smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C(=O)[O-])CCC(C(=O)[O-])CC1	39247636	571914475	/nfs/dbraw/zinc/91/44/75/571914475.db2.gz	NVRCFFIBPIEYQT-UHFFFAOYSA-N	-2	0	186.207	1.352	50	0		ADAARL
O=C([O-])c1ccc(-c2c[nH]nn2)cc1	107133769	572831629	/nfs/dbraw/zinc/83/16/29/572831629.db2.gz	QMHVMBUQARDKEU-UHFFFAOYSA-N	-2	0	189.174	1.170	50	0		ADAARL
Cc1cc(C(=O)[O-])cc([N+](=O)[O-])c1[O-]	114521275	1188777952	/nfs/dbraw/zinc/77/79/52/1188777952.db2.gz	AUQMLPTXBVNUBP-UHFFFAOYSA-N	-2	0	197.146	1.307	50	0		ADAARL
O=C([O-])c1ccccc1C(=O)[O-]	90750	342926274	/nfs/dbraw/zinc/92/62/74/342926274.db2.gz	XNGIFLGASWRNHJ-UHFFFAOYSA-N	-2	0	166.132	1.083	50	0	biogenic,in-man	ADAARL
O=C([O-])C(C(=O)[O-])c1ccsc1	154883	342928930	/nfs/dbraw/zinc/92/89/30/342928930.db2.gz	GCOOGCQWQFRJEK-UHFFFAOYSA-N	-2	0	186.188	1.001	50	0		ADAARL
Cc1cccc(C(=O)[O-])c1C(=O)[O-]	2008236	342966259	/nfs/dbraw/zinc/96/62/59/342966259.db2.gz	IBFJDBNISOJRCW-UHFFFAOYSA-N	-2	0	180.159	1.391	50	0	in-vitro	ADAARL
Cc1cc(C(=O)[O-])cc(C(=O)[O-])c1O	4028951	342987146	/nfs/dbraw/zinc/98/71/46/342987146.db2.gz	OOYWRUIYOUYTGQ-UHFFFAOYSA-N	-2	0	196.158	1.097	50	0	biogenic	ADAARL
CC1=CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	4728954	342994671	/nfs/dbraw/zinc/99/46/71/342994671.db2.gz	YZPUIHVHPSUCHD-BQBZGAKWSA-N	-2	0	184.191	1.128	50	0	in-vitro	ADAARL
CC1=C[C@H](C)[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1	8602593	343019013	/nfs/dbraw/zinc/01/90/13/343019013.db2.gz	ZSVDBGWHEBFPNB-RNJXMRFFSA-N	-2	0	198.218	1.374	50	0		ADAARL
Cc1ccc(C(C(=O)[O-])C(=O)[O-])cc1	13537376	343035609	/nfs/dbraw/zinc/03/56/09/343035609.db2.gz	VVXVKSLTODWZAJ-UHFFFAOYSA-N	-2	0	194.186	1.248	50	0		ADAARL
C/C(=C/C=C(/C)C(=O)[O-])C(=O)[O-]	1705075	166048916	/nfs/dbraw/zinc/04/89/16/166048916.db2.gz	HVMNFKUBOVSQCO-GLIMQPGKSA-N	-2	0	170.164	1.048	50	0		ADAARL
C/C(=C\C=C(/C)C(=O)[O-])C(=O)[O-]	5183621	166048964	/nfs/dbraw/zinc/04/89/64/166048964.db2.gz	HVMNFKUBOVSQCO-GGWOSOGESA-N	-2	0	170.164	1.048	50	0		ADAARL
CC(C(=O)[O-])(C(=O)[O-])[C@H]1C=CCCC1	45067728	166336895	/nfs/dbraw/zinc/33/68/95/166336895.db2.gz	LIPNOMMJAXAPMC-ZETCQYMHSA-N	-2	0	198.218	1.518	50	0		ADAARL
CC(C(=O)[O-])(C(=O)[O-])[C@@H]1C=CCCC1	45067731	166338609	/nfs/dbraw/zinc/33/86/09/166338609.db2.gz	LIPNOMMJAXAPMC-SSDOTTSWSA-N	-2	0	198.218	1.518	50	0		ADAARL
CC(C)(C(=O)[O-])C(C)(C)C(=O)[O-]	4921471	166341269	/nfs/dbraw/zinc/34/12/69/166341269.db2.gz	CDPPYCZVWYZBJH-UHFFFAOYSA-N	-2	0	174.196	1.208	50	0		ADAARL
