smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2c(cc1C)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c1[nH]c(=O)[nH]c(=O)c1N2	ZINC000001532811	560181898	/nfs/dbraw/zinc/18/18/98/560181898.db2.gz	UTKDOUCGQVLJIN-ZOBORPQBSA-N	0	0	378.385	-1.373	1	0	in-vitro	GAAFRN
Cc1cc2c(cc1C)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c1[nH]c(=O)[nH]c(=O)c1N2	ZINC000001532812	560181864	/nfs/dbraw/zinc/18/18/64/560181864.db2.gz	UTKDOUCGQVLJIN-XJFOESAGSA-N	0	0	378.385	-1.373	1	0	in-vitro	GAAFRN
CSc1[nH]c(=O)nc2c1c1c(ncnc1N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000001567900	206385303	/nfs/dbraw/zinc/38/53/03/206385303.db2.gz	PSXRCOBDFZNYMG-ODDSTHBYSA-N	0	0	380.386	-1.417	1	0		GAAFRN
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)CC(=O)[C@@H]12	ZINC000001707741	291091221	/nfs/dbraw/zinc/09/12/21/291091221.db2.gz	HLXRWTJXGMHOFN-OPLLHBRWSA-N	0	0	388.369	-1.943	1	0	biogenic,in-vitro	GAAFRN
COc1cc2ccc(=O)oc2c(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000002516832	574411842	/nfs/dbraw/zinc/41/18/42/574411842.db2.gz	IKUQEFGEUOOPGY-YQHUTTAYSA-N	0	0	384.337	-1.011	1	0	endogenous,in-man	GAAFRN
Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000003869383	204020588	/nfs/dbraw/zinc/02/05/88/204020588.db2.gz	ZJUKTBDSGOFHSH-XWMKAQRVSA-N	0	0	384.418	-1.437	1	0		GAAFRN
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)c1[nH]c(=O)[nH]c(=O)c1N2	ZINC000003869617	560190514	/nfs/dbraw/zinc/19/05/14/560190514.db2.gz	UTKDOUCGQVLJIN-DGAVXFQQSA-N	0	0	378.385	-1.373	1	0	in-vitro	GAAFRN
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)c1[nH]c(=O)[nH]c(=O)c1N2	ZINC000003869618	560190504	/nfs/dbraw/zinc/19/05/04/560190504.db2.gz	UTKDOUCGQVLJIN-CRWXNKLISA-N	0	0	378.385	-1.373	1	0	in-vitro	GAAFRN
NC(=O)c1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000003938004	220669008	/nfs/dbraw/zinc/66/90/08/220669008.db2.gz	DMXIHKQKBYZIHM-YJMZUNRSSA-N	0	0	388.178	-1.514	1	0	in-vivo	GAAFRN
COc1cc(/C=C/C(=O)OC[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O	ZINC000004096142	560193796	/nfs/dbraw/zinc/19/37/96/560193796.db2.gz	PYUYAAQFJLICNF-MXWIPWLSSA-N	0	0	384.337	-1.026	1	0	in-vitro	GAAFRN
C[C@H]1O[C@H](OC2[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]2O)[C@@H]([NH3+])C[C@@H]1NC(=N)C(=O)[O-]	ZINC000004216682	212103583	/nfs/dbraw/zinc/10/35/83/212103583.db2.gz	PVTHJAPFENJVNC-UQTMRZPGSA-N	0	0	379.366	-4.328	1	0	in-vitro	GAAFRN
NC(=O)c1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000004824373	204079413	/nfs/dbraw/zinc/07/94/13/204079413.db2.gz	DMXIHKQKBYZIHM-GTWRCXMXSA-N	0	0	388.178	-1.514	1	0		GAAFRN
CC1(C)CCN(C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCC(=O)N2)[C@@H]1C(N)=O	ZINC000005114517	212146078	/nfs/dbraw/zinc/14/60/78/212146078.db2.gz	ZEQAPQNFHVYDEL-SGMGOOAPSA-N	0	0	390.444	-1.172	1	0	investigational	GAAFRN
Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@](=O)C[S@](C)=O	ZINC000005410768	206249439	/nfs/dbraw/zinc/24/94/39/206249439.db2.gz	ZIMCIWWBWLSQCN-VKTUOGNUSA-N	0	0	377.444	-2.053	1	0	in-vitro	GAAFRN
Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@H](CO)C[S@](=O)C[S@](C)=O	ZINC000005410770	209170657	/nfs/dbraw/zinc/17/06/57/209170657.db2.gz	ZIMCIWWBWLSQCN-WCWSMMPZSA-N	0	0	377.444	-2.053	1	0	in-vitro	GAAFRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12	ZINC000005759930	560202926	/nfs/dbraw/zinc/20/29/26/560202926.db2.gz	AMBQHHVBBHTQBF-GAZHOBMHSA-N	0	0	390.385	-2.151	1	0	in-vitro	GAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12	ZINC000005759931	560202929	/nfs/dbraw/zinc/20/29/29/560202929.db2.gz	AMBQHHVBBHTQBF-YERDMUSXSA-N	0	0	390.385	-2.151	1	0	in-vitro	GAAFRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12	ZINC000005759932	560202964	/nfs/dbraw/zinc/20/29/64/560202964.db2.gz	AMBQHHVBBHTQBF-ROCJVUTGSA-N	0	0	390.385	-2.151	1	0	in-vitro	GAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12	ZINC000005759933	560202972	/nfs/dbraw/zinc/20/29/72/560202972.db2.gz	AMBQHHVBBHTQBF-IXQDIFCGSA-N	0	0	390.385	-2.151	1	0	in-vitro	GAAFRN
CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000005762965	209232233	/nfs/dbraw/zinc/23/22/33/209232233.db2.gz	QXIRQEYFDVIBTN-XQQFMLRXSA-N	0	0	376.417	-1.547	1	0		GAAFRN
CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	ZINC000005762968	209230994	/nfs/dbraw/zinc/23/09/94/209230994.db2.gz	QXIRQEYFDVIBTN-AVGNSLFASA-N	0	0	376.417	-1.547	1	0		GAAFRN
CC1(C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])CCCCNC(=O)CCNC1=O	ZINC000006002433	204161729	/nfs/dbraw/zinc/16/17/29/204161729.db2.gz	FWWXDMMSYCNSEN-QWRGUYRKSA-N	0	0	399.448	-2.026	1	0		GAAFRN
CC(=O)OC[C@H]1On2nnnc2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000006006874	206637643	/nfs/dbraw/zinc/63/76/43/206637643.db2.gz	PFRTWZMTMWCXRK-FVCCEPFGSA-N	0	0	386.317	-1.485	1	0		GAAFRN
COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]	ZINC000006482098	560205756	/nfs/dbraw/zinc/20/57/56/560205756.db2.gz	GHFSCLVMNYRWQP-XKZLPGLHSA-N	0	0	379.369	-1.323	1	0	in-vitro	GAAFRN
O=c1[nH]c(=O)n([C@@H]2S[C@H](CO)[C@@H](O)[C@@H]2O)cc1I	ZINC000006524080	204182479	/nfs/dbraw/zinc/18/24/79/204182479.db2.gz	RCNVWVGXQUQABH-MNCSTQPFSA-N	0	0	386.167	-1.531	1	0		GAAFRN
COC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1	ZINC000011612876	221117310	/nfs/dbraw/zinc/11/73/10/221117310.db2.gz	ZOXJWMJCRUPUQY-AXFHLTTASA-N	0	0	386.405	-1.989	1	0		GAAFRN
COC(=O)[C@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1	ZINC000011612878	221117348	/nfs/dbraw/zinc/11/73/48/221117348.db2.gz	ZOXJWMJCRUPUQY-HBNTYKKESA-N	0	0	386.405	-1.989	1	0		GAAFRN
COC(=O)[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1	ZINC000011612881	204347893	/nfs/dbraw/zinc/34/78/93/204347893.db2.gz	ZOXJWMJCRUPUQY-GARJFASQSA-N	0	0	386.405	-1.989	1	0		GAAFRN
COc1cc2ccc(=O)oc2c(OC)c1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012419754	571693867	/nfs/dbraw/zinc/69/38/67/571693867.db2.gz	IKUQEFGEUOOPGY-CPCNZPCVSA-N	0	0	384.337	-1.011	1	0	endogenous,in-man	GAAFRN
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000012419756	221191982	/nfs/dbraw/zinc/19/19/82/221191982.db2.gz	IKUQEFGEUOOPGY-VZYRNZAGSA-N	0	0	384.337	-1.011	1	0	endogenous,in-man	GAAFRN
CN1CCN(c2nc3c(nc(N)[nH]c3=O)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)CC1	ZINC000012657776	570695913	/nfs/dbraw/zinc/69/59/13/570695913.db2.gz	HDCQGHNJHFUBMS-PZWLIILKSA-N	0	0	381.393	-2.935	1	0		GAAFRN
CC(=O)N[C@H]1[C@H]([C@@H]2OCC(F)(F)[C@@H](O)[C@H]2O)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]	ZINC000013487807	221270572	/nfs/dbraw/zinc/27/05/72/221270572.db2.gz	VUWUYWGESTWAOR-GIQBWAFKSA-N	0	0	394.331	-2.534	1	0		GAAFRN
NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(NC(=O)C[NH3+])cc2)s1	ZINC000013800456	221289495	/nfs/dbraw/zinc/28/94/95/221289495.db2.gz	MIWUDGNQEWPLJX-UHFFFAOYSA-N	0	0	392.444	-1.117	1	0		GAAFRN
NC(=O)c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)c1	ZINC000013818941	207001288	/nfs/dbraw/zinc/00/12/88/207001288.db2.gz	NQRSQXXWXGXYDU-HTVVRFAVSA-N	0	0	376.333	-2.695	1	0		GAAFRN
Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](=O)C[S@@](C)=O	ZINC000013910162	210095450	/nfs/dbraw/zinc/09/54/50/210095450.db2.gz	ZIMCIWWBWLSQCN-OUORQFMTSA-N	0	0	377.444	-2.053	1	0		GAAFRN
O=C(Cc1ccc(O)cc1)O[C@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]2COC(=O)C2)O[C@H]1CO	ZINC000014720055	571721476	/nfs/dbraw/zinc/72/14/76/571721476.db2.gz	ZNBBYALXAQXHJE-NIFAMMPSSA-N	0	0	398.364	-1.382	1	0	endogenous,in-man	GAAFRN
O=C(Cc1ccc(O)cc1)O[C@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]2COC(=O)C2)O[C@@H]1CO	ZINC000014720057	571721524	/nfs/dbraw/zinc/72/15/24/571721524.db2.gz	ZNBBYALXAQXHJE-OYRHFUPHSA-N	0	0	398.364	-1.382	1	0	endogenous,in-man	GAAFRN
O=C(Cc1ccc(O)cc1)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]2COC(=O)C2)O[C@H]1CO	ZINC000014720059	571721484	/nfs/dbraw/zinc/72/14/84/571721484.db2.gz	ZNBBYALXAQXHJE-LTTQJJBYSA-N	0	0	398.364	-1.382	1	0	endogenous,in-man	GAAFRN
O=C(Cc1ccc(O)cc1)O[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]2COC(=O)C2)O[C@@H]1CO	ZINC000014720061	571721464	/nfs/dbraw/zinc/72/14/64/571721464.db2.gz	ZNBBYALXAQXHJE-SLIXUNIRSA-N	0	0	398.364	-1.382	1	0	endogenous,in-man	GAAFRN
COc1cc2ccc(=O)oc2c(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014776308	571724006	/nfs/dbraw/zinc/72/40/06/571724006.db2.gz	IKUQEFGEUOOPGY-XMTPETNJSA-N	0	0	384.337	-1.011	1	0	endogenous,in-man	GAAFRN
