smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])N1CCOC[C@@H]1c1nn[n-]n1	167985743	1441474779	/nfs/dbraw/zinc/47/47/79/1441474779.db2.gz	QUDBVWBVISNWCN-SCSAIBSYSA-N	-2	0	199.170	-0.749	10	0		ABAERL
CCO[C@H](CC(=O)[O-])c1nn[n-]n1	209115285	1441854180	/nfs/dbraw/zinc/85/41/80/1441854180.db2.gz	UKVJHMLSVLFLSX-SCSAIBSYSA-N	-2	0	186.171	-0.248	10	0		ABAERL
Nc1cn(CCC(=O)[O-])nc1C(=O)[O-]	229717136	582494777	/nfs/dbraw/zinc/49/47/77/582494777.db2.gz	QHJHKEOYOFSLIF-UHFFFAOYSA-N	-2	0	199.166	-0.362	10	0		ABAERL
CCO[N-]C(=O)[C@@H](OC)C(=O)[O-]	901982461	582592185	/nfs/dbraw/zinc/59/21/85/582592185.db2.gz	SXMMFEYLMDZAFP-SCSAIBSYSA-N	-2	0	177.156	-0.846	10	0		ABAERL
CCO[N-]C(=O)[C@H](OC)C(=O)[O-]	901982460	582592608	/nfs/dbraw/zinc/59/26/08/582592608.db2.gz	SXMMFEYLMDZAFP-BYPYZUCNSA-N	-2	0	177.156	-0.846	10	0		ABAERL
CN(Cc1nn[n-]n1)C1(C(=O)[O-])CC1	720117282	1442163127	/nfs/dbraw/zinc/16/31/27/1442163127.db2.gz	AGSPYYVSIJXQPZ-UHFFFAOYSA-N	-2	0	197.198	-0.751	10	0		ABAERL
O=C([O-])CN(Cc1nn[n-]n1)C1CC1	95122778	1443206435	/nfs/dbraw/zinc/20/64/35/1443206435.db2.gz	UJFBWWXYKWXQJS-UHFFFAOYSA-N	-2	0	197.198	-0.751	10	0		ABAERL
CC(C)[N@H+](CC(=O)[O-])Cc1nnn[n-]1	95207574	1443524740	/nfs/dbraw/zinc/52/47/40/1443524740.db2.gz	SZHNDQORLIHKKK-UHFFFAOYSA-N	-2	0	199.214	-0.505	10	0		ABAERL
CCCS(=O)(=O)[N-]c1nn[n-]n1	710016677	1449020967	/nfs/dbraw/zinc/02/09/67/1449020967.db2.gz	RINBAVOTOVKKCD-UHFFFAOYSA-N	-2	0	191.216	-0.649	10	0		ABAERL
O=C([O-])CCC(=O)CC(=O)[O-]	1532761	342946648	/nfs/dbraw/zinc/94/66/48/342946648.db2.gz	RTGHRDFWYQHVFW-UHFFFAOYSA-N	-2	0	160.125	-0.105	10	0	endogenous,in-man	ABAERL
C[C@H](Cn1[n-]c(=O)ccc1=O)C(=O)[O-]	57531595	343337701	/nfs/dbraw/zinc/33/77/01/343337701.db2.gz	KGYJVJXBEJYYLS-RXMQYKEDSA-N	-2	0	198.178	-0.330	10	0		ABAERL
CC1=C(C(=O)[O-])C=C(C(=O)[O-])[C@H](O)N1	72417103	343570412	/nfs/dbraw/zinc/57/04/12/343570412.db2.gz	CSCXPLRMWPKFCD-LURJTMIESA-N	-2	0	199.162	-0.722	10	0		ABAERL
O=c1[n-]c(NC2CC2)nc([O-])c1F	131461693	343886013	/nfs/dbraw/zinc/88/60/13/343886013.db2.gz	FPVFLIRPKBVHJK-UHFFFAOYSA-N	-2	0	185.158	-0.911	10	0		ABAERL
C/C(C(=O)[O-])=C(\CC(=O)[O-])C(=O)[O-]	3869518	166056028	/nfs/dbraw/zinc/05/60/28/166056028.db2.gz	NUZLRKBHOBPTQV-ARJAWSKDSA-N	-3	0	188.135	-0.053	10	0	endogenous,in-man	ABAERL
C=C(C(=O)[O-])P(=O)([O-])[O-]	38610960	166111712	/nfs/dbraw/zinc/11/17/12/166111712.db2.gz	XQOVFYPQIFBNBM-UHFFFAOYSA-N	-3	0	152.042	-0.238	10	0		ABAERL
CCCn1[n-]cc(C(=O)[O-])c1=O	133070578	343911450	/nfs/dbraw/zinc/91/14/50/343911450.db2.gz	NOWZZLZCXGNPPM-RXMQYKEDSA-N	-2	0	170.168	-0.075	10	0		ABAERL
CCn1[n-]cc(C(=O)[O-])c1=O	133069325	343911460	/nfs/dbraw/zinc/91/14/60/343911460.db2.gz	VKTLCOFAKVNVKY-SCSAIBSYSA-N	-2	0	156.141	-0.465	10	0		ABAERL
C=C(NP(=O)([O-])[O-])C(=O)[O-]	39058564	166138525	/nfs/dbraw/zinc/13/85/25/166138525.db2.gz	WHJABCCXFOXFTA-UHFFFAOYSA-N	-3	0	167.057	-0.733	10	0		ABAERL
CCn1[n-]cc(C(=O)[O-])c1=O	133069518	343911518	/nfs/dbraw/zinc/91/15/18/343911518.db2.gz	VKTLCOFAKVNVKY-BYPYZUCNSA-N	-2	0	156.141	-0.465	10	0		ABAERL
Cn1[n-]cc(C(=O)[O-])c1=O	133060753	343911531	/nfs/dbraw/zinc/91/15/31/343911531.db2.gz	VUQUTGFPJZDIDA-GSVOUGTGSA-N	-2	0	142.114	-0.855	10	0		ABAERL
CC(C)n1[n-]cc(C(=O)[O-])c1=O	133068482	343911535	/nfs/dbraw/zinc/91/15/35/343911535.db2.gz	WIPQRQSNHLBGGM-RXMQYKEDSA-N	-2	0	170.168	-0.076	10	0		ABAERL
Cn1[n-]cc(C(=O)[O-])c1=O	133060936	343911546	/nfs/dbraw/zinc/91/15/46/343911546.db2.gz	VUQUTGFPJZDIDA-VKHMYHEASA-N	-2	0	142.114	-0.855	10	0		ABAERL
CC(C)n1[n-]cc(C(=O)[O-])c1=O	133068690	343911568	/nfs/dbraw/zinc/91/15/68/343911568.db2.gz	WIPQRQSNHLBGGM-YFKPBYRVSA-N	-2	0	170.168	-0.076	10	0		ABAERL
CC(=O)C[C@H](O)COP(=O)([O-])[O-]	28393751	166247367	/nfs/dbraw/zinc/24/73/67/166247367.db2.gz	MLNRSGKOJGNCNS-YFKPBYRVSA-N	-2	0	198.111	-0.564	10	0		ABAERL
CC(=O)N1[C@H](C(=O)[O-])C[C@@H]1C(=O)[O-]	29326562	166265646	/nfs/dbraw/zinc/26/56/46/166265646.db2.gz	YHOCGNVJQZRXBU-SYDPRGILSA-N	-2	0	187.151	-0.855	10	0		ABAERL
CC(=O)P(=O)([O-])[O-]	5438333	166296156	/nfs/dbraw/zinc/29/61/56/166296156.db2.gz	TYVWLCJTWHVKRD-UHFFFAOYSA-N	-2	0	124.032	-0.289	10	0		ABAERL
CC(=O)[C@@H](O)CCOP(=O)([O-])[O-]	28397518	166298566	/nfs/dbraw/zinc/29/85/66/166298566.db2.gz	RLSIIOFLGWOKDY-YFKPBYRVSA-N	-2	0	198.111	-0.564	10	0		ABAERL
CC(C(=O)[O-])(C(=O)[O-])C(=O)[O-]	35569465	166337926	/nfs/dbraw/zinc/33/79/26/166337926.db2.gz	MCOFCVVDZHTYIX-UHFFFAOYSA-N	-3	0	162.097	-0.754	10	0		ABAERL
CC(C)(C(=O)[O-])S(=O)(=O)[O-]	1726637	166340699	/nfs/dbraw/zinc/34/06/99/166340699.db2.gz	BVJAYEVDNCCSIN-UHFFFAOYSA-N	-2	0	168.170	-0.263	10	0		ABAERL
CC(C)(C(=O)[O-])n1nncc1C(=O)[O-]	62317873	166342928	/nfs/dbraw/zinc/34/29/28/166342928.db2.gz	TVNQVDICAGMLDP-UHFFFAOYSA-N	-2	0	199.166	-0.204	10	0		ABAERL
CC(C)(C(=O)[O-])n1cc(C(=O)[O-])nn1	62317869	166343266	/nfs/dbraw/zinc/34/32/66/166343266.db2.gz	CJCVOESRZXFAKC-UHFFFAOYSA-N	-2	0	199.166	-0.204	10	0		ABAERL
CC(C)[C@]1(C(=O)[O-])O[C@H]1C(=O)[O-]	38671604	166621761	/nfs/dbraw/zinc/62/17/61/166621761.db2.gz	JKDXYARGPHPKBS-FFWSUHOLSA-N	-2	0	174.152	-0.051	10	0		ABAERL
CC(CO)(C(=O)[O-])C(=O)[O-]	34569179	166653081	/nfs/dbraw/zinc/65/30/81/166653081.db2.gz	RSBSDMKTBDOZAZ-UHFFFAOYSA-N	-2	0	148.114	-0.846	10	0		ABAERL
CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	13537113	166768052	/nfs/dbraw/zinc/76/80/52/166768052.db2.gz	SUUXERSKGBYKEZ-SCSAIBSYSA-N	-2	0	189.167	-0.560	10	0		ABAERL
CCCC(=O)NC(C(=O)[O-])C(=O)[O-]	98088000	166822278	/nfs/dbraw/zinc/82/22/78/166822278.db2.gz	AEEXIYIJAAEIRT-UHFFFAOYSA-N	-2	0	189.167	-0.560	10	0		ABAERL
CCNC(=O)P(=O)([O-])[O-]	13561077	167247042	/nfs/dbraw/zinc/24/70/42/167247042.db2.gz	IZWWUWVUAGTWGV-UHFFFAOYSA-N	-2	0	153.074	-0.106	10	0		ABAERL
CCOC(C(=O)[O-])C(=O)[O-]	14507010	167379032	/nfs/dbraw/zinc/37/90/32/167379032.db2.gz	OQAOAMIVYBYAMZ-UHFFFAOYSA-N	-2	0	148.114	-0.439	10	0		ABAERL
CO/C(=C/C(=O)[O-])C(=O)[O-]	5605372	168074387	/nfs/dbraw/zinc/07/43/87/168074387.db2.gz	AHJCDQGRYVBQQZ-NSCUHMNNSA-N	-2	0	146.098	-0.314	10	0		ABAERL
COC(=O)C/C(=C\C(=O)[O-])C(=O)[O-]	4099148	168080239	/nfs/dbraw/zinc/08/02/39/168080239.db2.gz	MRNZYUAGJLJQAM-DUXPYHPUSA-N	-2	0	188.135	-0.355	10	0	in-vitro,metabolite	ABAERL
COC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	34194679	168102074	/nfs/dbraw/zinc/10/20/74/168102074.db2.gz	AGMCKPMUGQGLSA-VKHMYHEASA-N	-2	0	191.139	-0.730	10	0		ABAERL
