smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)c1c([O-])nc2nc[n-]n2c1=O	90764798	537943358	/nfs/dbraw/zinc/94/33/58/537943358.db2.gz	IZIWONQLQCKKQI-UHFFFAOYSA-N	-2	3	194.194	0.247	50	0		ACAAHL
O=C([O-])c1ncc(Cl)[n-]c1=O	147041479	1169233586	/nfs/dbraw/zinc/23/35/86/1169233586.db2.gz	AVFMENMETODLQX-UHFFFAOYSA-N	-2	3	174.543	0.122	50	0		ACAAHL
CCc1c([O-])nc(NC)[n-]c1=O	82450055	573043892	/nfs/dbraw/zinc/04/38/92/573043892.db2.gz	BKNGJMMFTWBUML-UHFFFAOYSA-N	-2	3	169.184	0.080	50	0		ACAAHL
O=c1cc([O-])nc(C2CCOCC2)[n-]1	82473683	573057629	/nfs/dbraw/zinc/05/76/29/573057629.db2.gz	CLDWNIDUAJFVIU-UHFFFAOYSA-N	-2	3	196.206	0.370	50	0		ACAAHL
Cc1ncc(C=CC(=O)[O-])c(=O)[n-]1	75569728	573625162	/nfs/dbraw/zinc/62/51/62/573625162.db2.gz	BJCXQXFJKSHQIX-NSCUHMNNSA-N	-2	3	180.163	0.176	50	0		ACAAHL
N[C@H](C(=O)[O-])c1ccc(C(=O)[O-])cc1	2559033	574411891	/nfs/dbraw/zinc/41/18/91/574411891.db2.gz	VTMJKPGFERYGJF-ZETCQYMHSA-N	-2	3	195.174	0.469	50	0	endogenous,in-man	ACAAHL
O=Cc1c(C(=O)[O-])n[n-]c1Cl	61958008	486764585	/nfs/dbraw/zinc/76/45/85/486764585.db2.gz	JZTDIQAQWMQYQH-UHFFFAOYSA-N	-2	3	174.543	0.574	50	0		ACAAHL
CC(C)=C(CP(=O)([O-])[O-])C(=O)[O-]	196484618	582474947	/nfs/dbraw/zinc/47/49/47/582474947.db2.gz	PBLMAJPRJSXUNP-UHFFFAOYSA-N	-3	3	194.123	0.585	50	0		ACAAHL
C=CP(=O)([O-])[O-]	4352612	166212176	/nfs/dbraw/zinc/21/21/76/166212176.db2.gz	ZTWTYVWXUKTLCP-UHFFFAOYSA-N	-2	3	108.033	0.308	50	0		ACAAHL
CC(=O)[N-]C(=O)c1ccccc1[O-]	2051	166269659	/nfs/dbraw/zinc/26/96/59/166269659.db2.gz	JZWFDVDETGFGFC-UHFFFAOYSA-N	-2	3	179.175	0.669	50	0	in-man	ACAAHL
CC(C)(C)P(=O)([O-])[O-]	1756473	166375111	/nfs/dbraw/zinc/37/51/11/166375111.db2.gz	OGDSVONAYZTTDA-UHFFFAOYSA-N	-2	3	138.103	0.963	50	0	in-vitro	ACAAHL
CC(C)(C)c1nc([O-])cc(=O)[n-]1	14982333	166390820	/nfs/dbraw/zinc/39/08/20/166390820.db2.gz	HRVWBFSYFICPAS-UHFFFAOYSA-N	-2	3	168.196	0.773	50	0		ACAAHL
CCCP(=O)([O-])[O-]	2539468	167022686	/nfs/dbraw/zinc/02/26/86/167022686.db2.gz	NSETWVJZUWGCKE-UHFFFAOYSA-N	-2	3	124.076	0.574	50	0	in-vitro,metabolite	ACAAHL
CCOC(=O)c1cc(C(=O)[O-])n[n-]1	95628370	167368549	/nfs/dbraw/zinc/36/85/49/167368549.db2.gz	SUQSZNZPCNIEFJ-UHFFFAOYSA-N	-2	3	184.151	0.285	50	0		ACAAHL
CS(=O)(=O)[N-]c1ncccc1[O-]	21953365	168293647	/nfs/dbraw/zinc/29/36/47/168293647.db2.gz	HVICPRDZEQGIAD-UHFFFAOYSA-N	-2	3	188.208	0.159	50	0	in-vitro	ACAAHL
CS(=O)(=O)[N-]c1ccccc1[O-]	1765634	168294075	/nfs/dbraw/zinc/29/40/75/168294075.db2.gz	KVHRISPSSMDQOB-UHFFFAOYSA-N	-2	3	187.220	0.764	50	0	in-vitro	ACAAHL