CC(C)(C)C[C@H](CC(=O)[O-])C(=O)[O-]	225507689	166356471	/nfs/dbraw/zinc/35/64/71/166356471.db2.gz	XRSDVKXFCVCMKF-LURJTMIESA-N	-2	0	188.223	1.598	50	0	in-vitro	ADAARL
CC(C)(C)C[C@@H](CC(=O)[O-])C(=O)[O-]	225507650	166357481	/nfs/dbraw/zinc/35/74/81/166357481.db2.gz	XRSDVKXFCVCMKF-ZCFIWIBFSA-N	-2	0	188.223	1.598	50	0	in-vitro	ADAARL
CC(C)(CCC(=O)[O-])CC(=O)[O-]	45071198	166392107	/nfs/dbraw/zinc/39/21/07/166392107.db2.gz	HFJYFTGXXSIVNL-UHFFFAOYSA-N	-2	0	174.196	1.352	50	0		ADAARL
CC(C)C(CC(=O)[O-])CC(=O)[O-]	2584472	166428116	/nfs/dbraw/zinc/42/81/16/166428116.db2.gz	UCKCQQMLUHXLCR-UHFFFAOYSA-N	-2	0	174.196	1.208	50	0	in-vitro	ADAARL
CC(C)C[C@H](CCC(=O)[O-])C(=O)[O-]	74278022	166493950	/nfs/dbraw/zinc/49/39/50/166493950.db2.gz	LHSAKGVBHJUEOV-ZETCQYMHSA-N	-2	0	188.223	1.598	50	0	in-vitro	ADAARL
CC(CCC(=O)[O-])CCC(=O)[O-]	1691695	166652573	/nfs/dbraw/zinc/65/25/73/166652573.db2.gz	QPNPRTVIMXYXIQ-UHFFFAOYSA-N	-2	0	174.196	1.352	50	0		ADAARL
CC1=C[C@H](C)[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	104995976	166731464	/nfs/dbraw/zinc/73/14/64/166731464.db2.gz	ZSVDBGWHEBFPNB-FXQIFTODSA-N	-2	0	198.218	1.374	50	0		ADAARL
CCC(C)(CC(=O)[O-])CC(=O)[O-]	393695	166786500	/nfs/dbraw/zinc/78/65/00/166786500.db2.gz	XAWFHZMTJUGGEE-UHFFFAOYSA-N	-2	0	174.196	1.352	50	0	in-vitro	ADAARL
CCCC(CC(=O)[O-])CC(=O)[O-]	161993	166834845	/nfs/dbraw/zinc/83/48/45/166834845.db2.gz	YHJZYPZZBZPIPX-UHFFFAOYSA-N	-2	0	174.196	1.352	50	0		ADAARL
CCC[C@@H](C)CC(C(=O)[O-])C(=O)[O-]	44126816	167029354	/nfs/dbraw/zinc/02/93/54/167029354.db2.gz	LKNWVWHIXKBEOZ-ZCFIWIBFSA-N	-2	0	188.223	1.598	50	0		ADAARL
CCC[C@H](C)CC(C(=O)[O-])C(=O)[O-]	44126820	167063270	/nfs/dbraw/zinc/06/32/70/167063270.db2.gz	LKNWVWHIXKBEOZ-LURJTMIESA-N	-2	0	188.223	1.598	50	0		ADAARL
CC[C@@H](C[C@H](CC)C(=O)[O-])C(=O)[O-]	35874451	167518137	/nfs/dbraw/zinc/51/81/37/167518137.db2.gz	CEAKZVDHZILFGK-BQBZGAKWSA-N	-2	0	188.223	1.598	50	0		ADAARL
CC[C@@H]1C=CC[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	5337172	167544912	/nfs/dbraw/zinc/54/49/12/167544912.db2.gz	KCQIAPVAICXOFL-GJMOJQLCSA-N	-2	0	198.218	1.374	50	0		ADAARL
CC[C@@H]1C=CC[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	5337175	167546009	/nfs/dbraw/zinc/54/60/09/167546009.db2.gz	KCQIAPVAICXOFL-BWZBUEFSSA-N	-2	0	198.218	1.374	50	0		ADAARL
COc1c(C(=O)[O-])cccc1C(=O)[O-]	409225	168223923	/nfs/dbraw/zinc/22/39/23/168223923.db2.gz	ZRWAPLTWCQQSAN-UHFFFAOYSA-N	-2	0	196.158	1.092	50	0		ADAARL
COc1cc(C(=O)[O-])cc(C(=O)[O-])c1	5018347	168228671	/nfs/dbraw/zinc/22/86/71/168228671.db2.gz	POSMIIJADZKUPL-UHFFFAOYSA-N	-2	0	196.158	1.092	50	0	in-vitro	ADAARL
