smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)([O-])Cn1[n-]nnc1=S	12958546	1444017430	/nfs/dbraw/zinc/01/74/30/1444017430.db2.gz	NLDLXEAUMGUSPX-UHFFFAOYSA-N	-2	0	196.213	-0.819	50	0	in-vitro	ABAARL
O=C([O-])c1ccc(S(=O)(=O)[O-])[nH]1	526059830	698044357	/nfs/dbraw/zinc/04/43/57/698044357.db2.gz	RFKFWCGDPMVBJP-UHFFFAOYSA-N	-2	0	191.164	-0.040	50	0		ABAARL
O=C([O-])C12C3C4C1C1C2C3C41C(=O)[O-]	272045	342932443	/nfs/dbraw/zinc/93/24/43/342932443.db2.gz	JFKXMJUMOJJTCQ-UHFFFAOYSA-N	-2	0	192.170	-0.106	50	0	in-vitro	ABAARL
O=C([O-])CC(=O)CC(=O)[O-]	388410	342935954	/nfs/dbraw/zinc/93/59/54/342935954.db2.gz	OXTNCQMOKLOUAM-UHFFFAOYSA-N	-2	0	146.098	-0.495	50	0	endogenous,in-man	ABAARL
CC(C)[C@@](O)(CC(=O)[O-])C(=O)[O-]	389562	342935959	/nfs/dbraw/zinc/93/59/59/342935959.db2.gz	BITYXLXUCSKTJS-ZETCQYMHSA-N	-2	0	176.168	-0.067	50	0	in-man,metabolite	ABAARL
CC[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	901201	342942128	/nfs/dbraw/zinc/94/21/28/342942128.db2.gz	JUCRENBZZQKFGK-IMJSIDKUSA-N	-2	0	162.141	-0.457	50	0	in-vitro	ABAARL
O=C([O-])CCC(=O)C(=O)[O-]	1532519	342946586	/nfs/dbraw/zinc/94/65/86/342946586.db2.gz	KPGXRSRHYNQIFN-UHFFFAOYSA-N	-2	0	146.098	-0.495	50	0	endogenous,world	ABAARL
O=C([O-])C1(C(=O)[O-])CCOCC1	1555500	342947030	/nfs/dbraw/zinc/94/70/30/342947030.db2.gz	LAHAPBJSVSVFGR-UHFFFAOYSA-N	-2	0	174.152	-0.048	50	0		ABAARL
C[C@H](C(=O)[O-])[P@@](=O)([O-])O	2008861	342966208	/nfs/dbraw/zinc/96/62/08/342966208.db2.gz	GUXRZQZCNOHHDO-UWTATZPHSA-N	-3	0	154.058	-0.363	50	0		ABAARL
C=C(OP(=O)([O-])[O-])C(=O)[O-]	3870145	166139749	/nfs/dbraw/zinc/13/97/49/166139749.db2.gz	DTBNBXWJWCWCIK-UHFFFAOYSA-N	-3	0	168.041	-0.306	50	0	endogenous,in-man	ABAARL
C=CC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	5157536	166157576	/nfs/dbraw/zinc/15/75/76/166157576.db2.gz	UILJLCFPJOIGLP-SCSAIBSYSA-N	-2	0	187.151	-0.784	50	0		ABAARL
C=CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	5157535	166157670	/nfs/dbraw/zinc/15/76/70/166157670.db2.gz	UILJLCFPJOIGLP-BYPYZUCNSA-N	-2	0	187.151	-0.784	50	0		ABAARL
CC(=O)C[C@](O)(CC(=O)[O-])C(=O)[O-]	1850466	166247641	/nfs/dbraw/zinc/24/76/41/166247641.db2.gz	FBBVDCTXVFGXRW-ZETCQYMHSA-N	-2	0	190.151	-0.744	50	0	endogenous,in-man	ABAARL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	2446417	166277557	/nfs/dbraw/zinc/27/75/57/166277557.db2.gz	OTCCIMWXFLJLIA-BYPYZUCNSA-N	-2	0	175.140	-0.950	50	0	endogenous,in-man	ABAARL
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	1532704	166277640	/nfs/dbraw/zinc/27/76/40/166277640.db2.gz	RFMMMVDNIPUKGG-YFKPBYRVSA-N	-2	0	189.167	-0.560	50	0	endogenous,in-man	ABAARL
CC(=O)N[C@@H](C[P@@H](=O)[O-])C(=O)[O-]	4535454	166280484	/nfs/dbraw/zinc/28/04/84/166280484.db2.gz	ZCAAAHNEFLDGQH-BYPYZUCNSA-N	-2	0	195.111	-0.957	50	0		ABAARL
CC(=O)N[C@H](C[P@@H](=O)[O-])C(=O)[O-]	4535455	166282065	/nfs/dbraw/zinc/28/20/65/166282065.db2.gz	ZCAAAHNEFLDGQH-SCSAIBSYSA-N	-2	0	195.111	-0.957	50	0		ABAARL
CC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	1764662	166282266	/nfs/dbraw/zinc/28/22/66/166282266.db2.gz	RFMMMVDNIPUKGG-RXMQYKEDSA-N	-2	0	189.167	-0.560	50	0	endogenous,in-man	ABAARL
CC(=O)OP(=O)([O-])[O-]	3869379	166288681	/nfs/dbraw/zinc/28/86/81/166288681.db2.gz	LIPOUNRJVLNBCD-UHFFFAOYSA-N	-2	0	140.031	-0.358	50	0	endogenous,in-man	ABAARL
CC(C(=O)[O-])C(=O)[O-]	901289	166338911	/nfs/dbraw/zinc/33/89/11/166338911.db2.gz	ZIYVHBGGAOATLY-UHFFFAOYSA-N	-2	0	118.088	-0.208	50	0	endogenous,in-man	ABAARL
CC(C)(C(=O)[O-])[C@@H](O)CC(=O)[O-]	95942483	166339976	/nfs/dbraw/zinc/33/99/76/166339976.db2.gz	CKQZCHBLZBPVRZ-BYPYZUCNSA-N	-2	0	176.168	-0.067	50	0		ABAARL
CC(C)(C(=O)[O-])N1C[C@H]1C(=O)[O-]	4536261	166340182	/nfs/dbraw/zinc/34/01/82/166340182.db2.gz	YVAZAZKBSOHSTO-WSAWMEMJSA-N	-2	0	173.168	-0.382	50	0		ABAARL
CC(C)(C(=O)[O-])[C@@H](O)C(=O)[O-]	895484	166340945	/nfs/dbraw/zinc/34/09/45/166340945.db2.gz	KSAIICDEQGEQBK-VKHMYHEASA-N	-2	0	162.141	-0.457	50	0	in-vitro	ABAARL
CC(C)(C(=O)[O-])[C@H](O)CC(=O)[O-]	95942482	166341327	/nfs/dbraw/zinc/34/13/27/166341327.db2.gz	CKQZCHBLZBPVRZ-SCSAIBSYSA-N	-2	0	176.168	-0.067	50	0		ABAARL
CC(C)(C(=O)[O-])[C@H](O)C(=O)[O-]	6762072	166341397	/nfs/dbraw/zinc/34/13/97/166341397.db2.gz	KSAIICDEQGEQBK-GSVOUGTGSA-N	-2	0	162.141	-0.457	50	0		ABAARL
CC(C)(C(=O)[O-])N1C[C@@H]1C(=O)[O-]	4536256	166342347	/nfs/dbraw/zinc/34/23/47/166342347.db2.gz	YVAZAZKBSOHSTO-WZIMWHJTSA-N	-2	0	173.168	-0.382	50	0		ABAARL
CC(C)[C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]	902050	166569425	/nfs/dbraw/zinc/56/94/25/166569425.db2.gz	RNQHMTFBUSSBJQ-UHNVWZDZSA-N	-2	0	176.168	-0.211	50	0	in-vivo	ABAARL
CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	902052	166597908	/nfs/dbraw/zinc/59/79/08/166597908.db2.gz	RNQHMTFBUSSBJQ-CRCLSJGQSA-N	-2	0	176.168	-0.211	50	0	endogenous,in-man	ABAARL
CC(C)[C@](O)(CC(=O)[O-])C(=O)[O-]	389563	166621750	/nfs/dbraw/zinc/62/17/50/166621750.db2.gz	BITYXLXUCSKTJS-SSDOTTSWSA-N	-2	0	176.168	-0.067	50	0	in-vitro,metabolite	ABAARL
CCC[C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]	901273	167027673	/nfs/dbraw/zinc/02/76/73/167027673.db2.gz	LOLHYFQEDPGSHZ-UHNVWZDZSA-N	-2	0	176.168	-0.067	50	0	in-vitro	ABAARL
