534	1	30	endogenous,in-man	EBEFRN
CCC(CC)[C@H](NC(C)=O)[C@H]1[C@H](NC(N)=[NH2+])C[C@H](C(=O)[O-])[C@@H]1O	ZINC000006655357	581097091	/nfs/dbraw/zinc/09/70/91/581097091.db2.gz	XRQDFNLINLXZLB-QWQWKMKNSA-N	0	0	328.413	-0.349	1	30	world	EBEFRN
N#Cc1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#Cc1ccccc1	ZINC000049785267	214032836	/nfs/dbraw/zinc/03/28/36/214032836.db2.gz	XVNNDVBTMXUVGI-VQHPVUNQSA-N	0	0	325.324	-0.234	1	30		EBEFRN
C=C(C)[C@]1(C)CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C1	ZINC000095913497	290948674	/nfs/dbraw/zinc/94/86/74/290948674.db2.gz	VFBKKNUSDRGGNF-OPOKVYTHSA-N	0	0	346.420	-0.311	1	30	biogenic,in-vitro	EBEFRN
CC1=C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]2(C(C)C)O[C@H]2C1	ZINC000036433523	290950516	/nfs/dbraw/zinc/95/05/16/290950516.db2.gz	BMTDVVBLRDGOJT-ROBKQQOBSA-N	0	0	330.377	-0.685	1	30	biogenic,in-vitro	EBEFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccc(F)cc1	ZINC000017215929	211960035	/nfs/dbraw/zinc/96/00/35/211960035.db2.gz	FNGINWUFVMAGTI-RRFJBIMHSA-N	0	0	346.314	-0.284	1	30		EBEFRN
CCN(CC)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560226	581098279	/nfs/dbraw/zinc/09/82/79/581098279.db2.gz	DIDDIVYLQNFPKN-RHYQMDGZSA-N	0	0	341.412	-0.888	1	30		EBEFRN
N#Cc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#Cc1ccccc1	ZINC000049785268	214032498	/nfs/dbraw/zinc/03/24/98/214032498.db2.gz	XVNNDVBTMXUVGI-QBPKDAKJSA-N	0	0	325.324	-0.234	1	30		EBEFRN
C=C(C)[C@H]1CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1	ZINC000095911985	290948715	/nfs/dbraw/zinc/94/87/15/290948715.db2.gz	FOPFIQVPEVWICE-BLBJQRJWSA-N	0	0	330.377	-0.924	1	30	biogenic,in-vitro	EBEFRN
CC(=O)OC[C@]12C[C@@H](O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014692831	290949130	/nfs/dbraw/zinc/94/91/30/290949130.db2.gz	FCLYQYOJLQDQNA-YIRYDISDSA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
CCCCNC(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029561128	202189246	/nfs/dbraw/zinc/18/92/46/202189246.db2.gz	CZQQUKGUPURDFC-BJDJZHNGSA-N	0	0	341.412	-0.840	1	30		EBEFRN
CC(=O)N[C@@H](C(=O)N(C)C(C)C)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029564897	202189271	/nfs/dbraw/zinc/18/92/71/202189271.db2.gz	ILJAJFVNMDWBMX-FIQHERPVSA-N	0	0	341.412	-0.889	1	30		EBEFRN
C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+]([O-])c(C#N)c(N)[n+]2[O-]	ZINC000100759042	203997897	/nfs/dbraw/zinc/99/78/97/203997897.db2.gz	VHQPIBFMRNHYNO-QGMBQPNBSA-N	0	0	343.372	-0.456	1	30		EBEFRN
CN1CCN(C(=O)C(=NNc2ccc(C(N)=O)cc2)C(N)=S)CC1	ZINC000025177287	379166210	/nfs/dbraw/zinc/16/62/10/379166210.db2.gz	LMGJMWVHJWXGSB-XDHOZWIPSA-N	0	0	348.432	-0.387	2	30		EBEFRN
CC(=O)O[C@H]1C[C@@]2(CO)[C@H](C=C1C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014692825	560100786	/nfs/dbraw/zinc/10/07/86/560100786.db2.gz	JEDSAONQRSEAMA-ITXWAXTISA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
C=C(C)[C@H]1CC=C(C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588346	571713340	/nfs/dbraw/zinc/71/33/40/571713340.db2.gz	CDSQRAACZGXZNE-VILJTGTESA-N	0	0	328.361	-0.368	1	30	endogenous,in-man	EBEFRN
C=C(Br)[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049785956	214033024	/nfs/dbraw/zinc/03/30/24/214033024.db2.gz	XPTQBXLJIXSPNF-RFOGZPIASA-N	0	0	342.153	-0.064	1	30		EBEFRN