COc1cc(C(=O)[O-])ccc1C(=O)[O-]	1722892	168228684	/nfs/dbraw/zinc/22/86/84/168228684.db2.gz	VQBBXLZPRXHYBO-UHFFFAOYSA-N	-2	0	196.158	1.092	50	0		ADAARL
COc1cc([S-])ccc1C(=O)[O-]	2576417	168238518	/nfs/dbraw/zinc/23/85/18/168238518.db2.gz	AYGIYNJFDVQSFP-UHFFFAOYSA-N	-2	0	184.216	1.682	50	0	in-vitro	ADAARL
COc1ccc(C(=O)[O-])cc1C(=O)[O-]	4692173	168246528	/nfs/dbraw/zinc/24/65/28/168246528.db2.gz	JIICYHFLIOGGHE-UHFFFAOYSA-N	-2	0	196.158	1.092	50	0	in-vitro	ADAARL
COc1ccc(C(=O)[O-])c(C(=O)[O-])c1	1995125	168246708	/nfs/dbraw/zinc/24/67/08/168246708.db2.gz	JKZSIEDAEHZAHQ-UHFFFAOYSA-N	-2	0	196.158	1.092	50	0	in-vitro	ADAARL
COc1cccc(C(=O)[O-])c1C(=O)[O-]	1762829	168268385	/nfs/dbraw/zinc/26/83/85/168268385.db2.gz	DULQZGQVLHMCAU-UHFFFAOYSA-N	-2	0	196.158	1.092	50	0		ADAARL
C[C@@H](C(=O)[O-])c1cccc(C(=O)[O-])c1	13646258	168330427	/nfs/dbraw/zinc/33/04/27/168330427.db2.gz	RIXOZEBXQQUHQW-ZCFIWIBFSA-N	-2	0	194.186	1.573	50	0	in-vitro	ADAARL
C[C@@H](CC[C@@H](C)C(=O)[O-])C(=O)[O-]	1687330	168339799	/nfs/dbraw/zinc/33/97/99/168339799.db2.gz	DWOXXMGPEQVGNI-OLQVQODUSA-N	-2	0	174.196	1.208	50	0		ADAARL
C[C@@H](CC[C@H](C)C(=O)[O-])C(=O)[O-]	1687332	168340125	/nfs/dbraw/zinc/34/01/25/168340125.db2.gz	DWOXXMGPEQVGNI-WDSKDSINSA-N	-2	0	174.196	1.208	50	0		ADAARL
C[C@@H]1C=CC[C@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	45070975	168409262	/nfs/dbraw/zinc/40/92/62/168409262.db2.gz	TUAFRRPWYORNLJ-XSSZXYGBSA-N	-2	0	198.218	1.374	50	0		ADAARL
C[C@@H]1CC[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	19909440	168440280	/nfs/dbraw/zinc/44/02/80/168440280.db2.gz	YWVFNWVZBAWOOY-VQVTYTSYSA-N	-2	0	186.207	1.208	50	0		ADAARL
C[C@@]1(C(=O)[O-])CCC[C@@H](C(=O)[O-])C1	114319928	168499543	/nfs/dbraw/zinc/49/95/43/168499543.db2.gz	VGMTUHUUJVRBPS-HZGVNTEJSA-N	-2	0	186.207	1.352	50	0		ADAARL
C[C@H]1C=C[C@@H](C)[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	4566529	168592542	/nfs/dbraw/zinc/59/25/42/168592542.db2.gz	CSNFONFXEJPFQA-KVFPUHGPSA-N	-2	0	198.218	1.230	50	0		ADAARL
C[C@H]1C=C[C@@H](C)[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	13772022	168593507	/nfs/dbraw/zinc/59/35/07/168593507.db2.gz	CSNFONFXEJPFQA-ULAWRXDQSA-N	-2	0	198.218	1.230	50	0		ADAARL
Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1	389681	168800654	/nfs/dbraw/zinc/80/06/54/168800654.db2.gz	CWJJAFQCTXFSTA-UHFFFAOYSA-N	-2	0	180.159	1.391	50	0		ADAARL
Cc1ccc(C=C(C(=O)[O-])C(=O)[O-])o1	1642491	168808583	/nfs/dbraw/zinc/80/85/83/168808583.db2.gz	STUYIPPGFOEHIL-UHFFFAOYSA-N	-2	0	196.158	1.141	50	0		ADAARL