CCC[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	6779258	167027916	/nfs/dbraw/zinc/02/79/16/167027916.db2.gz	LOLHYFQEDPGSHZ-RFZPGFLSSA-N	-2	0	176.168	-0.067	50	0	in-vitro	ABAARL
CCC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	6779198	167060848	/nfs/dbraw/zinc/06/08/48/167060848.db2.gz	LOLHYFQEDPGSHZ-CRCLSJGQSA-N	-2	0	176.168	-0.067	50	0	in-vitro	ABAARL
CCC[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	901271	167061562	/nfs/dbraw/zinc/06/15/62/167061562.db2.gz	LOLHYFQEDPGSHZ-WHFBIAKZSA-N	-2	0	176.168	-0.067	50	0	in-vitro	ABAARL
CCn1[n-]c(C(=O)[O-])cc1=O	39057896	167231104	/nfs/dbraw/zinc/23/11/04/167231104.db2.gz	IOGMIKDINGXSRM-UHFFFAOYSA-N	-2	0	156.141	-0.321	50	0	in-vitro	ABAARL
COCC(C)(C(=O)[O-])C(=O)[O-]	59527006	168150902	/nfs/dbraw/zinc/15/09/02/168150902.db2.gz	WQMSNLUVJXFJCA-UHFFFAOYSA-N	-2	0	162.141	-0.192	50	0	in-vitro	ABAARL
COCCOP(=O)([O-])[O-]	3075444	168172260	/nfs/dbraw/zinc/17/22/60/168172260.db2.gz	CKIDCAPNNGWMCC-UHFFFAOYSA-N	-2	0	156.074	-0.258	50	0		ABAARL
COC[C@@H](CC(=O)[O-])C(=O)[O-]	4831025	168183984	/nfs/dbraw/zinc/18/39/84/168183984.db2.gz	JRMIGLUYIVIFAU-SCSAIBSYSA-N	-2	0	162.141	-0.192	50	0		ABAARL
COC[C@H](CC(=O)[O-])C(=O)[O-]	4831026	168189425	/nfs/dbraw/zinc/18/94/25/168189425.db2.gz	JRMIGLUYIVIFAU-BYPYZUCNSA-N	-2	0	162.141	-0.192	50	0		ABAARL
COc1nc(C(=O)[O-])cc(=O)[n-]1	95829708	168285367	/nfs/dbraw/zinc/28/53/67/168285367.db2.gz	ZXIMJWDECSGSPN-UHFFFAOYSA-N	-2	0	170.124	-0.111	50	0	in-vitro	ABAARL
CSc1nnc(C(=O)[O-])c(=O)[n-]1	38890747	168315711	/nfs/dbraw/zinc/31/57/11/168315711.db2.gz	NXBNATDBLIZPMC-UHFFFAOYSA-N	-2	0	187.180	-0.003	50	0		ABAARL
CC(=CCC(=O)[O-])C(=O)C(=O)[O-]	100038588	168318080	/nfs/dbraw/zinc/31/80/80/168318080.db2.gz	AZAMSTQBPOVYAK-ZPYNKGFJSA-N	-2	0	172.136	-0.083	50	0		ABAARL
C[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	895986	168327519	/nfs/dbraw/zinc/32/75/19/168327519.db2.gz	NPYQJIHHTGFBLN-PWNYCUMCSA-N	-2	0	148.114	-0.847	50	0	in-vitro	ABAARL
C[C@@H](C(=O)[O-])S(=O)(=O)[O-]	6486930	168327837	/nfs/dbraw/zinc/32/78/37/168327837.db2.gz	WBGKAOURNYRYBT-REOHCLBHSA-N	-2	0	154.143	-0.653	50	0		ABAARL
C[C@@H](C(=O)[O-])[P@@](=O)([O-])O	2008859	168327883	/nfs/dbraw/zinc/32/78/83/168327883.db2.gz	GUXRZQZCNOHHDO-REOHCLBHSA-N	-2	0	154.058	-0.363	50	0		ABAARL
C[C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]	13517679	168327955	/nfs/dbraw/zinc/32/79/55/168327955.db2.gz	NPYQJIHHTGFBLN-GBXIJSLDSA-N	-2	0	148.114	-0.847	50	0	in-vitro	ABAARL
C[C@@H](CS(=O)[O-])C(=O)[O-]	4950960	168353111	/nfs/dbraw/zinc/35/31/11/168353111.db2.gz	OHQGYUUBUWRDNX-VKHMYHEASA-N	-2	0	152.171	-0.071	50	0		ABAARL
C[C@@H](O)Cc1c(C(=O)[O-])[n-][nH]c1=O	100124631	168397209	/nfs/dbraw/zinc/39/72/09/168397209.db2.gz	XIAUIPUBJGVUDU-GSVOUGTGSA-N	-2	0	186.167	-0.676	50	0	in-vitro	ABAARL
Cn1[n-]c(C(=O)[O-])cc1=O	100502493	169027826	/nfs/dbraw/zinc/02/78/26/169027826.db2.gz	PEABOOUFKYJUKN-UHFFFAOYSA-N	-2	0	142.114	-0.588	50	0		ABAARL
Cn1cc(C(=O)[O-])c(C(=O)[O-])n1	12357886	169036543	/nfs/dbraw/zinc/03/65/43/169036543.db2.gz	YWCVRVKQZHUWKX-UHFFFAOYSA-N	-2	0	170.124	-0.184	50	0		ABAARL
Cn1cc(C=C(C(=O)[O-])C(=O)[O-])cn1	216702470	169038830	/nfs/dbraw/zinc/03/88/30/169038830.db2.gz	PSHPIBFZWYGQAA-UHFFFAOYSA-N	-2	0	196.162	-0.027	50	0		ABAARL
Cn1ccc(CC(C(=O)[O-])C(=O)[O-])n1	238856382	169045739	/nfs/dbraw/zinc/04/57/39/169045739.db2.gz	VVZZLIABFXELAK-UHFFFAOYSA-N	-2	0	198.178	-0.252	50	0	in-vitro	ABAARL
Cn1cnc(C(=O)[O-])c1C(=O)[O-]	4339237	169053987	/nfs/dbraw/zinc/05/39/87/169053987.db2.gz	YARDQACXPOQDMO-UHFFFAOYSA-N	-2	0	170.124	-0.184	50	0	in-vitro	ABAARL
Cn1nc(C(=O)[O-])c(O)c1C(=O)[O-]	170610374	169060064	/nfs/dbraw/zinc/06/00/64/169060064.db2.gz	GKFAQEIITJIACL-UHFFFAOYSA-N	-2	0	186.123	-0.478	50	0		ABAARL
Cn1nc(C(=O)[O-])c(C(=O)[O-])n1	118252362	169060423	/nfs/dbraw/zinc/06/04/23/169060423.db2.gz	SDAIOJQAXYAEPW-UHFFFAOYSA-N	-2	0	171.112	-0.789	50	0		ABAARL
Cn1nc(C(=O)[O-])cc1C(=O)[O-]	967444	169061804	/nfs/dbraw/zinc/06/18/04/169061804.db2.gz	MFKWUVYTAQKQMF-UHFFFAOYSA-N	-2	0	170.124	-0.184	50	0	in-vitro	ABAARL
Cn1[n-]c(C(=O)[O-])cc1=O	15022089	169062036	/nfs/dbraw/zinc/06/20/36/169062036.db2.gz	GJUJIVCZCCXXOX-UHFFFAOYSA-N	-2	0	142.114	-0.176	50	0	in-vitro	ABAARL
Cn1[n-]cc(C(=O)[O-])c1=O	71495314	169062700	/nfs/dbraw/zinc/06/27/00/169062700.db2.gz	NWHXZVJVRPCYIQ-UHFFFAOYSA-N	-2	0	142.114	-0.176	50	0		ABAARL
Cn1ncc(C(=O)[O-])c1C(=O)[O-]	12357885	169062866	/nfs/dbraw/zinc/06/28/66/169062866.db2.gz	JOJAUJFFLWQSGY-UHFFFAOYSA-N	-2	0	170.124	-0.184	50	0		ABAARL
N#CNc1ncc(CC(=O)[O-])c(=O)[n-]1	72324064	169106879	/nfs/dbraw/zinc/10/68/79/169106879.db2.gz	DFDMHGIDWFXGKB-UHFFFAOYSA-N	-2	0	194.150	-0.298	50	0		ABAARL
NC(=O)OP(=O)([O-])[O-]	8383183	169159529	/nfs/dbraw/zinc/15/95/29/169159529.db2.gz	FFQKYPRQEYGKAF-UHFFFAOYSA-N	-2	0	141.019	-0.826	50	0	endogenous,in-man	ABAARL
NNc1cc(C(=O)[O-])nc(C(=O)[O-])c1	408477	169233541	/nfs/dbraw/zinc/23/35/41/169233541.db2.gz	HLRXTHMMKOCGCH-UHFFFAOYSA-N	-2	0	197.150	-0.815	50	0		ABAARL