CC(=O)OC[C@@]12C[C@H](O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014692833	290949031	/nfs/dbraw/zinc/94/90/31/290949031.db2.gz	FCLYQYOJLQDQNA-GLKGHGLZSA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
CC(=O)OC[C@]12C(=O)C(=O)C(C)C[C@@H]1O[C@@H]1[C@@H](O)C[C@@]2(C)[C@@]12CO2	ZINC000014692979	290949110	/nfs/dbraw/zinc/94/91/10/290949110.db2.gz	IDGRYIRJIFKTAN-JUEBQJQBSA-N	0	0	338.356	-0.267	1	30	endogenous,in-man	EBEFRN
C=C(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CCC)C(=O)[C@]1(CO)CO1	ZINC000013914815	560220943	/nfs/dbraw/zinc/22/09/43/560220943.db2.gz	JVPIPRZCKOLWKU-MKBNYLNASA-N	0	0	342.392	-0.955	1	30	in-vitro	EBEFRN
C=C(C)[C@@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)C1	ZINC000014588368	571713410	/nfs/dbraw/zinc/71/34/10/571713410.db2.gz	FOPFIQVPEVWICE-QEBDXXCCSA-N	0	0	330.377	-0.924	1	30	endogenous,in-man	EBEFRN
CCN(CC)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000013560227	581098255	/nfs/dbraw/zinc/09/82/55/581098255.db2.gz	DIDDIVYLQNFPKN-NOOOWODRSA-N	0	0	341.412	-0.888	1	30		EBEFRN
C=C1C(=O)C(N2CC2)=C([C@@H](COC(N)=O)OCC)C(=O)C1N1CC1	ZINC000100836096	219108749	/nfs/dbraw/zinc/10/87/49/219108749.db2.gz	JVMGIWUSEDEFKS-SNVBAGLBSA-N	0	0	335.360	-0.202	1	30		EBEFRN
CC(=O)OC[C@@]12C(=O)C(=O)C(C)C[C@@H]1O[C@@H]1[C@@H](O)C[C@@]2(C)[C@@]12CO2	ZINC000014692977	290949125	/nfs/dbraw/zinc/94/91/25/290949125.db2.gz	IDGRYIRJIFKTAN-FWCLSFKNSA-N	0	0	338.356	-0.267	1	30	endogenous,in-man	EBEFRN
CCOC(=O)CCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl	ZINC000073170124	216360318	/nfs/dbraw/zinc/36/03/18/216360318.db2.gz	NFQYCEQPUQLDFT-UHFFFAOYSA-N	0	0	329.748	-0.509	1	30		EBEFRN
C=C1CO[C@@](O)([C@@H]2OCO[C@@H](C3CC(=O)NC(=O)C3)[C@@H]2O)[C@H]1C	ZINC000014696909	211753839	/nfs/dbraw/zinc/75/38/39/211753839.db2.gz	ULQATHQJWVNXEJ-RBCKRJOKSA-N	0	0	327.333	-0.947	1	30		EBEFRN
CC(=O)O[C@H]1C[C@]2(C)[C@]3(CO3)[C@H]1O[C@H]1CC(C)C(=O)C(=O)[C@@]12CO	ZINC000005439062	210463129	/nfs/dbraw/zinc/46/31/29/210463129.db2.gz	ADFIQZBYNGPCGY-LJPXVKRUSA-N	0	0	338.356	-0.267	1	30	in-man	EBEFRN
COC(=O)[C@@H](N)CCCNC(N)=NS(=O)(=O)c1ccc(C)cc1	ZINC000013533355	560218768	/nfs/dbraw/zinc/21/87/68/560218768.db2.gz	GIGVCLWIEMFWBF-LBPRGKRZSA-N	0	0	342.421	-0.131	3	30	in-vitro	EBEFRN
C=C(C)[C@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)C1	ZINC000014588369	571713346	/nfs/dbraw/zinc/71/33/46/571713346.db2.gz	FOPFIQVPEVWICE-VSUMKXCHSA-N	0	0	330.377	-0.924	1	30	endogenous,in-man	EBEFRN
C#CCNC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2N[C@H]32)C1=O	ZINC000100805876	219107273	/nfs/dbraw/zinc/10/72/73/219107273.db2.gz	XWVJVCMIBNRQIX-CABZTGNLSA-N	0	0	340.339	-0.014	1	30		EBEFRN
CC(=O)OC[C@]12C(=O)C(=O)C(C)C[C@@H]1O[C@@H]1[C@@H](O)C[C@@]2(C)[C@@]12CO2	ZINC000100257072	290949029	/nfs/dbraw/zinc/94/90/29/290949029.db2.gz	IDGRYIRJIFKTAN-PTAKFPNLSA-N	0	0	338.356	-0.267	1	30	endogenous,in-man	EBEFRN
CC(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000014692820	560100784	/nfs/dbraw/zinc/10/07/84/560100784.db2.gz	CSYVMZMEBKUDRQ-SOXJEUMASA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
C=C(CO)[C@@H]1CC[C@@H](C)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	ZINC000014588864	571713754	/nfs/dbraw/zinc/71/37/54/571713754.db2.gz	QWBJNLICFDXNJB-IEDXBWJGSA-N	0	0	332.393	-0.844	1	30	endogenous,in-man	EBEFRN