Cc1cccc(C(=O)[O-])c1CC(=O)[O-]	32189562	168862004	/nfs/dbraw/zinc/86/20/04/168862004.db2.gz	ZCPDETLIGYLUHS-UHFFFAOYSA-N	-2	0	194.186	1.320	50	0		ADAARL
Cc1oc(C)c(C(=O)[O-])c1C(=O)[O-]	2173192	169006718	/nfs/dbraw/zinc/00/67/18/169006718.db2.gz	IDYRARBMMCSVMD-UHFFFAOYSA-N	-2	0	184.147	1.293	50	0		ADAARL
Cc1scc(C(=O)[O-])c1C(=O)[O-]	59917552	169015923	/nfs/dbraw/zinc/01/59/23/169015923.db2.gz	QILMCHGVTFLVQC-UHFFFAOYSA-N	-2	0	186.188	1.453	50	0		ADAARL
Nc1ccc(C(=O)[O-])cc1[S-]	8730219	169291118	/nfs/dbraw/zinc/29/11/18/169291118.db2.gz	MHIJDDIBBUUVMD-UHFFFAOYSA-N	-2	0	169.205	1.256	50	0	in-vitro	ADAARL
Nc1ccc([S-])c(C(=O)[O-])c1	95935669	169294144	/nfs/dbraw/zinc/29/41/44/169294144.db2.gz	LIOBIWXWSBUTTB-UHFFFAOYSA-N	-2	0	169.205	1.256	50	0		ADAARL
O=C([O-])/C=C/c1cccc(C(=O)[O-])c1	193177	169334120	/nfs/dbraw/zinc/33/41/20/169334120.db2.gz	KLWPBEWWHJTYDC-SNAWJCMRSA-N	-2	0	192.170	1.483	50	0	in-vitro	ADAARL
O=C([O-])/C=C(\C(=O)[O-])c1ccccc1	5239687	169334236	/nfs/dbraw/zinc/33/42/36/169334236.db2.gz	CQNPSIAJXGEDQS-VURMDHGXSA-N	-2	0	192.170	1.239	50	0		ADAARL
O=C([O-])/C=C/c1ccccc1C(=O)[O-]	1747129	169334285	/nfs/dbraw/zinc/33/42/85/169334285.db2.gz	SCWPNMHQRGNQHH-AATRIKPKSA-N	-2	0	192.170	1.483	50	0	in-vitro	ADAARL
O=C([O-])/C=C(/C(=O)[O-])c1cccs1	12958561	169334502	/nfs/dbraw/zinc/33/45/02/169334502.db2.gz	HEWGCRPWYNWBTP-SNAWJCMRSA-N	-2	0	198.199	1.301	50	0		ADAARL
O=C([O-])/C=C/c1ccc(C(=O)[O-])cc1	74762	169334530	/nfs/dbraw/zinc/33/45/30/169334530.db2.gz	HAEJSGLKJYIYTB-ZZXKWVIFSA-N	-2	0	192.170	1.483	50	0	in-vivo	ADAARL
O=C([O-])C12CCC(C(=O)[O-])(CC1)C2	34329636	169335807	/nfs/dbraw/zinc/33/58/07/169335807.db2.gz	XTHLMMQPSUSPPS-UHFFFAOYSA-N	-2	0	184.191	1.106	50	0		ADAARL
O=C([O-])C1=C(C(=O)[O-])CCCCC1	45072012	169336044	/nfs/dbraw/zinc/33/60/44/169336044.db2.gz	XDKMAXIVJSYCOO-UHFFFAOYSA-N	-2	0	184.191	1.416	50	0		ADAARL
O=C([O-])C12CCC(C(=O)[O-])(CC1)CC2	163466	169336168	/nfs/dbraw/zinc/33/61/68/169336168.db2.gz	KVOACUMJSXEJQT-UHFFFAOYSA-N	-2	0	198.218	1.496	50	0	in-vitro	ADAARL
O=C([O-])CCC1(CC(=O)[O-])CC1	45071189	169337463	/nfs/dbraw/zinc/33/74/63/169337463.db2.gz	BADYWVXUXAIUOE-UHFFFAOYSA-N	-2	0	172.180	1.106	50	0		ADAARL
O=C([O-])CCCCCCC(=O)[O-]	1531046	169337636	/nfs/dbraw/zinc/33/76/36/169337636.db2.gz	TYFQFVWCELRYAO-UHFFFAOYSA-N	-2	0	174.196	1.496	50	0	endogenous,in-man	ADAARL
O=C([O-])CCCCCC(=O)[O-]	1529489	169337752	/nfs/dbraw/zinc/33/77/52/169337752.db2.gz	WLJVNTCWHIRURA-UHFFFAOYSA-N	-2	0	160.169	1.106	50	0	endogenous,in-man	ADAARL
O=C([O-])CCCCCCCC(=O)[O-]	1531036	169337932	/nfs/dbraw/zinc/33/79/32/169337932.db2.gz	BDJRBEYXGGNYIS-UHFFFAOYSA-N	-2	0	188.223	1.886	50	0	endogenous,fda	ADAARL