Nc1[n-]c(C(=O)[O-])c(C(=O)[O-])[nH+]1	44224616	169304548	/nfs/dbraw/zinc/30/45/48/169304548.db2.gz	ZGPNJHXRZDVQAZ-UHFFFAOYSA-N	-2	0	171.112	-0.612	50	0		ABAARL
Nc1nc([O-])c(F)c(=O)[n-]1	17289377	169305520	/nfs/dbraw/zinc/30/55/20/169305520.db2.gz	XCKBZBJTAFWAEN-UHFFFAOYSA-N	-2	0	145.093	-0.803	50	0	in-vitro	ABAARL
O=C([O-])/C=C/C(=O)[O-]	3860193	169334416	/nfs/dbraw/zinc/33/44/16/169334416.db2.gz	VZCYOOQTPOCHFL-OWOJBTEDSA-N	-2	0	116.072	-0.288	50	0	in-man,metabolite	ABAARL
O=C([O-])/C=C(/CCC(=O)[O-])C(=O)[O-]	4096278	169334423	/nfs/dbraw/zinc/33/44/23/169334423.db2.gz	BJYPZFUWWJSAKC-ARJAWSKDSA-N	-3	0	188.135	-0.053	50	0	in-man,metabolite	ABAARL
O=C([O-])/C=C(/CC(=O)[O-])C(=O)[O-]	3860972	169334449	/nfs/dbraw/zinc/33/44/49/169334449.db2.gz	GTZCVFVGUGFEME-IWQZZHSRSA-N	-3	0	174.108	-0.443	50	0	endogenous,in-man	ABAARL
O=C([O-])/C=C/C(=O)NCCC(=O)[O-]	1732827	169334465	/nfs/dbraw/zinc/33/44/65/169334465.db2.gz	JYXLDXBKFBWKOV-OWOJBTEDSA-N	-2	0	187.151	-0.782	50	0		ABAARL
O=C([O-])/C=C(\CC(=O)[O-])C(=O)[O-]	4501392	169334489	/nfs/dbraw/zinc/33/44/89/169334489.db2.gz	GTZCVFVGUGFEME-HNQUOIGGSA-N	-3	0	174.108	-0.443	50	0	endogenous,in-man	ABAARL
O=C([O-])C=Cc1n[nH]c(=O)[n-]1	79124119	169335226	/nfs/dbraw/zinc/33/52/26/169335226.db2.gz	KVHXGAAKITUNCJ-UPHRSURJSA-N	-2	0	155.113	-0.804	50	0		ABAARL
O=C([O-])C=Cc1n[nH]c(=O)[n-]1	95474436	169335367	/nfs/dbraw/zinc/33/53/67/169335367.db2.gz	KVHXGAAKITUNCJ-OWOJBTEDSA-N	-2	0	155.113	-0.804	50	0		ABAARL
O=C([O-])C1=C(C(=O)[O-])COC1	33944365	169335825	/nfs/dbraw/zinc/33/58/25/169335825.db2.gz	QONLASGFBWKWIH-UHFFFAOYSA-N	-2	0	158.109	-0.518	50	0		ABAARL
O=C([O-])C1=CSC[C@@H](C(=O)[O-])N1	100005382	169336142	/nfs/dbraw/zinc/33/61/42/169336142.db2.gz	PKFNRZOFABOFSP-BYPYZUCNSA-N	-2	0	189.192	-0.298	50	0	in-vitro	ABAARL
O=C([O-])C1=CSC[C@H](C(=O)[O-])N1	100005379	169336159	/nfs/dbraw/zinc/33/61/59/169336159.db2.gz	PKFNRZOFABOFSP-SCSAIBSYSA-N	-2	0	189.192	-0.298	50	0	in-vitro	ABAARL
O=C([O-])C1C(C(=O)[O-])C1C(=O)[O-]	77609	169336294	/nfs/dbraw/zinc/33/62/94/169336294.db2.gz	UVIRSBTTXOHPDA-UHFFFAOYSA-N	-3	0	174.108	-0.898	50	0	in-vitro	ABAARL
O=C([O-])CCCC(=O)C(=O)[O-]	1532613	169337111	/nfs/dbraw/zinc/33/71/11/169337111.db2.gz	FGSBNBBHOZHUBO-UHFFFAOYSA-N	-2	0	160.125	-0.105	50	0	endogenous,in-man	ABAARL
O=C([O-])CCC[C@H](O)C(=O)[O-]	1529420	169337574	/nfs/dbraw/zinc/33/75/74/169337574.db2.gz	OTTXIFWBPRRYOG-BYPYZUCNSA-N	-2	0	162.141	-0.313	50	0	endogenous,in-man	ABAARL
O=C([O-])CCC[C@@H](O)C(=O)[O-]	1529421	169337608	/nfs/dbraw/zinc/33/76/08/169337608.db2.gz	OTTXIFWBPRRYOG-SCSAIBSYSA-N	-2	0	162.141	-0.313	50	0	endogenous,in-man	ABAARL
O=C([O-])CCCC(=O)NCC(=O)[O-]	12494118	169337801	/nfs/dbraw/zinc/33/78/01/169337801.db2.gz	NBLKTRLPZFCMJG-UHFFFAOYSA-N	-2	0	189.167	-0.558	50	0	endogenous,in-man	ABAARL
O=C([O-])CC[C@@H](O)C(=O)[O-]	402968	169337986	/nfs/dbraw/zinc/33/79/86/169337986.db2.gz	HWXBTNAVRSUOJR-GSVOUGTGSA-N	-2	0	148.114	-0.703	50	0	endogenous,in-man	ABAARL
O=C([O-])CCS(=O)CCC(=O)[O-]	2484656	169338047	/nfs/dbraw/zinc/33/80/47/169338047.db2.gz	UXDHDPFGSDSRPS-UHFFFAOYSA-N	-2	0	194.208	-0.316	50	0		ABAARL
O=C([O-])CCS(=O)(=O)[O-]	1848385	169338058	/nfs/dbraw/zinc/33/80/58/169338058.db2.gz	OURSFPZPOXNNKX-UHFFFAOYSA-N	-2	0	154.143	-0.651	50	0	in-vitro	ABAARL
O=C([O-])CCOCCC(=O)[O-]	1584908	169338267	/nfs/dbraw/zinc/33/82/67/169338267.db2.gz	FOSIWKADJDNVMJ-UHFFFAOYSA-N	-2	0	162.141	-0.048	50	0	in-vitro	ABAARL
O=C([O-])CC[P@](=O)([O-])O	2008858	169338465	/nfs/dbraw/zinc/33/84/65/169338465.db2.gz	NLBSQHGCGGFVJW-UHFFFAOYSA-N	-2	0	154.058	-0.361	50	0	in-vivo	ABAARL
O=C([O-])CCNC(=O)CCC(=O)[O-]	37792768	169338880	/nfs/dbraw/zinc/33/88/80/169338880.db2.gz	NFQWOKKYYQQDCQ-UHFFFAOYSA-N	-2	0	189.167	-0.558	50	0	in-vitro	ABAARL
O=C([O-])CC[C@@H]1NC(=O)NC1=O	112609	169339113	/nfs/dbraw/zinc/33/91/13/169339113.db2.gz	VWFWNXQAMGDPGG-VKHMYHEASA-N	-2	0	172.140	-0.941	50	0	endogenous,in-man	ABAARL
O=C([O-])CC[C@H](O)C(=O)[O-]	402967	169339631	/nfs/dbraw/zinc/33/96/31/169339631.db2.gz	HWXBTNAVRSUOJR-VKHMYHEASA-N	-2	0	148.114	-0.703	50	0	endogenous,in-man	ABAARL
O=C([O-])C[N-]C(=O)C(F)(F)F	1568170	169339876	/nfs/dbraw/zinc/33/98/76/169339876.db2.gz	IFAXXCBMQJNCCF-UHFFFAOYSA-N	-2	0	171.074	-0.251	50	0	in-vitro	ABAARL
O=C([O-])CN1C[C@@H](C(=O)[O-])CC1=O	33506689	169340061	/nfs/dbraw/zinc/34/00/61/169340061.db2.gz	OQUYXNFDGIIAES-BYPYZUCNSA-N	-2	0	187.151	-0.996	50	0		ABAARL
O=C([O-])CN1C[C@H](C(=O)[O-])CC1=O	33506690	169340188	/nfs/dbraw/zinc/34/01/88/169340188.db2.gz	OQUYXNFDGIIAES-SCSAIBSYSA-N	-2	0	187.151	-0.996	50	0		ABAARL
O=C([O-])CCn1nn[n-]c1=S	2556254	169340221	/nfs/dbraw/zinc/34/02/21/169340221.db2.gz	BKZLVXLDRQUFHT-UHFFFAOYSA-N	-2	0	174.185	-0.564	50	0	in-vitro	ABAARL
O=C([O-])CCn1[n-]c(=O)ccc1=O	8969652	169340427	/nfs/dbraw/zinc/34/04/27/169340427.db2.gz	PJMGVDKZHXIURV-UHFFFAOYSA-N	-2	0	184.151	-0.576	50	0	in-vitro	ABAARL
O=C([O-])CCc1n[nH]c(=O)[n-]1	42040672	169340448	/nfs/dbraw/zinc/34/04/48/169340448.db2.gz	WMVSBJVQCHFZJU-UHFFFAOYSA-N	-2	0	157.129	-0.885	50	0	in-vitro	ABAARL