CS(=O)(=O)[N-]c1ccc([O-])cn1	88189773	168294144	/nfs/dbraw/zinc/29/41/44/168294144.db2.gz	IVROQDNMHCPVOU-UHFFFAOYSA-N	-2	3	188.208	0.159	50	0	in-vitro	ACAAHL
CSc1nc2[n-]c(=O)[nH]c2c(=O)[n-]1	12358825	168314058	/nfs/dbraw/zinc/31/40/58/168314058.db2.gz	ABNKHLJAVYVWBF-UHFFFAOYSA-N	-2	3	198.207	0.486	50	0	biogenic,in-vitro	ACAAHL
Cc1o[n-]c(=O)c1C(=O)[O-]	14980361	169013694	/nfs/dbraw/zinc/01/36/94/169013694.db2.gz	HLHAFGCOLXNPNR-UHFFFAOYSA-N	-2	3	143.098	0.387	50	0		ACAAHL
Cn1[n-]c(=O)c2cc(C(=O)[O-])ccc21	76191148	169063390	/nfs/dbraw/zinc/06/33/90/169063390.db2.gz	JYTUNGOGVXLROV-UHFFFAOYSA-N	-2	3	192.174	0.977	50	0		ACAAHL
Cn1ncc2cc(C(=O)[O-])cc([O-])c21	98209697	169064874	/nfs/dbraw/zinc/06/48/74/169064874.db2.gz	AQVHQJVCIKOSGM-UHFFFAOYSA-N	-2	3	192.174	0.977	50	0	in-vitro	ACAAHL
Cn1[n-]cc2c(=O)cc(C(=O)[O-])cc1-2	98209868	169066223	/nfs/dbraw/zinc/06/62/23/169066223.db2.gz	BJFLDJZPVCRZIL-UHFFFAOYSA-N	-2	3	192.174	0.977	50	0		ACAAHL
NC(=O)c1cc(C(=O)[O-])ccc1[O-]	14443339	169164316	/nfs/dbraw/zinc/16/43/16/169164316.db2.gz	BRGDIYYHLQNVLQ-UHFFFAOYSA-N	-2	3	181.147	0.189	50	0		ACAAHL
N[C@@H](C(=O)[O-])c1cccc(C(=O)[O-])c1	13347210	169241798	/nfs/dbraw/zinc/24/17/98/169241798.db2.gz	REEQCKHBOMHDKN-SSDOTTSWSA-N	-2	3	195.174	0.469	50	0	biogenic,in-vitro	ACAAHL
N[C@H](C(=O)[O-])c1cccc(C(=O)[O-])c1	13347206	169262868	/nfs/dbraw/zinc/26/28/68/169262868.db2.gz	REEQCKHBOMHDKN-ZETCQYMHSA-N	-2	3	195.174	0.469	50	0	biogenic,in-vitro	ACAAHL
Nc1nc([O-])c(CC(=O)[O-])s1	1239570	169305943	/nfs/dbraw/zinc/30/59/43/169305943.db2.gz	YMUQFCODCOKKEL-UHFFFAOYSA-N	-2	3	174.181	0.058	50	0		ACAAHL
Nc1ncc2cc(C(=O)[O-])nc-2[n-]1	238622317	169308641	/nfs/dbraw/zinc/30/86/41/169308641.db2.gz	VQEXTRJQBACQQL-UHFFFAOYSA-N	-2	3	178.151	0.238	50	0		ACAAHL
Nc1nc2nc(C(=O)[O-])cc-2c[n-]1	238622317	169308642	/nfs/dbraw/zinc/30/86/42/169308642.db2.gz	VQEXTRJQBACQQL-UHFFFAOYSA-N	-2	3	178.151	0.238	50	0		ACAAHL
O=C([O-])/C=C/c1cncc([O-])c1	88611565	169334240	/nfs/dbraw/zinc/33/42/40/169334240.db2.gz	IENCUXURMYOKEK-OWOJBTEDSA-N	-2	3	165.148	0.885	50	0	in-vitro	ACAAHL
O=C([O-])CCCP(=O)([O-])[O-]	2390189	169337298	/nfs/dbraw/zinc/33/72/98/169337298.db2.gz	UYRFPODVSLYSCO-UHFFFAOYSA-N	-3	3	168.085	0.029	50	0	in-vitro	ACAAHL
O=C([O-])CCCCCP(=O)([O-])[O-]	13525538	169337668	/nfs/dbraw/zinc/33/76/68/169337668.db2.gz	SYFTUNQVCGSBOV-UHFFFAOYSA-N	-3	3	196.139	0.809	50	0		ACAAHL