COc1cc2ccc(=O)oc2c(OC)c1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014776311	571723941	/nfs/dbraw/zinc/72/39/41/571723941.db2.gz	IKUQEFGEUOOPGY-DDYRZRJDSA-N	0	0	384.337	-1.011	1	0	endogenous,in-man	GAAFRN
O=C(Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1)c1ccccc1	ZINC000016957468	207080030	/nfs/dbraw/zinc/08/00/30/207080030.db2.gz	WZKJANWNNBJHRS-DVIHMLIVSA-N	0	0	387.352	-1.017	1	0		GAAFRN
O=S1(=O)N[C@H]2CC[C@@H]3NS(=O)(=O)N[C@@H]4CC[C@@H](N1)N4S(=O)(=O)N23	ZINC000017124433	210206822	/nfs/dbraw/zinc/20/68/22/210206822.db2.gz	XBPOYRLUVFMFID-ODANAHCNSA-N	0	0	388.453	-3.398	1	0		GAAFRN
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]3C(=O)[C@H]12	ZINC000017191315	207086198	/nfs/dbraw/zinc/08/61/98/207086198.db2.gz	ABROGWXICUPYEM-WUKAKGQSSA-N	0	0	396.348	-1.213	1	0		GAAFRN
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)OC)[C@H](C(=O)OC)[C@H]3C(=O)[C@H]12	ZINC000017191318	210206395	/nfs/dbraw/zinc/20/63/95/210206395.db2.gz	ABROGWXICUPYEM-JZUGMFSCSA-N	0	0	396.348	-1.213	1	0		GAAFRN
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@H]2C(=O)[C@@H]3[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@H]3C(=O)[C@H]12	ZINC000017191322	221380855	/nfs/dbraw/zinc/38/08/55/221380855.db2.gz	ABROGWXICUPYEM-NJIFDFHESA-N	0	0	396.348	-1.213	1	0		GAAFRN
COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C(=O)[C@@H]3[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H]3C(=O)[C@H]12	ZINC000017191326	221380766	/nfs/dbraw/zinc/38/07/66/221380766.db2.gz	ABROGWXICUPYEM-ANGNIPAASA-N	0	0	396.348	-1.213	1	0		GAAFRN
CN(CCO)c1nc(=O)c2c(n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CCCC2	ZINC000017218692	207087465	/nfs/dbraw/zinc/08/74/65/207087465.db2.gz	DNWNLOXKODBEMY-ADVQIIOHSA-N	0	0	385.417	-2.477	1	0		GAAFRN
NC(=O)c1c(Br)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000017426158	221383282	/nfs/dbraw/zinc/38/32/82/221383282.db2.gz	DMXIHKQKBYZIHM-IDEACGNVSA-N	0	0	388.178	-1.514	1	0		GAAFRN
CC(=O)N[C@H](C(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000022059988	204773565	/nfs/dbraw/zinc/77/35/65/204773565.db2.gz	QNMMQEFPNFRVFP-BZKDFATFSA-N	0	0	381.407	-2.400	1	0		GAAFRN
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000026184259	207310267	/nfs/dbraw/zinc/31/02/67/207310267.db2.gz	MPJKBQQBYUJGPA-PVPNSNEASA-N	0	0	381.407	-2.400	1	0		GAAFRN
CC(=O)N[C@@H](C(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)C[C@@H]1O)C(C)(C)SN=O	ZINC000026295544	204840316	/nfs/dbraw/zinc/84/03/16/204840316.db2.gz	LVJBLHWPZCFBTN-UFFGRJIKSA-N	0	0	379.435	-1.736	1	0		GAAFRN
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)C[C@@H]1O)C(C)(C)SN=O	ZINC000026295547	204841228	/nfs/dbraw/zinc/84/12/28/204841228.db2.gz	LVJBLHWPZCFBTN-WUFAPUTGSA-N	0	0	379.435	-1.736	1	0		GAAFRN
CC(=O)N[C@@H](C(=O)N[C@@H]1[C@H](O)C[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000026295551	207312103	/nfs/dbraw/zinc/31/21/03/207312103.db2.gz	LVJBLHWPZCFBTN-OJEYFTNHSA-N	0	0	379.435	-1.736	1	0		GAAFRN
CC(=O)N[C@@H](C(=O)N[C@H]1[C@H](O)C[C@@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000026295553	221637996	/nfs/dbraw/zinc/63/79/96/221637996.db2.gz	LVJBLHWPZCFBTN-FAFNCHIJSA-N	0	0	379.435	-1.736	1	0		GAAFRN
CC(=O)N[C@@H](C(=O)N[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)(C)SN=O	ZINC000026377836	204842324	/nfs/dbraw/zinc/84/23/24/204842324.db2.gz	AVVPEGDFVYGILS-JJKYCLHCSA-N	0	0	381.407	-2.398	1	0		GAAFRN
CO[C@H]1C(=O)N2C(C(=O)N3CCOCC3)=C(COC(C)=O)CS(=O)(=O)[C@H]12	ZINC000026509143	221643051	/nfs/dbraw/zinc/64/30/51/221643051.db2.gz	WNSNBHRATMKCHC-SWLSCSKDSA-N	0	0	388.398	-1.726	1	0		GAAFRN
NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCC(=O)N1	ZINC000027751591	212157517	/nfs/dbraw/zinc/15/75/17/212157517.db2.gz	HZXIUHDRJSZYDO-AVGNSLFASA-N	0	0	376.417	-1.418	1	0		GAAFRN
NC(=O)[C@@H]1CSCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCC(=O)N1	ZINC000027758805	209243676	/nfs/dbraw/zinc/24/36/76/209243676.db2.gz	OGUDACTYCTVDNZ-SRVKXCTJSA-N	0	0	394.457	-1.508	1	0		GAAFRN
CC(C)(NC(=O)CO)C(=O)Nc1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000027852537	207332551	/nfs/dbraw/zinc/33/25/51/207332551.db2.gz	LILHXLXWWWPPCB-HNXYORABSA-N	0	0	386.361	-3.320	1	0		GAAFRN