O=C([O-])CCc1n[n-]cnc1=O	26443389	169340687	/nfs/dbraw/zinc/34/06/87/169340687.db2.gz	HYMJRKJOHVCONX-UHFFFAOYSA-N	-2	0	169.140	-0.818	50	0		ABAARL
O=C([O-])COCC(=O)[O-]	1648157	169341839	/nfs/dbraw/zinc/34/18/39/169341839.db2.gz	QEVGZEDELICMKH-UHFFFAOYSA-N	-2	0	134.087	-0.828	50	0	in-vitro	ABAARL
O=C([O-])CSc1n[nH]c(=O)[n-]1	82563988	169341848	/nfs/dbraw/zinc/34/18/48/169341848.db2.gz	WKSRSZMSLRQZSN-UHFFFAOYSA-N	-2	0	175.169	-0.725	50	0	in-vitro	ABAARL
O=C([O-])CSCC(=O)[O-]	1646642	169341893	/nfs/dbraw/zinc/34/18/93/169341893.db2.gz	UVZICZIVKIMRNE-UHFFFAOYSA-N	-2	0	150.155	-0.111	50	0	endogenous,in-man	ABAARL
O=C([O-])COCCOCC(=O)[O-]	1648273	169342048	/nfs/dbraw/zinc/34/20/48/169342048.db2.gz	CQWXKASOCUAEOW-UHFFFAOYSA-N	-2	0	178.140	-0.811	50	0	in-vitro	ABAARL
O=C([O-])CP(=O)([O-])CC(=O)[O-]	3165237	169342215	/nfs/dbraw/zinc/34/22/15/169342215.db2.gz	KOYGDFSJDKOKML-UHFFFAOYSA-N	-3	0	182.068	-0.574	50	0		ABAARL
O=C([O-])C[C@@H](C[P@@H](=O)[O-])C(=O)[O-]	2352690	169342244	/nfs/dbraw/zinc/34/22/44/169342244.db2.gz	QSUGBPBTWCSYMV-VKHMYHEASA-N	-3	0	196.095	-0.371	50	0		ABAARL
O=C([O-])C[P@](=O)([O-])O	3869741	169342423	/nfs/dbraw/zinc/34/24/23/169342423.db2.gz	XUYJLQHKOGNDPB-UHFFFAOYSA-N	-3	0	140.031	-0.751	50	0	endogenous,in-man	ABAARL
O=C([O-])C[C@H](C[P@@H](=O)[O-])C(=O)[O-]	2352692	169343314	/nfs/dbraw/zinc/34/33/14/169343314.db2.gz	QSUGBPBTWCSYMV-GSVOUGTGSA-N	-3	0	196.095	-0.371	50	0		ABAARL
O=C([O-])Cc1n[nH]cc1C(=O)[O-]	82854806	169343986	/nfs/dbraw/zinc/34/39/86/169343986.db2.gz	AUIACXPRWVPFHR-UHFFFAOYSA-N	-2	0	170.124	-0.265	50	0		ABAARL
O=C([O-])Cn1cc(C(=O)[O-])cn1	12357803	169344597	/nfs/dbraw/zinc/34/45/97/169344597.db2.gz	BWGHXZZVBFUMOZ-UHFFFAOYSA-N	-2	0	170.124	-0.334	50	0		ABAARL
O=C([O-])P(=O)([O-])[O-]	8101109	169344695	/nfs/dbraw/zinc/34/46/95/169344695.db2.gz	ZJAOAACCNHFJAH-UHFFFAOYSA-N	-3	0	126.004	-0.158	50	0	fda	ABAARL
O=C([O-])Cn1cccc(C(=O)[O-])c1=O	238629403	169344852	/nfs/dbraw/zinc/34/48/52/169344852.db2.gz	SZMOLGWQLGATQZ-UHFFFAOYSA-N	-2	0	197.146	-0.369	50	0	in-vitro	ABAARL
O=C([O-])Cn1cc(C(=O)[O-])ccc1=O	72323931	169344952	/nfs/dbraw/zinc/34/49/52/169344952.db2.gz	UZZTVORBQCDSNQ-UHFFFAOYSA-N	-2	0	197.146	-0.369	50	0	in-vitro	ABAARL
O=C([O-])Cn1ccc(C(=O)[O-])n1	12357881	169345020	/nfs/dbraw/zinc/34/50/20/169345020.db2.gz	PEWYXGYHJGHLQC-UHFFFAOYSA-N	-2	0	170.124	-0.334	50	0		ABAARL
O=C([O-])CC1SC(=O)[N-]C1=O	20231391	169345331	/nfs/dbraw/zinc/34/53/31/169345331.db2.gz	KQRREVXFEROLGC-UHFFFAOYSA-N	-2	0	175.165	-0.231	50	0		ABAARL
O=C([O-])[C@@H]1CC1(C(=O)[O-])C(=O)[O-]	77611	169346754	/nfs/dbraw/zinc/34/67/54/169346754.db2.gz	YKXAGRCDGMWYRO-REOHCLBHSA-N	-3	0	174.108	-0.754	50	0		ABAARL
O=C([O-])[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1	14657944	169347338	/nfs/dbraw/zinc/34/73/38/169347338.db2.gz	SOOPBZRXJMNXTF-SYDPRGILSA-N	-2	0	173.168	-0.334	50	0	in-vitro	ABAARL
O=C([O-])[C@@H]1CC[C@H](C(=O)[O-])O1	1672238	169347932	/nfs/dbraw/zinc/34/79/32/169347932.db2.gz	CWZQRDJXBMLSTF-ZXZARUISSA-N	-2	0	160.125	-0.297	50	0	in-vitro	ABAARL
O=C([O-])[C@@H]1CC[C@@H](C(=O)[O-])O1	4792227	169348095	/nfs/dbraw/zinc/34/80/95/169348095.db2.gz	CWZQRDJXBMLSTF-IMJSIDKUSA-N	-2	0	160.125	-0.297	50	0		ABAARL
O=C([O-])[C@@H]1C[C@@H](O)C[C@H](C(=O)[O-])C1	257947048	169348732	/nfs/dbraw/zinc/34/87/32/169348732.db2.gz	FAXWWNPNOMJCBJ-FMCRUOTFSA-N	-2	0	188.179	-0.067	50	0		ABAARL
O=C([O-])[C@@H]1CS[C@H](C(=O)[O-])N1	3883777	169348766	/nfs/dbraw/zinc/34/87/66/169348766.db2.gz	DAXBISKSIDBYEU-STHAYSLISA-N	-2	0	177.181	-0.813	50	0	in-man	ABAARL
O=C([O-])[C@@H]1C[C@H]1C(=O)[O-]	390964	169349998	/nfs/dbraw/zinc/34/99/98/169349998.db2.gz	RLWFMZKPPHHHCB-PWNYCUMCSA-N	-2	0	130.099	-0.208	50	0	in-vitro	ABAARL
O=C([O-])[C@H]1CC1(C(=O)[O-])C(=O)[O-]	77612	169352242	/nfs/dbraw/zinc/35/22/42/169352242.db2.gz	YKXAGRCDGMWYRO-UWTATZPHSA-N	-3	0	174.108	-0.754	50	0		ABAARL
O=C([O-])[C@H]1CC[C@H](C(=O)[O-])O1	1672237	169353125	/nfs/dbraw/zinc/35/31/25/169353125.db2.gz	CWZQRDJXBMLSTF-QWWZWVQMSA-N	-2	0	160.125	-0.297	50	0		ABAARL
O=C([O-])[C@H]1CS[C@H](C(=O)[O-])N1	3883776	169353508	/nfs/dbraw/zinc/35/35/08/169353508.db2.gz	DAXBISKSIDBYEU-PWNYCUMCSA-N	-2	0	177.181	-0.813	50	0	in-man	ABAARL
O=C([O-])[C@H]1CS[C@@H](C(=O)[O-])N1	3883774	169353567	/nfs/dbraw/zinc/35/35/67/169353567.db2.gz	DAXBISKSIDBYEU-GBXIJSLDSA-N	-2	0	177.181	-0.813	50	0	in-man	ABAARL
O=C([O-])[C@H]1C[C@@H]1C(=O)[O-]	390965	169354103	/nfs/dbraw/zinc/35/41/03/169354103.db2.gz	RLWFMZKPPHHHCB-HRFVKAFMSA-N	-2	0	130.099	-0.208	50	0	in-vitro	ABAARL
O=C([O-])[C@H]1N[C@H](C(=O)[O-])CS1	3883775	169354702	/nfs/dbraw/zinc/35/47/02/169354702.db2.gz	DAXBISKSIDBYEU-HRFVKAFMSA-N	-2	0	177.181	-0.813	50	0	in-man	ABAARL
O=C([O-])[C@H]1C[C@H]1C(=O)[O-]	134528	169354903	/nfs/dbraw/zinc/35/49/03/169354903.db2.gz	RLWFMZKPPHHHCB-WSOKHJQSSA-N	-2	0	130.099	-0.208	50	0	in-vitro	ABAARL
O=C([O-])c1cc(=O)cc(C(=O)[O-])[nH]1	6523946	169355359	/nfs/dbraw/zinc/35/53/59/169355359.db2.gz	XTLJJHGQACAZMS-UHFFFAOYSA-N	-2	0	183.119	-0.229	50	0	in-vitro,metabolite	ABAARL
O=C([O-])c1cc(C(=O)[O-])[nH]n1	2597098	169355410	/nfs/dbraw/zinc/35/54/10/169355410.db2.gz	YDMVPJZBYSWOOP-UHFFFAOYSA-N	-2	0	156.097	-0.194	50	0	in-vitro	ABAARL