C=C1C(=O)C(N2CC2)=C([C@H](COC(N)=O)OCC)C(=O)C1N1CC1	ZINC000100836093	219108449	/nfs/dbraw/zinc/10/84/49/219108449.db2.gz	JVMGIWUSEDEFKS-JTQLQIEISA-N	0	0	335.360	-0.202	1	30		EBEFRN
CC(=O)OC[C@@]12C(=O)C(=O)C(C)C[C@@H]1O[C@@H]1[C@@H](O)C[C@@]2(C)[C@@]12CO2	ZINC000100257065	290949121	/nfs/dbraw/zinc/94/91/21/290949121.db2.gz	IDGRYIRJIFKTAN-VWYRKRMDSA-N	0	0	338.356	-0.267	1	30	endogenous,in-man	EBEFRN
C=C(C)[C@H]1CC=C(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000095914266	560055943	/nfs/dbraw/zinc/05/59/43/560055943.db2.gz	CDSQRAACZGXZNE-YPDLZZPGSA-N	0	0	328.361	-0.368	1	30	biogenic,in-vitro	EBEFRN
C=C(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CCC)C(=O)[C@@]1(CO)CO1	ZINC000003982124	560192962	/nfs/dbraw/zinc/19/29/62/560192962.db2.gz	JVPIPRZCKOLWKU-MQIPJXDCSA-N	0	0	342.392	-0.955	1	30	in-vitro	EBEFRN
C=C(C)[C@@H]1CC=C(C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588345	571713397	/nfs/dbraw/zinc/71/33/97/571713397.db2.gz	CDSQRAACZGXZNE-DEPLDTJFSA-N	0	0	328.361	-0.368	1	30	endogenous,in-man	EBEFRN
C=C[C@](C)(CCC(=O)C(=C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014448154	571707351	/nfs/dbraw/zinc/70/73/51/571707351.db2.gz	NERFSSPHKJBXKV-CIUQCDBWSA-N	0	0	330.377	-0.327	1	30	endogenous,in-man	EBEFRN
CC1=C[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@]2(C(C)C)O[C@H]2C1	ZINC000015169560	571734647	/nfs/dbraw/zinc/73/46/47/571734647.db2.gz	BMTDVVBLRDGOJT-JYGXICSKSA-N	0	0	330.377	-0.685	1	30	endogenous,in-man	EBEFRN
C=C[C@](C)(CC/C=C(\C)CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000040395647	213297980	/nfs/dbraw/zinc/29/79/80/213297980.db2.gz	NEZCMGYOACDFPH-ZQMBXQQMSA-N	0	0	332.393	-0.534	1	30		EBEFRN
CS(=O)(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1	ZINC000038842664	213228606	/nfs/dbraw/zinc/22/86/06/213228606.db2.gz	HDUFUUNXZSCLFG-LLVKDONJSA-N	0	0	347.466	-0.989	1	30		EBEFRN
COC(=O)[C@@]1(O)O[C@@H]2C[C@@]13C(=CC(=O)[C@@H]3C)[C@]1(C)COC(=O)[C@]21O	ZINC000032296353	212795032	/nfs/dbraw/zinc/79/50/32/212795032.db2.gz	RVLZTXZDKYFFMN-DYQQQXBFSA-N	0	0	338.312	-0.924	1	30		EBEFRN
CO[C@]1(C)O[C@H]2C(=O)C=C(COC(C)=O)[C@@H](O)[C@@H]2O[C@@]1(C)OC	ZINC000073157293	216358361	/nfs/dbraw/zinc/35/83/61/216358361.db2.gz	NZJAYJULJWPIIC-GZBLMMOJSA-N	0	0	330.333	-0.071	1	30		EBEFRN
C=C(C)[C@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)C1	ZINC000014588371	571713400	/nfs/dbraw/zinc/71/34/00/571713400.db2.gz	FOPFIQVPEVWICE-QPGUYKMCSA-N	0	0	330.377	-0.924	1	30	endogenous,in-man	EBEFRN
C=C(C)[C@@H]1CC=C(C(=O)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588347	571713404	/nfs/dbraw/zinc/71/34/04/571713404.db2.gz	CDSQRAACZGXZNE-PJOFYZRYSA-N	0	0	328.361	-0.368	1	30	endogenous,in-man	EBEFRN
CC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@@H](CCC(C)=O)C(N)=O	ZINC000049110116	213988356	/nfs/dbraw/zinc/98/83/56/213988356.db2.gz	FLMCBXKJGLSAIU-QRTLGDNMSA-N	0	0	331.438	-0.214	1	30		EBEFRN
C=CCSc1nc2c(ncnc2N)n1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003954410	210095160	/nfs/dbraw/zinc/09/51/60/210095160.db2.gz	ZATIFJKJPWWYAJ-WJOUQXRDSA-N	0	0	339.377	-0.702	1	30		EBEFRN
CC(=O)C1=C(N)C2=C3CCCN3[C@](O)(N3CCOCC3)[C@@H]2N=C1C	ZINC000103174989	219265775	/nfs/dbraw/zinc/26/57/75/219265775.db2.gz	CEAUWMWPQXDPBO-IAGOWNOFSA-N	0	0	332.404	-0.027	1	30		EBEFRN