O=C([O-])CCc1cncc([O-])c1	95348349	169340210	/nfs/dbraw/zinc/34/02/10/169340210.db2.gz	JFTJRBKRPQDGRT-UHFFFAOYSA-N	-2	3	167.164	0.804	50	0	in-vitro	ACAAHL
O=C([O-])CCc1n[nH]c(=S)[n-]1	5454323	169340722	/nfs/dbraw/zinc/34/07/22/169340722.db2.gz	AYGIKKUNSIUPMN-UHFFFAOYSA-N	-2	3	173.197	0.484	50	0		ACAAHL
O=C([O-])CNC(=O)c1ccc([O-])cc1	154442	169340928	/nfs/dbraw/zinc/34/09/28/169340928.db2.gz	ZMHLUFWWWPBTIU-UHFFFAOYSA-N	-2	3	195.174	0.207	50	0	endogenous,in-man	ACAAHL
O=C([O-])CNC(=O)c1cccc([O-])c1	6534965	169340931	/nfs/dbraw/zinc/34/09/31/169340931.db2.gz	XDOFWFNMYJRHEW-UHFFFAOYSA-N	-2	3	195.174	0.207	50	0	endogenous,world	ACAAHL
O=C([O-])CNC(=O)c1ccccc1[O-]	125017	169340991	/nfs/dbraw/zinc/34/09/91/169340991.db2.gz	ONJSZLXSECQROL-UHFFFAOYSA-N	-2	3	195.174	0.207	50	0	endogenous,in-man	ACAAHL
O=C([O-])Cc1cncc([O-])c1	150147439	169343836	/nfs/dbraw/zinc/34/38/36/169343836.db2.gz	SAWBSFGRFBDTFL-UHFFFAOYSA-N	-2	3	153.137	0.414	50	0	in-vitro	ACAAHL
O=C([O-])Cc1cnc(C2CC2)[n-]c1=O	49468559	169343867	/nfs/dbraw/zinc/34/38/67/169343867.db2.gz	DGWZXVOOPFTDRE-UHFFFAOYSA-N	-2	3	194.190	0.274	50	0		ACAAHL
O=C([O-])Cc1cn2cccc([O-])c2n1	36222597	169344230	/nfs/dbraw/zinc/34/42/30/169344230.db2.gz	IBTMAJYSEYTTON-UHFFFAOYSA-N	-2	3	192.174	0.667	50	0		ACAAHL
O=C([O-])Cc1ncccc1[O-]	35569932	169344885	/nfs/dbraw/zinc/34/48/85/169344885.db2.gz	MTMFWRYKYHQKFB-UHFFFAOYSA-N	-2	3	153.137	0.414	50	0		ACAAHL
O=C([O-])c1nnc2[n-]ccnc1-2	76594653	169355311	/nfs/dbraw/zinc/35/53/11/169355311.db2.gz	MWPWLVCWUBHDTP-UHFFFAOYSA-N	-2	3	164.124	0.051	50	0	in-vitro	ACAAHL
O=C([O-])c1nnc2ncc[n-]c1-2	76594653	169355312	/nfs/dbraw/zinc/35/53/12/169355312.db2.gz	MWPWLVCWUBHDTP-UHFFFAOYSA-N	-2	3	164.124	0.051	50	0	in-vitro	ACAAHL
O=C([O-])c1c[nH]c(=S)[n-]c1=O	5248443	169355429	/nfs/dbraw/zinc/35/54/29/169355429.db2.gz	XKHWTDCFQVKNHW-UHFFFAOYSA-N	-2	3	172.165	0.131	50	0		ACAAHL
O=C([O-])c1cc(=O)[n-]c(C2CC2)n1	20446428	169355853	/nfs/dbraw/zinc/35/58/53/169355853.db2.gz	IKDLJHIRCTZDND-UHFFFAOYSA-N	-2	3	180.163	0.346	50	0	in-vitro	ACAAHL
O=C([O-])c1cc2n[n-]nc2cc1F	95348214	169357205	/nfs/dbraw/zinc/35/72/05/169357205.db2.gz	OXEDXRQTZIOASY-UHFFFAOYSA-N	-2	3	181.126	0.795	50	0	in-vitro	ACAAHL
O=C([O-])c1ccc(-c2nnn[n-]2)cc1	94366	169357258	/nfs/dbraw/zinc/35/72/58/169357258.db2.gz	GEKBULKUEADYRB-UHFFFAOYSA-N	-2	3	190.162	0.565	50	0		ACAAHL
O=C([O-])c1ccc(-c2nn[n-]n2)cc1	94366	169357259	/nfs/dbraw/zinc/35/72/59/169357259.db2.gz	GEKBULKUEADYRB-UHFFFAOYSA-N	-2	3	190.162	0.565	50	0		ACAAHL