O=C([O-])c1cc(C(=O)[O-])ncn1	4798976	169355541	/nfs/dbraw/zinc/35/55/41/169355541.db2.gz	XIEOKRXVAACBHI-UHFFFAOYSA-N	-2	0	168.108	-0.127	50	0		ABAARL
O=C([O-])c1c[nH]c(=O)c(C(=O)[O-])c1	39642718	169355590	/nfs/dbraw/zinc/35/55/90/169355590.db2.gz	RYMODSJMRITVGB-UHFFFAOYSA-N	-2	0	183.119	-0.229	50	0		ABAARL
O=C([O-])c1cc(=O)[n-]o1	19737045	169355861	/nfs/dbraw/zinc/35/58/61/169355861.db2.gz	VOCWBIGTEMMVGZ-UHFFFAOYSA-N	-2	0	129.071	-0.334	50	0	in-vitro	ABAARL
O=C([O-])c1cc([O-])[nH]c(=O)c1	19202599	169356157	/nfs/dbraw/zinc/35/61/57/169356157.db2.gz	CSGQJHQYWJLPKY-UHFFFAOYSA-N	-2	0	155.109	-0.221	50	0	in-vitro	ABAARL
O=C([O-])c1ccc(C(=O)[O-])nn1	4202507	169357415	/nfs/dbraw/zinc/35/74/15/169357415.db2.gz	FJPJFQGISLJONZ-UHFFFAOYSA-N	-2	0	168.108	-0.127	50	0		ABAARL
O=C([O-])c1c[nH]nc1C(=O)[O-]	6025475	169359002	/nfs/dbraw/zinc/35/90/02/169359002.db2.gz	IKTPUTARUKSCDG-UHFFFAOYSA-N	-2	0	156.097	-0.194	50	0	in-vitro	ABAARL
O=C([O-])c1cnc(C(=O)[O-])nc1	34303198	169359033	/nfs/dbraw/zinc/35/90/33/169359033.db2.gz	PIVRLVQKXVLRCA-UHFFFAOYSA-N	-2	0	168.108	-0.127	50	0		ABAARL
O=C([O-])c1cnc2[n-]ncn2c1=O	5010791	169359528	/nfs/dbraw/zinc/35/95/28/169359528.db2.gz	ZLECSPGQMXYNOA-UHFFFAOYSA-N	-2	0	180.123	-0.884	50	0	in-vitro	ABAARL
O=C([O-])c1ccnnc1C(=O)[O-]	34327905	169359548	/nfs/dbraw/zinc/35/95/48/169359548.db2.gz	RDQWJNPUOHXYCV-UHFFFAOYSA-N	-2	0	168.108	-0.127	50	0	in-vitro	ABAARL
O=C([O-])c1cnc(C(=O)[O-])cn1	4202413	169359607	/nfs/dbraw/zinc/35/96/07/169359607.db2.gz	GMIOYJQLNFNGPR-UHFFFAOYSA-N	-2	0	168.108	-0.127	50	0	in-vitro	ABAARL
O=C([O-])c1c[nH][nH]c1=O	26189195	169359704	/nfs/dbraw/zinc/35/97/04/169359704.db2.gz	UZVAVNYJJAUYRH-UHFFFAOYSA-N	-2	0	128.087	-0.187	50	0		ABAARL
O=C([O-])c1cnc2[nH]cnn2c1=O	6413816	169360002	/nfs/dbraw/zinc/36/00/02/169360002.db2.gz	BVJYXVOQPBYXDV-UHFFFAOYSA-N	-2	0	180.123	-0.884	50	0	in-vitro	ABAARL
O=C([O-])c1cncc(C(=O)[O-])n1	13513744	169360534	/nfs/dbraw/zinc/36/05/34/169360534.db2.gz	CGGUNVYOABLSQD-UHFFFAOYSA-N	-2	0	168.108	-0.127	50	0	in-vitro	ABAARL
O=C([O-])c1cnncc1C(=O)[O-]	1529132	169360577	/nfs/dbraw/zinc/36/05/77/169360577.db2.gz	YRTBTTMXMPXJBB-UHFFFAOYSA-N	-2	0	168.108	-0.127	50	0	in-vitro	ABAARL
O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])O1	391119	169380498	/nfs/dbraw/zinc/38/04/98/169380498.db2.gz	UKZDIMBDWHZXOK-VVJJHMBFSA-N	-2	0	174.108	-0.913	50	0	in-vitro	ABAARL
O=C1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])O1	391118	169380659	/nfs/dbraw/zinc/38/06/59/169380659.db2.gz	UKZDIMBDWHZXOK-FONMRSAGSA-N	-2	0	174.108	-0.913	50	0	in-vitro	ABAARL
O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	1728796	169380787	/nfs/dbraw/zinc/38/07/87/169380787.db2.gz	CJSMOECOKYPHSC-RFZPGFLSSA-N	-2	0	172.136	-0.249	50	0	in-vitro	ABAARL
O=C1C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])O1	391120	169382037	/nfs/dbraw/zinc/38/20/37/169382037.db2.gz	UKZDIMBDWHZXOK-OKKQSCSOSA-N	-2	0	174.108	-0.913	50	0	in-vitro	ABAARL
O=C1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1	1728795	169382239	/nfs/dbraw/zinc/38/22/39/169382239.db2.gz	CJSMOECOKYPHSC-SYDPRGILSA-N	-2	0	172.136	-0.249	50	0	in-vitro	ABAARL
O=C1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])O1	391121	169382596	/nfs/dbraw/zinc/38/25/96/169382596.db2.gz	UKZDIMBDWHZXOK-ZAFYKAAXSA-N	-2	0	174.108	-0.913	50	0	in-vitro	ABAARL
n1[nH]nc2c1[N-]c1nonc1[N-]2	1194591	169491660	/nfs/dbraw/zinc/49/16/60/169491660.db2.gz	MRCXJRHHMYIJLB-UHFFFAOYSA-N	-2	0	165.116	-0.012	50	0		ABAARL
O=C([O-])C1(C(=O)[O-])CC1	388470	170994385	/nfs/dbraw/zinc/99/43/85/170994385.db2.gz	FDKLLWKMYAMLIF-UHFFFAOYSA-N	-2	0	130.099	-0.064	50	0		ABAARL
O=C([O-])CC(=O)C(=O)[O-]	1532521	170997802	/nfs/dbraw/zinc/99/78/02/170997802.db2.gz	KHPXUQMNIQBQEV-UHFFFAOYSA-N	-2	0	132.071	-0.885	50	0	endogenous,in-man	ABAARL
O=C([O-])c1cccc(C(=O)[O-])[n+]1[O-]	1718830	171002139	/nfs/dbraw/zinc/00/21/39/171002139.db2.gz	JWCYHGVYVDMHQT-UHFFFAOYSA-N	-2	0	183.119	-0.284	50	0		ABAARL
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)[O-]	1849963	171002628	/nfs/dbraw/zinc/00/26/28/171002628.db2.gz	GXEKYRXVRROBEV-FSIIMWSLSA-N	-2	0	186.163	-0.051	50	0	endogenous	ABAARL
O=C([O-])CC(C(=O)[O-])C(=O)[O-]	1757831	171003095	/nfs/dbraw/zinc/00/30/95/171003095.db2.gz	RWLDAJMGAVDXSH-UHFFFAOYSA-N	-3	0	162.097	-0.754	50	0		ABAARL
O=C([O-])CC(O)CC(=O)[O-]	2556454	171007274	/nfs/dbraw/zinc/00/72/74/171007274.db2.gz	ZQHYXNSQOIDNTL-UHFFFAOYSA-N	-2	0	148.114	-0.703	50	0	endogenous,in-man	ABAARL
O=C([O-])c1[n-][nH]c(=O)c1CCO	3883095	171010167	/nfs/dbraw/zinc/01/01/67/171010167.db2.gz	LESDDCBVPLJKFK-UHFFFAOYSA-N	-2	0	172.140	-0.652	50	0	in-vitro	ABAARL
O=C([O-])[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	3872447	171010224	/nfs/dbraw/zinc/01/02/24/171010224.db2.gz	GXEKYRXVRROBEV-FBXFSONDSA-N	-2	0	186.163	-0.051	50	0	endogenous,in-vitro	ABAARL
O=C([O-])c1nccnc1C(=O)[O-]	3860696	171010373	/nfs/dbraw/zinc/01/03/73/171010373.db2.gz	ZUCRGHABDDWQPY-UHFFFAOYSA-N	-2	0	168.108	-0.127	50	0		ABAARL
