smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)CS(=O)(=O)[O-]	39647980	571935572	/nfs/dbraw/zinc/93/55/72/571935572.db2.gz	BYMKUFGVNOCUCC-UHFFFAOYSA-N	-1	0	174.199	-1.124	50	0		AAAARM
CNC(=O)COCC(=O)[O-]	41167068	571978232	/nfs/dbraw/zinc/97/82/32/571978232.db2.gz	OINPPNBEUXMDDT-UHFFFAOYSA-N	-1	0	147.130	-1.166	50	0		AAAARM
CC(=O)NCCC(=O)NCC(=O)[O-]	37433427	572122918	/nfs/dbraw/zinc/12/29/18/572122918.db2.gz	FJXTZKHLVGWMMM-UHFFFAOYSA-N	-1	0	188.183	-1.287	50	0		AAAARM
NC(=O)N[C@H](CO)C(=O)[O-]	2522564	574411856	/nfs/dbraw/zinc/41/18/56/574411856.db2.gz	UQLRMDQICPNIIJ-UWTATZPHSA-N	-1	0	148.118	-1.900	50	0	endogenous,in-vitro	AAAARM
CC(=O)N[C@H](CC(N)=O)C(=O)[O-]	135376	574410944	/nfs/dbraw/zinc/41/09/44/574410944.db2.gz	HXFOXFJUNFFYMO-SCSAIBSYSA-N	-1	0	174.156	-1.549	50	0	endogenous,in-vitro	AAAARM
CC(=O)N[C@H](CO)C(=O)[O-]	158174	574410958	/nfs/dbraw/zinc/41/09/58/574410958.db2.gz	JJIHLJJYMXLCOY-SCSAIBSYSA-N	-1	0	147.130	-1.432	50	0	endogenous,in-vitro	AAAARM
[NH3+]C(C(=O)[O-])C(=O)[O-]	895421	574411069	/nfs/dbraw/zinc/41/10/69/574411069.db2.gz	JINBYESILADKFW-UHFFFAOYSA-N	-1	0	119.076	-1.517	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)CO	895290	574411083	/nfs/dbraw/zinc/41/10/83/574411083.db2.gz	QXKAIJAYHKCRRA-UZBSEBFBSA-N	-1	0	166.129	-2.854	50	0	endogenous,in-man	AAAARM
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	901090	574411095	/nfs/dbraw/zinc/41/10/95/574411095.db2.gz	NBFWIISVIFCMDK-RSJOWCBRSA-N	-1	0	180.156	-2.466	50	0	endogenous,in-vitro	AAAARM
NC(=O)NCC(=O)[O-]	1464311	574411158	/nfs/dbraw/zinc/41/11/58/574411158.db2.gz	KZVRXPPUJQRGFN-UHFFFAOYSA-N	-1	0	118.092	-1.261	50	0	endogenous,in-vitro	AAAARM
O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	1532755	574411218	/nfs/dbraw/zinc/41/12/18/574411218.db2.gz	RGHNJXZEOKUKBD-AIHAYLRMSA-N	-1	0	196.155	-3.493	50	0	endogenous,in-vitro	AAAARM
C[C@H](O)[C@@H](O)C(=O)[O-]	1695856	574411436	/nfs/dbraw/zinc/41/14/36/574411436.db2.gz	LOUGYXZSURQALL-STHAYSLISA-N	-1	0	120.104	-1.187	50	0	endogenous,in-vitro	AAAARM
C[C@H](O)[C@H](O)C(=O)[O-]	1695854	574411444	/nfs/dbraw/zinc/41/14/44/574411444.db2.gz	LOUGYXZSURQALL-HRFVKAFMSA-N	-1	0	120.104	-1.187	50	0	endogenous,in-vitro	AAAARM
O=CNCC(=O)[O-]	1733657	574411501	/nfs/dbraw/zinc/41/15/01/574411501.db2.gz	UGJBHEZMOKVTIM-UHFFFAOYSA-N	-1	0	103.077	-1.183	50	0	endogenous,in-vitro	AAAARM
O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	2020485	574411698	/nfs/dbraw/zinc/41/16/98/574411698.db2.gz	RGHNJXZEOKUKBD-KLVWXMOXSA-N	-1	0	196.155	-3.493	50	0	endogenous,in-vitro	AAAARM
NC(=O)CC[C@@H](NC=O)C(=O)[O-]	2470254	574411819	/nfs/dbraw/zinc/41/18/19/574411819.db2.gz	OGYYSMAGRWSNGI-SCSAIBSYSA-N	-1	0	174.156	-1.549	50	0	endogenous,in-vitro	AAAARM
NC(=O)CC[C@H](NC=O)C(=O)[O-]	2470252	574411828	/nfs/dbraw/zinc/41/18/28/574411828.db2.gz	OGYYSMAGRWSNGI-BYPYZUCNSA-N	-1	0	174.156	-1.549	50	0	endogenous,in-vitro	AAAARM
NC(=O)CC[C@H](NC(N)=O)C(=O)[O-]	2491649	574411838	/nfs/dbraw/zinc/41/18/38/574411838.db2.gz	LXDLMOSEPGRTDA-VKHMYHEASA-N	-1	0	189.171	-1.627	50	0	endogenous,in-vitro	AAAARM
NC(=O)CC[C@@H](NC(N)=O)C(=O)[O-]	2491650	574411861	/nfs/dbraw/zinc/41/18/61/574411861.db2.gz	LXDLMOSEPGRTDA-GSVOUGTGSA-N	-1	0	189.171	-1.627	50	0	endogenous,in-vitro	AAAARM
C[C@@H](O)[C@H](NC(N)=O)C(=O)[O-]	2584638	574411912	/nfs/dbraw/zinc/41/19/12/574411912.db2.gz	JDNXAWFLEXAACH-GBXIJSLDSA-N	-1	0	162.145	-1.511	50	0	endogenous,in-vitro	AAAARM
NC(=O)N[C@@H](CO)C(=O)[O-]	2626461	574411920	/nfs/dbraw/zinc/41/19/20/574411920.db2.gz	UQLRMDQICPNIIJ-REOHCLBHSA-N	-1	0	148.118	-1.900	50	0	endogenous,in-vitro	AAAARM
O=C([O-])CN1C(=O)CNC1=O	3394130	574411939	/nfs/dbraw/zinc/41/19/39/574411939.db2.gz	UYBPMPGSEWRTLG-UHFFFAOYSA-N	-1	0	158.113	-1.377	50	0	endogenous,in-vitro	AAAARM
O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	3876030	574412111	/nfs/dbraw/zinc/41/21/11/574412111.db2.gz	RGHNJXZEOKUKBD-TXICZTDVSA-N	-1	0	196.155	-3.493	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	3876031	574412117	/nfs/dbraw/zinc/41/21/17/574412117.db2.gz	RGHNJXZEOKUKBD-QMKXCQHVSA-N	-1	0	196.155	-3.493	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O	4028087	574412135	/nfs/dbraw/zinc/41/21/35/574412135.db2.gz	XECPAIJNBXCOBO-AJSXGEPRSA-N	-1	0	192.123	-2.921	50	0	endogenous,in-vitro	AAAARM
C[C@H](O)[C@@H](NC(N)=O)C(=O)[O-]	4298370	574412273	/nfs/dbraw/zinc/41/22/73/574412273.db2.gz	JDNXAWFLEXAACH-STHAYSLISA-N	-1	0	162.145	-1.511	50	0	endogenous,in-vitro	AAAARM
C[C@@H](O)[C@@H](NC(N)=O)C(=O)[O-]	4298371	574412277	/nfs/dbraw/zinc/41/22/77/574412277.db2.gz	JDNXAWFLEXAACH-PWNYCUMCSA-N	-1	0	162.145	-1.511	50	0	endogenous,in-vitro	AAAARM
C[C@H](O)[C@H](NC(N)=O)C(=O)[O-]	4298369	574412281	/nfs/dbraw/zinc/41/22/81/574412281.db2.gz	JDNXAWFLEXAACH-HRFVKAFMSA-N	-1	0	162.145	-1.511	50	0	endogenous,in-vitro	AAAARM
O=C1O[C@H]([C@H](O)C(=O)[O-])[C@@H](O)[C@@H]1O	4528687	574412298	/nfs/dbraw/zinc/41/22/98/574412298.db2.gz	XECPAIJNBXCOBO-LDHWTSMMSA-N	-1	0	192.123	-2.921	50	0	endogenous,in-vitro	AAAARM
NC(=O)C[C@H](NC(N)=O)C(=O)[O-]	4686459	574412350	/nfs/dbraw/zinc/41/23/50/574412350.db2.gz	PMPZMFJQCCSPGS-REOHCLBHSA-N	-1	0	175.144	-2.017	50	0	endogenous,in-vitro	AAAARM
NC(=O)C[C@@H](NC(N)=O)C(=O)[O-]	4686460	574412370	/nfs/dbraw/zinc/41/23/70/574412370.db2.gz	PMPZMFJQCCSPGS-UWTATZPHSA-N	-1	0	175.144	-2.017	50	0	endogenous,in-vitro	AAAARM
CC(=O)N[C@H](C(=O)[O-])[C@@H](C)O	4760162	574412395	/nfs/dbraw/zinc/41/23/95/574412395.db2.gz	PEDXUVCGOLSNLQ-WUJLRWPWSA-N	-1	0	161.157	-1.044	50	0	endogenous,in-vitro	AAAARM
O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	8551134	574412862	/nfs/dbraw/zinc/41/28/62/574412862.db2.gz	RGHNJXZEOKUKBD-NRXMZTRTSA-N	-1	0	196.155	-3.493	50	0	endogenous,in-man	AAAARM
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	8551408	574412882	/nfs/dbraw/zinc/41/28/82/574412882.db2.gz	NBFWIISVIFCMDK-QMKXCQHVSA-N	-1	0	180.156	-2.466	50	0	endogenous,in-vitro	AAAARM
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	13551887	574413356	/nfs/dbraw/zinc/41/33/56/574413356.db2.gz	NBFWIISVIFCMDK-MGCNEYSASA-N	-1	0	180.156	-2.466	50	0	endogenous,in-vitro	AAAARM
O=C([O-])[C@@H](O)C1(O)CCOCC1	757092465	582457250	/nfs/dbraw/zinc/45/72/50/582457250.db2.gz	MYHZLBWJTRTNNN-RXMQYKEDSA-N	-1	0	176.168	-1.027	50	0		AAAARM
O=C([O-])[C@H](O)C1(O)CCOCC1	757092520	582457284	/nfs/dbraw/zinc/45/72/84/582457284.db2.gz	MYHZLBWJTRTNNN-YFKPBYRVSA-N	-1	0	176.168	-1.027	50	0		AAAARM
CN1C[C@@H](C(=O)[O-])NCC1=O	218650274	582506688	/nfs/dbraw/zinc/50/66/88/582506688.db2.gz	MCOANTBSWLGVEX-BYPYZUCNSA-N	-1	0	158.157	-1.499	50	0		AAAARM
C[C@H](NC(=O)Cn1cnnn1)C(=O)[O-]	19470969	582703219	/nfs/dbraw/zinc/70/32/19/582703219.db2.gz	XHYOKIAVUYPKEJ-BYPYZUCNSA-N	-1	0	199.170	-1.738	50	0		AAAARM
CN1C[C@H](C(=O)[O-])NCC1=O	218650206	583492448	/nfs/dbraw/zinc/49/24/48/583492448.db2.gz	MCOANTBSWLGVEX-SCSAIBSYSA-N	-1	0	158.157	-1.499	50	0		AAAARM
C[C@H](OC(=O)CO)C(=O)[O-]	59569925	697623218	/nfs/dbraw/zinc/62/32/18/697623218.db2.gz	HKVBZVITUCIVRZ-VKHMYHEASA-N	-1	0	148.114	-1.005	50	0	in-vitro	AAAARM
C[C@@H](OC(=O)CO)C(=O)[O-]	59569926	697623476	/nfs/dbraw/zinc/62/34/76/697623476.db2.gz	HKVBZVITUCIVRZ-GSVOUGTGSA-N	-1	0	148.114	-1.005	50	0	in-vitro	AAAARM
Nc1nc(N2CCOCC2)[n-]c(=O)n1	1427973	132178856	/nfs/dbraw/zinc/17/88/56/132178856.db2.gz	GSPGSNZRRPMNOP-UHFFFAOYSA-N	-1	0	197.198	-1.416	50	0		AAAARM
O=c1nc(N2CCOCC2)[nH]c(=O)[n-]1	16138192	132183556	/nfs/dbraw/zinc/18/35/56/132183556.db2.gz	UZHKDSIOLBEZIH-UHFFFAOYSA-N	-1	0	198.182	-1.705	50	0		AAAARM
O=c1[n-]c(=O)c(N2CCOCC2)n[nH]1	21541119	132185877	/nfs/dbraw/zinc/18/58/77/132185877.db2.gz	UTKHPCKCRAFBOP-UHFFFAOYSA-N	-1	0	198.182	-1.705	50	0		AAAARM
Cc1nn(CC(=O)[O-])c(=O)n1C	201028338	133422201	/nfs/dbraw/zinc/42/22/01/133422201.db2.gz	WURXDKGHEOCVEK-UHFFFAOYSA-N	-1	0	171.156	-1.025	50	0		AAAARM
CNC(=O)C(=O)[O-]	1529079	342946186	/nfs/dbraw/zinc/94/61/86/342946186.db2.gz	FMNLVGDFBCBTJZ-UHFFFAOYSA-N	-1	0	103.077	-1.183	50	0	in-vitro	AAAARM
CN1C(=O)[N-]C(=O)C1=O	1532166	342946601	/nfs/dbraw/zinc/94/66/01/342946601.db2.gz	MJJCZWPYKMGQHU-UHFFFAOYSA-N	-1	0	128.087	-1.305	50	0	in-vitro	AAAARM
O=C([O-])C(=O)C[C@H](O)[C@H](O)CO	1532568	342946610	/nfs/dbraw/zinc/94/66/10/342946610.db2.gz	WPAMZTWLKIDIOP-WVZVXSGGSA-N	-1	0	178.140	-2.256	50	0	in-vivo,metabolite	AAAARM
O=C([O-])C(=O)CO	1532558	342946629	/nfs/dbraw/zinc/94/66/29/342946629.db2.gz	HHDDCCUIIUWNGJ-UHFFFAOYSA-N	-1	0	104.061	-1.368	50	0	endogenous,in-man	AAAARM
CN1CCNC(=O)[C@@H]1CC(=O)[O-]	1926703	342965856	/nfs/dbraw/zinc/96/58/56/342965856.db2.gz	FQKYGXLDOAFGCC-YFKPBYRVSA-N	-1	0	172.184	-1.109	50	0	in-vitro	AAAARM
Cc1nc2c(=O)[nH]c(N)nc2[n-]c1=O	5503697	343003928	/nfs/dbraw/zinc/00/39/28/343003928.db2.gz	DYXQYFTUVSIKIG-UHFFFAOYSA-N	-1	0	193.166	-1.103	50	0	in-vitro	AAAARM
Cc1n[nH]c(=O)[n-]c1=O	11666592	343024060	/nfs/dbraw/zinc/02/40/60/343024060.db2.gz	XZWMZFQOHTWGQE-UHFFFAOYSA-N	-1	0	127.103	-1.233	50	0	in-vitro	AAAARM
O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	14438802	343038620	/nfs/dbraw/zinc/03/86/20/343038620.db2.gz	PJBQWWHYTVYMLO-MDZRLIFHSA-N	-1	0	176.124	-2.805	50	0	in-vitro,metabolite	AAAARM
C[C@H]1[C@H](N)C(=O)N1S(=O)(=O)[O-]	19851098	343062180	/nfs/dbraw/zinc/06/21/80/343062180.db2.gz	ISUIVWNWEDIHJD-HRFVKAFMSA-N	-1	0	180.185	-1.653	50	0	in-vitro	AAAARM
CN(C)S(=O)(=O)CC(=O)[O-]	20245209	343069978	/nfs/dbraw/zinc/06/99/78/343069978.db2.gz	CIDCHEUESAYNBR-UHFFFAOYSA-N	-1	0	167.186	-1.038	50	0	in-vitro	AAAARM
Cc1nnc(CCC(=O)[O-])c(=O)n1N	26506453	343088765	/nfs/dbraw/zinc/08/87/65/343088765.db2.gz	QPFKOIADZPXTKC-UHFFFAOYSA-N	-1	0	198.182	-1.322	50	0		AAAARM
O=C([O-])C1(O)COC1	96028244	343692975	/nfs/dbraw/zinc/69/29/75/343692975.db2.gz	KAWRLDNYLIJABO-UHFFFAOYSA-N	-1	0	118.088	-1.168	50	0		AAAARM
C=CC(=O)N[C@@H](O)C(=O)[O-]	154553	166155997	/nfs/dbraw/zinc/15/59/97/166155997.db2.gz	NEYTXADIGVEHQD-BYPYZUCNSA-N	-1	0	145.114	-1.308	50	0	in-vitro	AAAARM
C=CC(=O)N[C@H](O)C(=O)[O-]	154552	166157011	/nfs/dbraw/zinc/15/70/11/166157011.db2.gz	NEYTXADIGVEHQD-SCSAIBSYSA-N	-1	0	145.114	-1.308	50	0	in-vitro	AAAARM
CC(=O)C1C(=O)NC(=O)N=C1[O-]	100016953	166236934	/nfs/dbraw/zinc/23/69/34/166236934.db2.gz	JYCJAUHMORTXOQ-UHFFFAOYSA-N	-1	0	170.124	-1.442	50	0		AAAARM
CC(=O)NCC(=O)NCC(=O)[O-]	1721185	166270217	/nfs/dbraw/zinc/27/02/17/166270217.db2.gz	ZCASHLUDUSAKNN-UHFFFAOYSA-N	-1	0	174.156	-1.677	50	0	in-vitro	AAAARM
CC(=O)NCCNC(=O)C(=O)[O-]	36746658	166272621	/nfs/dbraw/zinc/27/26/21/166272621.db2.gz	ARUXYPUZVUAWLM-UHFFFAOYSA-N	-1	0	174.156	-1.677	50	0	in-vitro	AAAARM
CC(=O)N[C@@H](CC(=O)[O-])C(N)=O	2560825	166276705	/nfs/dbraw/zinc/27/67/05/166276705.db2.gz	FZLYWFSBVZNFHZ-BYPYZUCNSA-N	-1	0	174.156	-1.549	50	0		AAAARM
CC(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	2019886	166277493	/nfs/dbraw/zinc/27/74/93/166277493.db2.gz	KSMRODHGGIIXDV-YFKPBYRVSA-N	-1	0	188.183	-1.159	50	0	endogenous,world	AAAARM
CC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	3137564	166278447	/nfs/dbraw/zinc/27/84/47/166278447.db2.gz	HXFOXFJUNFFYMO-BYPYZUCNSA-N	-1	0	174.156	-1.549	50	0	endogenous,in-man	AAAARM
CC(=O)N[C@@H](CCO)C(=O)[O-]	16696784	166279676	/nfs/dbraw/zinc/27/96/76/166279676.db2.gz	HCBFOIPUKYKZJC-YFKPBYRVSA-N	-1	0	161.157	-1.042	50	0		AAAARM
CC(=O)N[C@@H](CO)C(=O)[O-]	158173	166279925	/nfs/dbraw/zinc/27/99/25/166279925.db2.gz	JJIHLJJYMXLCOY-BYPYZUCNSA-N	-1	0	147.130	-1.432	50	0	endogenous,in-man	AAAARM
CC(=O)N[C@H](CCO)C(=O)[O-]	16696786	166282411	/nfs/dbraw/zinc/28/24/11/166282411.db2.gz	HCBFOIPUKYKZJC-RXMQYKEDSA-N	-1	0	161.157	-1.042	50	0		AAAARM
CC(=O)N[C@@H]1C(=O)NC(=O)N=C1[O-]	6262368	166282558	/nfs/dbraw/zinc/28/25/58/166282558.db2.gz	SSLSOYGVRPQMBB-UHFFFAOYSA-N	-1	0	185.139	-1.303	50	0		AAAARM