[NH3+]CCCC(=O)NCC(=O)NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)[O-]	ZINC000027997119	207333288	/nfs/dbraw/zinc/33/32/88/207333288.db2.gz	IZNJDIMYOUHOFP-GFCCVEGCSA-N	0	0	386.430	-1.611	1	0		GAAFRN
CNC(=O)[C@@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NC)[C@@H](O)[C@@H]1NC(N)=O	ZINC000028383953	204874057	/nfs/dbraw/zinc/87/40/57/204874057.db2.gz	POEKEDVCVBZGCK-GWOKTTKASA-N	0	0	384.784	-1.437	1	0		GAAFRN
CNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NC)[C@@H](O)[C@@H]1NC(N)=O	ZINC000028383959	221675551	/nfs/dbraw/zinc/67/55/51/221675551.db2.gz	POEKEDVCVBZGCK-BSHGRXTESA-N	0	0	384.784	-1.437	1	0		GAAFRN
CNC(=O)[C@@H]1O[C@H](n2cnc3c2nc(Cl)nc3NC)[C@@H](O)[C@@H]1NC(N)=O	ZINC000028383964	207341160	/nfs/dbraw/zinc/34/11/60/207341160.db2.gz	POEKEDVCVBZGCK-SHLDNMSPSA-N	0	0	384.784	-1.437	1	0		GAAFRN
CNC(=O)[C@H]1O[C@H](n2cnc3c2nc(Cl)nc3NC)[C@@H](O)[C@@H]1NC(N)=O	ZINC000028383969	221676390	/nfs/dbraw/zinc/67/63/90/221676390.db2.gz	POEKEDVCVBZGCK-LTNYVKJMSA-N	0	0	384.784	-1.437	1	0		GAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)[C@@H](O)C[C@H]12	ZINC000028538323	291090822	/nfs/dbraw/zinc/09/08/22/291090822.db2.gz	AMBQHHVBBHTQBF-OZIIXKNCSA-N	0	0	390.385	-2.151	1	0	biogenic,in-vitro	GAAFRN
NS(=O)(=O)c1cccc(NC(=S)N[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1	ZINC000028826327	210533837	/nfs/dbraw/zinc/53/38/37/210533837.db2.gz	UGNXAPCRFHTOCF-IYKVGLELSA-N	0	0	393.443	-2.580	1	0		GAAFRN
CCCNC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H]1CCCN1C(=O)CCCNC(N)=[NH2+]	ZINC000028890554	207351218	/nfs/dbraw/zinc/35/12/18/207351218.db2.gz	DFCAPEGNNCDDRO-NWDGAFQWSA-N	0	0	398.464	-1.274	1	0		GAAFRN
C[C@@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)[N-]O[C@@H](C)O[C@H](C)[C@@H](O)[C@@H](O)CO	ZINC000029563513	207363948	/nfs/dbraw/zinc/36/39/48/207363948.db2.gz	MCPBBYGGNXSTDA-RCVVEXACSA-N	0	0	394.425	-3.403	1	0		GAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)CC[C@H]12	ZINC000031158055	211935994	/nfs/dbraw/zinc/93/59/94/211935994.db2.gz	MAHXAEHBKGBEBY-OBFZKGLGSA-N	0	0	390.385	-2.149	1	0		GAAFRN
O=c1[nH]c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1C[NH2+]CCS(=O)(=O)[O-]	ZINC000032840981	571746515	/nfs/dbraw/zinc/74/65/15/571746515.db2.gz	XMIFBEZRFMTGRL-SDNRWEOFSA-N	0	0	397.431	-2.505	1	0	endogenous,in-man	GAAFRN
CC1=CC(=O)O[C@H]1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]23[C@@H]1[C@@H](O)[C@@H]4O	ZINC000033829902	291090408	/nfs/dbraw/zinc/09/04/08/291090408.db2.gz	MPQORNIUTLCOCZ-GCJYRNIXSA-N	0	0	396.392	-1.588	1	0	biogenic,in-vitro	GAAFRN
CC(=O)OC[C@H]1C[C@H](O)[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	ZINC000033831552	291090098	/nfs/dbraw/zinc/09/00/98/291090098.db2.gz	WULASHYSJRHJKR-ARIYZGPZSA-N	0	0	390.385	-2.151	1	0	biogenic,in-vitro	GAAFRN
C[C@@H](O)[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21	ZINC000033831745	291091867	/nfs/dbraw/zinc/09/18/67/291091867.db2.gz	MYQCQYWRQBLOTC-QHDYKCEISA-N	0	0	376.358	-2.397	1	0	biogenic,in-vitro	GAAFRN
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12	ZINC000033832060	291091206	/nfs/dbraw/zinc/09/12/06/291091206.db2.gz	IBFYXTRXDNAPMM-VOFAQAAVSA-N	0	0	388.369	-2.229	1	0	biogenic,in-vitro	GAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(C)[C@@H](O)C[C@@H]21	ZINC000033832398	291090819	/nfs/dbraw/zinc/09/08/19/291090819.db2.gz	FTOKJPLQUSVDHI-FLPGDQPCSA-N	0	0	388.369	-2.087	1	0	biogenic,in-vitro	GAAFRN
CC(=O)O[C@@]1(C)C[C@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	ZINC000034277953	291090081	/nfs/dbraw/zinc/09/00/81/291090081.db2.gz	FLOXQRMTDDOZKF-JHMHQZMGSA-N	0	0	390.385	-2.008	1	0	biogenic,in-vitro	GAAFRN
C[C@H](CO)CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000034660466	571751467	/nfs/dbraw/zinc/75/14/67/571751467.db2.gz	DRPMMLWYLAPTPK-JSYMRTRDSA-N	0	0	383.405	-1.771	1	0	endogenous,in-man	GAAFRN
C[C@@H](CO)CCNc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000034660468	571752630	/nfs/dbraw/zinc/75/26/30/571752630.db2.gz	DRPMMLWYLAPTPK-URFSYLCQSA-N	0	0	383.405	-1.771	1	0	endogenous,in-man	GAAFRN
C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000034660469	571752634	/nfs/dbraw/zinc/75/26/34/571752634.db2.gz	DRPMMLWYLAPTPK-CBGBLGFFSA-N	0	0	383.405	-1.771	1	0	endogenous,in-man	GAAFRN