O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)[O-]	3872448	171010388	/nfs/dbraw/zinc/01/03/88/171010388.db2.gz	GXEKYRXVRROBEV-JGWLITMVSA-N	-2	0	186.163	-0.051	50	0	endogenous,in-vitro	ABAARL
O=C([O-])c1n[nH]nc1C(=O)[O-]	3900783	171010793	/nfs/dbraw/zinc/01/07/93/171010793.db2.gz	TZFOEYRGARRRGO-UHFFFAOYSA-N	-2	0	157.085	-0.799	50	0	in-vitro	ABAARL
O=C([O-])CC(=O)N1CC(C(=O)[O-])C1	4106557	171011134	/nfs/dbraw/zinc/01/11/34/171011134.db2.gz	GQANLYQCDYXBFI-UHFFFAOYSA-N	-2	0	187.151	-0.996	50	0		ABAARL
O=C([O-])C(F)(F)S(=O)(=O)[O-]	4356378	171012635	/nfs/dbraw/zinc/01/26/35/171012635.db2.gz	YIBFJCKIOIVKIU-UHFFFAOYSA-N	-2	0	176.096	-0.448	50	0		ABAARL
O=C([O-])c1n[nH]c(=O)[n-]1	4343380	171012965	/nfs/dbraw/zinc/01/29/65/171012965.db2.gz	KNSPHEMRHVERJM-UHFFFAOYSA-N	-2	0	129.075	-0.792	50	0	in-vitro	ABAARL
O=C([O-])CNc1nc(F)cc(=O)[nH]1	6025468	171018595	/nfs/dbraw/zinc/01/85/95/171018595.db2.gz	PWYANJBISBTCBW-UHFFFAOYSA-N	-2	0	187.130	-0.595	50	0		ABAARL
O=C([O-])C(=O)[O-]	6021239	171018841	/nfs/dbraw/zinc/01/88/41/171018841.db2.gz	MUBZPKHOEPUJKR-UHFFFAOYSA-N	-2	0	90.034	-0.844	50	0	in-man,metabolite	ABAARL
O=c1nc2cn[n-]cc-2c(=O)[n-]1	6493863	171020649	/nfs/dbraw/zinc/02/06/49/171020649.db2.gz	OXXOHYAWQSFGSU-UHFFFAOYSA-N	-2	0	164.124	-0.994	50	0	in-vitro	ABAARL
O=C([O-])c1[n-]c[nH+]c1C(=O)[O-]	15852947	171029841	/nfs/dbraw/zinc/02/98/41/171029841.db2.gz	ZEVWQFWTGHFIDH-UHFFFAOYSA-N	-2	0	156.097	-0.194	50	0	in-vitro	ABAARL
O=c1[n-][n-]c(=O)c2n[nH]nc12	18203489	171033119	/nfs/dbraw/zinc/03/31/19/171033119.db2.gz	OFOWYXHDQSVWJJ-UHFFFAOYSA-N	-2	0	153.101	-0.841	50	0		ABAARL
O=C([O-])C(F)(F)C(=O)[O-]	19615844	171034857	/nfs/dbraw/zinc/03/48/57/171034857.db2.gz	LIHVFFFGWFBSAT-UHFFFAOYSA-N	-2	0	140.041	-0.209	50	0	in-vitro	ABAARL
O=C([O-])C(F)C(=O)[O-]	19616177	171034935	/nfs/dbraw/zinc/03/49/35/171034935.db2.gz	RBCXEDQEZDUMHD-UHFFFAOYSA-N	-2	0	122.051	-0.506	50	0	in-vitro	ABAARL
O=C([O-])c1cccc(=O)n1[O-]	38220309	171068567	/nfs/dbraw/zinc/06/85/67/171068567.db2.gz	QJEZBSWVHDOAFS-UHFFFAOYSA-N	-2	0	155.109	-0.216	50	0	in-vitro	ABAARL
O=C([O-])c1ncc(O)cn1	39052256	171071359	/nfs/dbraw/zinc/07/13/59/171071359.db2.gz	GJEGYXYPWJJUPE-UHFFFAOYSA-N	-2	0	140.098	-0.120	50	0		ABAARL
O=C([O-])c1cccn([O-])c1=O	39059650	171072006	/nfs/dbraw/zinc/07/20/06/171072006.db2.gz	VQLWLSUQDIXNBD-UHFFFAOYSA-N	-2	0	155.109	-0.216	50	0	in-vitro	ABAARL
O=C([O-])C1(C(=O)[O-])C[C@H]1F	39065985	171072455	/nfs/dbraw/zinc/07/24/55/171072455.db2.gz	FKEMAYUZSSPUGG-UWTATZPHSA-N	-2	0	148.089	-0.116	50	0		ABAARL
O=C([O-])C1(C(=O)[O-])C[C@@H]1F	39065984	171072613	/nfs/dbraw/zinc/07/26/13/171072613.db2.gz	FKEMAYUZSSPUGG-REOHCLBHSA-N	-2	0	148.089	-0.116	50	0		ABAARL
O=C([O-])c1n[n-]c2ccnn2c1=O	40163985	171080844	/nfs/dbraw/zinc/08/08/44/171080844.db2.gz	KBHSMFJOBXYCNF-UHFFFAOYSA-N	-2	0	180.123	-0.472	50	0		ABAARL
O=C([O-])C1(C(=O)[O-])CCCO1	64033582	171104459	/nfs/dbraw/zinc/10/44/59/171104459.db2.gz	OINUQWITTXRLQG-UHFFFAOYSA-N	-2	0	160.125	-0.295	50	0		ABAARL
O=C([O-])C(C(=O)[O-])[C@H]1CCOC1	71372299	171107079	/nfs/dbraw/zinc/10/70/79/171107079.db2.gz	HQUBKNURKXIOCY-BYPYZUCNSA-N	-2	0	174.152	-0.192	50	0	in-vitro	ABAARL
O=C([O-])C(C(=O)[O-])[C@@H]1CCOC1	71372298	171107329	/nfs/dbraw/zinc/10/73/29/171107329.db2.gz	HQUBKNURKXIOCY-SCSAIBSYSA-N	-2	0	174.152	-0.192	50	0	in-vitro	ABAARL
O=C([O-])c1n[n-]ccc1=O	90225724	171133865	/nfs/dbraw/zinc/13/38/65/171133865.db2.gz	IABMSFZLDSRRQZ-UHFFFAOYSA-N	-2	0	140.098	-0.532	50	0	in-vitro	ABAARL
O=S([O-])OS(=O)[O-]	238882203	171187418	/nfs/dbraw/zinc/18/74/18/171187418.db2.gz	CSABAZBYIWDIDE-UHFFFAOYSA-N	-2	0	146.145	-0.724	50	0		ABAARL
[NH]C(=O)NO	100019199	171197958	/nfs/dbraw/zinc/19/79/58/171197958.db2.gz	HHPIOEBKIDHHGL-UHFFFAOYSA-N	-2	0	75.047	-0.632	50	0		ABAARL
O=C([O-])c1[nH]c(=O)[nH]c(=O)c1Cl	1663997	171207406	/nfs/dbraw/zinc/20/74/06/171207406.db2.gz	AJYLJEAORVKEHN-UHFFFAOYSA-N	-2	0	190.542	-0.585	50	0	in-vitro	ABAARL
O=C([O-])C(=O)C(O)C(=O)[O-]	100067143	171216022	/nfs/dbraw/zinc/21/60/22/171216022.db2.gz	BZCOSCNPHJNQBP-OWOJBTEDSA-N	-2	0	148.070	-0.517	50	0	in-vitro	ABAARL
C[C@]1(C(=O)[O-])OC(=O)C[C@H]1C(=O)[O-]	14444595	325597296	/nfs/dbraw/zinc/59/72/96/325597296.db2.gz	QHPDZVMMOHPSQQ-NOWQDGDBSA-N	-2	0	188.135	-0.523	50	0		ABAARL
O=C([O-])C[C@]1(C(=O)[O-])CCC(=O)O1	14444588	325597528	/nfs/dbraw/zinc/59/75/28/325597528.db2.gz	FMWCVXXCFOTHGM-ZETCQYMHSA-N	-2	0	188.135	-0.379	50	0		ABAARL
O=C([O-])CC(CC(=O)[O-])C(=O)[O-]	334493	342933951	/nfs/dbraw/zinc/93/39/51/342933951.db2.gz	KQTIIICEAUMSDG-UHFFFAOYSA-N	-3	0	176.124	-0.363	50	0	endogenous,in-man	ABAARL
C[C@](O)(CC(=O)[O-])C(=O)[O-]	389529	342935990	/nfs/dbraw/zinc/93/59/90/342935990.db2.gz	XFTRTWQBIOMVPK-YFKPBYRVSA-N	-2	0	148.114	-0.703	50	0	in-man,metabolite	ABAARL
CC1=C(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)N1	539105	342940702	/nfs/dbraw/zinc/94/07/02/342940702.db2.gz	DVWRJIDFABZYGY-BYPYZUCNSA-N	-2	0	199.162	-0.434	50	0		ABAARL
O=C([O-])CCC(=O)[O-]	895030	342941461	/nfs/dbraw/zinc/94/14/61/342941461.db2.gz	KDYFGRWQOYBRFD-UHFFFAOYSA-N	-2	0	118.088	-0.064	50	0	endogenous,world	ABAARL
O=C([O-])CC(=O)[O-]	895212	342941541	/nfs/dbraw/zinc/94/15/41/342941541.db2.gz	OFOBLEOULBTSOW-UHFFFAOYSA-N	-2	0	104.061	-0.454	50	0	endogenous,world	ABAARL