CC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	1731762	166283092	/nfs/dbraw/zinc/28/30/92/166283092.db2.gz	KSMRODHGGIIXDV-RXMQYKEDSA-N	-1	0	188.183	-1.159	50	0	endogenous,in-man	AAAARM
CC(=O)C1=C([O-])CNC1=O	18085279	166302018	/nfs/dbraw/zinc/30/20/18/166302018.db2.gz	KBEZSONORPLPSB-RXMQYKEDSA-N	-1	0	141.126	-1.110	50	0	in-vitro	AAAARM
CC(=O)C1=C([O-])CNC1=O	104600997	166310314	/nfs/dbraw/zinc/31/03/14/166310314.db2.gz	KBEZSONORPLPSB-YFKPBYRVSA-N	-1	0	141.126	-1.110	50	0	in-vitro	AAAARM
CC(=O)c1c([O-])[nH]c(=O)n(C)c1=O	9190168	166314186	/nfs/dbraw/zinc/31/41/86/166314186.db2.gz	FUSDUKNOVZKRPV-UHFFFAOYSA-N	-1	0	184.151	-1.018	50	0		AAAARM
CC(=O)c1c([O-])n(C)c(=O)n(C)c1=O	3197261	166316544	/nfs/dbraw/zinc/31/65/44/166316544.db2.gz	GZWWOJSIDGYFGK-UHFFFAOYSA-N	-1	0	198.178	-1.008	50	0	biogenic	AAAARM
CCC(=O)C1C(=O)NC(=O)N=C1[O-]	100739101	166756341	/nfs/dbraw/zinc/75/63/41/166756341.db2.gz	CTIWGHPXPYZPRU-UHFFFAOYSA-N	-1	0	184.151	-1.052	50	0		AAAARM
CCNC(=O)NC(=O)C(=O)[O-]	33882764	167243442	/nfs/dbraw/zinc/24/34/42/167243442.db2.gz	LIPYGGZRJRZBSL-UHFFFAOYSA-N	-1	0	160.129	-1.083	50	0	in-vitro	AAAARM
CCOC(=O)Cc1n[nH]c(=O)[n-]c1=O	19790611	167340398	/nfs/dbraw/zinc/34/03/98/167340398.db2.gz	KKDVVHQHEPCMRN-UHFFFAOYSA-N	-1	0	199.166	-1.436	50	0		AAAARM
CN(C)S(=O)(=O)NCC(=O)[O-]	19203421	167848467	/nfs/dbraw/zinc/84/84/67/167848467.db2.gz	LPEFHGNOQILWOZ-UHFFFAOYSA-N	-1	0	182.201	-1.533	50	0	in-vitro	AAAARM
CN1CC(=O)N[C@H](CC(=O)[O-])C1=O	205361606	167899236	/nfs/dbraw/zinc/89/92/36/167899236.db2.gz	LRHURZNAQRPNPG-SCSAIBSYSA-N	-1	0	186.167	-1.582	50	0		AAAARM
CNC(=O)CCNC(=O)C(=O)[O-]	45015041	167950840	/nfs/dbraw/zinc/95/08/40/167950840.db2.gz	WMGPCWAYSGUYMQ-UHFFFAOYSA-N	-1	0	174.156	-1.677	50	0	in-vitro	AAAARM
C[NH2+]CC(O)(C(=O)[O-])C(=O)[O-]	1626889	167990183	/nfs/dbraw/zinc/99/01/83/167990183.db2.gz	DNUCTNFNQRJOIX-UHFFFAOYSA-N	-1	0	163.129	-1.894	50	0		AAAARM
CNS(=O)(=O)CC(=O)[O-]	20244742	168025848	/nfs/dbraw/zinc/02/58/48/168025848.db2.gz	YSUWQECDOMVAHZ-UHFFFAOYSA-N	-1	0	153.159	-1.380	50	0	in-vitro	AAAARM
CNS(=O)(=O)NCC(=O)[O-]	164297540	168028923	/nfs/dbraw/zinc/02/89/23/168028923.db2.gz	JUENWDOXRJJIOO-UHFFFAOYSA-N	-1	0	168.174	-1.875	50	0	in-vitro	AAAARM
CNc1n[nH]c(=O)[n-]c1=O	1084090	168071101	/nfs/dbraw/zinc/07/11/01/168071101.db2.gz	CCMABXFRTXZZBR-UHFFFAOYSA-N	-1	0	142.118	-1.500	50	0	in-vitro	AAAARM
COC(=O)C[C@@H]1NC(=O)NC1=O	1431716	168095408	/nfs/dbraw/zinc/09/54/08/168095408.db2.gz	AKRQTHKSKXPEHD-VKHMYHEASA-N	-1	0	172.140	-1.243	50	0		AAAARM
COC(=O)C[C@H](O)C(=O)[O-]	14585706	168097176	/nfs/dbraw/zinc/09/71/76/168097176.db2.gz	ZJDXMXMEZZVUKO-VKHMYHEASA-N	-1	0	148.114	-1.005	50	0	biogenic	AAAARM
COC(=O)C[C@H]1NC(=O)NC1=O	1431717	168097424	/nfs/dbraw/zinc/09/74/24/168097424.db2.gz	AKRQTHKSKXPEHD-GSVOUGTGSA-N	-1	0	172.140	-1.243	50	0		AAAARM
COC(=O)Cn1[n-]c(=O)ccc1=O	5285590	168098945	/nfs/dbraw/zinc/09/89/45/168098945.db2.gz	DSZPSPXMCXAVEB-UHFFFAOYSA-N	-1	0	184.151	-1.290	50	0		AAAARM
COC(=O)[C@@H](O)CC(=O)[O-]	14585673	168109685	/nfs/dbraw/zinc/10/96/85/168109685.db2.gz	RTSODCRZYKSCLO-VKHMYHEASA-N	-1	0	148.114	-1.005	50	0	in-vitro	AAAARM
COC(=O)[C@@H](O)[C@@H](O)C(=O)[O-]	1682449	168109918	/nfs/dbraw/zinc/10/99/18/168109918.db2.gz	GBJFSZCDZHSAOP-GBXIJSLDSA-N	-1	0	164.113	-2.034	50	0	in-vitro	AAAARM
COC(=O)C1=C([O-])COC1=O	116424974	168109931	/nfs/dbraw/zinc/10/99/31/168109931.db2.gz	OUAZGUKSJKVGNP-BYPYZUCNSA-N	-1	0	158.109	-1.099	50	0		AAAARM
COC(=O)[C@@H](O)[C@H](O)C(=O)[O-]	1682447	168110337	/nfs/dbraw/zinc/11/03/37/168110337.db2.gz	GBJFSZCDZHSAOP-HRFVKAFMSA-N	-1	0	164.113	-2.034	50	0	in-vitro	AAAARM
COC(=O)[C@H](O)[C@@H](O)C(=O)[O-]	1682448	168120644	/nfs/dbraw/zinc/12/06/44/168120644.db2.gz	GBJFSZCDZHSAOP-PWNYCUMCSA-N	-1	0	164.113	-2.034	50	0	in-vitro	AAAARM
COC(=O)[C@H](O)[C@H](O)C(=O)[O-]	1682446	168121381	/nfs/dbraw/zinc/12/13/81/168121381.db2.gz	GBJFSZCDZHSAOP-STHAYSLISA-N	-1	0	164.113	-2.034	50	0	in-vitro	AAAARM
COC(=O)[C@H](O)CC(=O)[O-]	14585674	168121404	/nfs/dbraw/zinc/12/14/04/168121404.db2.gz	RTSODCRZYKSCLO-GSVOUGTGSA-N	-1	0	148.114	-1.005	50	0	biogenic,in-vitro	AAAARM
COC(=O)C1=C([O-])COC1=O	6452543	168121632	/nfs/dbraw/zinc/12/16/32/168121632.db2.gz	OUAZGUKSJKVGNP-SCSAIBSYSA-N	-1	0	158.109	-1.099	50	0		AAAARM
COC(=O)c1n[nH]c(=O)[n-]1	5794136	168137174	/nfs/dbraw/zinc/13/71/74/168137174.db2.gz	AGPKBXZPKSLZOJ-UHFFFAOYSA-N	-1	0	143.102	-1.115	50	0	in-vitro	AAAARM
COCC(=O)NCC(=O)[O-]	20205651	168148782	/nfs/dbraw/zinc/14/87/82/168148782.db2.gz	RSHOGRPEOYNOBS-UHFFFAOYSA-N	-1	0	147.130	-1.166	50	0	biogenic	AAAARM
COCCN1C(=O)[N-]C(=O)C1=O	8983586	168161797	/nfs/dbraw/zinc/16/17/97/168161797.db2.gz	ZNIGPCKVZUTFFS-UHFFFAOYSA-N	-1	0	172.140	-1.289	50	0	in-vitro	AAAARM
COCCNC(=O)C(=O)[O-]	20184937	168163554	/nfs/dbraw/zinc/16/35/54/168163554.db2.gz	XUQDDHNFRFFREK-UHFFFAOYSA-N	-1	0	147.130	-1.166	50	0	in-vitro	AAAARM
COCCNC(=O)COCC(=O)[O-]	4775483	168165122	/nfs/dbraw/zinc/16/51/22/168165122.db2.gz	KHLPZUDOWZZEOE-UHFFFAOYSA-N	-1	0	191.183	-1.150	50	0		AAAARM
COCCOCCNC(=O)C(=O)[O-]	44728718	168170306	/nfs/dbraw/zinc/17/03/06/168170306.db2.gz	GAPMDAMWFPANIM-UHFFFAOYSA-N	-1	0	191.183	-1.150	50	0	in-vitro	AAAARM
COC[C@@H](O)CS(=O)(=O)[O-]	85210737	168183884	/nfs/dbraw/zinc/18/38/84/168183884.db2.gz	SMFVCSFXTHBQGP-SCSAIBSYSA-N	-1	0	170.186	-1.119	50	0		AAAARM
COC[C@H](O)CS(=O)(=O)[O-]	85210736	168192059	/nfs/dbraw/zinc/19/20/59/168192059.db2.gz	SMFVCSFXTHBQGP-BYPYZUCNSA-N	-1	0	170.186	-1.119	50	0		AAAARM
CON1C(=O)[N-]C(=O)C1=O	5526524	168199811	/nfs/dbraw/zinc/19/98/11/168199811.db2.gz	GZGAQRDVKFIVOQ-UHFFFAOYSA-N	-1	0	144.086	-1.374	50	0		AAAARM
COc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O	1686697	168222997	/nfs/dbraw/zinc/22/29/97/168222997.db2.gz	YZQJJKJYNSVDTC-UHFFFAOYSA-N	-1	0	186.123	-1.230	50	0	in-vitro	AAAARM
COc1n[nH]c(=O)[n-]c1=O	196438352	168282934	/nfs/dbraw/zinc/28/29/34/168282934.db2.gz	OFIYORALZRISJU-UHFFFAOYSA-N	-1	0	143.102	-1.533	50	0		AAAARM
COc1nnn(CC(=O)[O-])n1	1075411	168290269	/nfs/dbraw/zinc/29/02/69/168290269.db2.gz	FVRUSLOBZONWPQ-UHFFFAOYSA-N	-1	0	158.117	-1.234	50	0		AAAARM
CS(=O)(=O)N1CC(C(=O)[O-])C1	43830503	168291962	/nfs/dbraw/zinc/29/19/62/168291962.db2.gz	HBOQFIHAKZBLJA-UHFFFAOYSA-N	-1	0	179.197	-1.038	50	0	in-vitro	AAAARM
CS(=O)(=O)N[C@@H](CO)C(=O)[O-]	6485195	168293442	/nfs/dbraw/zinc/29/34/42/168293442.db2.gz	KXSCWYXDGYJSFM-VKHMYHEASA-N	-1	0	183.185	-2.019	50	0	in-vitro	AAAARM
CS(=O)(=O)NCC(=O)[O-]	2170201	168293863	/nfs/dbraw/zinc/29/38/63/168293863.db2.gz	LTZMAQOKPJMBRZ-UHFFFAOYSA-N	-1	0	153.159	-1.380	50	0	in-vitro	AAAARM
CS(=O)(=O)n1nc([O-])cc1N	32935051	168294810	/nfs/dbraw/zinc/29/48/10/168294810.db2.gz	SCFWYENARVXQPJ-UHFFFAOYSA-N	-1	0	177.185	-1.021	50	0		AAAARM
CS(=O)(=O)c1nnc(N)[n-]1	8238045	168295239	/nfs/dbraw/zinc/29/52/39/168295239.db2.gz	QLBGRINOCGRGMD-UHFFFAOYSA-N	-1	0	162.174	-1.210	50	0	in-vitro	AAAARM
C[C@@H](C(=O)[O-])S(N)(=O)=O	42521207	168327054	/nfs/dbraw/zinc/32/70/54/168327054.db2.gz	QFRAXSIOVXHFED-REOHCLBHSA-N	-1	0	153.159	-1.252	50	0		AAAARM
C[C@@H](NC(=O)Cn1cnnn1)C(=O)[O-]	19470967	168377640	/nfs/dbraw/zinc/37/76/40/168377640.db2.gz	XHYOKIAVUYPKEJ-SCSAIBSYSA-N	-1	0	199.170	-1.738	50	0		AAAARM
C[C@@H](O)[C@@H](O)C(=O)[O-]	1695857	168397359	/nfs/dbraw/zinc/39/73/59/168397359.db2.gz	LOUGYXZSURQALL-PWNYCUMCSA-N	-1	0	120.104	-1.187	50	0	endogenous,in-man	AAAARM
C[C@@H](O)[C@H](O)C(=O)[O-]	1695855	168399672	/nfs/dbraw/zinc/39/96/72/168399672.db2.gz	LOUGYXZSURQALL-GBXIJSLDSA-N	-1	0	120.104	-1.187	50	0	endogenous,in-man	AAAARM
C[C@@H]1NC(=O)[C@@H](CC(=O)[O-])NC1=O	33961609	168482647	/nfs/dbraw/zinc/48/26/47/168482647.db2.gz	RVLCUCVJZVRNDC-IUYQGCFVSA-N	-1	0	186.167	-1.536	50	0		AAAARM
Cc1c(C(=O)[O-])nnn1CC(N)=O	50215244	168706928	/nfs/dbraw/zinc/70/69/28/168706928.db2.gz	VOSCWCUIVBCTGJ-UHFFFAOYSA-N	-1	0	184.155	-1.230	50	0		AAAARM
Cc1cn(CC(=O)[O-])c(=O)[nH]c1=O	396152	168899663	/nfs/dbraw/zinc/89/96/63/168899663.db2.gz	TZDMCKHDYUDRMB-UHFFFAOYSA-N	-1	0	184.151	-1.070	50	0	in-vitro	AAAARM
Cc1n[n-]c2nnnn2c1=O	100150788	168927194	/nfs/dbraw/zinc/92/71/94/168927194.db2.gz	GGPAVFKNFFSMCJ-UHFFFAOYSA-N	-1	0	152.117	-1.484	50	0		AAAARM
Cn1[n-]c(=O)[nH]c1=O	6072277	169027393	/nfs/dbraw/zinc/02/73/93/169027393.db2.gz	NENDRBATLNDSTO-UHFFFAOYSA-N	-1	0	115.092	-1.598	50	0		AAAARM
Cn1c([O-])cc(=O)[nH]c1=O	15022438	169029068	/nfs/dbraw/zinc/02/90/68/169029068.db2.gz	LIEBUXGPRGTSGI-UHFFFAOYSA-N	-1	0	142.114	-1.221	50	0		AAAARM
Cn1c(=O)[n-][nH]c1=O	6072207	169029225	/nfs/dbraw/zinc/02/92/25/169029225.db2.gz	XJOOWWMZMXBLAO-UHFFFAOYSA-N	-1	0	115.092	-1.598	50	0		AAAARM
Cn1c(=O)[nH]cc(C(=O)[O-])c1=O	1708314	169029560	/nfs/dbraw/zinc/02/95/60/169029560.db2.gz	HUEHCDQZTHOZAN-UHFFFAOYSA-N	-1	0	170.124	-1.228	50	0	in-vitro	AAAARM
Cn1[n-]cc2c(=O)n(C)c(=O)nc1-2	100493612	169029753	/nfs/dbraw/zinc/02/97/53/169029753.db2.gz	BJYYKIQTSUKWOV-UHFFFAOYSA-N	-1	0	180.167	-1.088	50	0		AAAARM
Cn1c(=O)cc(C(=O)[O-])[nH]c1=O	1401803	169029807	/nfs/dbraw/zinc/02/98/07/169029807.db2.gz	OEGWVZNGNUHUQP-UHFFFAOYSA-N	-1	0	170.124	-1.228	50	0	biogenic,in-vitro	AAAARM
Cn1c(=O)[nH]cc(CC(=O)[O-])c1=O	20156613	169029840	/nfs/dbraw/zinc/02/98/40/169029840.db2.gz	FJJMZDGDHVHOAT-UHFFFAOYSA-N	-1	0	184.151	-1.299	50	0	in-vitro	AAAARM
Cn1c(=O)ccn(CC(=O)[O-])c1=O	20283816	169030026	/nfs/dbraw/zinc/03/00/26/169030026.db2.gz	JALZAYSDFUFSIM-UHFFFAOYSA-N	-1	0	184.151	-1.368	50	0		AAAARM
Cn1c(C(=O)[O-])cc(=O)[nH]c1=O	6072254	169031200	/nfs/dbraw/zinc/03/12/00/169031200.db2.gz	HRHMKAOOSCBQKD-UHFFFAOYSA-N	-1	0	170.124	-1.228	50	0		AAAARM
Cn1c(C(=O)[O-])cc(=O)n(C)c1=O	2172610	169031234	/nfs/dbraw/zinc/03/12/34/169031234.db2.gz	ZXDYFTWNWCMEOS-UHFFFAOYSA-N	-1	0	184.151	-1.218	50	0	in-vitro	AAAARM
Cn1c([O-])cc(=O)n(C)c1=O	39951559	169034386	/nfs/dbraw/zinc/03/43/86/169034386.db2.gz	VNZLHJYVIBXTIT-UHFFFAOYSA-N	-1	0	156.141	-1.210	50	0		AAAARM
CN1C(=O)N=C([O-])C(N)C1=O	3189137	169034530	/nfs/dbraw/zinc/03/45/30/169034530.db2.gz	SATWMRMGKPPBRL-UHFFFAOYSA-N	-1	0	157.129	-1.639	50	0		AAAARM
Cn1c([O-])c(C=O)c(=O)n(C)c1=O	5712802	169034817	/nfs/dbraw/zinc/03/48/17/169034817.db2.gz	QNLODLSTPLTSPI-UHFFFAOYSA-N	-1	0	184.151	-1.398	50	0		AAAARM
Cn1c([O-])c(C(N)=O)c(=O)n(C)c1=O	14982354	169035136	/nfs/dbraw/zinc/03/51/36/169035136.db2.gz	IBLDLXDKNSZENA-UHFFFAOYSA-N	-1	0	199.166	-2.112	50	0		AAAARM
Cn1cc(C(=O)[O-])c(=O)[nH]c1=O	32627199	169036230	/nfs/dbraw/zinc/03/62/30/169036230.db2.gz	POFQIFXCMBGLKO-UHFFFAOYSA-N	-1	0	170.124	-1.228	50	0	biogenic,in-vitro	AAAARM
Cn1cc(C(=O)[O-])c(=O)n(C)c1=O	11804388	169036904	/nfs/dbraw/zinc/03/69/04/169036904.db2.gz	OQOZKHDSUDJUDR-UHFFFAOYSA-N	-1	0	184.151	-1.218	50	0	biogenic	AAAARM
Cn1cnc2c(=O)[n-][nH]c(=O)c21	1700304	169055327	/nfs/dbraw/zinc/05/53/27/169055327.db2.gz	HVUARPQZNHILIM-UHFFFAOYSA-N	-1	0	166.140	-1.050	50	0		AAAARM
Cn1cnn(CC(=O)[O-])c1=O	88611755	169058774	/nfs/dbraw/zinc/05/87/74/169058774.db2.gz	FGEKLKCHHDOOKJ-UHFFFAOYSA-N	-1	0	157.129	-1.334	50	0	in-vitro	AAAARM
Cn1nc(C(=O)[O-])[nH]c1=O	82522342	169059052	/nfs/dbraw/zinc/05/90/52/169059052.db2.gz	PWELPWHVKYHTOK-UHFFFAOYSA-N	-1	0	143.102	-1.193	50	0		AAAARM
Cn1nnc(CC(=O)[O-])n1	1564366	169067776	/nfs/dbraw/zinc/06/77/76/169067776.db2.gz	XKISSZKNVUUXDC-UHFFFAOYSA-N	-1	0	142.118	-1.163	50	0		AAAARM
Cn1[n-]nc(C(N)=O)c1=O	100211884	169068139	/nfs/dbraw/zinc/06/81/39/169068139.db2.gz	BAJPMVYSJYKPSZ-UHFFFAOYSA-N	-1	0	142.118	-1.380	50	0		AAAARM
Cn1nnc(C(=O)[O-])n1	1564369	169068164	/nfs/dbraw/zinc/06/81/64/169068164.db2.gz	VQHZPBXUOJDGTE-UHFFFAOYSA-N	-1	0	128.091	-1.092	50	0	in-vitro	AAAARM
Cn1nnc([N-]c2nnn(C)n2)n1	4834367	169068325	/nfs/dbraw/zinc/06/83/25/169068325.db2.gz	HWSZJBKYZFIIOM-UHFFFAOYSA-N	-1	0	181.163	-1.523	50	0		AAAARM