COC(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	34194681	168103299	/nfs/dbraw/zinc/10/32/99/168103299.db2.gz	AGMCKPMUGQGLSA-GSVOUGTGSA-N	-2	0	191.139	-0.730	10	0		ABAERL
COC(=O)P(=O)([O-])[O-]	34539809	168103921	/nfs/dbraw/zinc/10/39/21/168103921.db2.gz	BGYPJLADNCZNGX-UHFFFAOYSA-N	-2	0	140.031	-0.070	10	0		ABAERL
COC(C(=O)[O-])C(=O)[O-]	14507004	168138894	/nfs/dbraw/zinc/13/88/94/168138894.db2.gz	VLDSMCHWNWDAKQ-UHFFFAOYSA-N	-2	0	134.087	-0.829	10	0		ABAERL
COC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	82868176	168143604	/nfs/dbraw/zinc/14/36/04/168143604.db2.gz	LRJHBJRGCZMKFK-QWWZWVQMSA-N	-2	0	174.152	-0.193	10	0		ABAERL
COC1=C(C(=O)[O-])CN(C(=O)[O-])C1	90515366	168144582	/nfs/dbraw/zinc/14/45/82/168144582.db2.gz	QSMOEOBDNHJNTD-UHFFFAOYSA-N	-2	0	187.151	-0.035	10	0		ABAERL
CON(C(=O)[O-])C(=O)C(=O)[O-]	90411853	168198542	/nfs/dbraw/zinc/19/85/42/168198542.db2.gz	WXGSAXIXWIIWCO-UHFFFAOYSA-N	-2	0	163.085	-0.861	10	0		ABAERL
CON[C@@H](CC(=O)[O-])C(=O)[O-]	13373494	168201863	/nfs/dbraw/zinc/20/18/63/168201863.db2.gz	KWDXGALCQUZREM-VKHMYHEASA-N	-2	0	163.129	-0.935	10	0		ABAERL
CON[C@H](CC(=O)[O-])C(=O)[O-]	13373495	168202116	/nfs/dbraw/zinc/20/21/16/168202116.db2.gz	KWDXGALCQUZREM-GSVOUGTGSA-N	-2	0	163.129	-0.935	10	0		ABAERL
CO[C@@H](CC(=O)[O-])C(=O)[O-]	75538094	168203984	/nfs/dbraw/zinc/20/39/84/168203984.db2.gz	GTWJUDXIBMRDNK-VKHMYHEASA-N	-2	0	148.114	-0.439	10	0		ABAERL
CO[C@H](C(=O)[O-])[C@@H](OC)C(=O)[O-]	12153037	168211882	/nfs/dbraw/zinc/21/18/82/168211882.db2.gz	XVKXOQWFJYJRSK-ZXZARUISSA-N	-2	0	178.140	-0.814	10	0		ABAERL
CO[C@H](C(=O)[O-])[C@H](OC)C(=O)[O-]	12153036	168212901	/nfs/dbraw/zinc/21/29/01/168212901.db2.gz	XVKXOQWFJYJRSK-IMJSIDKUSA-N	-2	0	178.140	-0.814	10	0		ABAERL
CO[P@@](=O)([O-])CC(=O)[O-]	3626072	168221485	/nfs/dbraw/zinc/22/14/85/168221485.db2.gz	SZNLOKORAXUTRM-UHFFFAOYSA-N	-2	0	154.058	-0.097	10	0		ABAERL
CS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-]	45370351	168308170	/nfs/dbraw/zinc/30/81/70/168308170.db2.gz	PCJAJGVDQOJOMA-GBXIJSLDSA-N	-2	0	180.181	-0.752	10	0		ABAERL
C[C@@H](C(=O)[O-])N(O)[C@@H](C)C(=O)[O-]	14516378	168327169	/nfs/dbraw/zinc/32/71/69/168327169.db2.gz	DWNWGHRHQSAJBT-IMJSIDKUSA-N	-2	0	177.156	-0.376	10	0		ABAERL
C[C@@H](C(=O)[O-])[C@](C)(O)CC(=O)[O-]	12495431	168327329	/nfs/dbraw/zinc/32/73/29/168327329.db2.gz	CCFYMOIEFAALDH-MHTLYPKNSA-N	-2	0	176.168	-0.067	10	0	endogenous,in-man	ABAERL
C[C@@H](C(=O)[O-])N(O)[C@H](C)C(=O)[O-]	14516383	168327474	/nfs/dbraw/zinc/32/74/74/168327474.db2.gz	DWNWGHRHQSAJBT-ZXZARUISSA-N	-2	0	177.156	-0.376	10	0		ABAERL
C[C@@H](C(=O)[O-])[C@H](NO)C(=O)[O-]	13354789	168327833	/nfs/dbraw/zinc/32/78/33/168327833.db2.gz	SHPKYFZMAWMZIM-GBXIJSLDSA-N	-2	0	163.129	-0.861	10	0		ABAERL
C[C@@H](C(=O)[O-])[C@@H](NO)C(=O)[O-]	13354797	168328004	/nfs/dbraw/zinc/32/80/04/168328004.db2.gz	SHPKYFZMAWMZIM-PWNYCUMCSA-N	-2	0	163.129	-0.861	10	0		ABAERL
C[C@@H](C(=O)[O-])[C@@](C)(O)C(=O)[O-]	901415	168328173	/nfs/dbraw/zinc/32/81/73/168328173.db2.gz	WTIIULQJLZEHGZ-BBIVZNJYSA-N	-2	0	162.141	-0.457	10	0	in-vitro	ABAERL
C[C@@H](C(=O)[O-])[C@](C)(O)C(=O)[O-]	901411	168328180	/nfs/dbraw/zinc/32/81/80/168328180.db2.gz	WTIIULQJLZEHGZ-DZSWIPIPSA-N	-2	0	162.141	-0.457	10	0	in-vitro	ABAERL
C[C@@H](C(=O)[O-])[C@@](C)(O)CC(=O)[O-]	12495421	168328396	/nfs/dbraw/zinc/32/83/96/168328396.db2.gz	CCFYMOIEFAALDH-FFWSUHOLSA-N	-2	0	176.168	-0.067	10	0	endogenous,in-man	ABAERL
C[C@@H](C(=O)[O-])n1cc(C(=O)[O-])nn1	62280223	168328778	/nfs/dbraw/zinc/32/87/78/168328778.db2.gz	AUFHJIBOKOFSSJ-VKHMYHEASA-N	-2	0	185.139	-0.378	10	0		ABAERL
C[C@@H](C(=O)[O-])n1nncc1C(=O)[O-]	62280951	168329681	/nfs/dbraw/zinc/32/96/81/168329681.db2.gz	MMZOLYLIGGGWLM-VKHMYHEASA-N	-2	0	185.139	-0.378	10	0		ABAERL
C[C@@H](C(=O)[O-])c1n[nH]c(=O)[n-]1	75543011	168330028	/nfs/dbraw/zinc/33/00/28/168330028.db2.gz	MZQCUPNQQWOEJU-UWTATZPHSA-N	-2	0	157.129	-0.714	10	0		ABAERL
C[C@@H](CC(=O)[O-])Cc1n[nH]c(=O)[n-]1	61832296	168333540	/nfs/dbraw/zinc/33/35/40/168333540.db2.gz	KIZGEXNHBIGDLZ-SCSAIBSYSA-N	-2	0	185.183	-0.249	10	0		ABAERL
C[C@@H](Cn1[n-]c(=O)ccc1=O)C(=O)[O-]	57531594	168355549	/nfs/dbraw/zinc/35/55/49/168355549.db2.gz	KGYJVJXBEJYYLS-YFKPBYRVSA-N	-2	0	198.178	-0.330	10	0		ABAERL
C[C@@H](NC(=O)/C=C/C(=O)[O-])C(=O)[O-]	39641881	168374068	/nfs/dbraw/zinc/37/40/68/168374068.db2.gz	GNLCKFJPWPKISM-FSSWKIGTSA-N	-2	0	187.151	-0.784	10	0		ABAERL
C[C@@H](NC(=O)[O-])C(=O)[O-]	33374457	168376836	/nfs/dbraw/zinc/37/68/36/168376836.db2.gz	JCVPWRQVQNVNGU-UWTATZPHSA-N	-2	0	133.103	-0.273	10	0		ABAERL
C[C@@H](NCC(=O)[O-])[P@@](=O)([O-])O	26723529	168378445	/nfs/dbraw/zinc/37/84/45/168378445.db2.gz	JHBFOISHSQMPPH-VKHMYHEASA-N	-2	0	183.100	-0.816	10	0		ABAERL
C[C@@H](NC[P@@](=O)([O-])O)C(=O)[O-]	26723542	168382284	/nfs/dbraw/zinc/38/22/84/168382284.db2.gz	RASUWBZHFDVNCQ-GSVOUGTGSA-N	-2	0	183.100	-0.816	10	0		ABAERL
C[C@@H](O)[C@@H](NC(=S)[S-])C(=O)[O-]	214667132	168398203	/nfs/dbraw/zinc/39/82/03/168398203.db2.gz	SJKWEWOQJVBLEU-PWNYCUMCSA-N	-2	0	195.265	-0.375	10	0		ABAERL
C[C@@H](O)[C@H](NC(=S)[S-])C(=O)[O-]	205757207	168399351	/nfs/dbraw/zinc/39/93/51/168399351.db2.gz	SJKWEWOQJVBLEU-GBXIJSLDSA-N	-2	0	195.265	-0.375	10	0		ABAERL
C[C@H](C(=O)[O-])[C@](C)(O)C(=O)[O-]	901412	168514211	/nfs/dbraw/zinc/51/42/11/168514211.db2.gz	WTIIULQJLZEHGZ-CVYQJGLWSA-N	-2	0	162.141	-0.457	10	0	in-vitro	ABAERL
C[C@H](NC(=O)/C=C/C(=O)[O-])C(=O)[O-]	39641879	168562131	/nfs/dbraw/zinc/56/21/31/168562131.db2.gz	GNLCKFJPWPKISM-ZPYNKGFJSA-N	-2	0	187.151	-0.784	10	0		ABAERL
C[C@H](O)[C@@H](NC(=S)[S-])C(=O)[O-]	214667081	168582877	/nfs/dbraw/zinc/58/28/77/168582877.db2.gz	SJKWEWOQJVBLEU-STHAYSLISA-N	-2	0	195.265	-0.375	10	0		ABAERL
C[C@H](O)[C@H](NC(=S)[S-])C(=O)[O-]	214667030	168585444	/nfs/dbraw/zinc/58/54/44/168585444.db2.gz	SJKWEWOQJVBLEU-HRFVKAFMSA-N	-2	0	195.265	-0.375	10	0		ABAERL
C[C@H]1[C@@H](C(=O)[O-])C(=O)CN1C(=O)[O-]	39125976	168675986	/nfs/dbraw/zinc/67/59/86/168675986.db2.gz	NNJVQIPMRLWQDE-WVZVXSGGSA-N	-2	0	187.151	-0.362	10	0		ABAERL
Cc1c(C(=O)[O-])[n-]n(C)c1=O	107285255	168705010	/nfs/dbraw/zinc/70/50/10/168705010.db2.gz	GIMRVHNAWPKYIR-UHFFFAOYSA-N	-2	0	156.141	-0.280	10	0		ABAERL