C[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	895984	342941587	/nfs/dbraw/zinc/94/15/87/342941587.db2.gz	NPYQJIHHTGFBLN-HRFVKAFMSA-N	-2	0	148.114	-0.847	50	0	in-vitro	ABAARL
CC[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	901205	342942004	/nfs/dbraw/zinc/94/20/04/342942004.db2.gz	JUCRENBZZQKFGK-IUYQGCFVSA-N	-2	0	162.141	-0.457	50	0	in-vitro	ABAARL
CC(C)[C@H](C(=O)[O-])[C@H](O)C(=O)[O-]	902048	342942046	/nfs/dbraw/zinc/94/20/46/342942046.db2.gz	RNQHMTFBUSSBJQ-WHFBIAKZSA-N	-2	0	176.168	-0.211	50	0	in-vivo	ABAARL
CC(C)[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	902054	342942084	/nfs/dbraw/zinc/94/20/84/342942084.db2.gz	RNQHMTFBUSSBJQ-RFZPGFLSSA-N	-2	0	176.168	-0.211	50	0	in-vivo	ABAARL
C[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	895988	342942159	/nfs/dbraw/zinc/94/21/59/342942159.db2.gz	NPYQJIHHTGFBLN-STHAYSLISA-N	-2	0	148.114	-0.847	50	0	in-vitro,metabolite	ABAARL
O=C([O-])c1nsnc1C(=O)[O-]	1231760	342943563	/nfs/dbraw/zinc/94/35/63/342943563.db2.gz	CCKODBHYAPROLJ-UHFFFAOYSA-N	-2	0	174.137	-0.066	50	0	in-vitro	ABAARL
O=C([O-])c1nonc1C(=O)[O-]	1304676	342944694	/nfs/dbraw/zinc/94/46/94/342944694.db2.gz	DVGGYXXTNYZERM-UHFFFAOYSA-N	-2	0	158.069	-0.534	50	0	in-vitro	ABAARL
O=C([O-])C1([P@](=O)([O-])O)CC1	1618739	342952241	/nfs/dbraw/zinc/95/22/41/342952241.db2.gz	WGRPTPLJWFEPFZ-UHFFFAOYSA-N	-2	0	166.069	-0.219	50	0		ABAARL
C[C@H](C(=O)[O-])S(=O)(=O)[O-]	1759130	342964158	/nfs/dbraw/zinc/96/41/58/342964158.db2.gz	WBGKAOURNYRYBT-UWTATZPHSA-N	-2	0	154.143	-0.653	50	0		ABAARL
O=C([O-])C[P@](=O)([O-])CO	3099496	342980734	/nfs/dbraw/zinc/98/07/34/342980734.db2.gz	XSYQWSDESMWDLA-UHFFFAOYSA-N	-2	0	154.058	-0.709	50	0		ABAARL
C/C(C(=O)[O-])=C(/CC(=O)[O-])C(=O)[O-]	3869519	342985302	/nfs/dbraw/zinc/98/53/02/342985302.db2.gz	NUZLRKBHOBPTQV-ONEGZZNKSA-N	-3	0	188.135	-0.053	50	0	in-vitro	ABAARL
CCn1nnc(C(=O)[O-])c1C(=O)[O-]	4339540	342990904	/nfs/dbraw/zinc/99/09/04/342990904.db2.gz	WLGUNSSJWJBRJH-UHFFFAOYSA-N	-2	0	185.139	-0.306	50	0		ABAARL
Cc1nn2c(=O)c(C(=O)[O-])cnc2[n-]1	4713499	342994387	/nfs/dbraw/zinc/99/43/87/342994387.db2.gz	GRFFCRIIYZSEAF-UHFFFAOYSA-N	-2	0	194.150	-0.576	50	0	in-vitro	ABAARL
C[C@H](CS(=O)[O-])C(=O)[O-]	4950969	342996997	/nfs/dbraw/zinc/99/69/97/342996997.db2.gz	OHQGYUUBUWRDNX-GSVOUGTGSA-N	-2	0	152.171	-0.071	50	0		ABAARL
Cc1nc([O-])c(F)c(=O)[n-]1	17289381	343046368	/nfs/dbraw/zinc/04/63/68/343046368.db2.gz	REAPDCOFEGTTLS-UHFFFAOYSA-N	-2	0	144.105	-0.077	50	0	in-vitro	ABAARL
Cc1cc(=O)n2nc(C(=O)[O-])[n-]c2n1	19015006	343049378	/nfs/dbraw/zinc/04/93/78/343049378.db2.gz	HBGZHONGRRAFMI-UHFFFAOYSA-N	-2	0	194.150	-0.163	50	0		ABAARL
Cc1cc(=O)n(CC(=O)[O-])[n-]1	19089046	343049966	/nfs/dbraw/zinc/04/99/66/343049966.db2.gz	ZWFRIMXKUMZUJJ-UHFFFAOYSA-N	-2	0	156.141	-0.321	50	0		ABAARL
Cc1c(C(=O)[O-])[n-][nH]c1=O	19702776	343058615	/nfs/dbraw/zinc/05/86/15/343058615.db2.gz	QWUJNMFVWICHOQ-UHFFFAOYSA-N	-2	0	142.114	-0.290	50	0		ABAARL
CC1=C(C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)N1	19701740	343058674	/nfs/dbraw/zinc/05/86/74/343058674.db2.gz	DVWRJIDFABZYGY-SCSAIBSYSA-N	-2	0	199.162	-0.434	50	0		ABAARL
Cc1[n-]n(C)c(=O)c1CC(=O)[O-]	34972624	343126678	/nfs/dbraw/zinc/12/66/78/343126678.db2.gz	NQMZAXGXHLUODU-YFKPBYRVSA-N	-2	0	170.168	-0.075	50	0	in-vitro	ABAARL
CC(=CCC(=O)[O-])C(=O)C(=O)[O-]	79052309	343586241	/nfs/dbraw/zinc/58/62/41/343586241.db2.gz	AZAMSTQBPOVYAK-FSSWKIGTSA-N	-2	0	172.136	-0.083	50	0		ABAARL
Cn1[n-]c(C(=O)[O-])cc1=O	97840697	343703642	/nfs/dbraw/zinc/70/36/42/343703642.db2.gz	DROSEJRQKIQKQY-UHFFFAOYSA-N	-2	0	142.114	-0.711	50	0		ABAARL
Cc1[n-]n(CC(=O)[O-])c(=O)c1C	100002275	343707925	/nfs/dbraw/zinc/70/79/25/343707925.db2.gz	OAZILZBSQTUYNS-UHFFFAOYSA-N	-2	0	170.168	-0.122	50	0		ABAARL
CCCC([O-])=C1C(=O)[N-]C(=O)NC1=O	100080825	343710580	/nfs/dbraw/zinc/71/05/80/343710580.db2.gz	KHKINLXNDKGAPM-UHFFFAOYSA-N	-2	0	198.178	-0.035	50	0		ABAARL
C[C@H](O)Cc1c(C(=O)[O-])[n-][nH]c1=O	100124628	343711521	/nfs/dbraw/zinc/71/15/21/343711521.db2.gz	XIAUIPUBJGVUDU-VKHMYHEASA-N	-2	0	186.167	-0.676	50	0	in-vitro	ABAARL
CC([O-])=C1C(=O)[N-]C(=O)NC1=O	100222553	343712898	/nfs/dbraw/zinc/71/28/98/343712898.db2.gz	FZYQXHPLCISFQZ-UHFFFAOYSA-N	-2	0	170.124	-0.816	50	0	biogenic	ABAARL
Cc1[n-]n(C)c(=O)c1CC(=O)[O-]	100466453	343717389	/nfs/dbraw/zinc/71/73/89/343717389.db2.gz	NQMZAXGXHLUODU-RXMQYKEDSA-N	-2	0	170.168	-0.075	50	0	in-vitro	ABAARL
N/C(=C\C(=O)[O-])C[P@@](=O)([O-])O	100789921	343720643	/nfs/dbraw/zinc/72/06/43/343720643.db2.gz	MXCFJUORCXVLIB-IWQZZHSRSA-N	-2	0	181.084	-0.909	50	0	biogenic	ABAARL
C[C@@](O)(CC(=O)[O-])C(=O)[O-]	389528	351277880	/nfs/dbraw/zinc/27/78/80/351277880.db2.gz	XFTRTWQBIOMVPK-RXMQYKEDSA-N	-2	0	148.114	-0.703	50	0	in-man,metabolite	ABAARL
CC[C@@H](C(=O)[O-])[C@H](O)C(=O)[O-]	901202	351283235	/nfs/dbraw/zinc/28/32/35/351283235.db2.gz	JUCRENBZZQKFGK-DMTCNVIQSA-N	-2	0	162.141	-0.457	50	0	in-vitro	ABAARL
CC[C@@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	901206	351283341	/nfs/dbraw/zinc/28/33/41/351283341.db2.gz	JUCRENBZZQKFGK-QWWZWVQMSA-N	-2	0	162.141	-0.457	50	0	in-vitro	ABAARL