Cc1ccc(C#Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1	ZINC000028873089	212640687	/nfs/dbraw/zinc/64/06/87/212640687.db2.gz	NMNMTOMOTWUMPL-ARFHVFGLSA-N	0	0	342.351	-0.114	1	30		EBEFRN
C=C1CO[C@](O)([C@@H]2OCO[C@H](C3CC(=O)NC(=O)C3)[C@H]2O)[C@H]1C	ZINC000256004538	244061912	/nfs/dbraw/zinc/06/19/12/244061912.db2.gz	ULQATHQJWVNXEJ-OSZIEDROSA-N	0	0	327.333	-0.947	1	30		EBEFRN
CC(=O)C[C@H]1[C@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(CCO)C2	ZINC000033716444	277956350	/nfs/dbraw/zinc/95/63/50/277956350.db2.gz	CMDSEGQYYUNTST-WCFLWFBJSA-N	0	0	327.293	-0.941	2	30		EBEFRN
CC1=C(C/C=C\CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)CC1	ZINC000034503910	560087192	/nfs/dbraw/zinc/08/71/92/560087192.db2.gz	GQQXMGOLSQFKPZ-ODWDTFMPSA-N	0	0	342.388	-0.181	1	30	biogenic,in-vitro	EBEFRN
CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000014692822	560100781	/nfs/dbraw/zinc/10/07/81/560100781.db2.gz	CSYVMZMEBKUDRQ-LUWNGEKUSA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
CO[C@@]1(C(=O)c2ccccc2)NC(=O)[C@]2(OC(CO)=C(C)C2=O)[C@H]1O	ZINC000040914074	213399666	/nfs/dbraw/zinc/39/96/66/213399666.db2.gz	ABMZAOGPZUCQHB-DJIMGWMZSA-N	0	0	347.323	-0.693	1	30		EBEFRN
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H]3[C@](C)(O)[C@H](O)[C@H](OC(C)=O)[C@@H]12	ZINC000095910317	560058842	/nfs/dbraw/zinc/05/88/42/560058842.db2.gz	JZQHWDQXUOUTJO-CAUXGPBYSA-N	0	0	338.356	-0.161	1	30	biogenic,in-vitro	EBEFRN
COC(=O)[C@]1(O)O[C@@H]2C[C@@]13C(=CC(=O)[C@@H]3C)[C@]1(C)COC(=O)[C@]21O	ZINC000034659016	560086971	/nfs/dbraw/zinc/08/69/71/560086971.db2.gz	RVLZTXZDKYFFMN-HXCBAKNTSA-N	0	0	338.312	-0.924	1	30	biogenic,in-vitro	EBEFRN
C=C(C)C[C@@H](NC(=O)[C@H](CO)NC(=O)CCC)C(=O)[C@@]1(CO)CO1	ZINC000013914813	560220900	/nfs/dbraw/zinc/22/09/00/560220900.db2.gz	JVPIPRZCKOLWKU-BFQNTYOBSA-N	0	0	342.392	-0.955	1	30	in-vitro	EBEFRN
C=C[C@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120324	571731932	/nfs/dbraw/zinc/73/19/32/571731932.db2.gz	WEHZDNHJZBEGME-ACBITETQSA-N	0	0	332.393	-0.534	1	30	endogenous,in-man	EBEFRN
CNC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)[C@@](O)([C@@]2(C)CO2)[C@@H]1OC	ZINC000003946252	210094719	/nfs/dbraw/zinc/09/47/19/210094719.db2.gz	FLGRKMNQBGBQPN-PSDLAXTLSA-N	0	0	347.364	-0.245	1	30		EBEFRN
C#CCn1c(=O)c2c(nc3n2CCCN3C[C@H]2CCCO2)n(C)c1=O	ZINC000103251240	219275459	/nfs/dbraw/zinc/27/54/59/219275459.db2.gz	WQKHTVIZZFNQSY-GFCCVEGCSA-N	0	0	343.387	-0.081	1	30		EBEFRN
C(=NNC1=NCCN1)c1cn2cc(C=NNC3=NCCN3)ccc2n1	ZINC000040492454	213320336	/nfs/dbraw/zinc/32/03/36/213320336.db2.gz	IDTGQYBMTHKGHU-HBDSXEKQSA-N	0	0	338.379	-0.900	1	30		EBEFRN
CCCCC#Cc1nc2c(ncnc2N)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000038422336	213208554	/nfs/dbraw/zinc/20/85/54/213208554.db2.gz	IJAPUBHYHCDJEW-RVXWVPLUSA-N	0	0	347.375	-0.438	1	30		EBEFRN
NC(=N[N+](=O)[O-])NCCNS(=O)(=O)c1cccc2cnccc21	ZINC000027522711	212560511	/nfs/dbraw/zinc/56/05/11/212560511.db2.gz	NITMDYXLWAVIHF-UHFFFAOYSA-N	0	0	338.349	-0.391	1	30		EBEFRN
C=C[C@](C)(O)CCC[C@@H](C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120766	571732252	/nfs/dbraw/zinc/73/22/52/571732252.db2.gz	BTUZVFURXAOVBC-KFAZNAIPSA-N	0	0	334.409	-0.454	1	30	endogenous,in-man	EBEFRN