O=C([O-])c1ccc2[nH][n-]c(=O)c2c1	100090998	169358267	/nfs/dbraw/zinc/35/82/67/169358267.db2.gz	JAPGBCYHMJSRNG-UHFFFAOYSA-N	-2	3	178.147	0.967	50	0	in-vitro	ACAAHL
O=C([O-])c1ccc2n[n-]nc2c1	19702063	169358342	/nfs/dbraw/zinc/35/83/42/169358342.db2.gz	GUOVBFFLXKJFEE-UHFFFAOYSA-N	-2	3	163.136	0.656	50	0	in-vitro	ACAAHL
O=C([O-])c1ccc([O-])cc(=O)c1O	2519662	169358470	/nfs/dbraw/zinc/35/84/70/169358470.db2.gz	NDRZHADSYYGHMP-UHFFFAOYSA-N	-2	3	182.131	0.156	50	0		ACAAHL
O=C([O-])c1cccc2c1C(=O)[N-]C2=O	95883911	169358656	/nfs/dbraw/zinc/35/86/56/169358656.db2.gz	BADJECWYJALBEL-UHFFFAOYSA-N	-2	3	191.142	0.268	50	0	in-vitro	ACAAHL
O=C([O-])c1ccn[n-]c1=S	87616406	169359510	/nfs/dbraw/zinc/35/95/10/169359510.db2.gz	SBTBYVCXHFRSMI-UHFFFAOYSA-N	-2	3	156.166	0.464	50	0		ACAAHL
O=C([O-])c1cnc(C2CC2)[n-]c1=O	40162968	169359573	/nfs/dbraw/zinc/35/95/73/169359573.db2.gz	MXHHAGWGXAVVGK-UHFFFAOYSA-N	-2	3	180.163	0.346	50	0	in-vitro	ACAAHL
O=C([O-])c1cn2cccc([O-])c2n1	36222598	169359873	/nfs/dbraw/zinc/35/98/73/169359873.db2.gz	DKBGVMMVMVMZNL-UHFFFAOYSA-N	-2	3	178.147	0.738	50	0		ACAAHL
O=C([O-])c1cncc([O-])c1	332673	169360916	/nfs/dbraw/zinc/36/09/16/169360916.db2.gz	ATTDCVLRGFEHEO-UHFFFAOYSA-N	-2	3	139.110	0.485	50	0	in-vitro	ACAAHL
O=c1cc([O-])nc(-c2ccccn2)[n-]1	100047466	169368248	/nfs/dbraw/zinc/36/82/48/169368248.db2.gz	OACKMSQTXSOWMU-UHFFFAOYSA-N	-2	3	189.174	0.715	50	0		ACAAHL
O=S1(=O)[N-]C=C([O-])c2ccccc21	15669440	169379007	/nfs/dbraw/zinc/37/90/07/169379007.db2.gz	OBGYOMBTRPHWPP-UHFFFAOYSA-N	-2	3	197.215	0.161	50	0		ACAAHL
[O-]c1coc2cc(O)cc([O-])c12	1562288	169379253	/nfs/dbraw/zinc/37/92/53/169379253.db2.gz	OPSLRXQDYBYKHC-UHFFFAOYSA-N	-2	3	166.132	0.673	50	0	biogenic,in-vitro	ACAAHL
O=C1[N-]C(=O)c2c([O-])cccc21	1596248	169384753	/nfs/dbraw/zinc/38/47/53/169384753.db2.gz	XXYNZSATHOXXBJ-UHFFFAOYSA-N	-2	3	163.132	0.276	50	0	in-vitro	ACAAHL
O=C1[N-]C(=O)c2cc([O-])ccc21	39017409	169385523	/nfs/dbraw/zinc/38/55/23/169385523.db2.gz	NHXFINXXELODNV-UHFFFAOYSA-N	-2	3	163.132	0.276	50	0	in-vitro	ACAAHL
O=C1[N-]c2c(ccc([O-])c2F)C1=O	238665708	169389078	/nfs/dbraw/zinc/38/90/78/169389078.db2.gz	NZWGSVLTJXVDDQ-UHFFFAOYSA-N	-2	3	181.122	0.666	50	0		ACAAHL
O=C1[N-]c2c(C(=O)[O-])cccc2C1=O	2496760	169389274	/nfs/dbraw/zinc/38/92/74/169389274.db2.gz	ROODQCZSWXEDJL-UHFFFAOYSA-N	-2	3	191.142	0.520	50	0	in-vivo	ACAAHL
O=C1[N-]c2cccc(C(=O)[O-])c2C1=O	66338856	169390296	/nfs/dbraw/zinc/39/02/96/169390296.db2.gz	ZTBVJLXMEWWFHD-UHFFFAOYSA-N	-2	3	191.142	0.520	50	0		ACAAHL