O=C([O-])CCc1ccc([S-])cc1	2528029	169338990	/nfs/dbraw/zinc/33/89/90/169338990.db2.gz	YQWPHBFLHAJVCG-UHFFFAOYSA-N	-2	0	182.244	1.993	50	0	in-vitro	ADAARL
O=C([O-])CCc1ccc(C(=O)[O-])cc1	403493	169339130	/nfs/dbraw/zinc/33/91/30/169339130.db2.gz	QSPCOYVUYYFWAU-UHFFFAOYSA-N	-2	0	194.186	1.402	50	0	in-vitro	ADAARL
O=C([O-])CCc1ccccc1C(=O)[O-]	4683163	169339317	/nfs/dbraw/zinc/33/93/17/169339317.db2.gz	VEEXBQLWMFMATJ-UHFFFAOYSA-N	-2	0	194.186	1.402	50	0	in-vitro	ADAARL
O=C([O-])CCc1cccc(C(=O)[O-])c1	95590835	169339558	/nfs/dbraw/zinc/33/95/58/169339558.db2.gz	XUOCLOJWCPUKCS-UHFFFAOYSA-N	-2	0	194.186	1.402	50	0	in-vitro	ADAARL
O=C([O-])C[C@@H](C(=O)[O-])c1ccccc1	155877	169342139	/nfs/dbraw/zinc/34/21/39/169342139.db2.gz	LVFFZQQWIZURIO-MRVPVSSYSA-N	-2	0	194.186	1.330	50	0	in-vitro	ADAARL
O=C([O-])C[C@@H]1CCC[C@@H](C(=O)[O-])C1	43761402	169342571	/nfs/dbraw/zinc/34/25/71/169342571.db2.gz	LRLJMUGKMGWCAO-RNFRBKRXSA-N	-2	0	186.207	1.352	50	0		ADAARL
O=C([O-])C[C@H](C(=O)[O-])c1ccccc1	155879	169343005	/nfs/dbraw/zinc/34/30/05/169343005.db2.gz	LVFFZQQWIZURIO-QMMMGPOBSA-N	-2	0	194.186	1.330	50	0	in-vitro	ADAARL
O=C([O-])Cc1cscc1C(=O)[O-]	39188823	169343624	/nfs/dbraw/zinc/34/36/24/169343624.db2.gz	YMDQYSYJCSCFKX-UHFFFAOYSA-N	-2	0	186.188	1.073	50	0	in-vitro	ADAARL
O=C([O-])Cc1ccccc1C(=O)[O-]	265888	169343627	/nfs/dbraw/zinc/34/36/27/169343627.db2.gz	ZHQLTKAVLJKSKR-UHFFFAOYSA-N	-2	0	180.159	1.012	50	0	biogenic,in-vitro	ADAARL
O=C([O-])Cc1cccc([S-])c1	2569535	169344251	/nfs/dbraw/zinc/34/42/51/169344251.db2.gz	BIPWQAXQJQOPHM-UHFFFAOYSA-N	-2	0	168.217	1.602	50	0	in-vitro	ADAARL
O=C([O-])Cc1ccc([S-])cc1	2569536	169344383	/nfs/dbraw/zinc/34/43/83/169344383.db2.gz	ORXSLDYRYTVAPC-UHFFFAOYSA-N	-2	0	168.217	1.602	50	0	in-vitro	ADAARL
O=C([O-])Cc1cccc(C(=O)[O-])c1	1700536	169344405	/nfs/dbraw/zinc/34/44/05/169344405.db2.gz	QNUWEXSGZVBMDV-UHFFFAOYSA-N	-2	0	180.159	1.012	50	0	biogenic,in-vitro	ADAARL
O=C([O-])Cc1sccc1C(=O)[O-]	82392410	169344599	/nfs/dbraw/zinc/34/45/99/169344599.db2.gz	RUFLXAZKSIUZLY-UHFFFAOYSA-N	-2	0	186.188	1.073	50	0	in-vitro	ADAARL
O=C([O-])[C@@H]1C=CC=C[C@@H](C(=O)[O-])C=C1	5908959	169345706	/nfs/dbraw/zinc/34/57/06/169345706.db2.gz	YPHPWQIXXUNZTC-HTQZYQBOSA-N	-2	0	194.186	1.070	50	0		ADAARL
O=C([O-])[C@@H]1CCC2CC[C@@H](C(=O)[O-])C21	45071431	169346844	/nfs/dbraw/zinc/34/68/44/169346844.db2.gz	MBBWTDIFIBFBDF-MIDKJMSJSA-N	-2	0	198.218	1.208	50	0		ADAARL