CC=C1C(=O)C(N2CC2)=C([C@H](COC(N)=O)OC)C(=O)C1N1CC1	ZINC000100839765	219108818	/nfs/dbraw/zinc/10/88/18/219108818.db2.gz	FJJJAMDFWWSYCU-JTQLQIEISA-N	0	0	335.360	-0.202	1	30		EBEFRN
CC=C1C(=O)C(N2CC2)=C([C@@H](COC(N)=O)OC)C(=O)C1N1CC1	ZINC000100839764	219108968	/nfs/dbraw/zinc/10/89/68/219108968.db2.gz	FJJJAMDFWWSYCU-SNVBAGLBSA-N	0	0	335.360	-0.202	1	30		EBEFRN
CC(=O)OC[C@@]12C[C@@H](O)C(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014692830	290949027	/nfs/dbraw/zinc/94/90/27/290949027.db2.gz	FCLYQYOJLQDQNA-PNSVTYJHSA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
C(=NNC1=NCCN1)c1cn2cc(C=NNC3=NCCN3)ccc2n1	ZINC000040492452	213319790	/nfs/dbraw/zinc/31/97/90/213319790.db2.gz	IDTGQYBMTHKGHU-MESHQIMYSA-N	0	0	338.379	-0.900	1	30		EBEFRN
NS(=O)(=O)OC[C@]12CCC[C@H]1[C@@H]1OS(=O)(=O)O[C@@H]1CC2	ZINC000043598425	213590391	/nfs/dbraw/zinc/59/03/91/213590391.db2.gz	URRNVNDABKFXPU-QCLAVDOMSA-N	0	0	327.380	-0.184	1	30		EBEFRN
C=C(CO)[C@H]1CC[C@H](C)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	ZINC000014588867	571713779	/nfs/dbraw/zinc/71/37/79/571713779.db2.gz	QWBJNLICFDXNJB-XVEQPVCZSA-N	0	0	332.393	-0.844	1	30	endogenous,in-man	EBEFRN
C=C[C@](C)(O)CCC[C@H](C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120765	571732258	/nfs/dbraw/zinc/73/22/58/571732258.db2.gz	BTUZVFURXAOVBC-DUMGAFKDSA-N	0	0	334.409	-0.454	1	30	endogenous,in-man	EBEFRN
N#C/N=C/[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CC2)[C@H](O)[C@@H]1O	ZINC000049780071	214031527	/nfs/dbraw/zinc/03/15/27/214031527.db2.gz	DQNUURHLTIFLMN-GGRWXVHVSA-N	0	0	329.320	-0.428	1	30		EBEFRN
CCO[C@H](CC)[C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O	ZINC000013443833	211559142	/nfs/dbraw/zinc/55/91/42/211559142.db2.gz	GYVNKBMFWCHCQW-SPFNVWMYSA-N	0	0	328.369	-0.685	1	30		EBEFRN
C=C(C)C[C@@H](NC(=O)[C@H](CO)NC(=O)CCC)C(=O)[C@]1(CO)CO1	ZINC000013914816	560220889	/nfs/dbraw/zinc/22/08/89/560220889.db2.gz	JVPIPRZCKOLWKU-WQGACYEGSA-N	0	0	342.392	-0.955	1	30	in-vitro	EBEFRN
C=C(C)[C@@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)C1	ZINC000014588370	571713393	/nfs/dbraw/zinc/71/33/93/571713393.db2.gz	FOPFIQVPEVWICE-JLMIEGKISA-N	0	0	330.377	-0.924	1	30	endogenous,in-man	EBEFRN
C=C(CO)[C@@H]1CC[C@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	ZINC000095913496	290948720	/nfs/dbraw/zinc/94/87/20/290948720.db2.gz	QWBJNLICFDXNJB-JLOIDLHNSA-N	0	0	332.393	-0.844	1	30	biogenic,in-vitro	EBEFRN
CO/N=C1/C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1	ZINC000003923932	210094544	/nfs/dbraw/zinc/09/45/44/210094544.db2.gz	RYMINZKMUZXTLF-CDCQXCROSA-N	0	0	343.361	-0.034	1	30		EBEFRN
CN(C)C(=O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	ZINC000035949800	213053149	/nfs/dbraw/zinc/05/31/49/213053149.db2.gz	QSQPLWRHXJRRAP-UHFFFAOYSA-N	0	0	335.341	-0.608	1	30		EBEFRN
C/C=C/[C@]12C(=O)[C@H]3O[C@H]3[C@H](O)[C@H]1[C@H]1C(=C[C@@H]2C)C(=O)[C@H]2O[C@H]2[C@@H]1O	ZINC000095585850	218441838	/nfs/dbraw/zinc/44/18/38/218441838.db2.gz	UMTBBUOTHOBDJY-SOWNTTFESA-N	0	0	332.352	-0.221	1	30		EBEFRN
CC(=O)C1=C(N)C2=C3CCCN3[C@@](O)(N3CCOCC3)[C@@H]2N=C1C	ZINC000169302225	526395431	/nfs/dbraw/zinc/39/54/31/526395431.db2.gz	CEAUWMWPQXDPBO-SJORKVTESA-N	0	0	332.404	-0.027	1	30		EBEFRN