O=C[N-]C(=O)c1ccccc1C(=O)[O-]	259964	169398859	/nfs/dbraw/zinc/39/88/59/169398859.db2.gz	YABNFEADEQQBGD-UHFFFAOYSA-N	-2	3	193.158	0.271	50	0		ACAAHL
O=CNc1cc(C(=O)[O-])ccc1[O-]	72283940	169399306	/nfs/dbraw/zinc/39/93/06/169399306.db2.gz	OGVQNMUUNMMAMS-UHFFFAOYSA-N	-2	3	181.147	0.659	50	0		ACAAHL
O=Cc1ccc(C(=O)[O-])cc1[O-]	1767839	171003114	/nfs/dbraw/zinc/00/31/14/171003114.db2.gz	FDDHFCWYCKQKGY-UHFFFAOYSA-N	-2	3	166.132	0.903	50	0	in-vitro	ACAAHL
CCCCc1c([O-])nc(N)[n-]c1=O	12653901	171026203	/nfs/dbraw/zinc/02/62/03/171026203.db2.gz	KMZFXJNMMAZMIV-UHFFFAOYSA-N	-2	3	183.211	0.400	50	0		ACAAHL
O=C([O-])c1cccc2[nH][n-]c(=O)c12	31717227	171048655	/nfs/dbraw/zinc/04/86/55/171048655.db2.gz	BUCGZRNYKPSWMC-UHFFFAOYSA-N	-2	3	178.147	0.967	50	0	in-vitro	ACAAHL
O=C([O-])c1cccc2n[n-]nc12	34064733	171052429	/nfs/dbraw/zinc/05/24/29/171052429.db2.gz	KFJDQPJLANOOOB-UHFFFAOYSA-N	-2	3	163.136	0.656	50	0	in-vitro	ACAAHL
O=C([O-])c1ccc2n[nH]nc2c1[O-]	36474087	171061594	/nfs/dbraw/zinc/06/15/94/171061594.db2.gz	GUZXAEROJNNLIT-UHFFFAOYSA-N	-2	3	179.135	0.362	50	0		ACAAHL
O=C([O-])c1ccc2oc(=O)nc-2[n-]1	39206620	171076831	/nfs/dbraw/zinc/07/68/31/171076831.db2.gz	QUJROUANPPZCHA-UHFFFAOYSA-N	-2	3	180.119	0.627	50	0	in-vitro	ACAAHL
O=C([O-])C(=O)Nc1ccccc1[O-]	58839748	171101643	/nfs/dbraw/zinc/10/16/43/171101643.db2.gz	OKUXQJXAGGTFTM-UHFFFAOYSA-N	-2	3	181.147	0.415	50	0		ACAAHL
O=C([O-])c1nnc2ccc[n-]c1-2	72267047	171110952	/nfs/dbraw/zinc/11/09/52/171110952.db2.gz	FHDXKEYPUYHMOF-UHFFFAOYSA-N	-2	3	163.136	0.656	50	0	in-vitro	ACAAHL
O=C([O-])Cc1ccc([O-])cn1	83268331	171128770	/nfs/dbraw/zinc/12/87/70/171128770.db2.gz	BZRCUHNZOAAEGU-UHFFFAOYSA-N	-2	3	153.137	0.414	50	0	in-vitro	ACAAHL
O=c1oc2c(O)cccc2c([O-])c1[O-]	18453	171159223	/nfs/dbraw/zinc/15/92/23/171159223.db2.gz	OJIYXYUCRVFSRV-UHFFFAOYSA-N	-2	3	194.142	0.910	50	0	biogenic,in-vitro	ACAAHL
O=C([O-])Cc1c[nH]c(=S)[n-]c1=O	20156318	171188091	/nfs/dbraw/zinc/18/80/91/171188091.db2.gz	ZAJCWIFLJSMGCC-UHFFFAOYSA-N	-2	3	186.192	0.060	50	0		ACAAHL
O=C([O-])CC(=O)Nc1ccccc1[O-]	90636183	171224331	/nfs/dbraw/zinc/22/43/31/171224331.db2.gz	TXXGQRAXXNILFB-UHFFFAOYSA-N	-2	3	195.174	0.805	50	0		ACAAHL
O=C([O-])Cc1ccc2[nH][n-]c(=O)c2c1	257891759	344943205	/nfs/dbraw/zinc/94/32/05/344943205.db2.gz	XFHCLXCNPXVNJP-UHFFFAOYSA-N	-2	3	192.174	0.896	50	0		ACAAHL