O=NN(CC(=O)[O-])C[P@](=O)([O-])O	5178422	351340275	/nfs/dbraw/zinc/34/02/75/351340275.db2.gz	BJYYBQPCMQGLLZ-UHFFFAOYSA-N	-2	0	198.071	-0.810	50	0	in-vitro	ABAARL
O=C([O-])C[C@@]1(C(=O)[O-])CCC(=O)O1	14444586	351373828	/nfs/dbraw/zinc/37/38/28/351373828.db2.gz	FMWCVXXCFOTHGM-SSDOTTSWSA-N	-2	0	188.135	-0.379	50	0		ABAARL
O=c1[n-]cnc([O-])c1F	22002367	351411235	/nfs/dbraw/zinc/41/12/35/351411235.db2.gz	XGSFAIWGUAFXSG-UHFFFAOYSA-N	-2	0	130.078	-0.385	50	0	in-vitro	ABAARL
O=C([O-])[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)[O-]	2508150	375286677	/nfs/dbraw/zinc/28/66/77/375286677.db2.gz	GXEKYRXVRROBEV-GUCUJZIJSA-N	-2	0	186.163	-0.051	50	0	endogenous	ABAARL
O=C([O-])Cn1[n-]cc2c(=O)ncnc1-2	100819869	409445810	/nfs/dbraw/zinc/44/58/10/409445810.db2.gz	ZAQTUJRTUQUXCG-UHFFFAOYSA-N	-2	0	194.150	-0.844	50	0		ABAARL
O=C1C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	1728797	526316664	/nfs/dbraw/zinc/31/66/64/526316664.db2.gz	CJSMOECOKYPHSC-WHFBIAKZSA-N	-2	0	172.136	-0.249	50	0	in-vitro	ABAARL
O=C([O-])c1ncc(=O)[nH]c1C(=O)[O-]	15446196	526408927	/nfs/dbraw/zinc/40/89/27/526408927.db2.gz	IEFXAUUVZLXLNL-UHFFFAOYSA-N	-2	0	184.107	-0.834	50	0	in-vitro	ABAARL
Cc1nc(C(=O)[O-])c(F)c(=O)[n-]1	8462066	526657762	/nfs/dbraw/zinc/65/77/62/526657762.db2.gz	RCUUJAAGZRLUIG-UHFFFAOYSA-N	-2	0	172.115	-0.084	50	0		ABAARL
CC(C)N(CC(=O)[O-])C(=O)C(=O)[O-]	71780996	537867488	/nfs/dbraw/zinc/86/74/88/537867488.db2.gz	MXUPRIUYPRKGHX-UHFFFAOYSA-N	-2	0	189.167	-0.607	50	0		ABAARL
O=C([O-])CNc1ncc(C(=O)[O-])o1	725256380	537922127	/nfs/dbraw/zinc/92/21/27/537922127.db2.gz	IMZSWBUKWJSRJO-UHFFFAOYSA-N	-2	0	186.123	-0.131	50	0		ABAARL
O=C([O-])C(F)(F)S(=O)[O-]	148254082	538005434	/nfs/dbraw/zinc/00/54/34/538005434.db2.gz	ISRVBNNYDZWNKZ-UHFFFAOYSA-N	-2	0	160.097	-0.115	50	0		ABAARL
CCc1c(C)[n-]n(-c2nn[n-]n2)c1=O	12413172	1423219007	/nfs/dbraw/zinc/21/90/07/1423219007.db2.gz	GESHDMKFTNUBGB-UHFFFAOYSA-N	-2	0	194.198	-0.038	50	0		ABAARL
O=C([O-])Cn1nn[n-]c1=S	4533855	1423245187	/nfs/dbraw/zinc/24/51/87/1423245187.db2.gz	UOTQEHLQKASWQO-UHFFFAOYSA-N	-2	0	160.158	-0.580	50	0	in-vitro	ABAARL
O=C([O-])c1ccc(-c2nnn[n-]2)nc1	24602	1423478027	/nfs/dbraw/zinc/47/80/27/1423478027.db2.gz	AOENMVXVGUYPCW-UHFFFAOYSA-N	-2	0	191.150	-0.040	50	0		ABAARL
C[C@H](Sc1nn[n-]n1)C(=O)[O-]	20395899	1423776887	/nfs/dbraw/zinc/77/68/87/1423776887.db2.gz	VBWYAKMJWHGBIV-REOHCLBHSA-N	-2	0	174.185	-0.235	50	0		ABAARL
O=C([O-])CCCc1nn[n-]n1	82522530	1423798405	/nfs/dbraw/zinc/79/84/05/1423798405.db2.gz	LALQGOMCBXAJNM-UHFFFAOYSA-N	-2	0	156.145	-0.393	50	0		ABAARL
O=C([O-])c1ccc(-c2nn[n-]n2)cn1	82563925	1423872869	/nfs/dbraw/zinc/87/28/69/1423872869.db2.gz	ROHIIUVBCHQIIV-UHFFFAOYSA-N	-2	0	191.150	-0.040	50	0		ABAARL
O=C([O-])CSCc1nn[n-]n1	95121953	1423933012	/nfs/dbraw/zinc/93/30/12/1423933012.db2.gz	JDPDCPHPEJYPFM-UHFFFAOYSA-N	-2	0	174.185	-0.483	50	0		ABAARL
CCc1c(C)[n-]n(-c2nn[n-]n2)c1=O	4784270	1424085964	/nfs/dbraw/zinc/08/59/64/1424085964.db2.gz	WAVWUEFMWJZZFB-UHFFFAOYSA-N	-2	0	194.198	-0.450	50	0	in-vivo	ABAARL
O=C([O-])CCc1nn[n-]n1	34925418	1424427323	/nfs/dbraw/zinc/42/73/23/1424427323.db2.gz	SSTPUPJGNDJBTO-UHFFFAOYSA-N	-2	0	142.118	-0.783	50	0	in-vitro	ABAARL
Cc1cc(=O)n(-c2nn[n-]n2)[n-]1	100165724	1424523134	/nfs/dbraw/zinc/52/31/34/1424523134.db2.gz	REAYBSMCILYSSD-UHFFFAOYSA-N	-2	0	166.144	-0.601	50	0		ABAARL
C[C@@H](Sc1nn[n-]n1)C(=O)[O-]	20395897	1424634093	/nfs/dbraw/zinc/63/40/93/1424634093.db2.gz	VBWYAKMJWHGBIV-UWTATZPHSA-N	-2	0	174.185	-0.235	50	0		ABAARL
Cn1nnc(C(=O)[O-])c1C(=O)[O-]	6861532	571877744	/nfs/dbraw/zinc/87/77/44/571877744.db2.gz	PYVIJVFIVYJIBO-UHFFFAOYSA-N	-2	0	171.112	-0.789	50	0		ABAARL
C[P@@](=O)([O-])CC(=O)[O-]	1229896	572178569	/nfs/dbraw/zinc/17/85/69/572178569.db2.gz	OPUAUEHUWLKKIV-UHFFFAOYSA-N	-2	0	138.059	-0.029	50	0		ABAARL
CC(O)(CC(=O)[O-])CC(=O)[O-]	1669	574410932	/nfs/dbraw/zinc/41/09/32/574410932.db2.gz	NPOAOTPXWNWTSH-UHFFFAOYSA-N	-2	0	162.141	-0.313	50	0	endogenous,in-man	ABAARL
CC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	262217	574410969	/nfs/dbraw/zinc/41/09/69/574410969.db2.gz	OTCCIMWXFLJLIA-SCSAIBSYSA-N	-2	0	175.140	-0.950	50	0	endogenous,in-vitro	ABAARL
C[C@H](NC(=O)CCC(=O)[O-])C(=O)[O-]	3175543	574411949	/nfs/dbraw/zinc/41/19/49/574411949.db2.gz	KAOMVEQNJVSESC-BYPYZUCNSA-N	-2	0	189.167	-0.560	50	0	endogenous,in-vitro	ABAARL
C[C@@H](NC(=O)CCC(=O)[O-])C(=O)[O-]	3175544	574411951	/nfs/dbraw/zinc/41/19/51/574411951.db2.gz	KAOMVEQNJVSESC-SCSAIBSYSA-N	-2	0	189.167	-0.560	50	0	endogenous,in-vitro	ABAARL
O=P([O-])([O-])O[P@](=O)([O-])O	6827695	574412753	/nfs/dbraw/zinc/41/27/53/574412753.db2.gz	XPPKVPWEQAFLFU-UHFFFAOYSA-N	-3	0	177.973	-0.812	50	0	endogenous,fda	ABAARL
O=S([O-])[O-]	8383181	574412855	/nfs/dbraw/zinc/41/28/55/574412855.db2.gz	LSNNMFCWUKXFEE-UHFFFAOYSA-N	-2	0	82.080	-0.319	50	0	endogenous,world	ABAARL
O=C([O-])CCC(=O)NCC(=O)[O-]	13590074	574413357	/nfs/dbraw/zinc/41/33/57/574413357.db2.gz	HQESMQVYRAJTEA-UHFFFAOYSA-N	-2	0	175.140	-0.948	50	0	endogenous,in-vitro	ABAARL