Cc1c(C(=O)[O-])cnn1CC(=O)[O-]	75896449	168705587	/nfs/dbraw/zinc/70/55/87/168705587.db2.gz	RHBZVCASHXNHLA-UHFFFAOYSA-N	-2	0	184.151	-0.026	10	0		ABAERL
Cc1c(C(=O)[O-])nnn1CC(=O)[O-]	62272834	168706862	/nfs/dbraw/zinc/70/68/62/168706862.db2.gz	BZOKWSJXRVXPPU-UHFFFAOYSA-N	-2	0	185.139	-0.631	10	0		ABAERL
Cc1c(CC(=O)[O-])o[n-]c1=O	82406139	168708983	/nfs/dbraw/zinc/70/89/83/168708983.db2.gz	YWFDHHPJIZGTPF-UHFFFAOYSA-N	-2	0	157.125	-0.097	10	0		ABAERL
Cc1oc(C(=O)C(=O)[O-])nc1C(=O)[O-]	75866359	169006580	/nfs/dbraw/zinc/00/65/80/169006580.db2.gz	UFFBGBSACBZYMO-UHFFFAOYSA-N	-2	0	199.118	-0.051	10	0		ABAERL
Cc1o[n-]c(=O)c1CC(=O)[O-]	39112991	169008370	/nfs/dbraw/zinc/00/83/70/169008370.db2.gz	FCLBCXJMVBRZGR-UHFFFAOYSA-N	-2	0	157.125	-0.097	10	0		ABAERL
Cn1c(C(=O)[O-])cnc1C(=O)[O-]	75558375	169030789	/nfs/dbraw/zinc/03/07/89/169030789.db2.gz	GZYGOUKFYIDUSP-UHFFFAOYSA-N	-2	0	170.124	-0.184	10	0		ABAERL
Cn1c(C(=O)[O-])cc(=O)cc1C(=O)[O-]	1604816	169031090	/nfs/dbraw/zinc/03/10/90/169031090.db2.gz	QUNFDTYCFVEXMA-UHFFFAOYSA-N	-2	0	197.146	-0.218	10	0		ABAERL
Cn1c([O-])cc(C(=O)[O-])cc1=O	34601570	169034458	/nfs/dbraw/zinc/03/44/58/169034458.db2.gz	MLKFZAMYCJWGSN-UHFFFAOYSA-N	-2	0	169.136	-0.211	10	0		ABAERL
Cn1nc(N)c([O-])c1C(=O)[O-]	82406123	169061670	/nfs/dbraw/zinc/06/16/70/169061670.db2.gz	AGWKTPCIJIIKFO-UHFFFAOYSA-N	-2	0	157.129	-0.594	10	0		ABAERL
Cn1[n-]c(=O)c(CC(=O)[O-])cc1=O	75576383	169062157	/nfs/dbraw/zinc/06/21/57/169062157.db2.gz	HEOKICGYTJVJRK-UHFFFAOYSA-N	-2	0	184.151	-0.887	10	0		ABAERL
Cn1ncc(C(=O)[O-])c1C(=O)C(=O)[O-]	75866296	169063537	/nfs/dbraw/zinc/06/35/37/169063537.db2.gz	BMLYFAMJQXYTSG-UHFFFAOYSA-N	-2	0	198.134	-0.614	10	0		ABAERL
Cn1[n-]c2c[nH]c(=O)c-2c1CC(=O)[O-]	83279908	169063708	/nfs/dbraw/zinc/06/37/08/169063708.db2.gz	KYERXDCOUHWERO-UHFFFAOYSA-N	-2	0	195.178	-0.709	10	0		ABAERL
Cn1[n-]c(=O)cc(CC(=O)[O-])c1=O	75576384	169064077	/nfs/dbraw/zinc/06/40/77/169064077.db2.gz	LQYMALPOKSBDHS-UHFFFAOYSA-N	-2	0	184.151	-0.887	10	0		ABAERL
Cn1ncc([O-])c1CC(=O)[O-]	82406485	169065812	/nfs/dbraw/zinc/06/58/12/169065812.db2.gz	WEKQYXDBJOWORG-UHFFFAOYSA-N	-2	0	156.141	-0.247	10	0		ABAERL
Cn1nnc([O-])c1C(=O)[O-]	14980381	169068266	/nfs/dbraw/zinc/06/82/66/169068266.db2.gz	RHWZFCPNYFJKON-UHFFFAOYSA-N	-2	0	143.102	-0.781	10	0		ABAERL
N#C[N-]C(=O)CCCCC(=O)[N-]C#N	33506282	169106248	/nfs/dbraw/zinc/10/62/48/169106248.db2.gz	OOGWKDLNKRXYBA-UHFFFAOYSA-N	-2	0	194.194	-0.259	10	0		ABAERL
N=C(CCC(=O)[O-])C(=O)[O-]	31440105	169135876	/nfs/dbraw/zinc/13/58/76/169135876.db2.gz	UZWLXPOZNAJCJV-UHFFFAOYSA-N	-2	0	145.114	-0.044	10	0		ABAERL
NC(=CC(=O)[O-])C(=O)[O-]	895921	169136684	/nfs/dbraw/zinc/13/66/84/169136684.db2.gz	NMUOATVLLQEYHI-UHFFFAOYSA-N	-2	0	131.087	-0.435	10	0	endogenous,in-man	ABAERL
NNc1cccc(P(=O)([O-])[O-])c1	33645938	169238866	/nfs/dbraw/zinc/23/88/66/169238866.db2.gz	DMMXTBQOJSXDTA-UHFFFAOYSA-N	-2	0	188.123	-0.225	10	0		ABAERL
N[C@H](C(=O)[O-])C(F)(F)CC(=O)[O-]	5112751	169261857	/nfs/dbraw/zinc/26/18/57/169261857.db2.gz	HJJKSOSDUQANSX-GSVOUGTGSA-N	-2	0	183.110	-0.492	10	0		ABAERL
Nc1cc(C(=O)[O-])nn1CC(=O)[O-]	82822218	169284744	/nfs/dbraw/zinc/28/47/44/169284744.db2.gz	HZLASEDJVPXVMJ-UHFFFAOYSA-N	-2	0	185.139	-0.752	10	0		ABAERL
Nc1cc(N)c(C(=O)[O-])nc1C(=O)[O-]	75599612	169287699	/nfs/dbraw/zinc/28/76/99/169287699.db2.gz	BACBVKHTNBUQRH-UHFFFAOYSA-N	-2	0	197.150	-0.358	10	0		ABAERL
Nc1n[nH]c(C(=O)[O-])c1[O-]	82409546	169304029	/nfs/dbraw/zinc/30/40/29/169304029.db2.gz	YNCZPOSIKODQPQ-UHFFFAOYSA-N	-2	0	143.102	-0.604	10	0		ABAERL
Nc1nc(CC(=O)[O-])c(C(=O)[O-])o1	76631198	169304738	/nfs/dbraw/zinc/30/47/38/169304738.db2.gz	DIDSKKRXQYKFEW-UHFFFAOYSA-N	-2	0	186.123	-0.418	10	0		ABAERL
Nc1nc(C(=O)[O-])c(CC(=O)[O-])o1	82392437	169304968	/nfs/dbraw/zinc/30/49/68/169304968.db2.gz	LGCQLCFLHPOXCK-UHFFFAOYSA-N	-2	0	186.123	-0.418	10	0		ABAERL
Nc1nc(CC(=O)[O-])ncc1C(=O)[O-]	39122425	169304993	/nfs/dbraw/zinc/30/49/93/169304993.db2.gz	AZKSAHZDQRGOGS-UHFFFAOYSA-N	-2	0	197.150	-0.616	10	0		ABAERL
Nc1o[n-]c2nc(=O)[n-]c(=O)c1-2	39113289	169312348	/nfs/dbraw/zinc/31/23/48/169312348.db2.gz	DZDPWLFNGQHJKO-UHFFFAOYSA-N	-2	0	168.112	-0.801	10	0		ABAERL
O=C(CF)COP(=O)([O-])[O-]	5410051	169319028	/nfs/dbraw/zinc/31/90/28/169319028.db2.gz	CALYQZCUJBGIDW-UHFFFAOYSA-N	-2	0	172.048	-0.366	10	0		ABAERL
O=C([O-])CC(=O)C(=O)[O-]	100583118	169334127	/nfs/dbraw/zinc/33/41/27/169334127.db2.gz	UWYVPFMHMJIBHE-OWOJBTEDSA-N	-2	0	132.071	-0.403	10	0		ABAERL
O=C([O-])CC=CC(=O)C(=O)[O-]	1529453	169334208	/nfs/dbraw/zinc/33/42/08/169334208.db2.gz	OOEDHTCVMHDXRH-HNQUOIGGSA-N	-2	0	158.109	-0.329	10	0	in-vitro	ABAERL
O=C([O-])/C=C(\CCC(=O)[O-])C(=O)[O-]	13532070	169334251	/nfs/dbraw/zinc/33/42/51/169334251.db2.gz	BJYPZFUWWJSAKC-ONEGZZNKSA-N	-3	0	188.135	-0.053	10	0	in-vitro	ABAERL
O=C([O-])/C=C/C=C(C(=O)[O-])C(=O)[O-]	13537677	169334455	/nfs/dbraw/zinc/33/44/55/169334455.db2.gz	SLUDRBHRUDRZJZ-HNQUOIGGSA-N	-3	0	186.119	-0.277	10	0	in-vitro,metabolite	ABAERL
O=C([O-])/C=C\[C@H](O)C(=O)[O-]	38995589	169335171	/nfs/dbraw/zinc/33/51/71/169335171.db2.gz	WINVQJYTQKTGKZ-HTZFQVBLSA-N	-2	0	146.098	-0.927	10	0		ABAERL
O=C([O-])/C=C\[C@@H](O)C(=O)[O-]	38995590	169335324	/nfs/dbraw/zinc/33/53/24/169335324.db2.gz	WINVQJYTQKTGKZ-PWFNBVKNSA-N	-2	0	146.098	-0.927	10	0		ABAERL
O=C([O-])/C=C/c1nonc1C(=O)[O-]	75576373	169335347	/nfs/dbraw/zinc/33/53/47/169335347.db2.gz	QKTCXFAPPYUOPX-OWOJBTEDSA-N	-2	0	184.107	-0.134	10	0		ABAERL
O=C([O-])C1=CNC=C(C(=O)[O-])C1	38891292	169336022	/nfs/dbraw/zinc/33/60/22/169336022.db2.gz	COLPLFZHPXIFCQ-UHFFFAOYSA-N	-2	0	169.136	-0.083	10	0		ABAERL
O=C([O-])C1=NN=C(C(=O)[O-])C1	39945178	169336476	/nfs/dbraw/zinc/33/64/76/169336476.db2.gz	NGWJTSQKSPOZGX-UHFFFAOYSA-N	-2	0	156.097	-0.644	10	0		ABAERL
O=C([O-])C1=N[C@H](C(=O)[O-])CC=C1	901722	169336541	/nfs/dbraw/zinc/33/65/41/169336541.db2.gz	UWOCFOFVIBZJGH-YFKPBYRVSA-N	-2	0	169.136	-0.075	10	0	endogenous,in-man	ABAERL
O=C([O-])C1=N[C@H](C(=O)[O-])CSC1	5157187	169336597	/nfs/dbraw/zinc/33/65/97/169336597.db2.gz	XIVVIYYWXOMYOD-VKHMYHEASA-N	-2	0	189.192	-0.288	10	0	endogenous,in-man	ABAERL
O=C([O-])C1=N[C@H](C(=O)[O-])C[C@H](O)C1	13509255	169336624	/nfs/dbraw/zinc/33/66/24/169336624.db2.gz	DVTPRYHENFBCII-IMJSIDKUSA-N	-2	0	187.151	-0.880	10	0	in-vitro	ABAERL
O=C([O-])C1=N[C@@H](C(=O)[O-])CSC1	5134856	169336784	/nfs/dbraw/zinc/33/67/84/169336784.db2.gz	XIVVIYYWXOMYOD-GSVOUGTGSA-N	-2	0	189.192	-0.288	10	0	endogenous,in-man	ABAERL