O=C([O-])[C@H]1CCCCC[C@H]1C(=O)[O-]	43761957	169351494	/nfs/dbraw/zinc/35/14/94/169351494.db2.gz	PTKFWXSRNGLQIH-KNVOCYPGSA-N	-2	0	186.207	1.352	50	0		ADAARL
O=C([O-])[C@H]1CCC2CC[C@H](C(=O)[O-])C21	45071428	169351883	/nfs/dbraw/zinc/35/18/83/169351883.db2.gz	MBBWTDIFIBFBDF-BWWPFHEWSA-N	-2	0	198.218	1.208	50	0		ADAARL
O=C([O-])[C@H]1C=CC=C[C@@H](C(=O)[O-])C=C1	5908941	169351946	/nfs/dbraw/zinc/35/19/46/169351946.db2.gz	YPHPWQIXXUNZTC-OCAPTIKFSA-N	-2	0	194.186	1.070	50	0		ADAARL
O=C([O-])[C@H]1C=CC=C[C@H](C(=O)[O-])C=C1	2518860	169351962	/nfs/dbraw/zinc/35/19/62/169351962.db2.gz	YPHPWQIXXUNZTC-YUMQZZPRSA-N	-2	0	194.186	1.070	50	0		ADAARL
O=C([O-])[C@H]1CC[C@@H]2CC[C@@H](C(=O)[O-])[C@H]12	102263364	169353030	/nfs/dbraw/zinc/35/30/30/169353030.db2.gz	MBBWTDIFIBFBDF-KVFPUHGPSA-N	-2	0	198.218	1.208	50	0		ADAARL
O=C([O-])c1cc(F)c([O-])c(Cl)c1	95829720	169356301	/nfs/dbraw/zinc/35/63/01/169356301.db2.gz	ISRQCNONLNOPTB-UHFFFAOYSA-N	-2	0	190.557	1.883	50	0	in-vitro	ADAARL
O=C([O-])c1cc(F)ccc1[S-]	5018343	169356340	/nfs/dbraw/zinc/35/63/40/169356340.db2.gz	WSOZOINWBSJTER-UHFFFAOYSA-N	-2	0	172.180	1.813	50	0		ADAARL
O=C([O-])c1cc2c(Cl)[n-]cnc-2n1	35269900	169356344	/nfs/dbraw/zinc/35/63/44/169356344.db2.gz	NXTZXTJRFVPNNX-UHFFFAOYSA-N	-2	0	197.581	1.310	50	0		ADAARL
O=C([O-])c1cc([S-])ccc1F	125087432	169356374	/nfs/dbraw/zinc/35/63/74/169356374.db2.gz	VDMTWWJCXRZJEC-UHFFFAOYSA-N	-2	0	172.180	1.813	50	0	in-vitro	ADAARL
O=C([O-])c1cc(F)c(F)c([O-])c1F	404229	169356387	/nfs/dbraw/zinc/35/63/87/169356387.db2.gz	YYAFUGSJSHXYNK-UHFFFAOYSA-N	-2	0	192.092	1.508	50	0	in-vitro	ADAARL
O=C([O-])c1cc(F)cc(C(=O)[O-])c1	393354	169356432	/nfs/dbraw/zinc/35/64/32/169356432.db2.gz	AUIOTTUHAZONIC-UHFFFAOYSA-N	-2	0	184.122	1.222	50	0	in-vitro	ADAARL
O=C([O-])c1cc(F)c([O-])c(F)c1F	26892889	169356623	/nfs/dbraw/zinc/35/66/23/169356623.db2.gz	FKTSVSIMQRELDT-UHFFFAOYSA-N	-2	0	192.092	1.508	50	0	in-vitro	ADAARL
O=C([O-])c1ccc(F)c(C(=O)[O-])c1	1682083	169357233	/nfs/dbraw/zinc/35/72/33/169357233.db2.gz	OPWLKVOLSUNGEI-UHFFFAOYSA-N	-2	0	184.122	1.222	50	0	in-vitro	ADAARL
O=C([O-])c1ccc(C(=O)[O-])s1	145801	169357336	/nfs/dbraw/zinc/35/73/36/169357336.db2.gz	YCGAZNXXGKTASZ-UHFFFAOYSA-N	-2	0	172.161	1.145	50	0	in-vitro	ADAARL
O=C([O-])c1ccc(C(=O)[O-])cc1	12358714	169357728	/nfs/dbraw/zinc/35/77/28/169357728.db2.gz	KKEYFWRCBNTPAC-UHFFFAOYSA-N	-2	0	166.132	1.083	50	0	endogenous,in-man	ADAARL
O=C([O-])c1ccc(C(=O)[O-])c(F)c1	74378	169357846	/nfs/dbraw/zinc/35/78/46/169357846.db2.gz	YUWKPDBHJFNMAD-UHFFFAOYSA-N	-2	0	184.122	1.222	50	0		ADAARL