Cn1nnnc1CC(=O)[O-]	1564367	169069207	/nfs/dbraw/zinc/06/92/07/169069207.db2.gz	HSCKIXCLDNUFHM-UHFFFAOYSA-N	-1	0	142.118	-1.163	50	0		AAAARM
Cn1nnnc1C(=O)[O-]	20446491	169069331	/nfs/dbraw/zinc/06/93/31/169069331.db2.gz	JVBYCSRFODVISY-UHFFFAOYSA-N	-1	0	128.091	-1.092	50	0		AAAARM
Cn1nn[n-]c1=O	39208978	169069604	/nfs/dbraw/zinc/06/96/04/169069604.db2.gz	AOKKGXXYBPBKDR-UHFFFAOYSA-N	-1	0	100.081	-1.084	50	0		AAAARM
Cn1nnc2c(C(=O)[O-])ncn2c1=O	36466906	169070520	/nfs/dbraw/zinc/07/05/20/169070520.db2.gz	VVTMIOYTNALQAW-UHFFFAOYSA-N	-1	0	195.138	-1.479	50	0	in-vitro	AAAARM
NC(=[NH2+])N[C@@H](CC(=O)[O-])C(=O)[O-]	4096031	169138848	/nfs/dbraw/zinc/13/88/48/169138848.db2.gz	VVHOUVWJCQOYGG-REOHCLBHSA-N	-1	0	175.144	-1.603	50	0	endogenous,in-man	AAAARM
NC(=[NH2+])N[C@@H](CCC(=O)[O-])C(=O)[O-]	1529598	169138931	/nfs/dbraw/zinc/13/89/31/169138931.db2.gz	RHVVRMJOHATSPD-VKHMYHEASA-N	-1	0	189.171	-1.213	50	0	in-vitro	AAAARM
NC(=[NH2+])N[C@H](CC(=O)[O-])C(=O)[O-]	2044813	169138950	/nfs/dbraw/zinc/13/89/50/169138950.db2.gz	VVHOUVWJCQOYGG-UWTATZPHSA-N	-1	0	175.144	-1.603	50	0	in-vitro	AAAARM
N=NC(N)N(N)CC(=O)[O-]	3825923	169142991	/nfs/dbraw/zinc/14/29/91/169142991.db2.gz	HRLLBWIAWUMBRH-UHFFFAOYSA-N	-1	0	147.138	-2.355	50	0		AAAARM
NC(=O)C(=O)[O-]	4658565	169145886	/nfs/dbraw/zinc/14/58/86/169145886.db2.gz	SOWBFZRMHSNYGE-UHFFFAOYSA-N	-1	0	89.050	-1.444	50	0	in-vivo	AAAARM
NC(=O)CC(=O)[O-]	901948	169148396	/nfs/dbraw/zinc/14/83/96/169148396.db2.gz	CGJMROBVSBIBKP-UHFFFAOYSA-N	-1	0	103.077	-1.054	50	0	in-vivo	AAAARM
NC(=O)CN1C[C@H](C(=O)[O-])CC1=O	19262019	169150872	/nfs/dbraw/zinc/15/08/72/169150872.db2.gz	JCOCEDZTXBKEMB-SCSAIBSYSA-N	-1	0	186.167	-1.595	50	0		AAAARM
NC(=O)CNC(=O)CCC(=O)[O-]	2561166	169150900	/nfs/dbraw/zinc/15/09/00/169150900.db2.gz	BBUFVFQEJADKHT-UHFFFAOYSA-N	-1	0	174.156	-1.547	50	0	in-vitro	AAAARM
NC(=O)CN1C[C@@H](C(=O)[O-])CC1=O	19262017	169152036	/nfs/dbraw/zinc/15/20/36/169152036.db2.gz	JCOCEDZTXBKEMB-BYPYZUCNSA-N	-1	0	186.167	-1.595	50	0		AAAARM
NC(=O)COCC(=O)[O-]	2555912	169152817	/nfs/dbraw/zinc/15/28/17/169152817.db2.gz	WBZVQGYKIVWFGQ-UHFFFAOYSA-N	-1	0	133.103	-1.427	50	0	in-vitro	AAAARM
NC(=O)C[C@@H](O)C(=O)[O-]	5131909	169152870	/nfs/dbraw/zinc/15/28/70/169152870.db2.gz	RTTYFXMXRFYCHM-UWTATZPHSA-N	-1	0	133.103	-1.693	50	0	in-vitro	AAAARM
NC(=O)CNc1n[nH]c(=O)[n-]c1=O	1083149	169153419	/nfs/dbraw/zinc/15/34/19/169153419.db2.gz	LXWRRWGYQJALEN-UHFFFAOYSA-N	-1	0	185.143	-2.645	50	0		AAAARM
NC(=O)Cn1cc(C(=O)[O-])nn1	48446435	169154567	/nfs/dbraw/zinc/15/45/67/169154567.db2.gz	PJLXEYXLAVFYIH-UHFFFAOYSA-N	-1	0	170.128	-1.538	50	0		AAAARM
NC(=O)NC(=O)/C=C\C(=O)[O-]	100023075	169156103	/nfs/dbraw/zinc/15/61/03/169156103.db2.gz	GWGLGTKSTGSWGQ-UPHRSURJSA-N	-1	0	158.113	-1.178	50	0	in-vitro	AAAARM
NC(=O)NC(=O)/C=C/C(=O)[O-]	4726317	169156363	/nfs/dbraw/zinc/15/63/63/169156363.db2.gz	GWGLGTKSTGSWGQ-OWOJBTEDSA-N	-1	0	158.113	-1.178	50	0		AAAARM
NC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	3257690	169156425	/nfs/dbraw/zinc/15/64/25/169156425.db2.gz	ZADTVTGLZYNLTP-IUYQGCFVSA-N	-1	0	174.156	-1.415	50	0		AAAARM
NC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	3257687	169156599	/nfs/dbraw/zinc/15/65/99/169156599.db2.gz	ZADTVTGLZYNLTP-QWWZWVQMSA-N	-1	0	174.156	-1.415	50	0		AAAARM
NC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	3257691	169156872	/nfs/dbraw/zinc/15/68/72/169156872.db2.gz	ZADTVTGLZYNLTP-IMJSIDKUSA-N	-1	0	174.156	-1.415	50	0		AAAARM
NC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	3257688	169157018	/nfs/dbraw/zinc/15/70/18/169157018.db2.gz	ZADTVTGLZYNLTP-DMTCNVIQSA-N	-1	0	174.156	-1.415	50	0		AAAARM
NC(=O)NC(NC(N)=O)C(=O)[O-]	895265	169157504	/nfs/dbraw/zinc/15/75/04/169157504.db2.gz	NUCLJNSWZCHRKL-UHFFFAOYSA-N	-1	0	176.132	-2.266	50	0	endogenous,in-man	AAAARM
NC(=O)NCC(=O)NCC(=O)[O-]	2087648	169158524	/nfs/dbraw/zinc/15/85/24/169158524.db2.gz	BMRYPQYWSJESHA-UHFFFAOYSA-N	-1	0	175.144	-2.145	50	0	biogenic	AAAARM
NC(=O)[C@@H](O)CC(=O)[O-]	95347907	169160038	/nfs/dbraw/zinc/16/00/38/169160038.db2.gz	LBHSPGVVTCCSOH-REOHCLBHSA-N	-1	0	133.103	-1.693	50	0	in-vitro	AAAARM
NC(=O)[C@@H]1CCCN1C(=O)C(=O)[O-]	35320681	169160845	/nfs/dbraw/zinc/16/08/45/169160845.db2.gz	CFUVZPWLVSJEER-BYPYZUCNSA-N	-1	0	186.167	-1.453	50	0	in-vitro	AAAARM
NC(=O)[C@H]1CCCN1C(=O)C(=O)[O-]	35320680	169162861	/nfs/dbraw/zinc/16/28/61/169162861.db2.gz	CFUVZPWLVSJEER-SCSAIBSYSA-N	-1	0	186.167	-1.453	50	0	in-vitro	AAAARM
NC(=O)[C@H](O)CC(=O)[O-]	95347908	169162925	/nfs/dbraw/zinc/16/29/25/169162925.db2.gz	LBHSPGVVTCCSOH-UWTATZPHSA-N	-1	0	133.103	-1.693	50	0	in-vitro	AAAARM
NC(=O)c1c([O-])[nH]c(=O)[nH]c1=O	13957071	169163438	/nfs/dbraw/zinc/16/34/38/169163438.db2.gz	OTKHBGUGRNLPKZ-UHFFFAOYSA-N	-1	0	171.112	-2.132	50	0		AAAARM
NC(=O)c1c(N)n[nH]c1CC(=O)[O-]	4533409	169164510	/nfs/dbraw/zinc/16/45/10/169164510.db2.gz	YMCCESRRJOSHKR-UHFFFAOYSA-N	-1	0	184.155	-1.282	50	0		AAAARM
NC(=O)c1c(C(=O)[O-])no[n+]1[O-]	1082648	169164562	/nfs/dbraw/zinc/16/45/62/169164562.db2.gz	SCUQKLJDGRLUMZ-UHFFFAOYSA-N	-1	0	173.084	-1.895	50	0		AAAARM
NC(=S)NCC(=O)[O-]	2166662	169166697	/nfs/dbraw/zinc/16/66/97/169166697.db2.gz	KIESEUTUOQOHLE-UHFFFAOYSA-N	-1	0	134.160	-1.096	50	0		AAAARM
NC1C(=O)NC(=O)N=C1[O-]	1672935	169172898	/nfs/dbraw/zinc/17/28/98/169172898.db2.gz	PSQZLWHRJMYZHD-UHFFFAOYSA-N	-1	0	143.102	-2.320	50	0		AAAARM
[NH3+]CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	1708196	169175144	/nfs/dbraw/zinc/17/51/44/169175144.db2.gz	SCCPDJAQCXWPTF-VKHMYHEASA-N	-1	0	190.155	-2.011	50	0	endogenous,in-man	AAAARM
[NH3+]CCN(CC(=O)[O-])CC(=O)[O-]	38916269	169187034	/nfs/dbraw/zinc/18/70/34/169187034.db2.gz	SJBOEHIKNDEHHO-UHFFFAOYSA-N	-1	0	176.172	-1.584	50	0		AAAARM
NCS(=O)(=O)[O-]	8034708	169201553	/nfs/dbraw/zinc/20/15/53/169201553.db2.gz	OBESRABRARNZJB-UHFFFAOYSA-N	-1	0	111.122	-1.210	50	0	in-vitro	AAAARM
NCc1n[n-]c(N)nc1=O	77028820	169229329	/nfs/dbraw/zinc/22/93/29/169229329.db2.gz	YHWUTTGSLSPKOW-UHFFFAOYSA-N	-1	0	141.134	-1.794	50	0		AAAARM
NN=c1[n-]nc(N)[nH]1	5943499	169238176	/nfs/dbraw/zinc/23/81/76/169238176.db2.gz	NFNKXKGHQWFZNE-UHFFFAOYSA-N	-1	0	114.112	-1.328	50	0		AAAARM
NNc1n[nH]c(=O)[n-]c1=O	18189881	169238367	/nfs/dbraw/zinc/23/83/67/169238367.db2.gz	JYSNQRABKJPPIY-UHFFFAOYSA-N	-1	0	143.106	-2.256	50	0		AAAARM
NNc1nc(=O)cn[n-]1	16955996	169238405	/nfs/dbraw/zinc/23/84/05/169238405.db2.gz	VZVCIMDPWUKXBT-UHFFFAOYSA-N	-1	0	127.107	-1.550	50	0	in-vitro	AAAARM
NNc1n[n-]c(=S)n1N	12958520	169239210	/nfs/dbraw/zinc/23/92/10/169239210.db2.gz	RDIMQHBOTMWMJA-UHFFFAOYSA-N	-1	0	146.179	-1.060	50	0	in-vitro	AAAARM
NN=c1nnc(NN)n[n-]1	90469487	169239457	/nfs/dbraw/zinc/23/94/57/169239457.db2.gz	NLZBZABIJAZRIZ-UHFFFAOYSA-N	-1	0	142.126	-2.162	50	0		AAAARM
NOCC(=O)[O-]	4689151	169240226	/nfs/dbraw/zinc/24/02/26/169240226.db2.gz	NQRKYASMKDDGHT-UHFFFAOYSA-N	-1	0	91.066	-1.039	50	0	in-vivo,metabolite	AAAARM
NS(=O)(=O)c1n[nH]cc1C(=O)[O-]	33895591	169240493	/nfs/dbraw/zinc/24/04/93/169240493.db2.gz	FTYKACFNSGUTDJ-UHFFFAOYSA-N	-1	0	191.168	-1.245	50	0	in-vitro	AAAARM
NS(=O)(=O)NCCC(=O)[O-]	19440062	169240499	/nfs/dbraw/zinc/24/04/99/169240499.db2.gz	CCTQSPBZRRMJMB-UHFFFAOYSA-N	-1	0	168.174	-1.746	50	0		AAAARM
NS(=O)(=O)CC(=O)[O-]	12899491	169240692	/nfs/dbraw/zinc/24/06/92/169240692.db2.gz	FUYOZIVWKHUWQX-UHFFFAOYSA-N	-1	0	139.132	-1.641	50	0	in-vitro	AAAARM
NS(=O)(=O)CCC(=O)[O-]	20244846	169240772	/nfs/dbraw/zinc/24/07/72/169240772.db2.gz	GORVWJURYPIBBC-UHFFFAOYSA-N	-1	0	153.159	-1.250	50	0	in-vitro	AAAARM
NS(=O)(=O)N1CCC[C@@H]1C(=O)[O-]	19470251	169240828	/nfs/dbraw/zinc/24/08/28/169240828.db2.gz	UQCTZBOHQSJXNT-SCSAIBSYSA-N	-1	0	194.212	-1.261	50	0		AAAARM
NS(=O)(=O)[O-]	238809066	169240872	/nfs/dbraw/zinc/24/08/72/169240872.db2.gz	IIACRCGMVDHOTQ-UHFFFAOYSA-N	-1	0	97.095	-1.252	50	0	endogenous,world	AAAARM
NS(=O)(=O)N1CCC[C@H]1C(=O)[O-]	19470253	169241056	/nfs/dbraw/zinc/24/10/56/169241056.db2.gz	UQCTZBOHQSJXNT-BYPYZUCNSA-N	-1	0	194.212	-1.261	50	0		AAAARM
NS(=O)(=O)NCC(=O)[O-]	19511415	169241179	/nfs/dbraw/zinc/24/11/79/169241179.db2.gz	JZIAAXXKIVZHLH-UHFFFAOYSA-N	-1	0	154.147	-2.136	50	0	in-vitro	AAAARM
[NH3+][C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]	3875091	169241605	/nfs/dbraw/zinc/24/16/05/169241605.db2.gz	YYLQUHNPNCGKJQ-NCGGTJAESA-N	-1	0	149.102	-2.156	50	0	biogenic,in-vitro	AAAARM
[NH3+][C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	3875092	169242543	/nfs/dbraw/zinc/24/25/43/169242543.db2.gz	YYLQUHNPNCGKJQ-JCYAYHJZSA-N	-1	0	149.102	-2.156	50	0	biogenic,in-vitro	AAAARM
[NH3+][C@@H](CC(=O)NCC(=O)[O-])C(=O)[O-]	4533721	169242951	/nfs/dbraw/zinc/24/29/51/169242951.db2.gz	ZTEDWFWBGPKUOD-VKHMYHEASA-N	-1	0	190.155	-2.011	50	0	endogenous,in-man	AAAARM
[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]	895032	169243651	/nfs/dbraw/zinc/24/36/51/169243651.db2.gz	CKLJMWTZIZZHCS-REOHCLBHSA-N	-1	0	133.103	-1.127	50	0	endogenous,fda	AAAARM
[NH3+][C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	2384840	169243717	/nfs/dbraw/zinc/24/37/17/169243717.db2.gz	JHFNSBBHKSZXKB-VKHMYHEASA-N	-1	0	190.155	-2.011	50	0	endogenous,in-man	AAAARM
[NH3+][C@@H](CNC(=O)C(=O)[O-])C(=O)[O-]	1529886	169244896	/nfs/dbraw/zinc/24/48/96/169244896.db2.gz	NEEQFPMRODQIKX-REOHCLBHSA-N	-1	0	176.128	-2.401	50	0	endogenous,in-man	AAAARM
[NH3+][C@@H](CC[P@@](=O)([O-])O)C(=O)[O-]	2033983	169245054	/nfs/dbraw/zinc/24/50/54/169245054.db2.gz	DDOQBQRIEWHWBT-VKHMYHEASA-N	-1	0	183.100	-1.034	50	0	in-vivo	AAAARM
[NH3+][C@@H](CCS(=O)(=O)[O-])C(=O)[O-]	2567965	169245134	/nfs/dbraw/zinc/24/51/34/169245134.db2.gz	VBOQYPQEPHKASR-VKHMYHEASA-N	-1	0	183.185	-1.324	50	0	endogenous,in-man	AAAARM
[NH3+][C@@H](C[P@@](=O)([O-])O)C(=O)[O-]	3873028	169245486	/nfs/dbraw/zinc/24/54/86/169245486.db2.gz	LBTABPSJONFLPO-REOHCLBHSA-N	-1	0	169.073	-1.424	50	0	endogenous,in-man	AAAARM
[NH3+][C@@H](CS(=O)(=O)[O-])C(=O)[O-]	4228276	169245552	/nfs/dbraw/zinc/24/55/52/169245552.db2.gz	XVOYSCVBGLVSOL-REOHCLBHSA-N	-1	0	169.158	-1.714	50	0	endogenous,in-man	AAAARM
[NH3+][C@@H](COS(=O)(=O)[O-])C(=O)[O-]	4095907	169246110	/nfs/dbraw/zinc/24/61/10/169246110.db2.gz	LFZGUGJDVUUGLK-REOHCLBHSA-N	-1	0	185.157	-1.782	50	0	in-vivo	AAAARM
[NH3+][C@@H](C[C@@H](O)C(=O)[O-])C(=O)[O-]	895967	169247670	/nfs/dbraw/zinc/24/76/70/169247670.db2.gz	HBDWQSHEVMSFGY-STHAYSLISA-N	-1	0	163.129	-1.766	50	0	endogenous,in-man	AAAARM
[NH3+][C@@H](CS(=O)[O-])C(=O)[O-]	19419008	169248006	/nfs/dbraw/zinc/24/80/06/169248006.db2.gz	ADVPTQAUNPRNPO-REOHCLBHSA-N	-1	0	153.159	-1.380	50	0	biogenic,in-man	AAAARM
[NH3+][C@@H](C[C@H](O)C(=O)[O-])C(=O)[O-]	901639	169248135	/nfs/dbraw/zinc/24/81/35/169248135.db2.gz	HBDWQSHEVMSFGY-HRFVKAFMSA-N	-1	0	163.129	-1.766	50	0	endogenous,in-man	AAAARM
[NH3+][C@@H](Cn1oc(=O)[n-]c1=O)C(=O)[O-]	897456	169248578	/nfs/dbraw/zinc/24/85/78/169248578.db2.gz	ASNFTDCKZKHJSW-REOHCLBHSA-N	-1	0	189.127	-2.459	50	0	biogenic,in-vivo	AAAARM
[NH3+][C@@H]1CS(=O)(=O)C[C@H]1C(=O)[O-]	85224488	169257243	/nfs/dbraw/zinc/25/72/43/169257243.db2.gz	RWVHIVRXZFWJRZ-QWWZWVQMSA-N	-1	0	179.197	-1.557	50	0		AAAARM
[NH3+][C@@H]1CS(=O)(=O)C[C@@H]1C(=O)[O-]	85224485	169257820	/nfs/dbraw/zinc/25/78/20/169257820.db2.gz	RWVHIVRXZFWJRZ-IUYQGCFVSA-N	-1	0	179.197	-1.557	50	0		AAAARM
N[C@@]1(C(=O)[O-])C[NH2+][C@@H](C(=O)[O-])C1	32628523	169260777	/nfs/dbraw/zinc/26/07/77/169260777.db2.gz	XZFMJVJDSYRWDQ-AWFVSMACSA-N	-1	0	174.156	-1.785	50	0	in-vivo	AAAARM
[NH3+][C@@]1(C(=O)[O-])CO[C@@H]2[C@H]1[C@H]2C(=O)[O-]	3952369	169261550	/nfs/dbraw/zinc/26/15/50/169261550.db2.gz	YASVRZWVUGJELU-MDASVERJSA-N	-1	0	187.151	-1.502	50	0	in-vivo	AAAARM