O=c1n([O-])c2ccccc2n1[O-]	128604	342927885	/nfs/dbraw/zinc/92/78/85/342927885.db2.gz	MVYNLSRYRQAPAX-UHFFFAOYSA-N	-2	3	166.136	0.278	50	0		ACAAHL
O=C([O-])c1ccc2c(c1)C(=O)[N-]C2=O	190291	342931200	/nfs/dbraw/zinc/93/12/00/342931200.db2.gz	ARRQNZZBVOIEQQ-UHFFFAOYSA-N	-2	3	191.142	0.268	50	0		ACAAHL
Cc1[n-][nH]c(=O)c1CC(=O)[O-]	539064	342940701	/nfs/dbraw/zinc/94/07/01/342940701.db2.gz	PHEYRMKCBVDPSN-UHFFFAOYSA-N	-2	3	156.141	0.051	50	0	in-vitro	ACAAHL
CC[C@H](C(=O)[O-])P(=O)([O-])[O-]	2390191	342972276	/nfs/dbraw/zinc/97/22/76/342972276.db2.gz	PWSXRGRLZKVHLW-GSVOUGTGSA-N	-3	3	168.085	0.027	50	0		ACAAHL
Cc1nc(C)c(CC(=O)[O-])c(=O)[n-]1	5045421	342998253	/nfs/dbraw/zinc/99/82/53/342998253.db2.gz	VOOQEOLOKRTHEB-UHFFFAOYSA-N	-2	3	182.179	0.014	50	0	in-vitro	ACAAHL
CC(C)c1nc([O-])cc(=O)[n-]1	5727546	343007294	/nfs/dbraw/zinc/00/72/94/343007294.db2.gz	DOZKGELCYBIBBZ-UHFFFAOYSA-N	-2	3	154.169	0.599	50	0	in-vitro	ACAAHL
CCn1c(CC(=O)[O-])n[n-]c1=S	6605311	343015640	/nfs/dbraw/zinc/01/56/40/343015640.db2.gz	AKCYFBBMSYQYGJ-UHFFFAOYSA-N	-2	3	187.224	0.214	50	0		ACAAHL
Cc1nc(C)c(CCC(=O)[O-])c(=O)[n-]1	7370768	343017158	/nfs/dbraw/zinc/01/71/58/343017158.db2.gz	LEQWIISCIONADN-UHFFFAOYSA-N	-2	3	196.206	0.404	50	0		ACAAHL
Cc1nc(N)[n-]c(=O)c1[C@@H](C)C(=O)[O-]	8743584	343021262	/nfs/dbraw/zinc/02/12/62/343021262.db2.gz	UNLZKIKEQJVZEJ-GSVOUGTGSA-N	-2	3	197.194	0.261	50	0		ACAAHL
Cc1nc(N)[n-]c(=O)c1[C@H](C)C(=O)[O-]	8743585	343021338	/nfs/dbraw/zinc/02/13/38/343021338.db2.gz	UNLZKIKEQJVZEJ-VKHMYHEASA-N	-2	3	197.194	0.261	50	0		ACAAHL
Cc1nc[n-]c(=O)c1CCC(=O)[O-]	12480211	343031544	/nfs/dbraw/zinc/03/15/44/343031544.db2.gz	XHMUCUBQVBBGNB-UHFFFAOYSA-N	-2	3	182.179	0.096	50	0		ACAAHL
CCc1c([O-])nc[n-]c1=O	12654384	343031855	/nfs/dbraw/zinc/03/18/55/343031855.db2.gz	PYZFNSYJSDPLHL-UHFFFAOYSA-N	-2	3	140.142	0.038	50	0	in-vitro	ACAAHL
Cc1nc(C2CC2)[n-]c(=O)c1C(=O)[O-]	12732091	343031894	/nfs/dbraw/zinc/03/18/94/343031894.db2.gz	GTRLMSIMTPUBTF-UHFFFAOYSA-N	-2	3	194.190	0.654	50	0		ACAAHL
CC(C)c1c([O-])nc(N)[n-]c1=O	12653896	343031928	/nfs/dbraw/zinc/03/19/28/343031928.db2.gz	GWBXUTJCYUUSDY-UHFFFAOYSA-N	-2	3	169.184	0.181	50	0		ACAAHL
CCC1C(=O)[N-]C(=S)N=C1[O-]	12653741	343032042	/nfs/dbraw/zinc/03/20/42/343032042.db2.gz	KEBHIEYNAGFLSF-UHFFFAOYSA-N	-2	3	172.209	0.739	50	0		ACAAHL
Cc1nc(C(C)C)[n-]c(=O)c1C(=O)[O-]	12769731	343032628	/nfs/dbraw/zinc/03/26/28/343032628.db2.gz	RJZSTYHUMGUVDS-UHFFFAOYSA-N	-2	3	196.206	0.900	50	0		ACAAHL