O=C([O-])c1ccc(F)cc1C(=O)[O-]	1571174	169357921	/nfs/dbraw/zinc/35/79/21/169357921.db2.gz	OMCXTFVBNCFZMY-UHFFFAOYSA-N	-2	0	184.122	1.222	50	0	in-vitro	ADAARL
O=C([O-])c1ccc(F)cc1[S-]	6925784	169357934	/nfs/dbraw/zinc/35/79/34/169357934.db2.gz	CZRNYBPPRDZSEB-UHFFFAOYSA-N	-2	0	172.180	1.813	50	0	in-vitro	ADAARL
O=C([O-])c1ccc([S-])cc1	396167	169358322	/nfs/dbraw/zinc/35/83/22/169358322.db2.gz	LMJXSOYPAOSIPZ-UHFFFAOYSA-N	-2	0	154.190	1.674	50	0	in-vitro	ADAARL
O=C([O-])c1ccc([S-])cc1F	38325688	169358346	/nfs/dbraw/zinc/35/83/46/169358346.db2.gz	CBDZATKHEQYKOT-UHFFFAOYSA-N	-2	0	172.180	1.813	50	0		ADAARL
O=C([O-])c1ccc([S-])cc1O	71772965	169358382	/nfs/dbraw/zinc/35/83/82/169358382.db2.gz	MVWBXFLOUDFQLM-UHFFFAOYSA-N	-2	0	170.189	1.379	50	0		ADAARL
O=C([O-])c1ccc([S-])c(F)c1	38338532	169358387	/nfs/dbraw/zinc/35/83/87/169358387.db2.gz	YROBFVBSJCRPDE-UHFFFAOYSA-N	-2	0	172.180	1.813	50	0		ADAARL
O=C([O-])c1cccc(F)c1C(=O)[O-]	156106	169358693	/nfs/dbraw/zinc/35/86/93/169358693.db2.gz	BBCQSMSCEJBIRD-UHFFFAOYSA-N	-2	0	184.122	1.222	50	0		ADAARL
O=C([O-])c1cccc([S-])c1	396166	169358697	/nfs/dbraw/zinc/35/86/97/169358697.db2.gz	RSFDFESMVAIVKO-UHFFFAOYSA-N	-2	0	154.190	1.674	50	0	in-vitro	ADAARL
O=C([O-])c1cnc2cccc(O)c2c1	91692874	169359893	/nfs/dbraw/zinc/35/98/93/169359893.db2.gz	LJZUCCGYBXJMDF-UHFFFAOYSA-N	-2	0	189.170	1.639	50	0	in-vitro	ADAARL
O=C([O-])c1ccsc1C(=O)[O-]	4759924	169360015	/nfs/dbraw/zinc/36/00/15/169360015.db2.gz	HIHKYDVSWLFRAY-UHFFFAOYSA-N	-2	0	172.161	1.145	50	0	in-vitro	ADAARL
O=C([O-])c1cscc1C(=O)[O-]	405835	169360228	/nfs/dbraw/zinc/36/02/28/169360228.db2.gz	ZWWLLYJRPKYTDF-UHFFFAOYSA-N	-2	0	172.161	1.145	50	0	in-vitro	ADAARL
O=C([O-])c1cncc([S-])c1	14983141	169360477	/nfs/dbraw/zinc/36/04/77/169360477.db2.gz	QOXTYYLFVZPAKO-UHFFFAOYSA-N	-2	0	155.178	1.069	50	0	in-vitro	ADAARL
O=C([O-])c1csc(C(=O)[O-])c1	1627346	169360704	/nfs/dbraw/zinc/36/07/04/169360704.db2.gz	QYBBDSGVPGCWTO-UHFFFAOYSA-N	-2	0	172.161	1.145	50	0	in-vitro	ADAARL
O=C([S-])c1ccc(C(=O)[S-])cc1	394521	169361355	/nfs/dbraw/zinc/36/13/55/169361355.db2.gz	ZMOOAVPSGXARRF-UHFFFAOYSA-N	-2	0	198.268	1.827	50	0		ADAARL
Oc1csc([N-]c2nccs2)n1	5778643	169379932	/nfs/dbraw/zinc/37/99/32/169379932.db2.gz	PAMTUKFXWYOBQE-UHFFFAOYSA-N	-2	0	199.260	1.184	50	0		ADAARL
O=C([O-])c1cccc(C(=O)[O-])c1F	141849	170991308	/nfs/dbraw/zinc/99/13/08/170991308.db2.gz	DWOLBEJAJWCIGK-UHFFFAOYSA-N	-2	0	184.122	1.222	50	0	in-vitro	ADAARL
O=C([O-])CC1(C(=O)[O-])CCCCC1	337206	170994305	/nfs/dbraw/zinc/99/43/05/170994305.db2.gz	SDAXMMUAZRUWNL-UHFFFAOYSA-N	-2	0	186.207	1.496	50	0	in-vitro	ADAARL