N[C@@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-]	38232976	169262711	/nfs/dbraw/zinc/26/27/11/169262711.db2.gz	PGNYNCTUBKSHHL-XIXRPRMCSA-N	-1	0	148.118	-2.190	50	0	in-vitro	AAAARM
[NH3+][C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	901878	169262814	/nfs/dbraw/zinc/26/28/14/169262814.db2.gz	YYLQUHNPNCGKJQ-LWMBPPNESA-N	-1	0	149.102	-2.156	50	0	in-vitro,metabolite	AAAARM
[NH3+][C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	901877	169262853	/nfs/dbraw/zinc/26/28/53/169262853.db2.gz	YYLQUHNPNCGKJQ-NHYDCYSISA-N	-1	0	149.102	-2.156	50	0	in-vivo	AAAARM
[NH3+][C@H](C(=O)[O-])c1nnn[n-]1	4214424	169263359	/nfs/dbraw/zinc/26/33/59/169263359.db2.gz	UKBRUIZWQZHXFL-SFOWXEAESA-N	-1	0	143.106	-1.716	50	0	in-vitro	AAAARM
[NH3+][C@H](CC(=O)NCC(=O)[O-])C(=O)[O-]	1731778	169263974	/nfs/dbraw/zinc/26/39/74/169263974.db2.gz	ZTEDWFWBGPKUOD-GSVOUGTGSA-N	-1	0	190.155	-2.011	50	0	endogenous,in-man	AAAARM
[NH3+][C@H](CC(=O)[O-])C(=O)[O-]	895218	169264086	/nfs/dbraw/zinc/26/40/86/169264086.db2.gz	CKLJMWTZIZZHCS-UWTATZPHSA-N	-1	0	133.103	-1.127	50	0	endogenous,in-man	AAAARM
[NH3+][C@H](CC[P@@](=O)([O-])O)C(=O)[O-]	1656225	169265623	/nfs/dbraw/zinc/26/56/23/169265623.db2.gz	DDOQBQRIEWHWBT-GSVOUGTGSA-N	-1	0	183.100	-1.034	50	0	in-vivo	AAAARM
[NH3+][C@H](CCS(=O)(=O)[O-])C(=O)[O-]	2545126	169265661	/nfs/dbraw/zinc/26/56/61/169265661.db2.gz	VBOQYPQEPHKASR-GSVOUGTGSA-N	-1	0	183.185	-1.324	50	0	in-vitro	AAAARM
[NH3+][C@H](CS(=O)[O-])C(=O)[O-]	20111474	169267872	/nfs/dbraw/zinc/26/78/72/169267872.db2.gz	ADVPTQAUNPRNPO-UWTATZPHSA-N	-1	0	153.159	-1.380	50	0	biogenic,in-vitro	AAAARM
[NH3+][C@H](C[P@@](=O)([O-])O)C(=O)[O-]	3873029	169268240	/nfs/dbraw/zinc/26/82/40/169268240.db2.gz	LBTABPSJONFLPO-UWTATZPHSA-N	-1	0	169.073	-1.424	50	0	endogenous,in-man	AAAARM
[NH3+][C@H](CS(=O)(=O)[O-])C(=O)[O-]	3861739	169268424	/nfs/dbraw/zinc/26/84/24/169268424.db2.gz	XVOYSCVBGLVSOL-UWTATZPHSA-N	-1	0	169.158	-1.714	50	0	endogenous,in-man	AAAARM
Nc1cc(=O)nc2[n-]c(CO)nn12	216962129	169284160	/nfs/dbraw/zinc/28/41/60/169284160.db2.gz	ZQWROVIRLGDUBL-UHFFFAOYSA-N	-1	0	181.155	-1.508	50	0		AAAARM
Nc1ccn(CC(=O)[O-])c(=O)n1	91362095	169299521	/nfs/dbraw/zinc/29/95/21/169299521.db2.gz	KBCRUFBERFZWQS-UHFFFAOYSA-N	-1	0	169.140	-1.090	50	0		AAAARM
Nc1cn(CC(=O)[O-])nn1	82409812	169300972	/nfs/dbraw/zinc/30/09/72/169300972.db2.gz	MUUHZFAXHSUWEC-UHFFFAOYSA-N	-1	0	142.118	-1.055	50	0		AAAARM
Nc1cnn(CC(=O)[O-])n1	82409814	169303140	/nfs/dbraw/zinc/30/31/40/169303140.db2.gz	OFXOYMXEUDLLDK-UHFFFAOYSA-N	-1	0	142.118	-1.055	50	0		AAAARM
Nc1n[nH]c(=O)[n-]1	5425396	169303369	/nfs/dbraw/zinc/30/33/69/169303369.db2.gz	XOHBRLLZSIGHDE-UHFFFAOYSA-N	-1	0	100.081	-1.320	50	0	in-vitro	AAAARM
Nc1n[nH]c(=O)[n-]c1=O	5425207	169303431	/nfs/dbraw/zinc/30/34/31/169303431.db2.gz	GFJDLRANNRSMCK-UHFFFAOYSA-N	-1	0	128.091	-1.960	50	0	in-vitro	AAAARM
Nc1n[n-]c(=S)n(N)c1=O	4115079	169303654	/nfs/dbraw/zinc/30/36/54/169303654.db2.gz	DNSFLMPMNUGUFM-UHFFFAOYSA-N	-1	0	159.174	-1.403	50	0		AAAARM
Nc1n[n-]c2ncnn2c1=O	100151554	169303810	/nfs/dbraw/zinc/30/38/10/169303810.db2.gz	FNUPWTHCEMQTPO-UHFFFAOYSA-N	-1	0	152.117	-1.605	50	0		AAAARM
Nc1nc(=O)[n-]c(=O)[nH]1	13529033	169304538	/nfs/dbraw/zinc/30/45/38/169304538.db2.gz	YSKUZVBSHIWEFK-UHFFFAOYSA-N	-1	0	128.091	-1.960	50	0	in-vitro	AAAARM
Nc1nc(=O)cn[n-]1	3070874	169304623	/nfs/dbraw/zinc/30/46/23/169304623.db2.gz	OWAYVVLCHUWASK-UHFFFAOYSA-N	-1	0	112.092	-1.253	50	0		AAAARM
Nc1nc(N)[n-]c(=O)n1	17968769	169305618	/nfs/dbraw/zinc/30/56/18/169305618.db2.gz	MASBWURJQFFLOO-UHFFFAOYSA-N	-1	0	127.107	-1.671	50	0	in-vitro	AAAARM
Nc1nc(N)nc(C(=O)[O-])n1	1263542	169305644	/nfs/dbraw/zinc/30/56/44/169305644.db2.gz	RIAHLLQDUDGKBF-UHFFFAOYSA-N	-1	0	155.117	-1.266	50	0		AAAARM
Nc1nc(N)nc(CC(=O)[O-])n1	1674446	169305934	/nfs/dbraw/zinc/30/59/34/169305934.db2.gz	OGRURUKWBQLASB-UHFFFAOYSA-N	-1	0	169.144	-1.337	50	0	in-vitro	AAAARM
Nc1nc2[n-]c(=O)c(=O)[nH]c2c(=O)[nH]1	18247079	169307400	/nfs/dbraw/zinc/30/74/00/169307400.db2.gz	SFLOGVVDXPCWGR-UHFFFAOYSA-N	-1	0	195.138	-2.118	50	0	biogenic,in-vitro	AAAARM
Nc1ncnc(=O)[n-]1	12358729	169307809	/nfs/dbraw/zinc/30/78/09/169307809.db2.gz	MFEFTTYGMZOIKO-UHFFFAOYSA-N	-1	0	112.092	-1.253	50	0	in-vitro	AAAARM
Nc1ncc(CC(=O)[O-])c(=O)[nH]1	14001667	169308377	/nfs/dbraw/zinc/30/83/77/169308377.db2.gz	NVRQNLJDHWJQLO-UHFFFAOYSA-N	-1	0	169.140	-1.021	50	0	in-vitro	AAAARM
Nc1ncn(CC(=O)[O-])n1	2537440	169309625	/nfs/dbraw/zinc/30/96/25/169309625.db2.gz	WNEPQGXFDUUWRF-UHFFFAOYSA-N	-1	0	142.118	-1.055	50	0		AAAARM
Nc1nnn(CC(=O)[O-])n1	4294607	169310699	/nfs/dbraw/zinc/31/06/99/169310699.db2.gz	UEADUMUDFLTHOI-UHFFFAOYSA-N	-1	0	143.106	-1.660	50	0	in-vitro	AAAARM
Nc1nnc(CCC(=O)[O-])c(=O)n1N	1487330	169311214	/nfs/dbraw/zinc/31/12/14/169311214.db2.gz	VYHRHHFRIHCAMH-UHFFFAOYSA-N	-1	0	199.170	-2.049	50	0		AAAARM
Nc1nonc1-n1cc(C(=O)[O-])nn1	23289000	169311491	/nfs/dbraw/zinc/31/14/91/169311491.db2.gz	LWKCRBWBBNLZSE-UHFFFAOYSA-N	-1	0	196.126	-1.069	50	0		AAAARM
Nc1nnnn1CC(=O)[O-]	4143886	169311706	/nfs/dbraw/zinc/31/17/06/169311706.db2.gz	ZCQDUSMMXXCYAS-UHFFFAOYSA-N	-1	0	143.106	-1.660	50	0	in-vitro	AAAARM
Nc1nonc1-c1nnnn1[O-]	6452769	169312043	/nfs/dbraw/zinc/31/20/43/169312043.db2.gz	AKVZWSYYSPLREI-UHFFFAOYSA-N	-1	0	169.104	-1.457	50	0		AAAARM
Nc1nonc1-c1nc(=O)o[n-]1	5753650	169312327	/nfs/dbraw/zinc/31/23/27/169312327.db2.gz	ZVEBCHRYOFQQGX-UHFFFAOYSA-N	-1	0	169.100	-1.005	50	0		AAAARM
Nn1cnnc(CCC(=O)[O-])c1=O	9577572	169313111	/nfs/dbraw/zinc/31/31/11/169313111.db2.gz	FGWUTYZEDUPMJG-UHFFFAOYSA-N	-1	0	184.155	-1.631	50	0		AAAARM
Nn1c(=O)[n-][nH]c1=O	4761831	169313487	/nfs/dbraw/zinc/31/34/87/169313487.db2.gz	BWFMTHGMFVQPSE-UHFFFAOYSA-N	-1	0	116.080	-2.422	50	0	in-vitro	AAAARM
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	100036172	169321632	/nfs/dbraw/zinc/32/16/32/169321632.db2.gz	IZSRJDGCGRAUAR-MROZADKFSA-N	-1	0	194.139	-3.285	50	0	endogenous,in-vitro	AAAARM
O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	100247797	169321965	/nfs/dbraw/zinc/32/19/65/169321965.db2.gz	IZSRJDGCGRAUAR-UOWFLXDJSA-N	-1	0	194.139	-3.285	50	0	endogenous,in-vitro	AAAARM
O=C([O-])C1=C[C@H](O)[C@@H](O)[C@@H](O)C1	4025808	169335563	/nfs/dbraw/zinc/33/55/63/169335563.db2.gz	JXOHGGNKMLTUBP-HCWXCVPCSA-N	-1	0	174.152	-1.516	50	0	biogenic,in-vitro	AAAARM
O=C([O-])C1=C[C@H](O)[C@H](O)[C@H](O)C1	9214237	169335672	/nfs/dbraw/zinc/33/56/72/169335672.db2.gz	JXOHGGNKMLTUBP-JKUQZMGJSA-N	-1	0	174.152	-1.516	50	0	biogenic,in-vitro	AAAARM
O=C([O-])C1=C[C@@H](O)[C@H](O)[C@H](O)C1	3870235	169335768	/nfs/dbraw/zinc/33/57/68/169335768.db2.gz	JXOHGGNKMLTUBP-PBXRRBTRSA-N	-1	0	174.152	-1.516	50	0	biogenic	AAAARM
O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H](O)C1	8681449	169335845	/nfs/dbraw/zinc/33/58/45/169335845.db2.gz	JXOHGGNKMLTUBP-KVQBGUIXSA-N	-1	0	174.152	-1.516	50	0	biogenic,in-vitro	AAAARM
O=C([O-])C1=C[C@@H](O)[C@H](O)[C@@H](O)C1	3870234	169335951	/nfs/dbraw/zinc/33/59/51/169335951.db2.gz	JXOHGGNKMLTUBP-SRQIZXRXSA-N	-1	0	174.152	-1.516	50	0	biogenic,in-vitro	AAAARM
O=C([O-])C1=C[C@H](O)[C@H](O)[C@@H](O)C1	5273809	169335999	/nfs/dbraw/zinc/33/59/99/169335999.db2.gz	JXOHGGNKMLTUBP-ZLUOBGJFSA-N	-1	0	174.152	-1.516	50	0	biogenic,in-vitro	AAAARM
O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@@H](O)C1	3870233	169336094	/nfs/dbraw/zinc/33/60/94/169336094.db2.gz	JXOHGGNKMLTUBP-NGJCXOISSA-N	-1	0	174.152	-1.516	50	0		AAAARM
O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1	3860720	169336227	/nfs/dbraw/zinc/33/62/27/169336227.db2.gz	JXOHGGNKMLTUBP-HSUXUTPPSA-N	-1	0	174.152	-1.516	50	0	endogenous,in-man	AAAARM
O=C([O-])CCN1CCNC(=O)C1	20000883	169338049	/nfs/dbraw/zinc/33/80/49/169338049.db2.gz	MEPQLYCZCYIEQT-UHFFFAOYSA-N	-1	0	172.184	-1.107	50	0		AAAARM
O=C([O-])CCS(=O)(=O)CCO	58252420	169338102	/nfs/dbraw/zinc/33/81/02/169338102.db2.gz	HEUFJVGFEDBEBO-UHFFFAOYSA-N	-1	0	182.197	-1.132	50	0		AAAARM
O=C([O-])CCN1C(=O)COCC1=O	13483726	169338274	/nfs/dbraw/zinc/33/82/74/169338274.db2.gz	NLPUMWSXDNXPMU-UHFFFAOYSA-N	-1	0	187.151	-1.154	50	0		AAAARM
O=C([O-])CC[C@@H]1NC(=O)CNC1=O	4899713	169339006	/nfs/dbraw/zinc/33/90/06/169339006.db2.gz	WFLSPLQAZRBQJX-BYPYZUCNSA-N	-1	0	186.167	-1.534	50	0	in-vitro	AAAARM
O=C([O-])CN1CC(=O)NC1=O	4384386	169339777	/nfs/dbraw/zinc/33/97/77/169339777.db2.gz	MYXWHYDWUWIFRA-UHFFFAOYSA-N	-1	0	158.113	-1.377	50	0	in-vitro	AAAARM
O=C([O-])CN1CCOCC1=O	45951876	169339857	/nfs/dbraw/zinc/33/98/57/169339857.db2.gz	SZUPCAZDKKJKEX-UHFFFAOYSA-N	-1	0	159.141	-1.070	50	0	in-vitro	AAAARM
O=C([O-])CN1C(=O)C=CC1=O	1510914	169339910	/nfs/dbraw/zinc/33/99/10/169339910.db2.gz	GBKPNGVKZQBPCZ-UHFFFAOYSA-N	-1	0	155.109	-1.004	50	0	in-vitro	AAAARM
O=C([O-])CN1CCS(=O)(=O)CC1	4323482	169339938	/nfs/dbraw/zinc/33/99/38/169339938.db2.gz	CEABBIBOUBCOPV-UHFFFAOYSA-N	-1	0	193.224	-1.199	50	0	in-vitro	AAAARM
O=C([O-])CN1C(=O)CNC1=S	71773083	169339965	/nfs/dbraw/zinc/33/99/65/169339965.db2.gz	DNSFRCSKVRZADF-UHFFFAOYSA-N	-1	0	174.181	-1.212	50	0		AAAARM
O=C([O-])CN1CCN(CCO)CC1	19735198	169340016	/nfs/dbraw/zinc/34/00/16/169340016.db2.gz	VCEKKKPFXABURR-UHFFFAOYSA-N	-1	0	188.227	-1.319	50	0	in-vitro	AAAARM
O=C([O-])CN1CCNC(=O)C1	4235044	169340063	/nfs/dbraw/zinc/34/00/63/169340063.db2.gz	FDDVFMDIVCWGKS-UHFFFAOYSA-N	-1	0	158.157	-1.497	50	0	in-vitro	AAAARM
O=C([O-])CN1CCOC(=O)C1	1295989	169340338	/nfs/dbraw/zinc/34/03/38/169340338.db2.gz	RCYMJALINOFPDJ-UHFFFAOYSA-N	-1	0	159.141	-1.070	50	0	in-vitro	AAAARM
O=C([O-])C[NH+](CCO)CC(=O)[O-]	2521573	169340345	/nfs/dbraw/zinc/34/03/45/169340345.db2.gz	JYXGIOKAKDAARW-UHFFFAOYSA-N	-1	0	177.156	-1.550	50	0	in-vitro	AAAARM
O=C([O-])CN1CNC(=S)NC1	2569230	169340366	/nfs/dbraw/zinc/34/03/66/169340366.db2.gz	AVMZRGSRFTWNMK-UHFFFAOYSA-N	-1	0	175.213	-1.234	50	0		AAAARM
O=C([O-])CN1C[C@@H](O)CC1=O	12647822	169340651	/nfs/dbraw/zinc/34/06/51/169340651.db2.gz	BMOXYLBGPIDAAN-BYPYZUCNSA-N	-1	0	159.141	-1.336	50	0	in-vitro	AAAARM
O=C([O-])CN1C(=O)COCC1=O	19093653	169340766	/nfs/dbraw/zinc/34/07/66/169340766.db2.gz	PVKKQZFUVVGWEX-UHFFFAOYSA-N	-1	0	173.124	-1.544	50	0	in-vitro	AAAARM
O=C([O-])CN1CCNCC1=O	39114992	169340769	/nfs/dbraw/zinc/34/07/69/169340769.db2.gz	VYKYEBFQKSINNA-UHFFFAOYSA-N	-1	0	158.157	-1.497	50	0	in-vitro	AAAARM
O=C([O-])CNC(=O)[C@@H]1CCC(=O)N1	4899615	169340923	/nfs/dbraw/zinc/34/09/23/169340923.db2.gz	HLPLTUJPJMFPMP-BYPYZUCNSA-N	-1	0	186.167	-1.534	50	0	in-vitro	AAAARM
O=C([O-])CNCC[NH2+]CC(=O)[O-]	19366193	169340973	/nfs/dbraw/zinc/34/09/73/169340973.db2.gz	IFQUWYZCAGRUJN-UHFFFAOYSA-N	-1	0	176.172	-1.665	50	0	in-vitro	AAAARM
O=C([O-])C[NH2+]CC(=O)[O-]	1769275	169341031	/nfs/dbraw/zinc/34/10/31/169341031.db2.gz	NBZBKCUXIYYUSX-UHFFFAOYSA-N	-1	0	133.103	-1.255	50	0	world	AAAARM
O=C([O-])CNC(=O)Cn1cncn1	20258592	169341057	/nfs/dbraw/zinc/34/10/57/169341057.db2.gz	JUKLRYHVSKOSMA-UHFFFAOYSA-N	-1	0	184.155	-1.521	50	0	in-vitro	AAAARM
O=C([O-])C[C@@H]([NH2+]CCO)C(=O)[O-]	22011314	169342258	/nfs/dbraw/zinc/34/22/58/169342258.db2.gz	NWVHTDWHXVPUEF-SCSAIBSYSA-N	-1	0	177.156	-1.504	50	0		AAAARM
O=C([O-])CS(=O)(=O)CCO	58257560	169342416	/nfs/dbraw/zinc/34/24/16/169342416.db2.gz	DKUUGBMWCZQNDW-UHFFFAOYSA-N	-1	0	168.170	-1.522	50	0		AAAARM
O=C([O-])C[C@@H](O)[C@@H](O)CO	32786033	169342440	/nfs/dbraw/zinc/34/24/40/169342440.db2.gz	VBUWJOHKCBQXNU-DMTCNVIQSA-N	-1	0	150.130	-1.825	50	0	in-man	AAAARM
O=C([O-])C[C@H](O)CO	3593479	169343079	/nfs/dbraw/zinc/34/30/79/169343079.db2.gz	DZAIOXUZHHTJKN-VKHMYHEASA-N	-1	0	120.104	-1.186	50	0	endogenous,in-man	AAAARM
O=C([O-])C[C@H](O)[C@H](O)CO	32786028	169343215	/nfs/dbraw/zinc/34/32/15/169343215.db2.gz	VBUWJOHKCBQXNU-IUYQGCFVSA-N	-1	0	150.130	-1.825	50	0	endogenous,in-man	AAAARM