O=C([O-])C1=N[C@@H](C(=O)[O-])CC=C1	901721	169337010	/nfs/dbraw/zinc/33/70/10/169337010.db2.gz	UWOCFOFVIBZJGH-RXMQYKEDSA-N	-2	0	169.136	-0.075	10	0	endogenous,in-man	ABAERL
O=C([O-])CCCS(=O)(=O)[O-]	40142054	169337283	/nfs/dbraw/zinc/33/72/83/169337283.db2.gz	ORQDJGSWJKNUKH-UHFFFAOYSA-N	-2	0	168.170	-0.261	10	0		ABAERL
O=C([O-])CCCCc1n[nH]c(=O)[n-]1	42040623	169337312	/nfs/dbraw/zinc/33/73/12/169337312.db2.gz	ZIVUZQKKHAGFOD-UHFFFAOYSA-N	-2	0	185.183	-0.105	10	0		ABAERL
O=C([O-])CCCc1n[nH]c(=O)[n-]1	42040593	169337319	/nfs/dbraw/zinc/33/73/19/169337319.db2.gz	FBQCXDPQUPDPGP-UHFFFAOYSA-N	-2	0	171.156	-0.495	10	0		ABAERL
O=C([O-])CCN1C[C@@H]1C(=O)[O-]	39066826	169337962	/nfs/dbraw/zinc/33/79/62/169337962.db2.gz	TXNWLQHSEQGNEE-AWGJQOPUSA-N	-2	0	159.141	-0.770	10	0		ABAERL
O=C([O-])CCN1C[C@H]1C(=O)[O-]	39058093	169337992	/nfs/dbraw/zinc/33/79/92/169337992.db2.gz	TXNWLQHSEQGNEE-LRYVRFSDSA-N	-2	0	159.141	-0.770	10	0		ABAERL
O=C([O-])CC[C@@H](NO)C(=O)[O-]	13532374	169338036	/nfs/dbraw/zinc/33/80/36/169338036.db2.gz	NNIVFXCKHNRSRL-GSVOUGTGSA-N	-2	0	163.129	-0.717	10	0		ABAERL
O=C([O-])CC[C@@H](O)CC(=O)[O-]	5112943	169338038	/nfs/dbraw/zinc/33/80/38/169338038.db2.gz	YVOMYDHIQVMMTA-SCSAIBSYSA-N	-2	0	162.141	-0.313	10	0	endogenous,in-man	ABAERL
O=C([O-])CC[NH2+]CP(=O)([O-])[O-]	34101240	169338167	/nfs/dbraw/zinc/33/81/67/169338167.db2.gz	YFUAXRCAFSIJGW-UHFFFAOYSA-N	-2	0	183.100	-0.814	10	0		ABAERL
O=C([O-])CCCn1[n-]c(=O)ccc1=O	19389486	169338731	/nfs/dbraw/zinc/33/87/31/169338731.db2.gz	WZHCIXFVYJTSON-UHFFFAOYSA-N	-2	0	198.178	-0.186	10	0		ABAERL
O=C([O-])CC[P@@H](=O)[O-]	5827674	169339065	/nfs/dbraw/zinc/33/90/65/169339065.db2.gz	OVBRWILBZHYAOR-UHFFFAOYSA-N	-2	0	138.059	-0.072	10	0		ABAERL
O=C([O-])CC[C@H](NO)C(=O)[O-]	13536592	169339085	/nfs/dbraw/zinc/33/90/85/169339085.db2.gz	NNIVFXCKHNRSRL-VKHMYHEASA-N	-2	0	163.129	-0.717	10	0		ABAERL
O=C([O-])CC[C@]1(C(=O)[O-])CN1	13530295	169339296	/nfs/dbraw/zinc/33/92/96/169339296.db2.gz	FWZAXTATSWXGNX-ZCFIWIBFSA-N	-2	0	159.141	-0.722	10	0		ABAERL
O=C([O-])CNC(=S)C(=O)[O-]	38522828	169341534	/nfs/dbraw/zinc/34/15/34/169341534.db2.gz	PUDRIQSMOVZPRU-UHFFFAOYSA-N	-2	0	163.154	-0.927	10	0		ABAERL
O=C([O-])C[C@@H](CO)C(=O)[O-]	39204661	169341757	/nfs/dbraw/zinc/34/17/57/169341757.db2.gz	BEQYLBDBIZXMIC-VKHMYHEASA-N	-2	0	148.114	-0.846	10	0		ABAERL
O=C([O-])C[C@@H](F)C(=O)[O-]	15217138	169341889	/nfs/dbraw/zinc/34/18/89/169341889.db2.gz	WVFZPKYHJCLEET-UWTATZPHSA-N	-2	0	136.078	-0.116	10	0		ABAERL
O=C([O-])COc1ccc(C(=O)[O-])nn1	73738329	169341915	/nfs/dbraw/zinc/34/19/15/169341915.db2.gz	BFUSZYXAGICVMW-UHFFFAOYSA-N	-2	0	198.134	-0.362	10	0		ABAERL
O=C([O-])C[C@@H]1C(=O)CCN1C(=O)[O-]	39126005	169341932	/nfs/dbraw/zinc/34/19/32/169341932.db2.gz	AJFDZBDXHYFHOR-SCSAIBSYSA-N	-2	0	187.151	-0.218	10	0		ABAERL
O=C([O-])CO[C@@H](CC(=O)[O-])C(=O)[O-]	1529707	169342032	/nfs/dbraw/zinc/34/20/32/169342032.db2.gz	CIOXZGOUEYHNBF-VKHMYHEASA-N	-3	0	192.123	-0.985	10	0	in-vitro	ABAERL
O=C([O-])CO[C@H](CC(=O)[O-])C(=O)[O-]	1529708	169342064	/nfs/dbraw/zinc/34/20/64/169342064.db2.gz	CIOXZGOUEYHNBF-GSVOUGTGSA-N	-3	0	192.123	-0.985	10	0	in-vitro	ABAERL
O=C([O-])COCc1n[n-]c(=S)o1	60263442	169342378	/nfs/dbraw/zinc/34/23/78/169342378.db2.gz	RYIZLYKSXIYIGD-UHFFFAOYSA-N	-2	0	190.180	-0.041	10	0		ABAERL
O=C([O-])C[C@@H](C(=O)[O-])[P@](=O)([O-])O	20157024	169342473	/nfs/dbraw/zinc/34/24/73/169342473.db2.gz	KMDMOMDSEVTJTI-REOHCLBHSA-N	-4	0	198.067	-0.908	10	0		ABAERL
O=C([O-])Cc1cc([O-])n2nn[nH]c12	83255611	169342667	/nfs/dbraw/zinc/34/26/67/169342667.db2.gz	PUORZZFSMYJENC-VKHMYHEASA-N	-2	0	182.139	-0.725	10	0		ABAERL
O=C([O-])C[C@H](CO)C(=O)[O-]	39204662	169343326	/nfs/dbraw/zinc/34/33/26/169343326.db2.gz	BEQYLBDBIZXMIC-GSVOUGTGSA-N	-2	0	148.114	-0.846	10	0		ABAERL
O=C([O-])C[C@H](C(=O)[O-])[P@](=O)([O-])O	20157027	169343343	/nfs/dbraw/zinc/34/33/43/169343343.db2.gz	KMDMOMDSEVTJTI-UWTATZPHSA-N	-3	0	198.067	-0.908	10	0		ABAERL
O=C([O-])C[C@H]1C(=O)CCN1C(=O)[O-]	39126006	169343432	/nfs/dbraw/zinc/34/34/32/169343432.db2.gz	AJFDZBDXHYFHOR-BYPYZUCNSA-N	-2	0	187.151	-0.218	10	0		ABAERL
O=C([O-])Cc1[nH]c(=O)ncc1C(=O)[O-]	82384685	169344328	/nfs/dbraw/zinc/34/43/28/169344328.db2.gz	KQLUJVSZHQWGPU-UHFFFAOYSA-N	-2	0	198.134	-0.493	10	0		ABAERL
O=C([O-])Cc1n[n-]c(=S)o1	82522567	169344543	/nfs/dbraw/zinc/34/45/43/169344543.db2.gz	WAZOHTWJSBCXJV-UHFFFAOYSA-N	-2	0	160.154	-0.015	10	0		ABAERL
O=C([O-])Cc1nonc1C(=O)[O-]	82400259	169344555	/nfs/dbraw/zinc/34/45/55/169344555.db2.gz	QSXDZPQACFOEQG-UHFFFAOYSA-N	-2	0	172.096	-0.605	10	0		ABAERL
O=C([O-])N1CCN(C(=O)[O-])CC1	34616753	169344607	/nfs/dbraw/zinc/34/46/07/169344607.db2.gz	RIXVESSVKLKKFV-UHFFFAOYSA-N	-2	0	174.156	-0.040	10	0		ABAERL
O=C([O-])Cn1cc(C(=O)[O-])nn1	62280220	169344730	/nfs/dbraw/zinc/34/47/30/169344730.db2.gz	SEDHXNUZEPPIDG-UHFFFAOYSA-N	-2	0	171.112	-0.939	10	0		ABAERL
O=C([O-])Cc1o[n-]c(=O)c1C(=O)O	74279716	169344736	/nfs/dbraw/zinc/34/47/36/169344736.db2.gz	NINIZQOLTJQEQM-UHFFFAOYSA-N	-2	0	187.107	-0.295	10	0		ABAERL
O=C([O-])Cc1ncncc1C(=O)[O-]	82395545	169344876	/nfs/dbraw/zinc/34/48/76/169344876.db2.gz	XGPDGXPDIXUGHH-UHFFFAOYSA-N	-2	0	182.135	-0.198	10	0		ABAERL
O=C([O-])Cc1nccnc1C(=O)[O-]	82395543	169344949	/nfs/dbraw/zinc/34/49/49/169344949.db2.gz	ALBOZEZXYOEDHP-UHFFFAOYSA-N	-2	0	182.135	-0.198	10	0		ABAERL
O=C([O-])Cn1nncc1C(=O)[O-]	62280947	169344976	/nfs/dbraw/zinc/34/49/76/169344976.db2.gz	XOPQNUBBMOGBIG-UHFFFAOYSA-N	-2	0	171.112	-0.939	10	0		ABAERL
O=C([O-])Cn1cncc(C(=O)[O-])c1=O	73667480	169344988	/nfs/dbraw/zinc/34/49/88/169344988.db2.gz	NTQURTDFOPMJHN-UHFFFAOYSA-N	-2	0	198.134	-0.974	10	0		ABAERL
O=C([O-])Cc1nc(=O)o[n-]1	83267881	169345264	/nfs/dbraw/zinc/34/52/64/169345264.db2.gz	ZHTASSDRQKMHOB-UHFFFAOYSA-N	-2	0	144.086	-0.598	10	0		ABAERL
O=C([O-])c1cnc2cc[n-]n2c1=O	63772274	169346190	/nfs/dbraw/zinc/34/61/90/169346190.db2.gz	FCLYXIDQZJZBLG-SCSAIBSYSA-N	-2	0	179.135	-0.060	10	0		ABAERL
O=C([O-])C(=O)[P@@H](=O)[O-]	98091080	169346300	/nfs/dbraw/zinc/34/63/00/169346300.db2.gz	HXSDRHCSZUCYDJ-REOHCLBHSA-N	-2	0	138.015	-0.438	10	0		ABAERL
O=C([O-])[C@@H]1CCC(=O)N1C(=O)[O-]	39116136	169346674	/nfs/dbraw/zinc/34/66/74/169346674.db2.gz	BJLLOMORJCWXON-VKHMYHEASA-N	-2	0	173.124	-0.260	10	0		ABAERL