CCN1C(=O)[C@H]2CC=C3[C@H]([C@@H]2C1=O)[C@@H](O)[C@@H]1O[C@@H]1C31OCCCO1	ZINC000169355894	528955583	/nfs/dbraw/zinc/95/55/83/528955583.db2.gz	FEVFRDJKJYQGTD-HFJVBTCGSA-N	0	0	335.356	-0.171	1	30		EBEFRN
CC1=CC(=O)CC(C)(C)[C@@H]1CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014492170	571710060	/nfs/dbraw/zinc/71/00/60/571710060.db2.gz	FOONTNRMWNJWCL-QLKXBERHSA-N	0	0	330.377	-0.636	1	30	endogenous,in-man	EBEFRN
CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@H](C)O)cc1	ZINC000003817108	210076989	/nfs/dbraw/zinc/07/69/89/210076989.db2.gz	VMOSDDURWLNMNG-GXFFZTMASA-N	0	0	342.373	-0.378	1	30		EBEFRN
C=C(CCC[C@H](C)CO)[C@H]1CO[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@]21O	ZINC000032089305	290948682	/nfs/dbraw/zinc/94/86/82/290948682.db2.gz	NANDZXMYUZSLCO-CKTMBHONSA-N	0	0	330.377	-0.634	1	30	biogenic,in-vitro	EBEFRN
C#Cc1ccccc1C=CC(=O)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000072170716	216062295	/nfs/dbraw/zinc/06/22/95/216062295.db2.gz	CDQKXWKPQOICIS-LRPYZPQISA-N	0	0	332.352	-0.517	1	30		EBEFRN
C=C[C@](O)(CCC=C(C)C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014593924	571714786	/nfs/dbraw/zinc/71/47/86/571714786.db2.gz	GYQYEMLFBFQXSW-FBRBKTQXSA-N	0	0	332.393	-0.534	1	30	endogenous,in-man	EBEFRN
O=c1nc(/N=C\N2CCOCC2)ccn1[C@@H]1C[C@H](F)[C@H](CO)O1	ZINC000053122783	214165152	/nfs/dbraw/zinc/16/51/52/214165152.db2.gz	BYKXBQAEKRFDHX-VAQBLRFSSA-N	0	0	326.328	-0.147	1	30		EBEFRN
C/C(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C1\CC[C@@H](C)CC1=O	ZINC000033833651	560087934	/nfs/dbraw/zinc/08/79/34/560087934.db2.gz	WDPNMVOXTFKLMJ-GMZGYOIDSA-N	0	0	330.377	-0.492	1	30	biogenic,in-vitro	EBEFRN
C=C(C)[C@H]1CC=C(C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588344	571713297	/nfs/dbraw/zinc/71/32/97/571713297.db2.gz	CDSQRAACZGXZNE-DOCKVKJOSA-N	0	0	328.361	-0.368	1	30	endogenous,in-man	EBEFRN
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1	ZINC000036463040	290948509	/nfs/dbraw/zinc/94/85/09/290948509.db2.gz	GDLQRWXBAMRGNZ-XMZSPYBTSA-N	0	0	332.393	-0.701	1	30	biogenic,in-vitro	EBEFRN
OC[C@H]1O[C@@H](S/C(Cc2ccccc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000013533108	560218766	/nfs/dbraw/zinc/21/87/66/560218766.db2.gz	QXWFHEDNDCNERW-BXLHIMNRSA-N	0	0	329.374	-0.450	1	30	in-vitro	EBEFRN
C=C(CO)[C@H]1CC[C@@H](C)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	ZINC000014588866	571713723	/nfs/dbraw/zinc/71/37/23/571713723.db2.gz	QWBJNLICFDXNJB-PCQYCCSASA-N	0	0	332.393	-0.844	1	30	endogenous,in-man	EBEFRN
C=C[C@@](O)(CCC=C(C)C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014593925	571714724	/nfs/dbraw/zinc/71/47/24/571714724.db2.gz	GYQYEMLFBFQXSW-CIUQCDBWSA-N	0	0	332.393	-0.534	1	30	endogenous,in-man	EBEFRN
C=C[C@@](C)(O)CCC[C@@H](C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120768	571732147	/nfs/dbraw/zinc/73/21/47/571732147.db2.gz	BTUZVFURXAOVBC-RMPHEQRESA-N	0	0	334.409	-0.454	1	30	endogenous,in-man	EBEFRN
CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)CO[C@H](CO)[C@H]1O	ZINC000064429062	214784787	/nfs/dbraw/zinc/78/47/87/214784787.db2.gz	VHTUMLBGDFVYMU-YGUJZHIJSA-N	0	0	337.332	-0.152	1	30		EBEFRN
C=C[C@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O	ZINC000085509015	290949030	/nfs/dbraw/zinc/94/90/30/290949030.db2.gz	VLRYBJQMQSJMHB-TXKOSJJRSA-N	0	0	346.335	-0.129	1	30	biogenic,in-vitro	EBEFRN