C[C@@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000034660471	571752707	/nfs/dbraw/zinc/75/27/07/571752707.db2.gz	DRPMMLWYLAPTPK-ZARVLBNBSA-N	0	0	383.405	-1.771	1	0	endogenous,in-man	GAAFRN
Cn1c2[nH]c(-c3ccc(S(=O)(=O)NCCO)cc3)nc2c(=O)n(C)c1=O	ZINC000035847071	204997492	/nfs/dbraw/zinc/99/74/92/204997492.db2.gz	VNXFJFCNDLPYDS-UHFFFAOYSA-N	0	0	379.398	-1.102	1	0		GAAFRN
CC(=CCNc1ncnc2nc[nH]c21)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000035847149	571753246	/nfs/dbraw/zinc/75/32/46/571753246.db2.gz	UUPDCCPAOMDMPT-GIHYWFGSSA-N	0	0	381.389	-1.472	1	0	endogenous,in-man	GAAFRN
C[C@@H](CCNc1ncnc2nc[nH]c21)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000035967558	571753185	/nfs/dbraw/zinc/75/31/85/571753185.db2.gz	QRZHDHJUYBONQQ-JSYMRTRDSA-N	0	0	383.405	-1.393	1	0	endogenous,in-man	GAAFRN
C[C@H](CCNc1ncnc2nc[nH]c21)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000035967561	571753051	/nfs/dbraw/zinc/75/30/51/571753051.db2.gz	QRZHDHJUYBONQQ-URFSYLCQSA-N	0	0	383.405	-1.393	1	0	endogenous,in-man	GAAFRN
C[C@H](CO)CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21	ZINC000035983279	571753550	/nfs/dbraw/zinc/75/35/50/571753550.db2.gz	WSELIHNWDGFXRQ-CBGBLGFFSA-N	0	0	383.405	-1.771	1	0	endogenous,in-man	GAAFRN
C[C@@H](CO)CCNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21	ZINC000035983280	571753487	/nfs/dbraw/zinc/75/34/87/571753487.db2.gz	WSELIHNWDGFXRQ-ZARVLBNBSA-N	0	0	383.405	-1.771	1	0	endogenous,in-man	GAAFRN
COC(=O)[C@@H]1CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@@H]21	ZINC000038321726	291091262	/nfs/dbraw/zinc/09/12/62/291091262.db2.gz	DKUJPZVAHYXRHF-ZHIYCLGVSA-N	0	0	390.385	-2.497	1	0	biogenic,in-vitro	GAAFRN
CC1=CC(=O)O[C@H]1[C@@]1(C)C[C@@H](O)[C@@]23CO[C@]4(C)[C@@H](OC(=O)[C@H](O)[C@@]42O)[C@H](O)[C@@H]31	ZINC000038897071	291090413	/nfs/dbraw/zinc/09/04/13/291090413.db2.gz	FMWOBHDJHZMMIM-ZUTQTTNMSA-N	0	0	396.392	-1.588	1	0	biogenic,in-vitro	GAAFRN
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2[C@H]1C=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000039061509	291090089	/nfs/dbraw/zinc/09/00/89/291090089.db2.gz	WEXQOMZVOZSANG-MUIWGTDSSA-N	0	0	390.385	-2.008	1	0	biogenic,in-vitro	GAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)C(=O)C[C@H]12	ZINC000039205667	291090818	/nfs/dbraw/zinc/09/08/18/291090818.db2.gz	LPOVXLVQNSEZGE-PMRPVAAPSA-N	0	0	388.369	-1.943	1	0	biogenic,in-vitro	GAAFRN
O=c1[nH]c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C[NH2+]CCS(=O)(=O)[O-]	ZINC000040165382	571760196	/nfs/dbraw/zinc/76/01/96/571760196.db2.gz	XMIFBEZRFMTGRL-TURQNECASA-N	0	0	397.431	-2.505	1	0	endogenous,in-man	GAAFRN
O=c1[nH]c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1C[NH2+]CCS(=O)(=O)[O-]	ZINC000040165383	571760315	/nfs/dbraw/zinc/76/03/15/571760315.db2.gz	XMIFBEZRFMTGRL-PKIKSRDPSA-N	0	0	397.431	-2.505	1	0	endogenous,in-man	GAAFRN
O=c1[nH]c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1C[NH2+]CCS(=O)(=O)[O-]	ZINC000040165384	571760779	/nfs/dbraw/zinc/76/07/79/571760779.db2.gz	XMIFBEZRFMTGRL-UYAYMFIHSA-N	0	0	397.431	-2.505	1	0	endogenous,in-man	GAAFRN
C/C(=C\CNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21)CO	ZINC000040165527	571761407	/nfs/dbraw/zinc/76/14/07/571761407.db2.gz	HTDHRCLVWUEXIS-GIHYWFGSSA-N	0	0	381.389	-1.851	1	0	endogenous,in-man	GAAFRN
C/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO	ZINC000040165528	571761399	/nfs/dbraw/zinc/76/13/99/571761399.db2.gz	VYRAJOITMBSQSE-UMNZXQRGSA-N	0	0	381.389	-1.851	1	0	endogenous,in-man	GAAFRN
CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC)[C@H](O)[C@@H]1NS(C)(=O)=O	ZINC000040556754	205066644	/nfs/dbraw/zinc/06/66/44/205066644.db2.gz	MHKLYHIJZQFICG-VPFIQFBESA-N	0	0	385.406	-2.210	1	0		GAAFRN
CCNC(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3NC)O[C@@H]1C(=O)NC	ZINC000040764031	205070840	/nfs/dbraw/zinc/07/08/40/205070840.db2.gz	XYDCRUKOYCJJEW-GQYFUAMRSA-N	0	0	378.393	-1.440	1	0		GAAFRN
COC(=O)COc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](O)[C@@H](O)[C@H]1O)OCO2	ZINC000040900745	210797843	/nfs/dbraw/zinc/79/78/43/210797843.db2.gz	PNCBQRRILRAKPG-IYMWITQMSA-N	0	0	379.321	-1.441	1	0		GAAFRN