O=C([O-])C[C@H]([NH2+]CCO)C(=O)[O-]	22011310	169343220	/nfs/dbraw/zinc/34/32/20/169343220.db2.gz	NWVHTDWHXVPUEF-BYPYZUCNSA-N	-1	0	177.156	-1.504	50	0		AAAARM
O=C([O-])C[C@H]1NC(=S)NC1=O	5411386	169343472	/nfs/dbraw/zinc/34/34/72/169343472.db2.gz	SFTCZYKYHDNYHY-UWTATZPHSA-N	-1	0	174.181	-1.166	50	0		AAAARM
O=C([O-])C[C@H]1NC(=O)NC1=O	901817	169343502	/nfs/dbraw/zinc/34/35/02/169343502.db2.gz	DQQLZADYSWBCOX-UWTATZPHSA-N	-1	0	158.113	-1.331	50	0	in-vitro	AAAARM
O=C([O-])C[C@H]1NCCNC1=O	4291486	169343514	/nfs/dbraw/zinc/34/35/14/169343514.db2.gz	DXJIRWKIYQMFBA-SCSAIBSYSA-N	-1	0	158.157	-1.451	50	0	in-vitro	AAAARM
O=C([O-])Cn1c(=O)cc[nH]c1=O	3394271	169344554	/nfs/dbraw/zinc/34/45/54/169344554.db2.gz	QFUOATLPSKJDGL-UHFFFAOYSA-N	-1	0	170.124	-1.379	50	0		AAAARM
O=C([O-])Cn1cc(F)c(=O)[nH]c1=O	1229666	169344563	/nfs/dbraw/zinc/34/45/63/169344563.db2.gz	CPMUSDZOVZYEJJ-UHFFFAOYSA-N	-1	0	188.114	-1.240	50	0	in-vitro	AAAARM
O=C([O-])Cn1cnnn1	967442	169344601	/nfs/dbraw/zinc/34/46/01/169344601.db2.gz	GRWAIJBHBCCLGS-UHFFFAOYSA-N	-1	0	128.091	-1.242	50	0	in-vitro	AAAARM
O=C([O-])Cn1ncnn1	31319659	169344620	/nfs/dbraw/zinc/34/46/20/169344620.db2.gz	ZYHXBGMQUWRUBE-UHFFFAOYSA-N	-1	0	128.091	-1.242	50	0	in-vitro	AAAARM
O=C([O-])Cn1ncn2nccc2c1=O	12394697	169344659	/nfs/dbraw/zinc/34/46/59/169344659.db2.gz	YBWSKZFXENCATM-UHFFFAOYSA-N	-1	0	194.150	-1.024	50	0	in-vitro	AAAARM
O=C([O-])Cn1cc(CO)nn1	22688833	169344775	/nfs/dbraw/zinc/34/47/75/169344775.db2.gz	CUCDGFYVAKSXCP-UHFFFAOYSA-N	-1	0	157.129	-1.145	50	0	in-vitro	AAAARM
O=C([O-])Cn1nnc(-n2cccn2)n1	49538525	169344782	/nfs/dbraw/zinc/34/47/82/169344782.db2.gz	MMSSKNWGJBZDCO-UHFFFAOYSA-N	-1	0	194.154	-1.057	50	0		AAAARM
O=C([O-])Cn1ccc(=O)[nH]c1=O	518398	169344929	/nfs/dbraw/zinc/34/49/29/169344929.db2.gz	ZFNQFXDDQAEAFI-UHFFFAOYSA-N	-1	0	170.124	-1.379	50	0	biogenic,in-vitro	AAAARM
O=C([O-])Cn1cn[nH]c1=O	95347496	169345348	/nfs/dbraw/zinc/34/53/48/169345348.db2.gz	OIVFVZXRMPZYJT-UHFFFAOYSA-N	-1	0	143.102	-1.344	50	0	in-vitro	AAAARM
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)CO	895289	169345556	/nfs/dbraw/zinc/34/55/56/169345556.db2.gz	QXKAIJAYHKCRRA-HZLVTQRSSA-N	-1	0	166.129	-2.854	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@@H](O)C[C@H](O)[C@H](O)CO	4803503	169345693	/nfs/dbraw/zinc/34/56/93/169345693.db2.gz	YGMNHEPVTNXLLS-VAYJURFESA-N	-1	0	180.156	-2.464	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@@H](O)[C@@H](O)CO	901058	169345772	/nfs/dbraw/zinc/34/57/72/169345772.db2.gz	JPIJQSOTBSSVTP-HRFVKAFMSA-N	-1	0	136.103	-2.215	50	0	in-vitro	AAAARM
O=C([O-])[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]1O	4521523	169345806	/nfs/dbraw/zinc/34/58/06/169345806.db2.gz	XECPAIJNBXCOBO-MMPJQOAZSA-N	-1	0	192.123	-2.921	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)CO	895291	169345815	/nfs/dbraw/zinc/34/58/15/169345815.db2.gz	QXKAIJAYHKCRRA-NUNKFHFFSA-N	-1	0	166.129	-2.854	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@@H](O)C[C@@H](O)CO	2011484	169345848	/nfs/dbraw/zinc/34/58/48/169345848.db2.gz	RSKGLBJVIAQRMC-DMTCNVIQSA-N	-1	0	150.130	-1.825	50	0		AAAARM
O=C([O-])[C@@H](O)CO	2040502	169345993	/nfs/dbraw/zinc/34/59/93/169345993.db2.gz	RBNPOMFGQQGHHO-REOHCLBHSA-N	-1	0	106.077	-1.576	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@@H]1/C(=C\CO)O[C@@H]2CC(=O)N12	4554508	169346041	/nfs/dbraw/zinc/34/60/41/169346041.db2.gz	HZZVJAQRINQKSD-YOLPIDDVSA-N	-1	0	199.162	-1.096	50	0		AAAARM
O=C([O-])[C@@H]1/C(=C\CO)O[C@H]2CC(=O)N21	4554509	169346100	/nfs/dbraw/zinc/34/61/00/169346100.db2.gz	HZZVJAQRINQKSD-VHTKQUJTSA-N	-1	0	199.162	-1.096	50	0		AAAARM
O=C([O-])[C@@H](O)[C@H](O)CO	901060	169346115	/nfs/dbraw/zinc/34/61/15/169346115.db2.gz	JPIJQSOTBSSVTP-GBXIJSLDSA-N	-1	0	136.103	-2.215	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@@H](O)CCO	2559503	169346154	/nfs/dbraw/zinc/34/61/54/169346154.db2.gz	UFYGCFHQAXXBCF-VKHMYHEASA-N	-1	0	120.104	-1.186	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@@H]1/C(=C/CO)O[C@@H]2CC(=O)N12	1169	169346253	/nfs/dbraw/zinc/34/62/53/169346253.db2.gz	HZZVJAQRINQKSD-VDESHTLQSA-N	-1	0	199.162	-1.096	50	0	biogenic,in-vitro	AAAARM
O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO	895294	169346306	/nfs/dbraw/zinc/34/63/06/169346306.db2.gz	QXKAIJAYHKCRRA-JJYYJPOSSA-N	-1	0	166.129	-2.854	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@@H](O)C[C@H](O)CO	2011483	169346395	/nfs/dbraw/zinc/34/63/95/169346395.db2.gz	RSKGLBJVIAQRMC-IMJSIDKUSA-N	-1	0	150.130	-1.825	50	0		AAAARM
O=C([O-])[C@@H]1CC(=O)N(CCO)C1	3643327	169346656	/nfs/dbraw/zinc/34/66/56/169346656.db2.gz	LYORUPRFHVMNOI-RXMQYKEDSA-N	-1	0	173.168	-1.088	50	0	in-vitro	AAAARM
O=C([O-])[C@@H]1CC(=O)N(n2cnnc2)C1	11757550	169347243	/nfs/dbraw/zinc/34/72/43/169347243.db2.gz	DZKBZMQTNUTHMQ-RXMQYKEDSA-N	-1	0	196.166	-1.153	50	0		AAAARM
O=C([O-])[C@@H]1CCS(=O)(=O)N1	5600171	169348020	/nfs/dbraw/zinc/34/80/20/169348020.db2.gz	CKMPIUWDWKULKJ-VKHMYHEASA-N	-1	0	165.170	-1.237	50	0	in-vitro	AAAARM
O=C([O-])[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-]	4203035	169348996	/nfs/dbraw/zinc/34/89/96/169348996.db2.gz	KMHDKGFRYVKQNW-ZXZARUISSA-N	-1	0	159.141	-1.009	50	0		AAAARM
O=C([O-])[C@@H]1CNC1=O	106843864	169349050	/nfs/dbraw/zinc/34/90/50/169349050.db2.gz	TUKBZULTJRRCPE-UWTATZPHSA-N	-1	0	115.088	-1.183	50	0		AAAARM
O=C([O-])[C@@H]1C[NH2+]C[C@H]1C(=O)[O-]	33685965	169349282	/nfs/dbraw/zinc/34/92/82/169349282.db2.gz	KMHDKGFRYVKQNW-QWWZWVQMSA-N	-1	0	159.141	-1.009	50	0		AAAARM
O=C([O-])[C@@H]1CS(=O)(=O)CCN1	14766376	169349305	/nfs/dbraw/zinc/34/93/05/169349305.db2.gz	PPAKHTONXJJHHK-BYPYZUCNSA-N	-1	0	179.197	-1.542	50	0	in-vitro	AAAARM
O=C([O-])[C@@H]1NCCNC1=O	15442539	169349538	/nfs/dbraw/zinc/34/95/38/169349538.db2.gz	GNDQTDPZWUAOIW-GSVOUGTGSA-N	-1	0	144.130	-1.841	50	0	in-vitro	AAAARM
O=C([O-])[C@@H]1NCC[NH2+][C@H]1C(=O)[O-]	21297301	169349680	/nfs/dbraw/zinc/34/96/80/169349680.db2.gz	ZLSOKZQPVJYNKB-QWWZWVQMSA-N	-1	0	174.156	-1.914	50	0		AAAARM
O=C([O-])[C@@H]1C[C@H]([P@](=O)([O-])O)C[NH2+]1	35034910	169349855	/nfs/dbraw/zinc/34/98/55/169349855.db2.gz	MWVNKKCYYJUERJ-IMJSIDKUSA-N	-1	0	195.111	-1.021	50	0		AAAARM
O=C([O-])[C@@H]1Cn2c(n[nH]c2=O)CN1	39115057	169350115	/nfs/dbraw/zinc/35/01/15/169350115.db2.gz	RVABGCUDEVAWPY-VKHMYHEASA-N	-1	0	184.155	-1.872	50	0		AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	3869801	169350292	/nfs/dbraw/zinc/35/02/92/169350292.db2.gz	AEMOLEFTQBMNLQ-IJAWEHMJSA-N	-1	0	194.139	-3.129	50	0	in-vitro	AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	257357888	169350331	/nfs/dbraw/zinc/35/03/31/169350331.db2.gz	QPIYPWGWBLCOPY-BYAXKYIWSA-N	-1	0	164.113	-2.490	50	0		AAAARM
O=C([O-])[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	71755581	169350335	/nfs/dbraw/zinc/35/03/35/169350335.db2.gz	AEMOLEFTQBMNLQ-ORELYVPDSA-N	-1	0	194.139	-3.129	50	0	endogenous,in-vitro	AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	257357887	169350364	/nfs/dbraw/zinc/35/03/64/169350364.db2.gz	QPIYPWGWBLCOPY-BTBJRMHISA-N	-1	0	164.113	-2.490	50	0		AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	53683417	169350368	/nfs/dbraw/zinc/35/03/68/169350368.db2.gz	AEMOLEFTQBMNLQ-HEIGXJMLSA-N	-1	0	194.139	-3.129	50	0	endogenous,in-vitro	AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	71755583	169350370	/nfs/dbraw/zinc/35/03/70/169350370.db2.gz	AEMOLEFTQBMNLQ-FOSXNRGSSA-N	-1	0	194.139	-3.129	50	0		AAAARM
O=C([O-])[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	4097162	169350373	/nfs/dbraw/zinc/35/03/73/169350373.db2.gz	AEMOLEFTQBMNLQ-VCSGLWQLSA-N	-1	0	194.139	-3.129	50	0	in-vivo	AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O	14584282	169350434	/nfs/dbraw/zinc/35/04/34/169350434.db2.gz	QPIYPWGWBLCOPY-JHPWVXFVSA-N	-1	0	164.113	-2.490	50	0		AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	4097165	169350467	/nfs/dbraw/zinc/35/04/67/169350467.db2.gz	AEMOLEFTQBMNLQ-LJNUJOFLSA-N	-1	0	194.139	-3.129	50	0	in-vitro	AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	901236	169350477	/nfs/dbraw/zinc/35/04/77/169350477.db2.gz	AEMOLEFTQBMNLQ-JEYAIUFBSA-N	-1	0	194.139	-3.129	50	0		AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	104372385	169350493	/nfs/dbraw/zinc/35/04/93/169350493.db2.gz	QPIYPWGWBLCOPY-ZANMDIOTSA-N	-1	0	164.113	-2.490	50	0		AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	3869800	169350503	/nfs/dbraw/zinc/35/05/03/169350503.db2.gz	AEMOLEFTQBMNLQ-URDJKYRMSA-N	-1	0	194.139	-3.129	50	0	in-vitro	AAAARM
O=C([O-])[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	3869799	169350509	/nfs/dbraw/zinc/35/05/09/169350509.db2.gz	AEMOLEFTQBMNLQ-TVSWGBMESA-N	-1	0	194.139	-3.129	50	0		AAAARM
O=C([O-])[C@H](O)CO	895140	169350599	/nfs/dbraw/zinc/35/05/99/169350599.db2.gz	RBNPOMFGQQGHHO-UWTATZPHSA-N	-1	0	106.077	-1.576	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H](O)C[C@@H](O)CO	2011486	169350660	/nfs/dbraw/zinc/35/06/60/169350660.db2.gz	RSKGLBJVIAQRMC-QWWZWVQMSA-N	-1	0	150.130	-1.825	50	0		AAAARM
O=C([O-])[C@H](O)C[C@H](O)CO	2011485	169350690	/nfs/dbraw/zinc/35/06/90/169350690.db2.gz	RSKGLBJVIAQRMC-IUYQGCFVSA-N	-1	0	150.130	-1.825	50	0		AAAARM
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)CO	8551175	169350702	/nfs/dbraw/zinc/35/07/02/169350702.db2.gz	QXKAIJAYHKCRRA-FLRLBIABSA-N	-1	0	166.129	-2.854	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H]1/C(=C\CO)O[C@H]2CC(=O)N21	4554511	169350789	/nfs/dbraw/zinc/35/07/89/169350789.db2.gz	HZZVJAQRINQKSD-AUISVJPASA-N	-1	0	199.162	-1.096	50	0		AAAARM
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)C(=O)CO	100247800	169350802	/nfs/dbraw/zinc/35/08/02/169350802.db2.gz	IZSRJDGCGRAUAR-VPENINKCSA-N	-1	0	194.139	-3.285	50	0	endogenous,in-vitro	AAAARM
O=C([O-])[C@H](O)[C@@H](O)CO	901061	169350833	/nfs/dbraw/zinc/35/08/33/169350833.db2.gz	JPIJQSOTBSSVTP-STHAYSLISA-N	-1	0	136.103	-2.215	50	0	endogenous,fda	AAAARM
O=C([O-])[C@H](O)CCO	3651026	169350867	/nfs/dbraw/zinc/35/08/67/169350867.db2.gz	UFYGCFHQAXXBCF-GSVOUGTGSA-N	-1	0	120.104	-1.186	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H]1/C(=C\CO)O[C@@H]2CC(=O)N21	4554510	169350879	/nfs/dbraw/zinc/35/08/79/169350879.db2.gz	HZZVJAQRINQKSD-INJCQMSSSA-N	-1	0	199.162	-1.096	50	0	in-vitro	AAAARM
O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	5131976	169350904	/nfs/dbraw/zinc/35/09/04/169350904.db2.gz	RGHNJXZEOKUKBD-MGCNEYSASA-N	-1	0	196.155	-3.493	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)CO	8551174	169350944	/nfs/dbraw/zinc/35/09/44/169350944.db2.gz	QXKAIJAYHKCRRA-PZGQECOJSA-N	-1	0	166.129	-2.854	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	1531008	169350980	/nfs/dbraw/zinc/35/09/80/169350980.db2.gz	RGHNJXZEOKUKBD-SQOUGZDYSA-N	-1	0	196.155	-3.493	50	0	endogenous,fda	AAAARM
O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO	100247807	169351046	/nfs/dbraw/zinc/35/10/46/169351046.db2.gz	IZSRJDGCGRAUAR-VAYJURFESA-N	-1	0	194.139	-3.285	50	0	endogenous,in-vitro	AAAARM
O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)CO	8551176	169351047	/nfs/dbraw/zinc/35/10/47/169351047.db2.gz	QXKAIJAYHKCRRA-YVZJFKFKSA-N	-1	0	166.129	-2.854	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21	3830569	169351072	/nfs/dbraw/zinc/35/10/72/169351072.db2.gz	HZZVJAQRINQKSD-PBFISZAISA-N	-1	0	199.162	-1.096	50	0	biogenic,fda	AAAARM
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	5131990	169351095	/nfs/dbraw/zinc/35/10/95/169351095.db2.gz	RGHNJXZEOKUKBD-KKQCNMDGSA-N	-1	0	196.155	-3.493	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H](O)[C@H](O)CO	901063	169351101	/nfs/dbraw/zinc/35/11/01/169351101.db2.gz	JPIJQSOTBSSVTP-PWNYCUMCSA-N	-1	0	136.103	-2.215	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H](O)[C@H](O)[C@H](O)CO	2568069	169351125	/nfs/dbraw/zinc/35/11/25/169351125.db2.gz	QXKAIJAYHKCRRA-BXXZVTAOSA-N	-1	0	166.129	-2.854	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H]1CC(=O)N(CCO)C1	3643328	169351620	/nfs/dbraw/zinc/35/16/20/169351620.db2.gz	LYORUPRFHVMNOI-YFKPBYRVSA-N	-1	0	173.168	-1.088	50	0	in-vitro	AAAARM