C=C(Br)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O	ZINC000040480198	213315753	/nfs/dbraw/zinc/31/57/53/213315753.db2.gz	XPTQBXLJIXSPNF-FBSDJGSXSA-N	0	0	342.153	-0.064	1	30		EBEFRN
CN(C)C(=O)c1ccc2c(n1)C(=O)C1=C(NCCS1(=O)=O)C2=O	ZINC000038248453	213206905	/nfs/dbraw/zinc/20/69/05/213206905.db2.gz	HBXKAXDGZYVUKU-UHFFFAOYSA-N	0	0	335.341	-0.608	1	30		EBEFRN
N[C@H](C(=O)NO)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	ZINC000035269441	213017041	/nfs/dbraw/zinc/01/70/41/213017041.db2.gz	SHEHMLUZPICLDA-GFCCVEGCSA-N	0	0	333.348	-0.674	1	30		EBEFRN
C=C1CO[C@](O)([C@@H]2OCO[C@H](C3CC(=O)NC(=O)C3)[C@H]2O)[C@@H]1C	ZINC000256004537	244060706	/nfs/dbraw/zinc/06/07/06/244060706.db2.gz	ULQATHQJWVNXEJ-FYIZZCSQSA-N	0	0	327.333	-0.947	1	30		EBEFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccc(F)cc1	ZINC000017215931	211959957	/nfs/dbraw/zinc/95/99/57/211959957.db2.gz	FNGINWUFVMAGTI-ZNMIVQPWSA-N	0	0	346.314	-0.284	1	30		EBEFRN
C=C(CO)[C@@H]1CC[C@H](C)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C1	ZINC000014588865	571713710	/nfs/dbraw/zinc/71/37/10/571713710.db2.gz	QWBJNLICFDXNJB-FTYCUAJOSA-N	0	0	332.393	-0.844	1	30	endogenous,in-man	EBEFRN
CC/C=C/CC1=C(C)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1=O	ZINC000100776758	571822305	/nfs/dbraw/zinc/82/23/05/571822305.db2.gz	NGPYRFLYLKLRDH-NMKMIVTBSA-N	0	0	342.388	-0.183	1	30	endogenous,in-man	EBEFRN
CC/C=C/CC1=C(C)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1=O	ZINC000100776762	571822315	/nfs/dbraw/zinc/82/23/15/571822315.db2.gz	NGPYRFLYLKLRDH-PXYIXVBUSA-N	0	0	342.388	-0.183	1	30	endogenous,in-man	EBEFRN
CCC(CC)[C@H](NC(C)=O)[C@H]1[C@H](NC(N)=[NH2+])C[C@@H](C(=O)[O-])[C@@H]1O	ZINC000200158325	581097168	/nfs/dbraw/zinc/09/71/68/581097168.db2.gz	XRQDFNLINLXZLB-KVSVUVNWSA-N	0	0	328.413	-0.349	1	30	in-vivo	EBEFRN
C=C(C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1cccc([N+](=O)[O-])c1	ZINC000040428779	213302575	/nfs/dbraw/zinc/30/25/75/213302575.db2.gz	WRUFFRAOJDJDKO-AIEDFZFUSA-N	0	0	325.317	-0.160	1	30		EBEFRN
N[C@@H](C(=O)NO)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	ZINC000035269442	213016719	/nfs/dbraw/zinc/01/67/19/213016719.db2.gz	SHEHMLUZPICLDA-LBPRGKRZSA-N	0	0	333.348	-0.674	1	30		EBEFRN
C=C[C@](C)(CCC(=O)C(=C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014448157	571708156	/nfs/dbraw/zinc/70/81/56/571708156.db2.gz	NERFSSPHKJBXKV-RCZWDNKTSA-N	0	0	330.377	-0.327	1	30	endogenous,in-man	EBEFRN
C=C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H](C)CC1=O	ZINC000095915088	290948693	/nfs/dbraw/zinc/94/86/93/290948693.db2.gz	JOKDHQYGCOQQKW-IAZPKNGESA-N	0	0	330.377	-0.636	1	30	biogenic,in-vitro	EBEFRN
CO[C@]1(C)O[C@H]2C(=O)C(COC(C)=O)=C[C@H](O)[C@@H]2O[C@@]1(C)OC	ZINC000073142327	216354671	/nfs/dbraw/zinc/35/46/71/216354671.db2.gz	AFUYITFFCLEQCI-HWKXDMQWSA-N	0	0	330.333	-0.071	1	30		EBEFRN
CC(=O)O[C@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000014692819	560100797	/nfs/dbraw/zinc/10/07/97/560100797.db2.gz	CSYVMZMEBKUDRQ-UENQGVJGSA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN
C=C[C@](O)(CCC=C(C)C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014593926	571715144	/nfs/dbraw/zinc/71/51/44/571715144.db2.gz	GYQYEMLFBFQXSW-XFHWEBQZSA-N	0	0	332.393	-0.534	1	30	endogenous,in-man	EBEFRN