O=C([O-])[C@@H]1CC(O)C[C@@H](C(=O)[O-])C1	19899281	169347165	/nfs/dbraw/zinc/34/71/65/169347165.db2.gz	FAXWWNPNOMJCBJ-WHFBIAKZSA-N	-2	0	188.179	-0.067	10	0		ABAERL
O=C([O-])[C@@H]1CC[C@@H](P(=O)([O-])[O-])[NH2+]1	26727153	169347675	/nfs/dbraw/zinc/34/76/75/169347675.db2.gz	NHUJRKRSOXZZSB-IUYQGCFVSA-N	-2	0	195.111	-0.673	10	0		ABAERL
O=C([O-])[C@@H]1CC[C@H](P(=O)([O-])[O-])[NH2+]1	26727162	169348262	/nfs/dbraw/zinc/34/82/62/169348262.db2.gz	NHUJRKRSOXZZSB-IMJSIDKUSA-N	-2	0	195.111	-0.673	10	0		ABAERL
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[O-]	39116218	169349279	/nfs/dbraw/zinc/34/92/79/169349279.db2.gz	HHDQVBSXYDRQGD-DMTCNVIQSA-N	-2	0	175.140	-0.816	10	0		ABAERL
O=C([O-])[C@@H]1C[C@@H]1c1n[nH]c(=O)[n-]1	42040629	169349484	/nfs/dbraw/zinc/34/94/84/169349484.db2.gz	QCASIUYHQNRRPC-STHAYSLISA-N	-2	0	169.140	-0.714	10	0		ABAERL
O=C([O-])[C@@H]1C[C@H]1c1n[nH]c(=O)[n-]1	42040632	169349766	/nfs/dbraw/zinc/34/97/66/169349766.db2.gz	QCASIUYHQNRRPC-PWNYCUMCSA-N	-2	0	169.140	-0.714	10	0		ABAERL
O=C([O-])C(=O)[P@@H](=O)[O-]	98091081	169351192	/nfs/dbraw/zinc/35/11/92/169351192.db2.gz	HXSDRHCSZUCYDJ-UWTATZPHSA-N	-2	0	138.015	-0.438	10	0		ABAERL
O=C([O-])[C@H](O)C1(C(=O)[O-])CC1	39066898	169351339	/nfs/dbraw/zinc/35/13/39/169351339.db2.gz	SQGHFJDERKZGSG-VKHMYHEASA-N	-2	0	160.125	-0.703	10	0		ABAERL
O=C([O-])c1cnc2cc[n-]n2c1=O	63772273	169351581	/nfs/dbraw/zinc/35/15/81/169351581.db2.gz	FCLYXIDQZJZBLG-BYPYZUCNSA-N	-2	0	179.135	-0.060	10	0		ABAERL
O=C([O-])[C@H]1CC(O)C[C@H](C(=O)[O-])C1	19899280	169351930	/nfs/dbraw/zinc/35/19/30/169351930.db2.gz	FAXWWNPNOMJCBJ-RFZPGFLSSA-N	-2	0	188.179	-0.067	10	0		ABAERL
O=C([O-])[C@H]1CCC(=O)N1C(=O)[O-]	39116138	169352057	/nfs/dbraw/zinc/35/20/57/169352057.db2.gz	BJLLOMORJCWXON-GSVOUGTGSA-N	-2	0	173.124	-0.260	10	0		ABAERL
O=C([O-])[C@H]1C[C@@H]1c1n[nH]c(=O)[n-]1	42040635	169353835	/nfs/dbraw/zinc/35/38/35/169353835.db2.gz	QCASIUYHQNRRPC-HRFVKAFMSA-N	-2	0	169.140	-0.714	10	0		ABAERL
O=C([O-])[C@H]1CS[N-]C1=O	167975303	169353891	/nfs/dbraw/zinc/35/38/91/169353891.db2.gz	AAOGQBLBTCYYNK-REOHCLBHSA-N	-2	0	147.155	-0.535	10	0		ABAERL
O=C([O-])[C@H]1C[C@H]1c1n[nH]c(=O)[n-]1	42040638	169354350	/nfs/dbraw/zinc/35/43/50/169354350.db2.gz	QCASIUYHQNRRPC-GBXIJSLDSA-N	-2	0	169.140	-0.714	10	0		ABAERL
O=C([O-])[C@H]1C[C@@]1(CO)C(=O)[O-]	39066923	169354895	/nfs/dbraw/zinc/35/48/95/169354895.db2.gz	AGPJMKIHWGYTFH-CVYQJGLWSA-N	-2	0	160.125	-0.846	10	0		ABAERL
O=C([O-])c1c[n-]n2c(=O)ccnc12	106842199	169355388	/nfs/dbraw/zinc/35/53/88/169355388.db2.gz	NFUSYCUHRCOUIN-UHFFFAOYSA-N	-2	0	179.135	-0.279	10	0	in-vitro	ABAERL
O=C([O-])c1n[n-][nH]c1=O	82017638	169355660	/nfs/dbraw/zinc/35/56/60/169355660.db2.gz	LXVFIDCEBQLDPQ-UHFFFAOYSA-N	-2	0	129.075	-0.792	10	0		ABAERL
O=C([O-])c1cc([O-])c[n+]([O-])c1	95560039	169356669	/nfs/dbraw/zinc/35/66/69/169356669.db2.gz	VWTAJPFOPODXEM-UHFFFAOYSA-N	-2	0	155.109	-0.276	10	0		ABAERL
O=C([O-])c1cc([O-])n([O-])c(=O)c1	84668385	169356904	/nfs/dbraw/zinc/35/69/04/169356904.db2.gz	BVKXWYAEPLDKAF-UHFFFAOYSA-N	-3	0	171.108	-0.511	10	0		ABAERL
O=C([O-])c1cc[nH]c(=O)c1C(=O)[O-]	82394676	169357282	/nfs/dbraw/zinc/35/72/82/169357282.db2.gz	LHHJKWKGCRNAHT-UHFFFAOYSA-N	-2	0	183.119	-0.229	10	0		ABAERL
O=C([O-])c1cc[n+]([O-])c(C(=O)[O-])c1	39238173	169357335	/nfs/dbraw/zinc/35/73/35/169357335.db2.gz	BFNUAVYHTAXPOB-UHFFFAOYSA-N	-2	0	183.119	-0.284	10	0		ABAERL
O=C([O-])c1ccc(C(=O)[O-])c(=O)[nH]1	33966159	169357693	/nfs/dbraw/zinc/35/76/93/169357693.db2.gz	MUATXKSRUIHIPD-UHFFFAOYSA-N	-2	0	183.119	-0.229	10	0		ABAERL
O=C([O-])c1cc[n+]([O-])c([O-])c1	3650175	169357857	/nfs/dbraw/zinc/35/78/57/169357857.db2.gz	OFOAWMIVKVXKCO-UHFFFAOYSA-N	-2	0	155.109	-0.276	10	0	in-vitro	ABAERL
O=C([O-])c1ccc(=O)[nH]c1C(=O)[O-]	1599703	169357875	/nfs/dbraw/zinc/35/78/75/169357875.db2.gz	ZFPMYAUSXJJFFE-UHFFFAOYSA-N	-2	0	183.119	-0.229	10	0		ABAERL
O=C([O-])c1ccc(O)c(=O)n1[O-]	204939598	169358335	/nfs/dbraw/zinc/35/83/35/169358335.db2.gz	CZQIWNLPLFUFDY-UHFFFAOYSA-N	-2	0	171.108	-0.511	10	0		ABAERL
O=C([O-])c1cn(O)nn1	71605889	169359617	/nfs/dbraw/zinc/35/96/17/169359617.db2.gz	WIQWGNXNIJSPQP-UHFFFAOYSA-N	-2	0	129.075	-0.786	10	0		ABAERL
O=C([O-])c1cnc(CO)[nH]c1=O	40543676	169359772	/nfs/dbraw/zinc/35/97/72/169359772.db2.gz	AZZXDGFSEDRGEB-UHFFFAOYSA-N	-2	0	170.124	-0.627	10	0		ABAERL
O=C([O-])c1cnnn1[O-]	82411185	169360364	/nfs/dbraw/zinc/36/03/64/169360364.db2.gz	AFOKEXOHNFGCSR-UHFFFAOYSA-N	-2	0	129.075	-0.786	10	0		ABAERL
O=C(P(=O)([O-])[O-])P(=O)([O-])[O-]	60134681	169361447	/nfs/dbraw/zinc/36/14/47/169361447.db2.gz	XYORSKKUGAGNPC-UHFFFAOYSA-N	-4	0	189.984	-0.538	10	0		ABAERL
O=c1cc([O-])nc(C(F)(F)F)[n-]1	100115952	169368189	/nfs/dbraw/zinc/36/81/89/169368189.db2.gz	RIENTMRIVKVMMI-UHFFFAOYSA-N	-2	0	180.085	-0.006	10	0		ABAERL
O=C1C[C@@H]2C[C@H]1[C@H](C(=O)[O-])[C@H]2C(=O)[O-]	16920691	169381437	/nfs/dbraw/zinc/38/14/37/169381437.db2.gz	WJAOMMCYWSWQJD-FXZMZVCPSA-N	-2	0	198.174	-0.003	10	0		ABAERL
O=C1[N-]OC[C@H]1[N-]C(=O)C(F)(F)F	5851203	169388746	/nfs/dbraw/zinc/38/87/46/169388746.db2.gz	ZPKKJDVNJQFYEW-UWTATZPHSA-N	-2	0	198.100	-0.905	10	0		ABAERL
O=C1[N-]OC[C@@H]1[N-]C(=O)C(F)(F)F	5850549	169388915	/nfs/dbraw/zinc/38/89/15/169388915.db2.gz	ZPKKJDVNJQFYEW-REOHCLBHSA-N	-2	0	198.100	-0.905	10	0		ABAERL
O=CN(O)[C@@H](CCC(=O)[O-])C(=O)[O-]	66259995	169397507	/nfs/dbraw/zinc/39/75/07/169397507.db2.gz	ZZZCXLRSYVAEAH-BYPYZUCNSA-N	-2	0	191.139	-0.848	10	0		ABAERL
O=CN(O)[C@H](CCC(=O)[O-])C(=O)[O-]	66259996	169397918	/nfs/dbraw/zinc/39/79/18/169397918.db2.gz	ZZZCXLRSYVAEAH-SCSAIBSYSA-N	-2	0	191.139	-0.848	10	0		ABAERL
O=C([O-])C1(OP(=O)([O-])[O-])CC1	3645447	171009308	/nfs/dbraw/zinc/00/93/08/171009308.db2.gz	SCMOWVYOKVTMAY-UHFFFAOYSA-N	-3	0	182.068	-0.287	10	0	in-vitro	ABAERL
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)[O-]	5187687	171016331	/nfs/dbraw/zinc/01/63/31/171016331.db2.gz	ROWKCXLLOLDVIO-JGWLITMVSA-N	-2	0	184.147	-0.275	10	0		ABAERL
O=C([O-])CC1N=CN=C1[O-]	5893396	171019274	/nfs/dbraw/zinc/01/92/74/171019274.db2.gz	YHUKSLQXRSAEOH-UHFFFAOYSA-N	-2	0	142.114	-0.258	10	0	in-vitro	ABAERL
O=C([O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	13513603	171027021	/nfs/dbraw/zinc/02/70/21/171027021.db2.gz	ULLHRTLURBDLBB-SCSAIBSYSA-N	-2	0	187.151	-0.853	10	0		ABAERL