O=C([O-])[C@H]1CC(=O)N(n2cnnc2)C1	11757549	169352192	/nfs/dbraw/zinc/35/21/92/169352192.db2.gz	DZKBZMQTNUTHMQ-YFKPBYRVSA-N	-1	0	196.166	-1.153	50	0		AAAARM
O=C([O-])[C@H]1CCS(=O)(=O)N1	12649690	169352753	/nfs/dbraw/zinc/35/27/53/169352753.db2.gz	CKMPIUWDWKULKJ-GSVOUGTGSA-N	-1	0	165.170	-1.237	50	0	in-vitro	AAAARM
O=C([O-])[C@H]1CS(=O)(=O)CCN1	14766378	169353562	/nfs/dbraw/zinc/35/35/62/169353562.db2.gz	PPAKHTONXJJHHK-SCSAIBSYSA-N	-1	0	179.197	-1.542	50	0	in-vitro	AAAARM
O=C([O-])[C@H]1[NH2+]CCN[C@H]1C(=O)[O-]	23477006	169354311	/nfs/dbraw/zinc/35/43/11/169354311.db2.gz	ZLSOKZQPVJYNKB-ZXZARUISSA-N	-1	0	174.156	-1.914	50	0		AAAARM
O=C([O-])[C@H]1[NH2+]C[C@@H]2O[N-]C(=O)[C@H]12	13801167	169354449	/nfs/dbraw/zinc/35/44/49/169354449.db2.gz	XJSXFNHFIBCTDU-HZLVTQRSSA-N	-1	0	172.140	-1.911	50	0	in-vitro	AAAARM
O=C([O-])[C@H]1NCC[NH2+][C@@H]1C(=O)[O-]	19366540	169354515	/nfs/dbraw/zinc/35/45/15/169354515.db2.gz	ZLSOKZQPVJYNKB-IMJSIDKUSA-N	-1	0	174.156	-1.914	50	0		AAAARM
O=C1[N-]O[C@H]2[C@@H]1C[NH2+][C@@H]2C(=O)[O-]	7992849	169354650	/nfs/dbraw/zinc/35/46/50/169354650.db2.gz	IOOKKDXVJPSSSC-HZLVTQRSSA-N	-1	0	172.140	-1.071	50	0	in-vitro	AAAARM
O=C([O-])[C@H]1[NH2+]C[C@@H]2[C@H](C(=O)[O-])[C@H]12	3995766	169354722	/nfs/dbraw/zinc/35/47/22/169354722.db2.gz	UNNFLFDQCHJXPI-QTBDOELSSA-N	-1	0	171.152	-1.010	50	0	in-vitro	AAAARM
O=C([O-])[C@H]1NCCNC1=O	15442541	169354791	/nfs/dbraw/zinc/35/47/91/169354791.db2.gz	GNDQTDPZWUAOIW-VKHMYHEASA-N	-1	0	144.130	-1.841	50	0	in-vitro	AAAARM
O=C([O-])[C@H]1C[C@H](C(=O)[O-])[NH2+]1	2567715	169354896	/nfs/dbraw/zinc/35/48/96/169354896.db2.gz	JMVIGOFRIJJUAW-PWNYCUMCSA-N	-1	0	145.114	-1.114	50	0	in-vitro	AAAARM
O=C([O-])[C@H]1Cn2c(n[nH]c2=O)CN1	39115056	169354999	/nfs/dbraw/zinc/35/49/99/169354999.db2.gz	RVABGCUDEVAWPY-GSVOUGTGSA-N	-1	0	184.155	-1.872	50	0		AAAARM
O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	4213449	169355073	/nfs/dbraw/zinc/35/50/73/169355073.db2.gz	AEMOLEFTQBMNLQ-WAXACMCWSA-N	-1	0	194.139	-3.129	50	0	endogenous,world	AAAARM
O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	4097542	169355110	/nfs/dbraw/zinc/35/51/10/169355110.db2.gz	AEMOLEFTQBMNLQ-DTEWXJGMSA-N	-1	0	194.139	-3.129	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	4228259	169355111	/nfs/dbraw/zinc/35/51/11/169355111.db2.gz	AEMOLEFTQBMNLQ-BKBMJHBISA-N	-1	0	194.139	-3.129	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	4097543	169355123	/nfs/dbraw/zinc/35/51/23/169355123.db2.gz	AEMOLEFTQBMNLQ-QIUUJYRFSA-N	-1	0	194.139	-3.129	50	0	endogenous,in-vivo	AAAARM
O=C([O-])c1c[nH]c(=O)[nH]c1=O	901606	169355999	/nfs/dbraw/zinc/35/59/99/169355999.db2.gz	ZXYAAVBXHKCJJB-UHFFFAOYSA-N	-1	0	156.097	-1.239	50	0	endogenous,in-vitro	AAAARM
O=C([O-])c1cn(CCO)nn1	36379848	169359001	/nfs/dbraw/zinc/35/90/01/169359001.db2.gz	BNFYIPJNVQYQDM-UHFFFAOYSA-N	-1	0	157.129	-1.031	50	0	in-vitro	AAAARM
O=c1cc([O-])[nH]c(=O)[nH]1	5187769	169368204	/nfs/dbraw/zinc/36/82/04/169368204.db2.gz	HNYOPLTXPVRDBG-UHFFFAOYSA-N	-1	0	128.087	-1.053	50	0	endogenous,world	AAAARM
O=C1CC(C(=O)[O-])=NN1	19702352	169369043	/nfs/dbraw/zinc/36/90/43/169369043.db2.gz	YKJJEZSCAQDLOD-UHFFFAOYSA-N	-1	0	128.087	-1.053	50	0		AAAARM
O=C1CN[C@@H](C(=O)[O-])CN1	76576471	169378300	/nfs/dbraw/zinc/37/83/00/169378300.db2.gz	CJFBRFWMGHQBFJ-GSVOUGTGSA-N	-1	0	144.130	-1.841	50	0	in-vitro	AAAARM
O=C1CN[C@H](C(=O)[O-])CN1	76576478	169378418	/nfs/dbraw/zinc/37/84/18/169378418.db2.gz	CJFBRFWMGHQBFJ-VKHMYHEASA-N	-1	0	144.130	-1.841	50	0	in-vitro	AAAARM
O=C1CNC[C@@H](C(=O)[O-])N1	38540697	169378491	/nfs/dbraw/zinc/37/84/91/169378491.db2.gz	YFTIUIRRLXUUIK-VKHMYHEASA-N	-1	0	144.130	-1.841	50	0		AAAARM
O=C1CNC[C@H](C(=O)[O-])N1	38540696	169378958	/nfs/dbraw/zinc/37/89/58/169378958.db2.gz	YFTIUIRRLXUUIK-GSVOUGTGSA-N	-1	0	144.130	-1.841	50	0		AAAARM
O=C1CS(=O)(=O)[N-]C(=O)N1	71774318	169379421	/nfs/dbraw/zinc/37/94/21/169379421.db2.gz	JPCGXTWIIKBSQB-UHFFFAOYSA-N	-1	0	164.142	-1.640	50	0		AAAARM
O=C1C[C@@H](C(=O)[O-])NN1	39216606	169380109	/nfs/dbraw/zinc/38/01/09/169380109.db2.gz	ZPNZAGCCZRYCGZ-REOHCLBHSA-N	-1	0	130.103	-1.536	50	0		AAAARM
O=C1C[C@@H](C(=O)[O-])NC(=O)N1	3869850	169380281	/nfs/dbraw/zinc/38/02/81/169380281.db2.gz	UFIVEPVSAGBUSI-REOHCLBHSA-N	-1	0	158.113	-1.331	50	0	endogenous,in-man	AAAARM
O=C1C[C@@H](C(=O)[O-])NC(=S)N1	5426374	169380627	/nfs/dbraw/zinc/38/06/27/169380627.db2.gz	NQHUURCQMWOKLE-REOHCLBHSA-N	-1	0	174.181	-1.166	50	0		AAAARM
O=C1C[C@@H](C(=O)[O-])C(=O)N1	34067196	169380801	/nfs/dbraw/zinc/38/08/01/169380801.db2.gz	AZPXZTOCIRKBSJ-UWTATZPHSA-N	-1	0	143.098	-1.266	50	0	in-vitro	AAAARM
O=C1C[C@@H](C(=O)[O-])CNN1	96029641	169380886	/nfs/dbraw/zinc/38/08/86/169380886.db2.gz	SKLOQXXKXKYLRK-GSVOUGTGSA-N	-1	0	144.130	-1.288	50	0		AAAARM
O=C1C[C@@H](C(=O)[O-])N1	4977734	169380899	/nfs/dbraw/zinc/38/08/99/169380899.db2.gz	YSPMLLKKKHCTBN-REOHCLBHSA-N	-1	0	115.088	-1.041	50	0	in-vitro	AAAARM
O=C1C[C@H](C(=O)[O-])NN1	39216605	169382065	/nfs/dbraw/zinc/38/20/65/169382065.db2.gz	ZPNZAGCCZRYCGZ-UWTATZPHSA-N	-1	0	130.103	-1.536	50	0		AAAARM
O=C1C[C@H](C(=O)[O-])N1	4977730	169382157	/nfs/dbraw/zinc/38/21/57/169382157.db2.gz	YSPMLLKKKHCTBN-UWTATZPHSA-N	-1	0	115.088	-1.041	50	0	in-vitro	AAAARM
O=C1C[C@H](C(=O)[O-])NC(=O)N1	895194	169382270	/nfs/dbraw/zinc/38/22/70/169382270.db2.gz	UFIVEPVSAGBUSI-UWTATZPHSA-N	-1	0	158.113	-1.331	50	0	endogenous,in-man	AAAARM
O=C1C[C@H](C(=O)[O-])CNN1	96029640	169382281	/nfs/dbraw/zinc/38/22/81/169382281.db2.gz	SKLOQXXKXKYLRK-VKHMYHEASA-N	-1	0	144.130	-1.288	50	0		AAAARM
O=C1C[C@H](C(=O)[O-])C(=O)N1	100666446	169382482	/nfs/dbraw/zinc/38/24/82/169382482.db2.gz	AZPXZTOCIRKBSJ-REOHCLBHSA-N	-1	0	143.098	-1.266	50	0	in-vitro	AAAARM
O=C1C[C@H](C(=O)[O-])NC(=S)N1	6158188	169382537	/nfs/dbraw/zinc/38/25/37/169382537.db2.gz	NQHUURCQMWOKLE-UWTATZPHSA-N	-1	0	174.181	-1.166	50	0		AAAARM
O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O	4095505	169382552	/nfs/dbraw/zinc/38/25/52/169382552.db2.gz	WVMWZWGZRAXUBK-SYTVJDICSA-N	-1	0	190.151	-2.113	50	0	endogenous,in-man	AAAARM
O=C1[N-]C(=O)C(=O)C(=O)N1	1631379	169384121	/nfs/dbraw/zinc/38/41/21/169384121.db2.gz	HIMXGTXNXJYFGB-UHFFFAOYSA-N	-1	0	142.070	-1.238	50	0	endogenous,in-man	AAAARM
O=C1[N-]C(=O)C(=O)N1	1700191	169384307	/nfs/dbraw/zinc/38/43/07/169384307.db2.gz	ZFLIKDUSUDBGCD-UHFFFAOYSA-N	-1	0	114.060	-1.648	50	0	in-vitro	AAAARM
O=C1NC[C@@H](C(=O)[O-])N1	2140996	169387150	/nfs/dbraw/zinc/38/71/50/169387150.db2.gz	KZKRPYCBSZIQKN-REOHCLBHSA-N	-1	0	130.103	-1.248	50	0	in-vitro	AAAARM
O=C1NC[C@H](C(=O)[O-])N1	2140998	169387550	/nfs/dbraw/zinc/38/75/50/169387550.db2.gz	KZKRPYCBSZIQKN-UWTATZPHSA-N	-1	0	130.103	-1.248	50	0	in-vitro	AAAARM
O=C1N[C@@H]2[N-]c3nonc3N[C@H]2N1	3662018	169388042	/nfs/dbraw/zinc/38/80/42/169388042.db2.gz	YLXCBAFUMLKMFK-LWMBPPNESA-N	-1	0	182.143	-1.128	50	0		AAAARM
O=C1N[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	71775078	169388522	/nfs/dbraw/zinc/38/85/22/169388522.db2.gz	YEWOHTVJCCDCCS-LKELSTGYSA-N	-1	0	191.139	-3.348	50	0		AAAARM
O=C1N[C@@H]2[N-]c3nonc3N[C@@H]2N1	13464824	169388714	/nfs/dbraw/zinc/38/87/14/169388714.db2.gz	YLXCBAFUMLKMFK-XIXRPRMCSA-N	-1	0	182.143	-1.128	50	0		AAAARM
O=C1N[C@H]2[N-]c3nonc3N[C@@H]2N1	3662019	169389833	/nfs/dbraw/zinc/38/98/33/169389833.db2.gz	YLXCBAFUMLKMFK-JCYAYHJZSA-N	-1	0	182.143	-1.128	50	0		AAAARM
O=CO[C@H]1C[C@H](C(=O)[O-])N(C=O)C1	220729275	169399136	/nfs/dbraw/zinc/39/91/36/169399136.db2.gz	DVZWZLHIJNIVKR-NTSWFWBYSA-N	-1	0	187.151	-1.157	50	0		AAAARM
O=CO[C@@H]1C[C@@H](C(=O)[O-])N(C=O)C1	220729211	169399222	/nfs/dbraw/zinc/39/92/22/169399222.db2.gz	DVZWZLHIJNIVKR-RITPCOANSA-N	-1	0	187.151	-1.157	50	0		AAAARM
O=CO[C@H]1C[C@@H](C(=O)[O-])N(C=O)C1	220729140	169399513	/nfs/dbraw/zinc/39/95/13/169399513.db2.gz	DVZWZLHIJNIVKR-WDSKDSINSA-N	-1	0	187.151	-1.157	50	0		AAAARM
O=CO[C@@H]1C[C@H](C(=O)[O-])N(C=O)C1	220729339	169399521	/nfs/dbraw/zinc/39/95/21/169399521.db2.gz	DVZWZLHIJNIVKR-PHDIDXHHSA-N	-1	0	187.151	-1.157	50	0		AAAARM
O=CNc1c[nH]c(=O)[nH]c1=O	1093403	169399744	/nfs/dbraw/zinc/39/97/44/169399744.db2.gz	GGKBWUFSAPPWCU-UHFFFAOYSA-N	-1	0	155.113	-1.369	50	0		AAAARM
O=S(=O)([O-])C[C@@H](O)CO	1603749	169411960	/nfs/dbraw/zinc/41/19/60/169411960.db2.gz	YPFUJZAAZJXMIP-VKHMYHEASA-N	-1	0	156.159	-1.773	50	0	in-vitro	AAAARM
O=C([O-])Cc1cc(=O)[nH]c(=O)[nH]1	403617	170995621	/nfs/dbraw/zinc/99/56/21/170995621.db2.gz	NQAUNZZEYKWTHM-UHFFFAOYSA-N	-1	0	170.124	-1.310	50	0	in-vivo	AAAARM
O=C([O-])C(=O)C[C@H](O)CO	1532725	170997395	/nfs/dbraw/zinc/99/73/95/170997395.db2.gz	UQIGQRSJIKIPKZ-VKHMYHEASA-N	-1	0	148.114	-1.617	50	0	in-vitro	AAAARM
O=C([O-])C(=O)C[C@H](O)[C@@H](O)CO	1532570	170997396	/nfs/dbraw/zinc/99/73/96/170997396.db2.gz	WPAMZTWLKIDIOP-UCORVYFPSA-N	-1	0	178.140	-2.256	50	0	in-vivo,metabolite	AAAARM
O=C([O-])C(=O)C[C@@H](O)[C@@H](O)CO	1532571	170997535	/nfs/dbraw/zinc/99/75/35/170997535.db2.gz	WPAMZTWLKIDIOP-WUJLRWPWSA-N	-1	0	178.140	-2.256	50	0	in-vitro,metabolite	AAAARM
O=C([O-])C(=O)C[C@@H](O)[C@H](O)CO	1532569	170997779	/nfs/dbraw/zinc/99/77/79/170997779.db2.gz	WPAMZTWLKIDIOP-NQXXGFSBSA-N	-1	0	178.140	-2.256	50	0	endogenous,in-man	AAAARM
O=C([O-])Cc1c[nH]c(=O)[nH]c1=O	1678487	171000251	/nfs/dbraw/zinc/00/02/51/171000251.db2.gz	ZVGODTQUYAKZMK-UHFFFAOYSA-N	-1	0	170.124	-1.310	50	0	in-vitro	AAAARM
O=c1c([O-])c(O)c1=O	1714721	171001645	/nfs/dbraw/zinc/00/16/45/171001645.db2.gz	PWEBUXCTKOWPCW-UHFFFAOYSA-N	-1	0	114.056	-1.306	50	0	in-vitro	AAAARM
O=C1[N-]C(=O)C(O)(O)C(=O)N1	1755999	171002923	/nfs/dbraw/zinc/00/29/23/171002923.db2.gz	ZIIHZVKHFWOENY-UHFFFAOYSA-N	-1	0	160.085	-2.967	50	0		AAAARM
COC(=O)c1[nH]c(=O)[n-]c(=O)c1F	1847070	171003050	/nfs/dbraw/zinc/00/30/50/171003050.db2.gz	HVRPGESTLCRKKH-UHFFFAOYSA-N	-1	0	188.114	-1.011	50	0		AAAARM
[NH3+]CC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	2169919	171004934	/nfs/dbraw/zinc/00/49/34/171004934.db2.gz	SCCPDJAQCXWPTF-GSVOUGTGSA-N	-1	0	190.155	-2.011	50	0	endogenous,in-man	AAAARM
O=c1c([O-])c(O)c(=O)c1=O	2556258	171007387	/nfs/dbraw/zinc/00/73/87/171007387.db2.gz	RBSLJAJQOVYTRQ-UHFFFAOYSA-N	-1	0	142.066	-1.946	50	0	in-vitro	AAAARM
O=C([O-])C(=O)Nc1nc[nH]n1	3170197	171009195	/nfs/dbraw/zinc/00/91/95/171009195.db2.gz	ZLULGZHCEBJTDZ-UHFFFAOYSA-N	-1	0	156.101	-1.172	50	0		AAAARM
O=C([O-])C[C@@H]1NCCNC1=O	4291485	171011771	/nfs/dbraw/zinc/01/17/71/171011771.db2.gz	DXJIRWKIYQMFBA-BYPYZUCNSA-N	-1	0	158.157	-1.451	50	0	in-vitro	AAAARM
[O-]n1nnnc1-c1cnon1	4728868	171013981	/nfs/dbraw/zinc/01/39/81/171013981.db2.gz	ZFKSUHPWXYCEKM-UHFFFAOYSA-N	-1	0	154.089	-1.040	50	0		AAAARM
n1nc([N-]c2nn[nH]n2)n[nH]1	4575351	171014086	/nfs/dbraw/zinc/01/40/86/171014086.db2.gz	RVXHYSAOMMVOCQ-UHFFFAOYSA-N	-1	0	153.109	-1.544	50	0		AAAARM
O=C([O-])C[C@@H]1NC(=O)CNC1=O	4899709	171014970	/nfs/dbraw/zinc/01/49/70/171014970.db2.gz	STTIAONCINEOLF-VKHMYHEASA-N	-1	0	172.140	-1.924	50	0	in-vitro	AAAARM
O=c1[n-]c(=O)o[nH]1	5706506	171017832	/nfs/dbraw/zinc/01/78/32/171017832.db2.gz	XDENVSFWQSKKLZ-UHFFFAOYSA-N	-1	0	102.049	-1.344	50	0		AAAARM
COC(=O)[C@H]1CCS(=O)(=O)N1	117036581	171018583	/nfs/dbraw/zinc/01/85/83/171018583.db2.gz	UETBQZUGBOZWRA-SCSAIBSYSA-N	-1	0	179.197	-1.149	50	0	in-vitro	AAAARM
O=c1[n-][nH]c(=O)[nH]1	6090867	171019713	/nfs/dbraw/zinc/01/97/13/171019713.db2.gz	UDATXMIGEVPXTR-UHFFFAOYSA-N	-1	0	101.065	-1.609	50	0	in-vitro	AAAARM