C=C[C@](C)(O)CC/C=C(\C)CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120327	571731780	/nfs/dbraw/zinc/73/17/80/571731780.db2.gz	WEHZDNHJZBEGME-UPARFYAHSA-N	0	0	332.393	-0.534	1	30	endogenous,in-man	EBEFRN
CSC(=N[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO)NC#N	ZINC000031861033	212752736	/nfs/dbraw/zinc/75/27/36/212752736.db2.gz	KUMBSBAWDIYUJF-OPRDCNLKSA-N	0	0	339.377	-0.717	1	30		EBEFRN
CSC(=N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO)NC#N	ZINC000031861035	212752785	/nfs/dbraw/zinc/75/27/85/212752785.db2.gz	KUMBSBAWDIYUJF-IVZWLZJFSA-N	0	0	339.377	-0.717	1	30		EBEFRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1C#Cc1ccc(F)cc1	ZINC000005833959	210545143	/nfs/dbraw/zinc/54/51/43/210545143.db2.gz	FNGINWUFVMAGTI-KKUMJFAQSA-N	0	0	346.314	-0.284	1	30		EBEFRN
C=C[C@](C)(O)CC/C=C(\C)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120325	571731843	/nfs/dbraw/zinc/73/18/43/571731843.db2.gz	WEHZDNHJZBEGME-CTVXDSIISA-N	0	0	332.393	-0.534	1	30	endogenous,in-man	EBEFRN
CC1=CC(=O)CC(C)(C)[C@@H]1CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000100776853	571822707	/nfs/dbraw/zinc/82/27/07/571822707.db2.gz	FOONTNRMWNJWCL-ZAQNNHEOSA-N	0	0	330.377	-0.636	1	30	endogenous,in-man	EBEFRN
CCCCCCCCS(=O)(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000066122930	215014096	/nfs/dbraw/zinc/01/40/96/215014096.db2.gz	BOZLAAFUAKZBCA-PEBLQZBPSA-N	0	0	340.438	-0.438	1	30		EBEFRN
C=C[C@@](C)(O)CCC[C@H](C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120767	571732197	/nfs/dbraw/zinc/73/21/97/571732197.db2.gz	BTUZVFURXAOVBC-OBKMEXPCSA-N	0	0	334.409	-0.454	1	30	endogenous,in-man	EBEFRN
C#CCn1c(=O)c2c(nc3n2CCCN3C[C@@H]2CCCO2)n(C)c1=O	ZINC000103251238	219275708	/nfs/dbraw/zinc/27/57/08/219275708.db2.gz	WQKHTVIZZFNQSY-LBPRGKRZSA-N	0	0	343.387	-0.081	1	30		EBEFRN
CC/C=C/CC1=C(C)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1=O	ZINC000100776759	571822322	/nfs/dbraw/zinc/82/23/22/571822322.db2.gz	NGPYRFLYLKLRDH-AFJVUKJISA-N	0	0	342.388	-0.183	1	30	endogenous,in-man	EBEFRN
O=c1nc(/N=C/N2CCOCC2)ccn1[C@H]1CS[C@H](CO)O1	ZINC000053259753	214173431	/nfs/dbraw/zinc/17/34/31/214173431.db2.gz	ISYPURPPUTZVMN-ZGQQQQJYSA-N	0	0	326.378	-0.184	1	30		EBEFRN
Nc1ncnc2c1ncn2[C@H]1O[C@H](C#CBr)[C@@H](O)[C@H]1O	ZINC000049793120	214033207	/nfs/dbraw/zinc/03/32/07/214033207.db2.gz	VVLGLSZQEHAISI-FCKMSMMTSA-N	0	0	340.137	-0.617	1	30		EBEFRN
C=C[C@](C)(CCC[C@@H](C)CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095912023	290949032	/nfs/dbraw/zinc/94/90/32/290949032.db2.gz	KGPUDXQCJMTNMU-YXIOUMEFSA-N	0	0	334.409	-0.454	1	30	biogenic,in-vitro	EBEFRN
CCCN(C)C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000029562760	212672772	/nfs/dbraw/zinc/67/27/72/212672772.db2.gz	VEEJNUWEPJMSAO-FIQHERPVSA-N	0	0	341.412	-0.888	1	30		EBEFRN
Cc1c(C)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1C	ZINC000005956190	210566586	/nfs/dbraw/zinc/56/65/86/210566586.db2.gz	YPBDQSZHKUKVPU-MQLXINIDSA-N	0	0	340.401	-0.013	1	30		EBEFRN
CC(=O)O[C@@H]1C[C@@]2(CO)[C@H](C=C1C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014692823	560100808	/nfs/dbraw/zinc/10/08/08/560100808.db2.gz	JEDSAONQRSEAMA-YIRYDISDSA-N	0	0	340.372	-0.475	1	30	endogenous,in-man	EBEFRN