O=C([O-])C(=O)N1CCC[C@H]1C(=O)[O-]	13513600	171027374	/nfs/dbraw/zinc/02/73/74/171027374.db2.gz	ULLHRTLURBDLBB-BYPYZUCNSA-N	-2	0	187.151	-0.853	10	0		ABAERL
O=C([O-])C=C=CC(=O)[O-]	33796742	171051781	/nfs/dbraw/zinc/05/17/81/171051781.db2.gz	FEFVVCZNGBRBSB-UHFFFAOYSA-N	-2	0	128.083	-0.133	10	0		ABAERL
O=C([O-])C1(C(=O)[O-])CCCOC1	34072020	171052191	/nfs/dbraw/zinc/05/21/91/171052191.db2.gz	CNTYHAIPXJMMQD-UHFFFAOYSA-N	-2	0	174.152	-0.048	10	0		ABAERL
O=C([O-])C1(C(=O)[O-])C=C1	34069073	171052262	/nfs/dbraw/zinc/05/22/62/171052262.db2.gz	KLMUOAOHVRFGIB-UHFFFAOYSA-N	-2	0	128.083	-0.288	10	0		ABAERL
O=C([O-])Cc1cc(=O)[n-]o1	34626395	171057153	/nfs/dbraw/zinc/05/71/53/171057153.db2.gz	WPMUQANSUHHDJD-UHFFFAOYSA-N	-2	0	143.098	-0.405	10	0		ABAERL
O=C([O-])C(=O)c1ccc(C(=O)[O-])[nH]1	37624706	171064669	/nfs/dbraw/zinc/06/46/69/171064669.db2.gz	BSNORKZVWCJLON-UHFFFAOYSA-N	-2	0	183.119	-0.020	10	0		ABAERL
O=C([O-])C([O-])=S	38292426	171069647	/nfs/dbraw/zinc/06/96/47/171069647.db2.gz	QXHPJWAXVTUDBA-UHFFFAOYSA-N	-2	0	106.102	-0.044	10	0		ABAERL
Nc1c(C(=O)[O-])cc[n+]([O-])c1C(=O)[O-]	39084544	171073836	/nfs/dbraw/zinc/07/38/36/171073836.db2.gz	GRUWINRWFLHBJZ-UHFFFAOYSA-N	-2	0	198.134	-0.701	10	0		ABAERL
O=C([O-])C[C@@]1(C(=O)[O-])CO1	39065880	171075149	/nfs/dbraw/zinc/07/51/49/171075149.db2.gz	KNLVMPWAIDNOQK-YFKPBYRVSA-N	-2	0	146.098	-0.685	10	0		ABAERL
O=C([O-])C1(C(=O)[O-])N=N1	39268971	171077976	/nfs/dbraw/zinc/07/79/76/171077976.db2.gz	WOVUWBIMLDHBPR-UHFFFAOYSA-N	-2	0	130.059	-0.682	10	0		ABAERL
O=C([O-])C[C@]1(C(=O)[O-])CNC(=O)C1	39269246	171078123	/nfs/dbraw/zinc/07/81/23/171078123.db2.gz	HRXYPWIYNHBKJK-ZETCQYMHSA-N	-2	0	187.151	-0.948	10	0		ABAERL
O=C([O-])C[C@@]1(C(=O)[O-])CNC(=O)C1	39269245	171078181	/nfs/dbraw/zinc/07/81/81/171078181.db2.gz	HRXYPWIYNHBKJK-SSDOTTSWSA-N	-2	0	187.151	-0.948	10	0		ABAERL
O=C([O-])CS(=O)[O-]	39395480	171078960	/nfs/dbraw/zinc/07/89/60/171078960.db2.gz	IIMKOWRGBSGWON-UHFFFAOYSA-N	-2	0	124.117	-0.707	10	0		ABAERL
O=C([O-])C(=O)Nc1n[nH]cc1C(=O)[O-]	39084750	171082588	/nfs/dbraw/zinc/08/25/88/171082588.db2.gz	OHMKMIOLHGUUKF-UHFFFAOYSA-N	-2	0	199.122	-0.869	10	0		ABAERL
O=C([O-])c1[nH+]c[n-]c1[S@@](=O)[O-]	39133294	171084952	/nfs/dbraw/zinc/08/49/52/171084952.db2.gz	NANWVWDDAGXACK-UHFFFAOYSA-N	-2	0	176.153	-0.312	10	0		ABAERL
O=C([O-])C(C(=O)[O-])c1cnccn1	44199111	171089523	/nfs/dbraw/zinc/08/95/23/171089523.db2.gz	DHGZVYDSDNCFEL-UHFFFAOYSA-N	-2	0	182.135	-0.271	10	0		ABAERL
Nc1c(C(=O)[O-])n[nH]c1C(=O)[O-]	69476373	171106069	/nfs/dbraw/zinc/10/60/69/171106069.db2.gz	IGUCGPRNZVGVNO-UHFFFAOYSA-N	-2	0	171.112	-0.612	10	0		ABAERL
O=C([O-])c1nnc[n-]c1=O	72415103	171110770	/nfs/dbraw/zinc/11/07/70/171110770.db2.gz	QYFDZZWHZSTXCD-UHFFFAOYSA-N	-2	0	141.086	-0.725	10	0		ABAERL
O=C([O-])Cc1[nH][nH]c(=O)c1C(=O)[O-]	74280759	171112172	/nfs/dbraw/zinc/11/21/72/171112172.db2.gz	BQOTUPXWASTYHN-UHFFFAOYSA-N	-2	0	186.123	-0.559	10	0		ABAERL
O=C([O-])C(=O)c1nc(C(=O)[O-])co1	75866364	171115624	/nfs/dbraw/zinc/11/56/24/171115624.db2.gz	FRDLENMWKYHZTG-UHFFFAOYSA-N	-2	0	185.091	-0.360	10	0		ABAERL
O=C([O-])C1(C(=O)[O-])NCCS1	147559717	171141308	/nfs/dbraw/zinc/14/13/08/171141308.db2.gz	RPOIEESTFRRIGW-UHFFFAOYSA-N	-2	0	177.181	-0.812	10	0		ABAERL
O=C([O-])C(=O)CCCC(=O)C(=O)[O-]	40846086	171142446	/nfs/dbraw/zinc/14/24/46/171142446.db2.gz	DYOMGPBEPIHZAA-UHFFFAOYSA-N	-2	0	188.135	-0.536	10	0	in-vitro	ABAERL
O=C([O-])c1n[n-]c2ccnn2c1=O	105593019	171148484	/nfs/dbraw/zinc/14/84/84/171148484.db2.gz	MEIPQXKYFRHHSY-UHFFFAOYSA-N	-2	0	180.123	-0.884	10	0		ABAERL
CC(=O)C[C@@](O)(CC(=O)[O-])C(=O)[O-]	1850465	171162797	/nfs/dbraw/zinc/16/27/97/171162797.db2.gz	FBBVDCTXVFGXRW-SSDOTTSWSA-N	-2	0	190.151	-0.744	10	0	endogenous,in-man	ABAERL
CO[C@@H](C(=O)[O-])[C@@H](OC)C(=O)[O-]	12153035	171166485	/nfs/dbraw/zinc/16/64/85/171166485.db2.gz	XVKXOQWFJYJRSK-QWWZWVQMSA-N	-2	0	178.140	-0.814	10	0		ABAERL
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)[O-]	13945401	171166587	/nfs/dbraw/zinc/16/65/87/171166587.db2.gz	ROWKCXLLOLDVIO-FSIIMWSLSA-N	-2	0	184.147	-0.275	10	0		ABAERL
O=C([O-])Cc1cc[nH]c(=O)c1C(=O)[O-]	82385391	171168617	/nfs/dbraw/zinc/16/86/17/171168617.db2.gz	CBJMQRKUPJKGHP-UHFFFAOYSA-N	-2	0	197.146	-0.300	10	0		ABAERL
O=C([O-])Cc1cc(=O)[nH]cc1C(=O)[O-]	82385390	171168621	/nfs/dbraw/zinc/16/86/21/171168621.db2.gz	OLPQOIOSENNADE-UHFFFAOYSA-N	-2	0	197.146	-0.300	10	0		ABAERL
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C[C@H](C(=O)[O-])c1nn[n-]n1	80064569	1424380888	/nfs/dbraw/zinc/38/08/88/1424380888.db2.gz	LZIZWPKCGUKIGH-REOHCLBHSA-N	-2	0	142.118	-0.612	10	0		ABAERL
CC(C)(CC(=O)[O-])c1nn[n-]n1	83963345	1424404104	/nfs/dbraw/zinc/40/41/04/1424404104.db2.gz	UAOBZEZHCSOBJM-UHFFFAOYSA-N	-2	0	170.172	-0.048	10	0		ABAERL
CC[C@H](NCc1nn[n-]n1)C(=O)[O-]	168337654	1424483812	/nfs/dbraw/zinc/48/38/12/1424483812.db2.gz	CVOHTEZEUCSGFM-BYPYZUCNSA-N	-2	0	185.187	-0.848	10	0		ABAERL
C[C@@H](CC(=O)[O-])c1nn[n-]n1	95241451	1424489004	/nfs/dbraw/zinc/48/90/04/1424489004.db2.gz	PADFAZNASUPGFN-VKHMYHEASA-N	-2	0	156.145	-0.222	10	0		ABAERL
O=C([O-])[C@@H]1CCO[C@H]1c1nn[n-]n1	307081349	1424500230	/nfs/dbraw/zinc/50/02/30/1424500230.db2.gz	JCGZDIXZAUYBBW-QWWZWVQMSA-N	-2	0	184.155	-0.638	10	0		ABAERL
C[C@H](OCc1nn[n-]n1)C(=O)[O-]	308033196	1424503716	/nfs/dbraw/zinc/50/37/16/1424503716.db2.gz	JQWMGISKBBQQFL-VKHMYHEASA-N	-2	0	172.144	-0.811	10	0		ABAERL
O=C([O-])[C@@H]1CCCO[C@@H]1c1nn[n-]n1	307062486	1424553315	/nfs/dbraw/zinc/55/33/15/1424553315.db2.gz	PCLRGMYSRSBQHY-UHNVWZDZSA-N	-2	0	198.182	-0.248	10	0		ABAERL
CC1(C(=O)[O-])CN(Cc2nn[n-]n2)C1	306886081	1424570409	/nfs/dbraw/zinc/57/04/09/1424570409.db2.gz	OXJSBDWUXQIGNS-UHFFFAOYSA-N	-2	0	197.198	-0.894	10	0		ABAERL
CC(C)(c1nn[n-]n1)c1nn[n-]n1	2547004	1424631539	/nfs/dbraw/zinc/63/15/39/1424631539.db2.gz	YFHLPWVNBNEPEC-UHFFFAOYSA-N	-2	0	180.175	-0.961	10	0		ABAERL
O=C([O-])CC1CN(Cc2nn[n-]n2)C1	95118644	1424676928	/nfs/dbraw/zinc/67/69/28/1424676928.db2.gz	OOXKYTVEEAZNFG-UHFFFAOYSA-N	-2	0	197.198	-0.894	10	0		ABAERL
C[C@H](Cc1nn[n-]n1)C(=O)[O-]	95238904	1424703799	/nfs/dbraw/zinc/70/37/99/1424703799.db2.gz	KPWAOFHMUXXBLC-GSVOUGTGSA-N	-2	0	156.145	-0.537	10	0		ABAERL
O=C([O-])[C@@H](NCc1nn[n-]n1)C1CC1	95120595	1424711612	/nfs/dbraw/zinc/71/16/12/1424711612.db2.gz	QVSCDCUDWPCEMB-LURJTMIESA-N	-2	0	197.198	-0.848	10	0		ABAERL