O=C([O-])C(O)O	6660936	171020723	/nfs/dbraw/zinc/02/07/23/171020723.db2.gz	GOCCREQJUBABAL-UHFFFAOYSA-N	-1	0	92.050	-1.618	50	0		AAAARM
O=c1[n-][nH]c(=O)c2[nH]cnc12	12428239	171025402	/nfs/dbraw/zinc/02/54/02/171025402.db2.gz	GOKGXTNRIXSKPF-UHFFFAOYSA-N	-1	0	152.113	-1.061	50	0	in-vitro	AAAARM
O=c1nc[nH]c(=O)[n-]1	17315051	171032304	/nfs/dbraw/zinc/03/23/04/171032304.db2.gz	GEWRKGDRYZIFNP-UHFFFAOYSA-N	-1	0	113.076	-1.130	50	0	in-vitro	AAAARM
O=c1cn[nH]c(=O)[n-]1	18130792	171032501	/nfs/dbraw/zinc/03/25/01/171032501.db2.gz	SSPYSWLZOPCOLO-UHFFFAOYSA-N	-1	0	113.076	-1.130	50	0	in-vitro	AAAARM
CN(C)c1nc(=O)[n-]c(=O)[nH]1	18194808	171032798	/nfs/dbraw/zinc/03/27/98/171032798.db2.gz	KLZJOORFZITGGW-UHFFFAOYSA-N	-1	0	156.145	-1.476	50	0		AAAARM
O=c1[n-]c(=O)[nH]c(=O)[nH]1	18044615	171033005	/nfs/dbraw/zinc/03/30/05/171033005.db2.gz	ZFSLODLOARCGLH-UHFFFAOYSA-N	-1	0	129.075	-2.249	50	0	biogenic,in-man	AAAARM
O=c1[n-]c(=O)c(SCCO)n[nH]1	19301479	171033566	/nfs/dbraw/zinc/03/35/66/171033566.db2.gz	BSMQMHPIFZYPGB-UHFFFAOYSA-N	-1	0	189.196	-1.457	50	0	in-vivo	AAAARM
O=C([O-])C(=O)N1CCOCC1	19092483	171033640	/nfs/dbraw/zinc/03/36/40/171033640.db2.gz	PNEYYXXAPCEGCL-UHFFFAOYSA-N	-1	0	159.141	-1.070	50	0	in-vitro	AAAARM
Nc1[nH][nH]c(=O)c1C(=O)[O-]	19737344	171036091	/nfs/dbraw/zinc/03/60/91/171036091.db2.gz	DUQFAQHENFQMTA-UHFFFAOYSA-N	-1	0	143.102	-1.017	50	0		AAAARM
CN1C(=O)C(=O)N(CC(=O)[O-])C1=O	22150310	171042149	/nfs/dbraw/zinc/04/21/49/171042149.db2.gz	DBEMFGLKJCRBRS-UHFFFAOYSA-N	-1	0	186.123	-1.508	50	0	biogenic	AAAARM
O=C([O-])C(CO)(CO)CO	38482079	171069023	/nfs/dbraw/zinc/06/90/23/171069023.db2.gz	WACQLQIAUWURGA-UHFFFAOYSA-N	-1	0	150.130	-1.966	50	0		AAAARM
O=C1[N-]S(=O)(=O)CCN1	71773645	171108610	/nfs/dbraw/zinc/10/86/10/171108610.db2.gz	UDGPVCFISKTWHT-UHFFFAOYSA-N	-1	0	150.159	-1.167	50	0		AAAARM
O=C([O-])[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O	71773893	171108683	/nfs/dbraw/zinc/10/86/83/171108683.db2.gz	AHCUQBDGRGSSEA-AMYPTYOASA-N	-1	0	194.139	-3.128	50	0		AAAARM
O=C([O-])C[C@H]1CS(=O)(=O)CCN1	74941955	171111726	/nfs/dbraw/zinc/11/17/26/171111726.db2.gz	PCUGNWPHLMMPCS-YFKPBYRVSA-N	-1	0	193.224	-1.152	50	0	in-vitro	AAAARM
CN(C)c1n[nH]c(=O)[n-]c1=O	16121536	171135398	/nfs/dbraw/zinc/13/53/98/171135398.db2.gz	WFGXRCYNKCGOPE-UHFFFAOYSA-N	-1	0	156.145	-1.476	50	0	biogenic,in-vitro	AAAARM
O=C([O-])c1nnn2c1C(=O)NCC2	96032001	171141331	/nfs/dbraw/zinc/14/13/31/171141331.db2.gz	BILOQCAFTXQUIX-UHFFFAOYSA-N	-1	0	182.139	-1.280	50	0		AAAARM
O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	100006770	171142989	/nfs/dbraw/zinc/14/29/89/171142989.db2.gz	CIWBSHSKHKDKBQ-JLAZNSOCSA-N	-1	0	176.124	-1.407	50	0	endogenous,fda	AAAARM
O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1O	100006134	171143097	/nfs/dbraw/zinc/14/30/97/171143097.db2.gz	CIWBSHSKHKDKBQ-VHUNDSFISA-N	-1	0	176.124	-1.407	50	0	biogenic,in-vitro	AAAARM
O=C1O[C@@H]([C@H](O)CO)C([O-])=C1O	100006137	171143161	/nfs/dbraw/zinc/14/31/61/171143161.db2.gz	CIWBSHSKHKDKBQ-MVHIGOERSA-N	-1	0	176.124	-1.407	50	0	endogenous,in-man	AAAARM
O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO	100028860	171143326	/nfs/dbraw/zinc/14/33/26/171143326.db2.gz	VBUYCZFBVCCYFD-JJYYJPOSSA-N	-1	0	194.139	-3.285	50	0	in-man,metabolite	AAAARM
O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	100028858	171143407	/nfs/dbraw/zinc/14/34/07/171143407.db2.gz	VBUYCZFBVCCYFD-NUNKFHFFSA-N	-1	0	194.139	-3.285	50	0	in-man,metabolite	AAAARM
O=C1O[C@H]([C@@H](O)C(=O)[O-])[C@@H](O)[C@@H]1O	105806576	171149069	/nfs/dbraw/zinc/14/90/69/171149069.db2.gz	XECPAIJNBXCOBO-QDQPNEQZSA-N	-1	0	192.123	-2.921	50	0	endogenous,in-vitro	AAAARM
O=C([O-])[C@@]1(O)C[C@H](O)[C@@H](O)[C@H](O)C1	245228054	171157870	/nfs/dbraw/zinc/15/78/70/171157870.db2.gz	AAWZDTNXLSGCEK-WRLPILLBSA-N	-1	0	192.167	-2.321	50	0	biogenic,in-vitro	AAAARM
O=C([O-])C1(O)C[C@H](O)C(O)[C@@H](O)C1	895164	171159885	/nfs/dbraw/zinc/15/98/85/171159885.db2.gz	AAWZDTNXLSGCEK-ZHQZDSKASA-N	-1	0	192.167	-2.321	50	0	biogenic,in-vitro	AAAARM
O=c1[nH]c2nonc2[nH]c1=N[O-]	5753647	171161990	/nfs/dbraw/zinc/16/19/90/171161990.db2.gz	BCRHFNURTLLGSG-UHFFFAOYSA-N	-1	0	169.100	-1.519	50	0		AAAARM
O=C([O-])C1(O)C[C@@H](O)C(O)[C@H](O)C1	1764753	171162042	/nfs/dbraw/zinc/16/20/42/171162042.db2.gz	AAWZDTNXLSGCEK-LNVDRNJUSA-N	-1	0	192.167	-2.321	50	0	biogenic,in-vitro	AAAARM
O=c1[nH]cc(CO)c(=O)[nH]1	100027646	171162403	/nfs/dbraw/zinc/16/24/03/171162403.db2.gz	HSMAFXWGIKAFDY-VKHMYHEASA-N	-1	0	142.114	-1.085	50	0		AAAARM
O=c1[nH]cc(CO)c(=O)[nH]1	100027649	171162476	/nfs/dbraw/zinc/16/24/76/171162476.db2.gz	HSMAFXWGIKAFDY-GSVOUGTGSA-N	-1	0	142.114	-1.085	50	0		AAAARM
NS(=O)(=O)NCCCC(=O)[O-]	19433951	171168278	/nfs/dbraw/zinc/16/82/78/171168278.db2.gz	PIRBTSXPGPBZNU-UHFFFAOYSA-N	-1	0	182.201	-1.356	50	0		AAAARM
NC(=O)c1ncn(CC(=O)[O-])n1	328579361	171170200	/nfs/dbraw/zinc/17/02/00/171170200.db2.gz	CMLHYHSPLZQNML-UHFFFAOYSA-N	-1	0	170.128	-1.538	50	0		AAAARM
O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	100058275	171174940	/nfs/dbraw/zinc/17/49/40/171174940.db2.gz	RUZSIBWKLPULMN-JLAZNSOCSA-N	-1	0	175.116	-2.261	50	0	in-vitro	AAAARM
NC(=O)c1ncc(=O)[nH]c1C(=O)[O-]	75576177	171195808	/nfs/dbraw/zinc/19/58/08/171195808.db2.gz	DAOFEKDZTJAXDB-UHFFFAOYSA-N	-1	0	183.123	-1.433	50	0		AAAARM
NC(=O)c1n[n-][nH]c1=O	6494791	171198369	/nfs/dbraw/zinc/19/83/69/171198369.db2.gz	LSMSSKCIJUPWCD-UHFFFAOYSA-N	-1	0	128.091	-1.391	50	0		AAAARM
O=C([O-])CN[N+](=O)[O-]	31703706	171211948	/nfs/dbraw/zinc/21/19/48/171211948.db2.gz	MJHPFRRMGOFOJL-UHFFFAOYSA-N	-1	0	120.064	-1.148	50	0	in-vitro	AAAARM
O=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](O)C1	100075304	171216169	/nfs/dbraw/zinc/21/61/69/171216169.db2.gz	AAWZDTNXLSGCEK-DRMQKGJZSA-N	-1	0	192.167	-2.321	50	0	in-vitro	AAAARM
Nc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O	1861052	171221398	/nfs/dbraw/zinc/22/13/98/171221398.db2.gz	HWCXJKLFOSBVLH-UHFFFAOYSA-N	-1	0	171.112	-1.656	50	0	biogenic,in-vitro	AAAARM
CN1CC(=O)N[C@@H](CC(=O)[O-])C1=O	205361622	344371469	/nfs/dbraw/zinc/37/14/69/344371469.db2.gz	LRHURZNAQRPNPG-BYPYZUCNSA-N	-1	0	186.167	-1.582	50	0		AAAARM
O=C1[N-]C(=O)C(CO)(CO)S1	5380640	207350644	/nfs/dbraw/zinc/35/06/44/207350644.db2.gz	XNYJWZMBJIYSED-UHFFFAOYSA-N	-1	0	177.181	-1.307	50	0		AAAARM
O=C([O-])C[C@@H]1NC(=S)NC1=O	5411547	207351602	/nfs/dbraw/zinc/35/16/02/207351602.db2.gz	SFTCZYKYHDNYHY-REOHCLBHSA-N	-1	0	174.181	-1.166	50	0		AAAARM
O=c1cn[n-]c(NN2CCOCC2)n1	2718808	351314718	/nfs/dbraw/zinc/31/47/18/351314718.db2.gz	JQMQOBLFIRWKIZ-UHFFFAOYSA-N	-1	0	197.198	-1.176	50	0		AAAARM
CN1C(=O)CN(CC(=O)[O-])C1=O	108334029	325620414	/nfs/dbraw/zinc/62/04/14/325620414.db2.gz	BORNPNOFKCUJOK-UHFFFAOYSA-N	-1	0	172.140	-1.035	50	0		AAAARM
O=C1O[C@@H]([C@H](O)CO)C([O-])=C1O	255979732	325636987	/nfs/dbraw/zinc/63/69/87/325636987.db2.gz	IUPICJSFHHDPAC-MVHIGOERSA-N	-1	0	175.116	-2.261	50	0		AAAARM
Cc1[nH]c(=O)[nH]c(=O)c1CO	49143	342924869	/nfs/dbraw/zinc/92/48/69/342924869.db2.gz	XBAVGYMDOXCWQU-UHFFFAOYSA-N	-1	0	156.141	-1.136	50	0	endogenous,in-man	AAAARM
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)[O-]	182957	342931191	/nfs/dbraw/zinc/93/11/91/342931191.db2.gz	GFWWREGOTNQVGC-UHFFFAOYSA-N	-1	0	184.151	-1.001	50	0	biogenic	AAAARM
O=C([O-])C[C@@H]1NC(=O)NC1=O	1081234	342943495	/nfs/dbraw/zinc/94/34/95/342943495.db2.gz	DQQLZADYSWBCOX-REOHCLBHSA-N	-1	0	158.113	-1.331	50	0	in-vitro	AAAARM
[NH3+]CC(=O)N[C@@H](CO)C(=O)[O-]	1635605	342953373	/nfs/dbraw/zinc/95/33/73/342953373.db2.gz	BCCRXDTUTZHDEU-VKHMYHEASA-N	-1	0	162.145	-2.493	50	0	endogenous,in-man	AAAARM
Cc1nn(C)c(=O)[n-]c1=O	1686839	342958429	/nfs/dbraw/zinc/95/84/29/342958429.db2.gz	DLQJUUCTYIPNPD-UHFFFAOYSA-N	-1	0	141.130	-1.223	50	0		AAAARM
CN1CCNC(=O)[C@H]1CC(=O)[O-]	1926701	342965883	/nfs/dbraw/zinc/96/58/83/342965883.db2.gz	FQKYGXLDOAFGCC-RXMQYKEDSA-N	-1	0	172.184	-1.109	50	0	in-vitro	AAAARM
CN(CCOP(=O)([O-])[O-])C(N)=[NH2+]	2029729	342967435	/nfs/dbraw/zinc/96/74/35/342967435.db2.gz	FOIPWTMKYXWFGC-UHFFFAOYSA-N	-1	0	197.131	-1.079	50	0	investigational	AAAARM
CN1CCN(C(=O)C(=O)[O-])CC1	2457172	342972332	/nfs/dbraw/zinc/97/23/32/342972332.db2.gz	QRHXDMKVURFNSW-UHFFFAOYSA-N	-1	0	172.184	-1.155	50	0	in-vitro	AAAARM
CN1CC(=O)N(CC(=O)[O-])C1=O	4206636	342988549	/nfs/dbraw/zinc/98/85/49/342988549.db2.gz	FQTJZLUYYAUJSV-UHFFFAOYSA-N	-1	0	172.140	-1.035	50	0	in-vitro	AAAARM
CN(CC(=O)[O-])S(C)(=O)=O	4992804	342997909	/nfs/dbraw/zinc/99/79/09/342997909.db2.gz	BJJBJDSBYILUDE-UHFFFAOYSA-N	-1	0	167.186	-1.038	50	0	in-vitro	AAAARM
CNC(=O)NC1=NNC=N[C@@H]1C(=O)[O-]	5904945	343009627	/nfs/dbraw/zinc/00/96/27/343009627.db2.gz	QYQVFUNHQCRKBH-VKHMYHEASA-N	-1	0	199.170	-1.686	50	0		AAAARM
CNC(=O)NC1=NNC=N[C@H]1C(=O)[O-]	5904950	343009664	/nfs/dbraw/zinc/00/96/64/343009664.db2.gz	QYQVFUNHQCRKBH-GSVOUGTGSA-N	-1	0	199.170	-1.686	50	0		AAAARM
Cn1[n-]c(=O)n(C)c1=O	6072289	343012807	/nfs/dbraw/zinc/01/28/07/343012807.db2.gz	NWNNZPUYFSACQS-UHFFFAOYSA-N	-1	0	129.119	-1.176	50	0		AAAARM
Cc1n[n-]c(NCCO)nc1=O	8769510	343021339	/nfs/dbraw/zinc/02/13/39/343021339.db2.gz	WENXTBJRAHYYDA-UHFFFAOYSA-N	-1	0	170.172	-1.122	50	0		AAAARM
Cc1n[n-]c(NN)nc1=O	8951610	343021354	/nfs/dbraw/zinc/02/13/54/343021354.db2.gz	HPMIPGOOYMVAPL-UHFFFAOYSA-N	-1	0	141.134	-1.241	50	0	in-vitro	AAAARM
C[C@](O)(CO)C(=O)[O-]	12496001	343031489	/nfs/dbraw/zinc/03/14/89/343031489.db2.gz	DGADNPLBVRLJGD-BYPYZUCNSA-N	-1	0	120.104	-1.186	50	0	endogenous,in-man	AAAARM
Cc1cc(=O)n(CC(=O)[O-])c(=O)[nH]1	14628960	343039841	/nfs/dbraw/zinc/03/98/41/343039841.db2.gz	JNJTYAXYNWUABN-UHFFFAOYSA-N	-1	0	184.151	-1.070	50	0	in-vitro	AAAARM
CN(CC(=O)[O-])S(N)(=O)=O	19469960	343055888	/nfs/dbraw/zinc/05/58/88/343055888.db2.gz	VIEQDXXIWIODFD-UHFFFAOYSA-N	-1	0	168.174	-1.794	50	0		AAAARM
CN(C)S(=O)(=O)N(C)CC(=O)[O-]	20257657	343070359	/nfs/dbraw/zinc/07/03/59/343070359.db2.gz	RTZSHPXCIOYHAX-UHFFFAOYSA-N	-1	0	196.228	-1.191	50	0	in-vitro	AAAARM
CNC(C)=C1C(=O)[N-]C(=O)NC1=O	20791847	343074786	/nfs/dbraw/zinc/07/47/86/343074786.db2.gz	RLWWOZCMUJXSMX-UHFFFAOYSA-N	-1	0	183.167	-1.154	50	0		AAAARM
CN(CC(=O)[O-])[C@H]1CC(=O)NC1=O	36855015	343151006	/nfs/dbraw/zinc/15/10/06/343151006.db2.gz	GSVCCBVJAOCHBJ-BYPYZUCNSA-N	-1	0	186.167	-1.582	50	0		AAAARM
C[C@H](C(=O)[O-])S(N)(=O)=O	42521209	343245174	/nfs/dbraw/zinc/24/51/74/343245174.db2.gz	QFRAXSIOVXHFED-UWTATZPHSA-N	-1	0	153.159	-1.252	50	0		AAAARM
C[C@H]1[C@@H](N)C(=O)N1S(=O)(=O)[O-]	56958388	343336143	/nfs/dbraw/zinc/33/61/43/343336143.db2.gz	ISUIVWNWEDIHJD-STHAYSLISA-N	-1	0	180.185	-1.653	50	0		AAAARM
CN1CCO[C@H](C(=O)[O-])C1=O	59480132	343344996	/nfs/dbraw/zinc/34/49/96/343344996.db2.gz	OZCSEBGJECAUHS-BYPYZUCNSA-N	-1	0	159.141	-1.072	50	0		AAAARM
CN1CCO[C@@H](C(=O)[O-])C1=O	59480133	343345082	/nfs/dbraw/zinc/34/50/82/343345082.db2.gz	OZCSEBGJECAUHS-SCSAIBSYSA-N	-1	0	159.141	-1.072	50	0		AAAARM
Cn1nnnc1N1CC(C(=O)[O-])C1	70569444	343494637	/nfs/dbraw/zinc/49/46/37/343494637.db2.gz	LYSASALARDKFIC-UHFFFAOYSA-N	-1	0	183.171	-1.269	50	0		AAAARM
CS(=O)(=O)Cc1n[nH]c(=O)[n-]1	70584099	343496589	/nfs/dbraw/zinc/49/65/89/343496589.db2.gz	KALLBMKPYUEEMS-UHFFFAOYSA-N	-1	0	177.185	-1.357	50	0		AAAARM
Nc1ncnn1CC(=O)[O-]	70824964	343533859	/nfs/dbraw/zinc/53/38/59/343533859.db2.gz	OEKHDOIVZFNTEX-UHFFFAOYSA-N	-1	0	142.118	-1.055	50	0		AAAARM
O=C1O[C@H]([C@H](O)CO)C([O-])=C1O	100006772	343708252	/nfs/dbraw/zinc/70/82/52/343708252.db2.gz	CIWBSHSKHKDKBQ-DUZGATOHSA-N	-1	0	176.124	-1.407	50	0	endogenous,in-man	AAAARM
O=C([O-])[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1	100009542	343708497	/nfs/dbraw/zinc/70/84/97/343708497.db2.gz	AAWZDTNXLSGCEK-WYWMIBKRSA-N	-1	0	192.167	-2.321	50	0	endogenous,in-man	AAAARM