Cc1[n-][nH]c(=O)c1CCC(=O)[O-]	18082626	343047957	/nfs/dbraw/zinc/04/79/57/343047957.db2.gz	PNNJLBNMUVOWHB-UHFFFAOYSA-N	-2	3	170.168	0.441	50	0		ACAAHL
Cc1nc([O-])c(C)c(=O)[n-]1	18179836	343048225	/nfs/dbraw/zinc/04/82/25/343048225.db2.gz	PLDSMEIYCNSPIC-UHFFFAOYSA-N	-2	3	140.142	0.092	50	0		ACAAHL
CCc1ncc(C(=O)[O-])c(=O)[n-]1	20135965	343068069	/nfs/dbraw/zinc/06/80/69/343068069.db2.gz	TXNBXCNSEIEFPJ-UHFFFAOYSA-N	-2	3	168.152	0.031	50	0		ACAAHL
Cc1ncc(CCC(=O)[O-])c(=O)[n-]1	20397317	343072717	/nfs/dbraw/zinc/07/27/17/343072717.db2.gz	WQBJLCAYUYAQSL-UHFFFAOYSA-N	-2	3	182.179	0.096	50	0		ACAAHL
CC(C)c1ncc(C(=O)[O-])c(=O)[n-]1	22124069	343079289	/nfs/dbraw/zinc/07/92/89/343079289.db2.gz	SREWNDKSRPDGQB-UHFFFAOYSA-N	-2	3	182.179	0.592	50	0	biogenic,in-vitro	ACAAHL
CCCCP(=O)([O-])[O-]	29786428	343092752	/nfs/dbraw/zinc/09/27/52/343092752.db2.gz	UOKRBSXOBUKDGE-UHFFFAOYSA-N	-2	3	138.103	0.964	50	0	in-vivo	ACAAHL
CCc1nc([O-])cc(=O)[n-]1	32152830	343098669	/nfs/dbraw/zinc/09/86/69/343098669.db2.gz	CBXPKEZRCKCOID-UHFFFAOYSA-N	-2	3	140.142	0.038	50	0		ACAAHL
CCCCN(CC(=O)[O-])CC(=O)[O-]	34473281	343119794	/nfs/dbraw/zinc/11/97/94/343119794.db2.gz	WWVBXWRCQNSAKA-UHFFFAOYSA-N	-2	3	189.211	0.258	50	0	in-vitro	ACAAHL
CC(C)c1ncc(CC(=O)[O-])c(=O)[n-]1	40162811	343215509	/nfs/dbraw/zinc/21/55/09/343215509.db2.gz	WBDAVCGHXILSNU-UHFFFAOYSA-N	-2	3	196.206	0.520	50	0	biogenic	ACAAHL
CCc1nc(C)c(CC(=O)[O-])c(=O)[n-]1	40543608	343220349	/nfs/dbraw/zinc/22/03/49/343220349.db2.gz	IMXOQVFJYPJQED-UHFFFAOYSA-N	-2	3	196.206	0.268	50	0	in-vitro	ACAAHL
Cc1nc2ccc([O-])cc2c(=O)n1[O-]	66442578	343410421	/nfs/dbraw/zinc/41/04/21/343410421.db2.gz	KJHNGGVFROMDRF-UHFFFAOYSA-N	-2	3	192.174	0.648	50	0	biogenic	ACAAHL
O=C([O-])c1cnc(C2CCC2)[n-]c1=O	83123558	343616624	/nfs/dbraw/zinc/61/66/24/343616624.db2.gz	WEWUNSFPVIQZFI-UHFFFAOYSA-N	-2	3	194.190	0.736	50	0		ACAAHL
Cc1nc(C(=O)[O-])c(C(=O)[O-])o1	96034445	343694408	/nfs/dbraw/zinc/69/44/08/343694408.db2.gz	OIYQJZAGTOCYLA-UHFFFAOYSA-N	-2	3	171.108	0.379	50	0	in-vitro	ACAAHL
O=C([O-])c1cc2c([O-])c[nH+][n-]c-2n1	116374745	343769119	/nfs/dbraw/zinc/76/91/19/343769119.db2.gz	AMYSDDVREWVHKF-UHFFFAOYSA-N	-2	3	179.135	0.362	50	0		ACAAHL
O=C([O-])c1cc(F)[n-]n1	307076819	345796763	/nfs/dbraw/zinc/79/67/63/345796763.db2.gz	LSQNHKORGLHIMY-UHFFFAOYSA-N	-2	3	130.078	0.247	50	0		ACAAHL
[O-]C([O-])(c1ncco1)C(F)(F)F	585656389	346760777	/nfs/dbraw/zinc/76/07/77/346760777.db2.gz	RPWGKZOWPYVNRZ-UHFFFAOYSA-N	-2	3	183.085	0.374	50	0		ACAAHL