CC(=CC(=O)[O-])C(=O)Nc1nn[n-]n1	74319381	1424713521	/nfs/dbraw/zinc/71/35/21/1424713521.db2.gz	NRNUQZQNRTYASO-NSCUHMNNSA-N	-2	0	197.154	-0.831	10	0		ABAERL
O=C([O-])[C@H]1CCO[C@@H]1c1nn[n-]n1	307081347	1424736859	/nfs/dbraw/zinc/73/68/59/1424736859.db2.gz	JCGZDIXZAUYBBW-IMJSIDKUSA-N	-2	0	184.155	-0.638	10	0		ABAERL
O=C([O-])CSc1nn[n-]n1	20395683	1424832151	/nfs/dbraw/zinc/83/21/51/1424832151.db2.gz	QEFGDOJRWHUFNH-UHFFFAOYSA-N	-2	0	160.158	-0.624	10	0		ABAERL
C[C@H](CC(=O)[O-])c1nn[n-]n1	95241452	1424840982	/nfs/dbraw/zinc/84/09/82/1424840982.db2.gz	PADFAZNASUPGFN-GSVOUGTGSA-N	-2	0	156.145	-0.222	10	0		ABAERL
C[C@H](Nc1nnn[n-]1)c1n[nH]c(=O)[n-]1	693727167	1427230251	/nfs/dbraw/zinc/23/02/51/1427230251.db2.gz	GJGBIYXKBRKMRW-REOHCLBHSA-N	-2	0	196.174	-0.804	10	0		ABAERL
C[C@H](Nc1nn[n-]n1)C(=O)[O-]	140502485	1427396909	/nfs/dbraw/zinc/39/69/09/1427396909.db2.gz	JKHPZKGODSIVNY-REOHCLBHSA-N	-2	0	157.133	-0.915	10	0		ABAERL
O=S(=O)([N-]c1nn[n-]n1)C1CC1	709814379	1427964744	/nfs/dbraw/zinc/96/47/44/1427964744.db2.gz	RAQSOTJMOLDGSJ-UHFFFAOYSA-N	-2	0	189.200	-0.896	10	0		ABAERL
CCO[C@@H](CC(=O)[O-])c1nn[n-]n1	209115253	1428008435	/nfs/dbraw/zinc/00/84/35/1428008435.db2.gz	UKVJHMLSVLFLSX-BYPYZUCNSA-N	-2	0	186.171	-0.248	10	0		ABAERL
O=C([O-])[C@@H]1CCO[C@@H]1c1nn[n-]n1	209115467	1428162670	/nfs/dbraw/zinc/16/26/70/1428162670.db2.gz	JCGZDIXZAUYBBW-DMTCNVIQSA-N	-2	0	184.155	-0.638	10	0		ABAERL
CC[N@H+](Cc1nnn[n-]1)[C@@H](C)C(=O)[O-]	95303937	1428403067	/nfs/dbraw/zinc/40/30/67/1428403067.db2.gz	GLUOBHHTCHYHCN-YFKPBYRVSA-N	-2	0	199.214	-0.505	10	0		ABAERL
C=CS(=O)(=O)[N-]c1nn[n-]n1	104467545	1429035387	/nfs/dbraw/zinc/03/53/87/1429035387.db2.gz	UPJOATMRHXHFPC-UHFFFAOYSA-N	-2	0	175.173	-0.915	10	0		ABAERL
O=C([O-])C[C@@]1(C(=O)[O-])C=CC(=O)O1	895558	560178746	/nfs/dbraw/zinc/17/87/46/560178746.db2.gz	DHCUIDTZCMREHG-SSDOTTSWSA-N	-2	0	186.119	-0.603	10	0	in-vitro	ABAERL
O=C([O-])C[C@]1(C(=O)[O-])C=CC(=O)O1	895556	560178760	/nfs/dbraw/zinc/17/87/60/560178760.db2.gz	DHCUIDTZCMREHG-ZETCQYMHSA-N	-2	0	186.119	-0.603	10	0	in-vitro	ABAERL
C[C@H](C(=O)[O-])[C@@](C)(O)C(=O)[O-]	901416	560179807	/nfs/dbraw/zinc/17/98/07/560179807.db2.gz	WTIIULQJLZEHGZ-AWFVSMACSA-N	-2	0	162.141	-0.457	10	0	in-vitro	ABAERL
CC(=O)COP(=O)([O-])[O-]	1529674	560180882	/nfs/dbraw/zinc/18/08/82/560180882.db2.gz	YUDNQQJOVFPCTF-UHFFFAOYSA-N	-2	0	154.058	-0.315	10	0	in-vitro	ABAERL
C[C@@H](O)COP(=O)([O-])[O-]	1529778	560181064	/nfs/dbraw/zinc/18/10/64/560181064.db2.gz	PDKDLYHHQBVFJL-GSVOUGTGSA-N	-2	0	156.074	-0.524	10	0	in-vitro	ABAERL
C[C@](O)(CC(=O)[O-])CC(=O)C(=O)[O-]	1529836	560181077	/nfs/dbraw/zinc/18/10/77/560181077.db2.gz	VSMPEEWSBJTSLD-SSDOTTSWSA-N	-2	0	190.151	-0.744	10	0	in-vitro	ABAERL
O=C([O-])/C=C\C=C(C(=O)[O-])C(=O)[O-]	1529722	560181088	/nfs/dbraw/zinc/18/10/88/560181088.db2.gz	SLUDRBHRUDRZJZ-IWQZZHSRSA-N	-3	0	186.119	-0.277	10	0	in-vitro	ABAERL
C[C@H](O)COP(=O)([O-])[O-]	1529777	560181106	/nfs/dbraw/zinc/18/11/06/560181106.db2.gz	PDKDLYHHQBVFJL-VKHMYHEASA-N	-2	0	156.074	-0.524	10	0	in-vitro	ABAERL
C[C@@](O)(CC(=O)[O-])CC(=O)C(=O)[O-]	1529837	560181111	/nfs/dbraw/zinc/18/11/11/560181111.db2.gz	VSMPEEWSBJTSLD-ZETCQYMHSA-N	-2	0	190.151	-0.744	10	0	in-vitro	ABAERL
C[C@H](C(=O)[O-])C(=O)C(=O)[O-]	1530327	560181368	/nfs/dbraw/zinc/18/13/68/560181368.db2.gz	CXJNNMFPXAHDPF-REOHCLBHSA-N	-2	0	146.098	-0.639	10	0	in-vitro	ABAERL
O=C([O-])C(=O)C[P@@H](=O)[O-]	1530411	560181378	/nfs/dbraw/zinc/18/13/78/560181378.db2.gz	VHAFWRWGHGSZDL-UHFFFAOYSA-N	-2	0	152.042	-0.893	10	0	in-vitro	ABAERL
CC(=O)N/C=C(/CC(=O)[O-])C(=O)[O-]	1532892	560181841	/nfs/dbraw/zinc/18/18/41/560181841.db2.gz	CPBSBMPDIRRVGP-HYXAFXHYSA-N	-2	0	187.151	-0.434	10	0	in-vitro	ABAERL
C[P@@](=O)([O-])CCC(=O)C(=O)[O-]	2577323	560188221	/nfs/dbraw/zinc/18/82/21/560188221.db2.gz	YJTNHDYMQPHXFO-UHFFFAOYSA-N	-2	0	180.096	-0.070	10	0	in-vitro	ABAERL
COC(=O)/C(=C/C(=O)[O-])CC(=O)[O-]	3870063	560190614	/nfs/dbraw/zinc/19/06/14/560190614.db2.gz	BRYKYSQCLNCYQW-DUXPYHPUSA-N	-2	0	188.135	-0.355	10	0	in-vitro,metabolite	ABAERL
C[C@H](OS(=O)(=O)[O-])C(=O)[O-]	4095954	560193758	/nfs/dbraw/zinc/19/37/58/560193758.db2.gz	CSRZVBCXQYEYKY-REOHCLBHSA-N	-2	0	170.142	-0.721	10	0	in-vitro	ABAERL
O=C([O-])C1=C[C@@H](O)OC(C(=O)[O-])=C1	4096691	560194277	/nfs/dbraw/zinc/19/42/77/560194277.db2.gz	MLOJGZHQNWCBAC-YFKPBYRVSA-N	-2	0	186.119	-0.686	10	0	in-vitro	ABAERL
O=C([O-])C1=C[C@H](O)OC(C(=O)[O-])=C1	4096692	560194286	/nfs/dbraw/zinc/19/42/86/560194286.db2.gz	MLOJGZHQNWCBAC-RXMQYKEDSA-N	-2	0	186.119	-0.686	10	0	in-vitro	ABAERL
C[C@@H](OS(=O)(=O)[O-])C(=O)[O-]	6468788	560205701	/nfs/dbraw/zinc/20/57/01/560205701.db2.gz	CSRZVBCXQYEYKY-UWTATZPHSA-N	-2	0	170.142	-0.721	10	0	in-vitro	ABAERL
NP(=O)([O-])[O-]	8383212	560208892	/nfs/dbraw/zinc/20/88/92/560208892.db2.gz	PTMHPRAIXMAOOB-UHFFFAOYSA-N	-2	0	97.010	-0.962	10	0	in-vitro	ABAERL
O=C([O-])CC=CC(=O)C(=O)[O-]	13512567	560218079	/nfs/dbraw/zinc/21/80/79/560218079.db2.gz	OOEDHTCVMHDXRH-IWQZZHSRSA-N	-2	0	158.109	-0.329	10	0	in-vitro	ABAERL
O=C([O-])C(=O)CC[P@](=O)([O-])O	13525892	560218665	/nfs/dbraw/zinc/21/86/65/560218665.db2.gz	JDJXYEAWFIGKSA-UHFFFAOYSA-N	-2	0	182.068	-0.792	10	0	in-vitro	ABAERL
O=C([O-])/C=C\C(=C/C(=O)[O-])C(=O)[O-]	13532175	560218837	/nfs/dbraw/zinc/21/88/37/560218837.db2.gz	KJOVGYUGXHIVAY-BXTBVDPRSA-N	-3	0	186.119	-0.277	10	0	in-vitro	ABAERL
O=C([O-])CCOP(=O)([O-])[O-]	13542400	560219202	/nfs/dbraw/zinc/21/92/02/560219202.db2.gz	QMMAAPSPIPKBBV-UHFFFAOYSA-N	-3	0	170.057	-0.430	10	0	in-vitro	ABAERL
O=C([O-])CC[C@@H](CO)C(=O)[O-]	13549586	560219756	/nfs/dbraw/zinc/21/97/56/560219756.db2.gz	XPQIPNORJZZYPV-BYPYZUCNSA-N	-2	0	162.141	-0.456	10	0	in-vitro	ABAERL
O=C([O-])CC[C@H](CO)C(=O)[O-]	13549583	560219811	/nfs/dbraw/zinc/21/98/11/560219811.db2.gz	XPQIPNORJZZYPV-SCSAIBSYSA-N	-2	0	162.141	-0.456	10	0	in-vitro	ABAERL
C[C@@H](C[C@@H](NC=O)C(=O)[O-])C(=O)[O-]	213850142	571678696	/nfs/dbraw/zinc/67/86/96/571678696.db2.gz	FLSLBMQGSMFNMM-CRCLSJGQSA-N	-2	0	189.167	-0.704	10	0		ABAERL
CC(C)[C@H](C(=O)[O-])C(=O)C(=O)[O-]	1529894	571680217	/nfs/dbraw/zinc/68/02/17/571680217.db2.gz	HIIZAGQWABAMRR-BYPYZUCNSA-N	-2	0	174.152	-0.003	10	0	endogenous,in-man	ABAERL
O=C([O-])/C=C(/OCCO)C(=O)[O-]	200007852	571681107	/nfs/dbraw/zinc/68/11/07/571681107.db2.gz	NFJCKLUHSIRTFF-ONEGZZNKSA-N	-2	0	176.124	-0.952	10	0		ABAERL