CNC(=O)c1n[n-]n(C)c1=O	101530864	343724150	/nfs/dbraw/zinc/72/41/50/343724150.db2.gz	ZTBZHWMOKFPLBJ-UHFFFAOYSA-N	-1	0	156.145	-1.120	50	0		AAAARM
NS(=O)(=O)C1(C(=O)[O-])CC1	116168536	343768603	/nfs/dbraw/zinc/76/86/03/343768603.db2.gz	XFKCKJYYHGZGFQ-UHFFFAOYSA-N	-1	0	165.170	-1.108	50	0		AAAARM
O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O	135778994	343967529	/nfs/dbraw/zinc/96/75/29/343967529.db2.gz	PJBQWWHYTVYMLO-PGIPBFRLSA-N	-1	0	176.124	-2.805	50	0	in-vitro	AAAARM
O=c1[nH]cc([S@@](=O)[O-])c(=O)[nH]1	162610122	344210857	/nfs/dbraw/zinc/21/08/57/344210857.db2.gz	PZTBFGHEMSXYHZ-UHFFFAOYSA-N	-1	0	176.153	-1.356	50	0		AAAARM
O=C([O-])CN1CCCNS1(=O)=O	214763687	344383161	/nfs/dbraw/zinc/38/31/61/344383161.db2.gz	KCIDTUHJDPZBTQ-UHFFFAOYSA-N	-1	0	194.212	-1.389	50	0		AAAARM
COC[C@@H](ON)C(=O)[O-]	232391585	344676164	/nfs/dbraw/zinc/67/61/64/344676164.db2.gz	FADTZCJSZDBCPF-GSVOUGTGSA-N	-1	0	135.119	-1.024	50	0		AAAARM
COC[C@H](ON)C(=O)[O-]	232391587	344676523	/nfs/dbraw/zinc/67/65/23/344676523.db2.gz	FADTZCJSZDBCPF-VKHMYHEASA-N	-1	0	135.119	-1.024	50	0		AAAARM
C[C@@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)[O-]	1532464	351287180	/nfs/dbraw/zinc/28/71/80/351287180.db2.gz	USRGIUJOYOXOQJ-GBXIJSLDSA-N	-1	0	199.099	-1.104	50	0	endogenous,in-man	AAAARM
O=c1cc([O-])c1=O	1566076	351287676	/nfs/dbraw/zinc/28/76/76/351287676.db2.gz	KGPQKNJSZNXOPV-UHFFFAOYSA-N	-1	0	98.057	-1.012	50	0	biogenic,in-vitro	AAAARM
O=c1[nH]cc(CCO)c(=O)[nH]1	1607198	351290302	/nfs/dbraw/zinc/29/03/02/351290302.db2.gz	WVOOACKBYPVACH-UHFFFAOYSA-N	-1	0	156.141	-1.402	50	0		AAAARM
O=c1cc(CO)[nH]c(=O)[nH]1	1686180	351293660	/nfs/dbraw/zinc/29/36/60/351293660.db2.gz	JVZRLPFSWSIONO-UHFFFAOYSA-N	-1	0	142.114	-1.445	50	0	in-vitro	AAAARM
O=Cc1cc(=O)[nH]c(=O)[nH]1	1686091	351294075	/nfs/dbraw/zinc/29/40/75/351294075.db2.gz	VUQNLIDVEFIQLP-UHFFFAOYSA-N	-1	0	140.098	-1.124	50	0		AAAARM
O=S(=O)([O-])CN(CCO)CCO	2165039	351303911	/nfs/dbraw/zinc/30/39/11/351303911.db2.gz	JDRSLPWHTUIYIT-UHFFFAOYSA-N	-1	0	199.228	-1.882	50	0		AAAARM
O=P([O-])([O-])OC[C@H](O)CO	3830896	351320661	/nfs/dbraw/zinc/32/06/61/351320661.db2.gz	AWUCVROLDVIAJX-GSVOUGTGSA-N	-1	0	172.073	-1.551	50	0	endogenous,world	AAAARM
O=P([O-])([O-])OC[C@@H](O)CO	3830895	351320963	/nfs/dbraw/zinc/32/09/63/351320963.db2.gz	AWUCVROLDVIAJX-VKHMYHEASA-N	-1	0	172.073	-1.551	50	0	metabolite,world	AAAARM
O=S(=O)([O-])CCO	3875755	351322805	/nfs/dbraw/zinc/32/28/05/351322805.db2.gz	SUMDYPCJJOFFON-UHFFFAOYSA-N	-1	0	126.133	-1.134	50	0	endogenous,in-man	AAAARM
O=c1ccc(=O)n(CCO)[n-]1	4353786	351328952	/nfs/dbraw/zinc/32/89/52/351328952.db2.gz	LQGNTFKZYOFBHK-UHFFFAOYSA-N	-1	0	156.141	-1.059	50	0		AAAARM
CCNC1C(=O)NC(=O)N=C1[O-]	4532223	351330242	/nfs/dbraw/zinc/33/02/42/351330242.db2.gz	MQSHDZZZGXYOSA-UHFFFAOYSA-N	-1	0	171.156	-1.670	50	0		AAAARM
O=S(=O)([O-])NCCCO	4697465	351332494	/nfs/dbraw/zinc/33/24/94/351332494.db2.gz	MDYZYBNXGNBMGE-UHFFFAOYSA-N	-1	0	155.175	-1.239	50	0		AAAARM
O=S(=O)([O-])N(CCO)CCO	4866021	351334396	/nfs/dbraw/zinc/33/43/96/351334396.db2.gz	QOFBKJJGYDCVLZ-UHFFFAOYSA-N	-1	0	185.201	-1.924	50	0		AAAARM
[O-]N=c1nc2[nH]onc2n2nnnc12	4836833	351334564	/nfs/dbraw/zinc/33/45/64/351334564.db2.gz	WSMHMFIWTBGBKK-UHFFFAOYSA-N	-1	0	194.114	-1.143	50	0		AAAARM
O=S(=O)([O-])C[C@H](O)CO	5131953	351338963	/nfs/dbraw/zinc/33/89/63/351338963.db2.gz	YPFUJZAAZJXMIP-GSVOUGTGSA-N	-1	0	156.159	-1.773	50	0	in-vitro	AAAARM
O=S(=O)([O-])CC(O)(CO)CO	5479796	351344669	/nfs/dbraw/zinc/34/46/69/351344669.db2.gz	OFWHTEIIAYJLRZ-UHFFFAOYSA-N	-1	0	186.185	-2.410	50	0		AAAARM
O=c1ncnc2[n-]cnn12	8649134	351356052	/nfs/dbraw/zinc/35/60/52/351356052.db2.gz	HCUNYVTVKYSWBY-UHFFFAOYSA-N	-1	0	137.102	-1.187	50	0	in-vitro	AAAARM
O=Cc1c([O-])[nH]c(=O)[nH]c1=O	11804332	351361280	/nfs/dbraw/zinc/36/12/80/351361280.db2.gz	IOZLDDRCFVAFDB-UHFFFAOYSA-N	-1	0	156.097	-1.419	50	0		AAAARM
O=c1nc2[nH]c(=O)[n-]c(=O)c2n[nH]1	12428232	351365691	/nfs/dbraw/zinc/36/56/91/351365691.db2.gz	MZWNCGFJUDIDKU-UHFFFAOYSA-N	-1	0	181.111	-2.305	50	0		AAAARM
C[C@@](O)(CO)C(=O)[O-]	12495998	351366471	/nfs/dbraw/zinc/36/64/71/351366471.db2.gz	DGADNPLBVRLJGD-SCSAIBSYSA-N	-1	0	120.104	-1.186	50	0	endogenous,in-man	AAAARM
O=S(=O)([O-])C1=NCCN1	21982840	351409127	/nfs/dbraw/zinc/40/91/27/351409127.db2.gz	JTRHTNVGGLWMFV-UHFFFAOYSA-N	-1	0	150.159	-1.167	50	0	in-vitro	AAAARM
C[C@@H]1[C@H](N)C(=O)N1S(=O)(=O)[O-]	26892291	351421193	/nfs/dbraw/zinc/42/11/93/351421193.db2.gz	ISUIVWNWEDIHJD-GBXIJSLDSA-N	-1	0	180.185	-1.653	50	0	in-vitro	AAAARM
C[C@@H]1NC(=O)[C@H](CC(=O)[O-])NC1=O	33961611	351433703	/nfs/dbraw/zinc/43/37/03/351433703.db2.gz	RVLCUCVJZVRNDC-IMJSIDKUSA-N	-1	0	186.167	-1.536	50	0		AAAARM
C[C@@H]1[C@@H](N)C(=O)N1S(=O)(=O)[O-]	56958386	351577402	/nfs/dbraw/zinc/57/74/02/351577402.db2.gz	ISUIVWNWEDIHJD-PWNYCUMCSA-N	-1	0	180.185	-1.653	50	0		AAAARM
O=S(=O)([O-])CCn1cnnn1	98209804	351685181	/nfs/dbraw/zinc/68/51/81/351685181.db2.gz	PJXCWCZZOLRVKN-UHFFFAOYSA-N	-1	0	178.173	-1.439	50	0		AAAARM
OCCn1nn[n-]c1=S	16123931	371622279	/nfs/dbraw/zinc/62/22/79/371622279.db2.gz	YKYUEQRWYGVUKB-UHFFFAOYSA-N	-1	0	146.175	-1.046	50	0	in-vitro	AAAARM
O=S(=O)([O-])CO	85591278	371651658	/nfs/dbraw/zinc/65/16/58/371651658.db2.gz	DETXZQGDWUJKMO-UHFFFAOYSA-N	-1	0	112.106	-1.176	50	0	in-vitro	AAAARM
N=c1c(C(N)=O)c[n-]n1CCO	103429673	409449949	/nfs/dbraw/zinc/44/99/49/409449949.db2.gz	PXLMYUNOKOLTTR-UHFFFAOYSA-N	-1	0	170.172	-1.613	50	0		AAAARM
O=C([O-])CCNC(=O)CO	104621125	409454478	/nfs/dbraw/zinc/45/44/78/409454478.db2.gz	XUONBHQGNLJPRV-UHFFFAOYSA-N	-1	0	147.130	-1.430	50	0		AAAARM
CN(CC(=O)[O-])[C@@H]1CC(=O)NC1=O	104994039	409455821	/nfs/dbraw/zinc/45/58/21/409455821.db2.gz	GSVCCBVJAOCHBJ-SCSAIBSYSA-N	-1	0	186.167	-1.582	50	0		AAAARM
N[C@@H]1CCS(=O)(=O)[N-]C1=O	950757348	630209768	/nfs/dbraw/zinc/20/97/68/630209768.db2.gz	VZEKVFKATAWPJV-GSVOUGTGSA-N	-1	0	164.186	-1.837	50	0		AAAARM
N[C@H]1CCS(=O)(=O)[N-]C1=O	950757349	630211949	/nfs/dbraw/zinc/21/19/49/630211949.db2.gz	VZEKVFKATAWPJV-VKHMYHEASA-N	-1	0	164.186	-1.837	50	0		AAAARM
Nc1nn2c([O-])cc(=O)nc2[nH]1	108299344	630960219	/nfs/dbraw/zinc/96/02/19/630960219.db2.gz	XPVRDNIWEAHELA-UHFFFAOYSA-N	-1	0	167.128	-1.295	50	0		AAAARM
Cn1nnc([S@](=O)[O-])n1	950757375	631156359	/nfs/dbraw/zinc/15/63/59/631156359.db2.gz	XZHSKWWPFPSMHV-UHFFFAOYSA-N	-1	0	148.147	-1.209	50	0		AAAARM
O=C([O-])[C@@H]1C[C@@H]([P@](=O)([O-])O)C[NH2+]1	206240649	526288994	/nfs/dbraw/zinc/28/89/94/526288994.db2.gz	MWVNKKCYYJUERJ-DMTCNVIQSA-N	-1	0	195.111	-1.021	50	0		AAAARM
O=C([O-])[C@H]1C[C@H]([P@](=O)([O-])O)C[NH2+]1	206240683	526334321	/nfs/dbraw/zinc/33/43/21/526334321.db2.gz	MWVNKKCYYJUERJ-IUYQGCFVSA-N	-1	0	195.111	-1.021	50	0		AAAARM
O=C([O-])[C@H]1C[C@@H]([P@](=O)([O-])O)C[NH2+]1	206240710	526334481	/nfs/dbraw/zinc/33/44/81/526334481.db2.gz	MWVNKKCYYJUERJ-QWWZWVQMSA-N	-1	0	195.111	-1.021	50	0		AAAARM
O=S(=O)([O-])[N+](O)=N[O-]	407947260	527319056	/nfs/dbraw/zinc/31/90/56/527319056.db2.gz	WMBPCUUOSMOIFQ-UHFFFAOYSA-O	-1	0	143.100	-1.538	50	0		AAAARM
O=C([O-])C[C@@H]1CS(=O)(=O)CCN1	74941957	527631238	/nfs/dbraw/zinc/63/12/38/527631238.db2.gz	PCUGNWPHLMMPCS-RXMQYKEDSA-N	-1	0	193.224	-1.152	50	0	in-vitro	AAAARM
O=C([O-])C(=O)C[C@@H](O)CO	1532726	534480657	/nfs/dbraw/zinc/48/06/57/534480657.db2.gz	UQIGQRSJIKIPKZ-GSVOUGTGSA-N	-1	0	148.114	-1.617	50	0	in-vitro	AAAARM
O=C1CS(=O)(=O)C[C@@H](C(=O)[O-])N1	148007739	538002505	/nfs/dbraw/zinc/00/25/05/538002505.db2.gz	JSRUCHVKGKSCRO-VKHMYHEASA-N	-1	0	193.180	-2.016	50	0		AAAARM
O=C1CS(=O)(=O)C[C@H](C(=O)[O-])N1	148007951	538003739	/nfs/dbraw/zinc/00/37/39/538003739.db2.gz	JSRUCHVKGKSCRO-GSVOUGTGSA-N	-1	0	193.180	-2.016	50	0		AAAARM
O=C([O-])[C@H](O)Cn1cncn1	212017493	538187144	/nfs/dbraw/zinc/18/71/44/538187144.db2.gz	KJRGHGWETVMENC-SCSAIBSYSA-N	-1	0	157.129	-1.276	50	0		AAAARM
O=C([O-])[C@@H](O)Cn1cncn1	212017417	538189706	/nfs/dbraw/zinc/18/97/06/538189706.db2.gz	KJRGHGWETVMENC-BYPYZUCNSA-N	-1	0	157.129	-1.276	50	0		AAAARM
COC1(C(=O)[O-])CS(=O)(=O)C1	257965363	538289234	/nfs/dbraw/zinc/28/92/34/538289234.db2.gz	XVESCEGNUFWXQF-UHFFFAOYSA-N	-1	0	180.181	-1.115	50	0		AAAARM
C[C@@H]1[C@H](C(=O)[O-])[C@@H](O)C(=O)N1C	669371564	538442499	/nfs/dbraw/zinc/44/24/99/538442499.db2.gz	HCYHZGDPSAJBAK-MROZADKFSA-N	-1	0	173.168	-1.091	50	0		AAAARM
C[C@@H]1[C@@H](C(=O)[O-])[C@H](O)C(=O)N1C	669371566	538442528	/nfs/dbraw/zinc/44/25/28/538442528.db2.gz	HCYHZGDPSAJBAK-WDCZJNDASA-N	-1	0	173.168	-1.091	50	0		AAAARM
C[C@@H]1[C@@H](C(=O)[O-])[C@@H](O)C(=O)N1C	669371565	538442544	/nfs/dbraw/zinc/44/25/44/538442544.db2.gz	HCYHZGDPSAJBAK-UOWFLXDJSA-N	-1	0	173.168	-1.091	50	0		AAAARM
C[C@@H]1[C@H](C(=O)[O-])[C@H](O)C(=O)N1C	669371567	538442600	/nfs/dbraw/zinc/44/26/00/538442600.db2.gz	HCYHZGDPSAJBAK-WISUUJSJSA-N	-1	0	173.168	-1.091	50	0		AAAARM
O=C([O-])c1nn[nH]n1	6505186	756962038	/nfs/dbraw/zinc/96/20/38/756962038.db2.gz	IKNZBNHVVQIRTO-UHFFFAOYSA-N	-1	0	114.064	-1.102	50	0		AAAARM
NNc1nnn[n-]1	100158257	1423220289	/nfs/dbraw/zinc/22/02/89/1423220289.db2.gz	FXYYVODGZXUHLT-UHFFFAOYSA-N	-1	0	100.085	-1.515	50	0		AAAARM
CS(=O)(=O)c1nn[n-]n1	12371836	1423234546	/nfs/dbraw/zinc/23/45/46/1423234546.db2.gz	IURGLLWWASFDGT-UHFFFAOYSA-N	-1	0	148.147	-1.397	50	0	in-vitro	AAAARM
O=[N+]([O-])C1=NNNN1Cc1nnn[n-]1	9972308	1423412870	/nfs/dbraw/zinc/41/28/70/1423412870.db2.gz	LSHDETKKGWPNEZ-UHFFFAOYSA-N	-1	0	199.134	-2.428	50	0		AAAARM
Nc1nonc1-c1nn[n-]n1	12428226	1423685966	/nfs/dbraw/zinc/68/59/66/1423685966.db2.gz	DXJNEADRLCJMKY-UHFFFAOYSA-N	-1	0	153.105	-1.168	50	0		AAAARM
OCc1nn[n-]n1	39307421	1423744803	/nfs/dbraw/zinc/74/48/03/1423744803.db2.gz	CHMNRJCRDOWYLX-UHFFFAOYSA-N	-1	0	100.081	-1.308	50	0		AAAARM
NC(=O)c1nnn[n-]1	6494835	1423971522	/nfs/dbraw/zinc/97/15/22/1423971522.db2.gz	FLABMTVDNODXQV-UHFFFAOYSA-N	-1	0	113.080	-1.701	50	0	in-vitro	AAAARM
C1COC[C@@H](c2nn[n-]n2)N1	95128410	1423994958	/nfs/dbraw/zinc/99/49/58/1423994958.db2.gz	QOIAVNPURUDIMV-BYPYZUCNSA-N	-1	0	155.161	-1.139	50	0		AAAARM
Nc1nnn[n-]1	8100872	1424186579	/nfs/dbraw/zinc/18/65/79/1424186579.db2.gz	ULRPISSMEBPJLN-UHFFFAOYSA-N	-1	0	85.070	-1.218	50	0	in-vitro	AAAARM
C1COC[C@H](c2nn[n-]n2)N1	95128407	1424319415	/nfs/dbraw/zinc/31/94/15/1424319415.db2.gz	QOIAVNPURUDIMV-SCSAIBSYSA-N	-1	0	155.161	-1.139	50	0		AAAARM
COC(=O)Cc1nn[n-]n1	20045582	1424434504	/nfs/dbraw/zinc/43/45/04/1424434504.db2.gz	QJXJLWARDIMWNX-UHFFFAOYSA-N	-1	0	142.118	-1.085	50	0	in-vitro	AAAARM
NC(=O)Cc1nn[n-]n1	5502357	1424447749	/nfs/dbraw/zinc/44/77/49/1424447749.db2.gz	ZDTJZRPVNVIAIV-UHFFFAOYSA-N	-1	0	127.107	-1.773	50	0		AAAARM
[NH3+][C@@H](C(=O)[O-])c1nnn[n-]1	3995585	1424502041	/nfs/dbraw/zinc/50/20/41/1424502041.db2.gz	UKBRUIZWQZHXFL-PVQJCKRUSA-N	-1	0	143.106	-1.716	50	0	in-vitro	AAAARM
CS(=O)(=O)NCc1nn[n-]n1	44930779	1424612219	/nfs/dbraw/zinc/61/22/19/1424612219.db2.gz	ZPTDBXXETGOTMT-UHFFFAOYSA-N	-1	0	177.189	-1.751	50	0		AAAARM
O=C([O-])[C@@H]1C[C@H](c2nnn[n-]2)C[NH2+]1	95122995	1424698992	/nfs/dbraw/zinc/69/89/92/1424698992.db2.gz	HSRDJXXZFCRIMY-IMJSIDKUSA-N	-1	0	183.171	-1.270	50	0		AAAARM
OCCc1nn[n-]n1	1235060	1428384169	/nfs/dbraw/zinc/38/41/69/1428384169.db2.gz	HVKDTPAQOXWHHG-UHFFFAOYSA-N	-1	0	114.108	-1.266	50	0	in-vitro	AAAARM
CCNc1nc(=O)[n-]c(=O)[nH]1	13529045	560218678	/nfs/dbraw/zinc/21/86/78/560218678.db2.gz	ILHRXTGGTUPFJR-UHFFFAOYSA-N	-1	0	156.145	-1.110	50	0	in-vitro	AAAARM
Nc1n[nH]c([S@@](=O)CC(=O)[O-])n1	1738810504	1170975649	/nfs/dbraw/zinc/97/56/49/1170975649.db2.gz	IQAARDAQPJLZJJ-LBPRGKRZSA-N	-1	0	190.184	-1.421	50	0		AAAARM
Nc1n[nH]c([S@](=O)CC(=O)[O-])n1	1738810476	1170976696	/nfs/dbraw/zinc/97/66/96/1170976696.db2.gz	IQAARDAQPJLZJJ-GFCCVEGCSA-N	-1	0	190.184	-1.421	50	0		AAAARM