[O-]c1cc([O-])c(F)nc1F	606241673	346974148	/nfs/dbraw/zinc/97/41/48/346974148.db2.gz	UTYYQBQQSJGYAM-UHFFFAOYSA-N	-2	3	147.080	0.771	50	0		ACAAHL
O=c1[n-]c(=S)nc2cc[n-]n12	1026153	351283511	/nfs/dbraw/zinc/28/35/11/351283511.db2.gz	OOXVDMMAVZXHFW-UHFFFAOYSA-N	-2	3	168.181	0.492	50	0		ACAAHL
O=S(=O)([O-])c1ccc([O-])cc1	1577054	351288526	/nfs/dbraw/zinc/28/85/26/351288526.db2.gz	FEPBITJSIHRMRT-UHFFFAOYSA-N	-2	3	174.177	0.639	50	0	in-man	ACAAHL
O=P([O-])([O-])[C@@H]1CCCC[C@@H]1O	4670451	351330718	/nfs/dbraw/zinc/33/07/18/351330718.db2.gz	UYKPJZCJGSRCFI-NTSWFWBYSA-N	-2	3	180.140	0.468	50	0		ACAAHL
O=P([O-])([O-])[C@@H]1CCCC[C@H]1O	4670449	351330673	/nfs/dbraw/zinc/33/06/73/351330673.db2.gz	UYKPJZCJGSRCFI-PHDIDXHHSA-N	-2	3	180.140	0.468	50	0		ACAAHL
O=P([O-])([O-])[C@H]1CCCC[C@H]1O	4670448	351330844	/nfs/dbraw/zinc/33/08/44/351330844.db2.gz	UYKPJZCJGSRCFI-RITPCOANSA-N	-2	3	180.140	0.468	50	0		ACAAHL
O=P([O-])([O-])[C@H]1CCCC[C@@H]1O	4670450	351331359	/nfs/dbraw/zinc/33/13/59/351331359.db2.gz	UYKPJZCJGSRCFI-WDSKDSINSA-N	-2	3	180.140	0.468	50	0		ACAAHL
O=Cc1cc(C(=O)[O-])ccc1[O-]	4737352	351332642	/nfs/dbraw/zinc/33/26/42/351332642.db2.gz	NXZBZWZORYEIJL-UHFFFAOYSA-N	-2	3	166.132	0.903	50	0	in-vitro	ACAAHL
O=c1cc([O-])c2c(O)cc([O-])cc2o1	14775973	351376237	/nfs/dbraw/zinc/37/62/37/351376237.db2.gz	HPNWGYCBCHLEMW-UHFFFAOYSA-N	-2	3	194.142	0.910	50	0	in-vitro	ACAAHL
O=Cc1c([O-])cccc1C(=O)[O-]	15217452	351378110	/nfs/dbraw/zinc/37/81/10/351378110.db2.gz	OGHSDOFDWLGWKO-UHFFFAOYSA-N	-2	3	166.132	0.903	50	0	in-vitro	ACAAHL
O=S(=O)([O-])c1cccc2n[n-]nc12	19735130	351394129	/nfs/dbraw/zinc/39/41/29/351394129.db2.gz	WVKWKEWFTVEVCF-UHFFFAOYSA-N	-2	3	199.191	0.205	50	0		ACAAHL
CCP(=O)([O-])[O-]	29786474	351422203	/nfs/dbraw/zinc/42/22/03/351422203.db2.gz	GATNOFPXSDHULC-UHFFFAOYSA-N	-2	3	110.049	0.184	50	0	in-vitro,metabolite	ACAAHL
CC[C@@H](C(=O)[O-])P(=O)([O-])[O-]	29786743	351422284	/nfs/dbraw/zinc/42/22/84/351422284.db2.gz	PWSXRGRLZKVHLW-VKHMYHEASA-N	-3	3	168.085	0.027	50	0		ACAAHL
O=S(=O)([O-])c1ccc2n[n-]nc2c1	32603167	351428941	/nfs/dbraw/zinc/42/89/41/351428941.db2.gz	VFWJHCOPTQCMPO-UHFFFAOYSA-N	-2	3	199.191	0.205	50	0		ACAAHL
O=c1cc([O-])nc(C2CC2)[n-]1	32914855	351429005	/nfs/dbraw/zinc/42/90/05/351429005.db2.gz	VFGWJXCRWXZRHV-UHFFFAOYSA-N	-2	3	152.153	0.353	50	0	in-vitro	ACAAHL
O=P([O-])([O-])Cc1ccccn1	39275106	351500238	/nfs/dbraw/zinc/50/02/38/351500238.db2.gz	WVWCWWLEFNGDBC-UHFFFAOYSA-N	-2	3	173.108	0.759	50	0	in-vitro	ACAAHL