CC(=O)O[C@@H]1CO[C@@H](S(=O)(=O)CC(N)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000040933324	205075084	/nfs/dbraw/zinc/07/50/84/205075084.db2.gz	QLRUWKFNMLTQJN-MGAJPHDKSA-N	0	0	381.359	-1.962	1	0		GAAFRN
COC(=O)[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000045321367	205094904	/nfs/dbraw/zinc/09/49/04/205094904.db2.gz	CYLSCOJEVMRAAT-OBBGECFZSA-N	0	0	397.358	-2.032	1	0		GAAFRN
C[C@@H](O)[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000045356571	205096562	/nfs/dbraw/zinc/09/65/62/205096562.db2.gz	IEEHOIHSXFCIGH-DKBJSJLHSA-N	0	0	379.413	-1.402	1	0		GAAFRN
CC(=O)O[C@]1(C)C[C@H](O)[C@H]2C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21	ZINC000045387102	207655965	/nfs/dbraw/zinc/65/59/65/207655965.db2.gz	FLOXQRMTDDOZKF-POQLYTHUSA-N	0	0	390.385	-2.008	1	0		GAAFRN
O=c1nc(Nc2ccccc2)[nH]c(=O)c2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049089195	207707580	/nfs/dbraw/zinc/70/75/80/207707580.db2.gz	IPILQIXCGGHAFS-PBWSWVRCSA-N	0	0	387.352	-1.165	1	0		GAAFRN
CC(C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049124795	205127292	/nfs/dbraw/zinc/12/72/92/205127292.db2.gz	JDFJYCBTMDQRCH-UJMDXBEESA-N	0	0	386.361	-3.292	1	0		GAAFRN
NC(=O)c1c(Br)n(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncncc21	ZINC000053295818	210873006	/nfs/dbraw/zinc/87/30/06/210873006.db2.gz	CCSBTWAOCQWBFY-HIFLKKFUSA-N	0	0	389.162	-1.840	1	0		GAAFRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1C[C@H](O)[C@H]2C	ZINC000059588300	291091228	/nfs/dbraw/zinc/09/12/28/291091228.db2.gz	AMBQHHVBBHTQBF-KWVGIYOMSA-N	0	0	390.385	-2.151	1	0	biogenic,in-vitro	GAAFRN
COC(=O)C1=CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@H](O)C[C@H]12	ZINC000059588675	291090821	/nfs/dbraw/zinc/09/08/21/291090821.db2.gz	ZDBDOXQETOPICI-OHBUFMAYSA-N	0	0	388.413	-1.692	1	0	biogenic,in-vitro	GAAFRN
COC(=O)C1=CO[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C2=C(C)[C@H](O)C[C@H]21	ZINC000059588789	291091201	/nfs/dbraw/zinc/09/12/01/291091201.db2.gz	FTOKJPLQUSVDHI-VFJYFXEZSA-N	0	0	388.369	-2.087	1	0	biogenic,in-vitro	GAAFRN
CNC(=O)c1nnn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SC)[C@@H]2O)c1C(=O)NC	ZINC000064415808	222070639	/nfs/dbraw/zinc/07/06/39/222070639.db2.gz	SXWFWOJAMMBXOC-JBCZCILTSA-N	0	0	375.407	-2.660	1	0		GAAFRN
CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(C)=O	ZINC000064510387	222071720	/nfs/dbraw/zinc/07/17/20/222071720.db2.gz	JGPXOOWVPAZCMZ-MJVIPROJSA-N	0	0	385.465	-1.447	1	0		GAAFRN
CC(=O)N1CCN(c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC1	ZINC000066123062	136164388	/nfs/dbraw/zinc/16/43/88/136164388.db2.gz	CKPVYSCKFHKPRV-XNIJJKJLSA-N	0	0	378.389	-1.894	1	0		GAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@H](O)C[C@H]12	ZINC000068590035	211034184	/nfs/dbraw/zinc/03/41/84/211034184.db2.gz	AMBQHHVBBHTQBF-SFBCHFHNSA-N	0	0	390.385	-2.151	1	0	biogenic,in-vitro	GAAFRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]1C(=O)C[C@@H]2C	ZINC000070455085	291091212	/nfs/dbraw/zinc/09/12/12/291091212.db2.gz	HLXRWTJXGMHOFN-NQQRPRGESA-N	0	0	388.369	-1.943	1	0	biogenic,in-vitro	GAAFRN
[NH3+]CCN1CCC[C@H](NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])CC1	ZINC000072108936	205305892	/nfs/dbraw/zinc/30/58/92/205305892.db2.gz	DFSYZEQNVXXSKV-TUAOUCFPSA-N	0	0	375.451	-1.403	1	0		GAAFRN
O=C(N[C@H]1CCC[N@@H+](CCO)CC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-]	ZINC000072112724	222207467	/nfs/dbraw/zinc/20/74/67/222207467.db2.gz	XRYHCBABXWZODP-TUAOUCFPSA-N	0	0	376.435	-1.369	1	0		GAAFRN
CC(=O)OC[C@@H]1[C@@H]2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@H](O)[C@H]1O)OCO4	ZINC000072175697	222217096	/nfs/dbraw/zinc/21/70/96/222217096.db2.gz	NBKRLGNYGZWIQK-DSCVKUBOSA-N	0	0	381.337	-1.408	1	0		GAAFRN
NC(=O)c1c2c(ncnc2N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1-c1ccco1	ZINC000073160875	211124585	/nfs/dbraw/zinc/12/45/85/211124585.db2.gz	BKBCMMMDTSVLLF-BFUWWNBMSA-N	0	0	375.341	-1.016	1	0		GAAFRN
Nc1ncnc2c1c(I)nn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000073352366	222271540	/nfs/dbraw/zinc/27/15/40/222271540.db2.gz	BZFGDXJGWSIYQP-GUUBJREHSA-N	0	0	393.141	-1.375	1	0		GAAFRN
Nc1ncnc2c1c(I)nn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000073352369	222270504	/nfs/dbraw/zinc/27/05/04/222270504.db2.gz	BZFGDXJGWSIYQP-FCAPAMKTSA-N	0	0	393.141	-1.375	1	0		GAAFRN
CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	ZINC000084616243	208093715	/nfs/dbraw/zinc/09/37/15/208093715.db2.gz	KKQVBFYYFMXCHK-QYVSTXNMSA-N	0	0	388.406	-1.514	1	0		GAAFRN
CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O	ZINC000084635749	208094310	/nfs/dbraw/zinc/09/43/10/208094310.db2.gz	GXWGVKAJLXAXLH-QYVSTXNMSA-N	0	0	388.406	-1.513	1	0		GAAFRN
COc1cc([C@H]2O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]2CO)cc(OC)c1O	ZINC000085506166	291091620	/nfs/dbraw/zinc/09/16/20/291091620.db2.gz	UYXZFQQYRZUIEJ-MRGAKMMBSA-N	0	0	388.369	-1.334	1	0	biogenic,in-vitro	GAAFRN
COc1cc2oc(=O)ccc2c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c1OC	ZINC000085541104	291091621	/nfs/dbraw/zinc/09/16/21/291091621.db2.gz	DHNNEMKGTXETQO-LOYJVZSRSA-N	0	0	384.337	-1.011	1	0	biogenic,in-vitro	GAAFRN
O=C(Oc1c(CO)[nH]c2ccccc21)[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1OCCCO	ZINC000085569279	291093135	/nfs/dbraw/zinc/09/31/35/291093135.db2.gz	GXQMTYRXDLOGQG-LHHMISFZSA-N	0	0	396.372	-1.440	1	0	biogenic,in-vitro	GAAFRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2[C@H]1C[C@H](O)[C@H]2C	ZINC000085645427	291091203	/nfs/dbraw/zinc/09/12/03/291091203.db2.gz	AMBQHHVBBHTQBF-VNYDXWOQSA-N	0	0	390.385	-2.151	1	0	biogenic,in-vitro	GAAFRN
[NH2+]=C1N[C@@H]2[C@H](COC(=O)[N-]S(=O)(=O)[O-])NC(=[NH2+])N3CCC(O)(O)[C@]23N1	ZINC000090636267	291092678	/nfs/dbraw/zinc/09/26/78/291092678.db2.gz	JKKCSFJSULZNDN-LYAQYDMKSA-N	0	0	379.355	-4.418	1	0	endogenous,in-man	GAAFRN
CC1=C[C@H](O)[C@H](O)[C@@]2(C)[C@@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@@H](O)[C@@H]5[C@@H](C)[C@@H]4O	ZINC000095099131	209238484	/nfs/dbraw/zinc/23/84/84/209238484.db2.gz	YJIBLZYQKYKXFP-PICWREIPSA-N	0	0	396.436	-1.071	1	0	biogenic,in-vitro	GAAFRN
NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)c(S(N)(=O)=O)c2)cc1	ZINC000095559575	222355399	/nfs/dbraw/zinc/35/53/99/222355399.db2.gz	QRZINRLKWFDVJB-UHFFFAOYSA-N	0	0	386.411	-1.218	1	0		GAAFRN
CC(C)[C@H]([NH3+])C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]	ZINC000095559936	222354923	/nfs/dbraw/zinc/35/49/23/222354923.db2.gz	KGRJWMZFVYOGDR-MJVIPROJSA-N	0	0	399.448	-2.218	1	0		GAAFRN
CCOC(=O)CCNC(=O)NC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000095575016	222355912	/nfs/dbraw/zinc/35/59/12/222355912.db2.gz	OMVKACJPWBOYOZ-TUAOUCFPSA-N	0	0	384.389	-1.254	1	0		GAAFRN
CCOC(=O)CCNC(=O)NC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000095576516	211277954	/nfs/dbraw/zinc/27/79/54/211277954.db2.gz	OMVKACJPWBOYOZ-QJPTWQEYSA-N	0	0	384.389	-1.254	1	0		GAAFRN
COC(=O)CC[N@H+](CCn1cnc2c1nc(N)[nH]c2=O)CCP(=O)([O-])O	ZINC000095580015	211278374	/nfs/dbraw/zinc/27/83/74/211278374.db2.gz	OSIWAKYTBPSMMK-UHFFFAOYSA-N	0	0	388.321	-1.255	1	0		GAAFRN
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)N[C@H](C(=O)[O-])C(C)C)=C[C@@H]1[NH3+]	ZINC000095595716	211279679	/nfs/dbraw/zinc/27/96/79/211279679.db2.gz	NRKXVOMHYWSWAC-XMLKLZHTSA-N	0	0	389.405	-2.959	1	0		GAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](CO)C=C[C@H]12	ZINC000095911202	291090820	/nfs/dbraw/zinc/09/08/20/291090820.db2.gz	SPCURNZYGRLEBA-OUEWTLASSA-N	0	0	388.369	-2.373	1	0	biogenic,in-vitro	GAAFRN
COc1cc(C(=O)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	ZINC000095911699	291091257	/nfs/dbraw/zinc/09/12/57/291091257.db2.gz	KWRHJZNUZCFLAG-USACIQFYSA-N	0	0	388.369	-1.201	1	0	biogenic,in-vitro	GAAFRN
C[C@H]1C[C@@H]2OC(=O)[C@H]3[C@@H]2[C@]1(O)CO[C@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095912225	291092064	/nfs/dbraw/zinc/09/20/64/291092064.db2.gz	HEMJJAMBCLSDOJ-QFCDKELNSA-N	0	0	376.358	-2.912	1	0	biogenic,in-vitro	GAAFRN
CC(=O)O[C@@]1(C)CC[C@]2(O)C=CO[C@@H](O[C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21	ZINC000095914812	291090102	/nfs/dbraw/zinc/09/01/02/291090102.db2.gz	ZCVRKCRGZHMMIB-FNRCVJIGSA-N	0	0	388.413	-1.201	1	0	biogenic,in-vitro	GAAFRN
COc1cc(=O)c2c(O)cc(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)oc-2c1	ZINC000095914977	291091615	/nfs/dbraw/zinc/09/16/15/291091615.db2.gz	UIKLIOIWCUSJML-LBWNCTQTSA-N	0	0	384.337	-1.176	1	0	biogenic,in-vitro	GAAFRN