C[C@H](C(=O)[O-])[C@@](C)(O)CC(=O)[O-]	12495425	571694376	/nfs/dbraw/zinc/69/43/76/571694376.db2.gz	CCFYMOIEFAALDH-FBCQKBJTSA-N	-2	0	176.168	-0.067	10	0	endogenous,in-man	ABAERL
O=C([O-])CC(=O)NC1(C(=O)[O-])CC1	5133461	571687832	/nfs/dbraw/zinc/68/78/32/571687832.db2.gz	QXOQNNAWFUXKMH-UHFFFAOYSA-N	-2	0	187.151	-0.806	10	0	endogenous,in-man	ABAERL
C[C@H](C(=O)[O-])[C@](C)(O)CC(=O)[O-]	12495437	571694435	/nfs/dbraw/zinc/69/44/35/571694435.db2.gz	CCFYMOIEFAALDH-CLZZGJSISA-N	-2	0	176.168	-0.067	10	0	endogenous,in-man	ABAERL
C[C@H](SCC(=O)C(=O)[O-])C(=O)[O-]	725377801	571702514	/nfs/dbraw/zinc/70/25/14/571702514.db2.gz	ZVHHVYGKQSDRTP-VKHMYHEASA-N	-2	0	192.192	-0.154	10	0		ABAERL
COc1nc(C(=O)[O-])cc(C(=O)[O-])n1	214074413	571706235	/nfs/dbraw/zinc/70/62/35/571706235.db2.gz	URMUDANJAJMKKY-UHFFFAOYSA-N	-2	0	198.134	-0.118	10	0		ABAERL
COC(=O)/C(=C\C(=O)[O-])CC(=O)[O-]	13307421	571740846	/nfs/dbraw/zinc/74/08/46/571740846.db2.gz	BRYKYSQCLNCYQW-RQOWECAXSA-N	-2	0	188.135	-0.355	10	0		ABAERL
COC(=O)/C=C(/CC(=O)[O-])C(=O)[O-]	13307419	571741481	/nfs/dbraw/zinc/74/14/81/571741481.db2.gz	KWOSOVKISOWWKG-ARJAWSKDSA-N	-2	0	188.135	-0.355	10	0		ABAERL
CC[C@@](O)(CC(=O)[O-])C(=O)[O-]	901372	571741553	/nfs/dbraw/zinc/74/15/53/571741553.db2.gz	YVYGHRNLPUMVBU-ZCFIWIBFSA-N	-2	0	162.141	-0.313	10	0	in-man	ABAERL
CC[C@](O)(CC(=O)[O-])C(=O)[O-]	901373	571741983	/nfs/dbraw/zinc/74/19/83/571741983.db2.gz	YVYGHRNLPUMVBU-LURJTMIESA-N	-2	0	162.141	-0.313	10	0	in-man	ABAERL
CCOC(OCC)(C(=O)[O-])C(=O)[O-]	14620061	571757728	/nfs/dbraw/zinc/75/77/28/571757728.db2.gz	DPROGCVLHYDWPZ-UHFFFAOYSA-N	-2	0	192.167	-0.075	10	0		ABAERL
CCO[C@@H](CC(=O)[O-])C(=O)[O-]	14585690	571759709	/nfs/dbraw/zinc/75/97/09/571759709.db2.gz	GDXKLPSQGLQURU-BYPYZUCNSA-N	-2	0	162.141	-0.049	10	0		ABAERL
O=C([O-])C[C@H](SCCO)C(=O)[O-]	142059469	571763340	/nfs/dbraw/zinc/76/33/40/571763340.db2.gz	JBFHXXYHHCUXSA-BYPYZUCNSA-N	-2	0	194.208	-0.360	10	0		ABAERL
CCC[C@@H](C(=O)[O-])[C@H](NN)C(=O)[O-]	19172171	571771211	/nfs/dbraw/zinc/77/12/11/571771211.db2.gz	IOQKSLPRAYBMHJ-UHNVWZDZSA-N	-2	0	190.199	-0.596	10	0		ABAERL
CCC[C@@H](C(=O)[O-])[C@@H](NN)C(=O)[O-]	19172165	571771434	/nfs/dbraw/zinc/77/14/34/571771434.db2.gz	IOQKSLPRAYBMHJ-RFZPGFLSSA-N	-2	0	190.199	-0.596	10	0		ABAERL
C[C@H](NC[P@@](=O)([O-])O)C(=O)[O-]	26723549	571771861	/nfs/dbraw/zinc/77/18/61/571771861.db2.gz	RASUWBZHFDVNCQ-VKHMYHEASA-N	-2	0	183.100	-0.816	10	0		ABAERL
CCC[C@H](C(=O)[O-])[C@@H](NN)C(=O)[O-]	19172163	571772856	/nfs/dbraw/zinc/77/28/56/571772856.db2.gz	IOQKSLPRAYBMHJ-CRCLSJGQSA-N	-2	0	190.199	-0.596	10	0		ABAERL
C[C@@H](C[P@@](=O)([O-])O)C(=O)[O-]	1546326	571773859	/nfs/dbraw/zinc/77/38/59/571773859.db2.gz	NFNJSHKCMHAXJJ-VKHMYHEASA-N	-2	0	168.085	-0.115	10	0		ABAERL
C[C@@H](O[C@H](C)C(=O)[O-])C(=O)[O-]	1561554	571773882	/nfs/dbraw/zinc/77/38/82/571773882.db2.gz	FBYFHODQAUBIOO-QWWZWVQMSA-N	-2	0	162.141	-0.051	10	0		ABAERL
O=C([O-])c1c(O)cc(=O)[nH]c1[O-]	116791740	571778200	/nfs/dbraw/zinc/77/82/00/571778200.db2.gz	FONYHQOPASUWAO-UHFFFAOYSA-N	-2	0	171.108	-0.516	10	0		ABAERL
C/C=C(/C(=O)[O-])[C@@H](O)C(=O)[O-]	39074268	571780972	/nfs/dbraw/zinc/78/09/72/571780972.db2.gz	WRLUUVPAEUQQLB-FSSWKIGTSA-N	-2	0	160.125	-0.537	10	0		ABAERL
C=C(C(=O)[O-])S(=O)(=O)[O-]	1759129	571783373	/nfs/dbraw/zinc/78/33/73/571783373.db2.gz	PHCOGQWRHWLVKP-UHFFFAOYSA-N	-2	0	152.127	-0.528	10	0		ABAERL
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N[C@H](C(=O)[O-])c1n[n-]c(=S)o1	259211140	573860322	/nfs/dbraw/zinc/86/03/22/573860322.db2.gz	NTZOQUXUDLMGEA-SFOWXEAESA-N	-2	0	175.169	-0.557	10	0		ABAERL
CC(C)(O)C(C)(C(=O)[O-])C(=O)[O-]	238172458	573870282	/nfs/dbraw/zinc/87/02/82/573870282.db2.gz	UMBKPNVGWMOYES-UHFFFAOYSA-N	-2	0	176.168	-0.067	10	0		ABAERL
Cc1nc(N)ncc1P(=O)([O-])[O-]	238553767	573880190	/nfs/dbraw/zinc/88/01/90/573880190.db2.gz	WBHCYYZIUOQZDX-UHFFFAOYSA-N	-2	0	189.111	-0.830	10	0		ABAERL
COC(=O)/C=C(\CC(=O)[O-])C(=O)[O-]	146146759	573881456	/nfs/dbraw/zinc/88/14/56/573881456.db2.gz	KWOSOVKISOWWKG-ONEGZZNKSA-N	-2	0	188.135	-0.355	10	0		ABAERL
CC12C3(C(=O)[O-])C1(C(=O)[O-])C23C(=O)[O-]	238179339	573888722	/nfs/dbraw/zinc/88/87/22/573888722.db2.gz	KAKAIUWJXILDLP-UHFFFAOYSA-N	-3	0	198.130	-0.754	10	0		ABAERL
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C[C@@H](C[C@@H](CO)C(=O)[O-])C(=O)[O-]	238391819	573927795	/nfs/dbraw/zinc/92/77/95/573927795.db2.gz	QXUFOGVTUSMFMT-WHFBIAKZSA-N	-2	0	176.168	-0.210	10	0		ABAERL
COC(=O)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)[O-]	238390726	573927802	/nfs/dbraw/zinc/92/78/02/573927802.db2.gz	CFPYNOOQXQKGOW-NFNCENRGSA-N	-2	0	188.135	-0.665	10	0		ABAERL
CC(C)(OP(=O)([O-])[O-])C(N)=O	238199335	573928777	/nfs/dbraw/zinc/92/87/77/573928777.db2.gz	ZTXIMIJHEAYOTQ-UHFFFAOYSA-N	-2	0	183.100	-0.640	10	0		ABAERL
CC(C)(OP(=O)([O-])[O-])C(=O)[O-]	238199358	573931366	/nfs/dbraw/zinc/93/13/66/573931366.db2.gz	XBWXYTDUPWFHEE-UHFFFAOYSA-N	-3	0	184.084	-0.041	10	0		ABAERL
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C=C(C(=O)[O-])c1c[nH]c(=O)[nH]c1=O	104398109	573974671	/nfs/dbraw/zinc/97/46/71/573974671.db2.gz	GLTWNSJTWSESAW-UHFFFAOYSA-N	-2	0	182.135	-0.839	10	0		ABAERL
CC1(C(=O)[O-])[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	238229239	573975501	/nfs/dbraw/zinc/97/55/01/573975501.db2.gz	MQHFLYLXGDLLQN-HRFVKAFMSA-N	-3	0	188.135	-0.508	10	0		ABAERL
CNc1nc([O-])c(F)c(=O)[n-]1	87639125	573989800	/nfs/dbraw/zinc/98/98/00/573989800.db2.gz	GUGQFSWASWMBBI-UHFFFAOYSA-N	-2	0	159.120	-0.344	10	0		ABAERL
C[C@H]1[C@@H](C(=O)[O-])C1(C(=O)[O-])C(=O)[O-]	111384927	574015479	/nfs/dbraw/zinc/01/54/79/574015479.db2.gz	UHPKJNPSAVBBLM-HRFVKAFMSA-N	-3	0	188.135	-0.508	10	0		ABAERL
CC(=O)[C@@H](O)OP(=O)([O-])[O-]	112987781	574045187	/nfs/dbraw/zinc/04/51/87/574045187.db2.gz	DDMIULZGYBFPQY-VKHMYHEASA-N	-2	0	170.057	-0.997	10	0		ABAERL
CC(=O)[C@H](O)OP(=O)([O-])[O-]	112987783	574045196	/nfs/dbraw/zinc/04/51/96/574045196.db2.gz	DDMIULZGYBFPQY-GSVOUGTGSA-N	-2	0	170.057	-0.997	10	0		ABAERL
O=CN[C@H](CCC(=O)[O-])C(=O)[O-]	5112941	574412406	/nfs/dbraw/zinc/41/24/06/574412406.db2.gz	ADZLWSMFHHHOBV-SCSAIBSYSA-N	-2	0	175.140	-0.950	10	0	endogenous,in-vitro	ABAERL
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