CC(=O)Oc1ccc(/C=C/C(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000096282384	208302069	/nfs/dbraw/zinc/30/20/69/208302069.db2.gz	OTTSUUSSZKEJPZ-WMHAPYJWSA-N	0	0	381.381	-1.416	1	0		GAAFRN
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1O	ZINC000096900960	208324651	/nfs/dbraw/zinc/32/46/51/208324651.db2.gz	YAYTVVTUAMFUSD-AEISUSGSSA-N	0	0	398.807	-1.001	1	0		GAAFRN
[NH2+]=C1N[C@H]2[C@H](COC(=O)[N-]S(=O)(=O)[O-])NC(=[NH2+])N3CCC(O)(O)[C@@]23N1	ZINC000100257126	291092581	/nfs/dbraw/zinc/09/25/81/291092581.db2.gz	JKKCSFJSULZNDN-PVJDKPRJSA-N	0	0	379.355	-3.999	1	0	endogenous,in-man	GAAFRN
Cn1c(N)c2nc(Br)n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc1=O	ZINC000102034830	222479208	/nfs/dbraw/zinc/47/92/08/222479208.db2.gz	ARCQKBJLXQUYRZ-BDXYJKHTSA-N	0	0	376.167	-2.083	1	0		GAAFRN
Nc1ccn([C@@H]2O[C@H](CNC(=O)c3ccnc4[nH]cnc43)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000103244641	211424439	/nfs/dbraw/zinc/42/44/39/211424439.db2.gz	KXIXXIKJCCIIIK-PMXXHBEXSA-N	0	0	387.356	-1.854	1	0		GAAFRN
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]1NC(=O)NC(=O)C1=N2	ZINC000103567694	291092441	/nfs/dbraw/zinc/09/24/41/291092441.db2.gz	FCASKLHVRFDIJB-NEBZKDRISA-N	0	0	378.385	-1.564	1	0	biogenic,in-vitro	GAAFRN
[NH2+]=C1N[C@@H]2[C@H](COC(=O)[N-]S(=O)(=O)[O-])NC(=[NH2+])N3CCC(O)(O)[C@@]23N1	ZINC000104939266	560050641	/nfs/dbraw/zinc/05/06/41/560050641.db2.gz	JKKCSFJSULZNDN-LBACSGLVSA-N	0	0	379.355	-4.418	1	0	endogenous,in-man	GAAFRN
CC1=C[C@@H](O)[C@@H](O)[C@@]2(C)[C@@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@@H](O)[C@@H]5[C@@H](C)[C@@H]4O	ZINC000169333625	211636598	/nfs/dbraw/zinc/63/65/98/211636598.db2.gz	YJIBLZYQKYKXFP-BOPIGJDOSA-N	0	0	396.436	-1.071	1	0		GAAFRN
CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1	ZINC000255998197	209222041	/nfs/dbraw/zinc/22/20/41/209222041.db2.gz	QXIRQEYFDVIBTN-AGIUHOORSA-N	0	0	376.417	-1.547	1	0		GAAFRN
CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1	ZINC000255998198	206285463	/nfs/dbraw/zinc/28/54/63/206285463.db2.gz	QXIRQEYFDVIBTN-UPJWGTAASA-N	0	0	376.417	-1.547	1	0		GAAFRN
COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)C2CC1[C@H](C(=O)OC)C(=O)[C@H]2C(=O)OC	ZINC000004477907	204047432	/nfs/dbraw/zinc/04/74/32/204047432.db2.gz	WDJPGFUUMDSJGV-LAARHBRLSA-N	0	0	384.337	-1.069	2	0		GAAFRN
COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)C2CC1[C@H](C(=O)OC)C(=O)[C@@H]2C(=O)OC	ZINC000004477909	209489816	/nfs/dbraw/zinc/48/98/16/209489816.db2.gz	WDJPGFUUMDSJGV-QSRWHQBBSA-N	0	0	384.337	-1.069	2	0		GAAFRN
COC(=O)[C@H]1C(=O)[C@H](C(=O)OC)C2CC1[C@@H](C(=O)OC)C(=O)[C@H]2C(=O)OC	ZINC000018100796	210212972	/nfs/dbraw/zinc/21/29/72/210212972.db2.gz	WDJPGFUUMDSJGV-SRUFISICSA-N	0	0	384.337	-1.069	2	0		GAAFRN
CC(C)C12CN3CC(C(C)C)(CN(C1)C3OC[C@@H](O)[C@H](O)[C@H](O)CO)C2=O	ZINC000019325248	207115522	/nfs/dbraw/zinc/11/55/22/207115522.db2.gz	NVAVFLCLCWQIOH-XRDXBFGCSA-N	0	0	386.489	-1.140	2	0		GAAFRN
CC(C)C12CN3CC(C(C)C)(CN(C1)C3OC[C@@H](O)[C@@H](O)[C@H](O)CO)C2=O	ZINC000019325254	207115240	/nfs/dbraw/zinc/11/52/40/207115240.db2.gz	NVAVFLCLCWQIOH-WUDDBVQVSA-N	0	0	386.489	-1.140	2	0		GAAFRN
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1	ZINC000002926011	209398441	/nfs/dbraw/zinc/39/84/41/209398441.db2.gz	GUGVHAKQICMXOH-UHFFFAOYSA-N	0	0	388.427	-1.460	3	0		GAAFRN
O=C1C[C@H](N2CCOCC2)C(=O)N1CCN1C(=O)C[C@H](N2CCOCC2)C1=O	ZINC000013116624	204481975	/nfs/dbraw/zinc/48/19/75/204481975.db2.gz	LXTFECPXKXJWRS-KBPBESRZSA-N	0	0	394.428	-2.094	3	0		GAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H](C)[C@@H](O)C[C@@H]12	ZINC000036389500	221857551	/nfs/dbraw/zinc/85/75/51/221857551.db2.gz	AMBQHHVBBHTQBF-XBUVPONISA-N	0	0	390.385	-2.151	3	0		GAAFRN
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000095599152	222358607	/nfs/dbraw/zinc/35/86/07/222358607.db2.gz	RBGBRAFSIKPXFG-BOHPSUBWSA-N	0	0	389.364	-2.070	3	0		GAAFRN
O=C1C[C@@H](N2CCOCC2)C(=O)N1CCN1C(=O)C[C@H](N2CCOCC2)C1=O	ZINC000101617386	211402644	/nfs/dbraw/zinc/40/26/44/211402644.db2.gz	LXTFECPXKXJWRS-OKILXGFUSA-N	0	0	394.428	-2.094	3	0		GAAFRN
O=C1C[C@@H](N2CCOCC2)C(=O)N1CCN1C(=O)C[C@@H](N2CCOCC2)C1=O	ZINC000101617389	205625740	/nfs/dbraw/zinc/62/57/40/205625740.db2.gz	LXTFECPXKXJWRS-ZIAGYGMSSA-N	0	0	394.428	-2.094	3	0		GAAFRN