O=C([O-])Cc1cc(F)ccc1C(=O)[O-]	1595342	170998206	/nfs/dbraw/zinc/99/82/06/170998206.db2.gz	NJRYCMRYNLWLED-UHFFFAOYSA-N	-2	0	198.149	1.151	50	0		ADAARL
O=C([O-])C(=Cc1cccs1)C(=O)[O-]	2505000	171005587	/nfs/dbraw/zinc/00/55/87/171005587.db2.gz	LILHWRNVTYSXKJ-UHFFFAOYSA-N	-2	0	198.199	1.301	50	0	in-vitro	ADAARL
O=C([O-])c1sccc1[S@@](=O)[O-]	4100647	171011125	/nfs/dbraw/zinc/01/11/25/171011125.db2.gz	FEBYSPXJXRPKMX-UHFFFAOYSA-N	-2	0	192.217	1.027	50	0		ADAARL
O=C([O-])C1(C(=O)[O-])CC2(CCC2)C1	5004316	171014524	/nfs/dbraw/zinc/01/45/24/171014524.db2.gz	OSNPFTFAUNVQMS-UHFFFAOYSA-N	-2	0	184.191	1.106	50	0		ADAARL
O=C([O-])CC/C=C/CCC(=O)[O-]	5178463	171015414	/nfs/dbraw/zinc/01/54/14/171015414.db2.gz	LQVYKEXVMZXOAH-OWOJBTEDSA-N	-2	0	172.180	1.272	50	0	in-vitro	ADAARL
O=C([O-])c1ccc2oc(=S)[n-]c2c1	5844322	171018962	/nfs/dbraw/zinc/01/89/62/171018962.db2.gz	GUGDWCNTMFYFRB-UHFFFAOYSA-N	-2	0	195.199	1.815	50	0	in-vitro	ADAARL
O=C([O-])C(Cc1ccccc1)C(=O)[O-]	6661085	171020408	/nfs/dbraw/zinc/02/04/08/171020408.db2.gz	JAEJSNFTJMYIEF-UHFFFAOYSA-N	-2	0	194.186	1.015	50	0	in-vitro	ADAARL
O=c1c2ccccc2[n-]c(=S)n1[O-]	13571074	171028244	/nfs/dbraw/zinc/02/82/44/171028244.db2.gz	GXMNHWSONIRHBD-UHFFFAOYSA-N	-2	0	194.215	1.296	50	0		ADAARL
O=C([O-])c1sccc1[S-]	20218523	171037537	/nfs/dbraw/zinc/03/75/37/171037537.db2.gz	GAJFGTARBDFRBV-UHFFFAOYSA-N	-2	0	160.219	1.735	50	0		ADAARL
COc1ccc2[nH]c(C(=O)[O-])cc2n1	30678222	171048515	/nfs/dbraw/zinc/04/85/15/171048515.db2.gz	BGRTVRRVFGHABF-UHFFFAOYSA-N	-2	0	192.174	1.270	50	0	in-vitro	ADAARL
O=C([O-])CC1=C(C(=O)[O-])CCCC1	34567987	171056466	/nfs/dbraw/zinc/05/64/66/171056466.db2.gz	PVUSUYXIVGSQHU-UHFFFAOYSA-N	-2	0	184.191	1.416	50	0		ADAARL
O=C([O-])c1nc2ccc(Cl)[n-]c-2n1	35269935	171058411	/nfs/dbraw/zinc/05/84/11/171058411.db2.gz	YNJRKEMASYTHFC-UHFFFAOYSA-N	-2	0	197.581	1.310	50	0		ADAARL
O=C([O-])Cc1c(F)cccc1C(=O)[O-]	57937731	171100618	/nfs/dbraw/zinc/10/06/18/171100618.db2.gz	VKUCYDHGDCSYMS-UHFFFAOYSA-N	-2	0	198.149	1.151	50	0		ADAARL
O=C([O-])CC1(CC(=O)[O-])CCC1	59880486	171102245	/nfs/dbraw/zinc/10/22/45/171102245.db2.gz	AONQUGXTXFELHL-UHFFFAOYSA-N	-2	0	172.180	1.106	50	0	in-vitro	ADAARL
O=C([O-])CC1CCC(C(=O)[O-])CC1	64038022	171104354	/nfs/dbraw/zinc/10/43/54/171104354.db2.gz	QGKVYFAUKUVYKF-UHFFFAOYSA-N	-2	0	186.207	1.352	50	0		ADAARL
O=C([O-])C(F)(C(=O)[O-])c1ccccc1	71769491	171108765	/nfs/dbraw/zinc/10/87/65/171108765.db2.gz	RTRWGMNNVIHPFE-UHFFFAOYSA-N	-2	0	198.149	1.021	50	0		ADAARL
[O-]C(=S)CCCC([O-])=S	98073685	171142703	/nfs/dbraw/zinc/14/27/03/171142703.db2.gz	NBORQDQSZJMXIM-UHFFFAOYSA-N	-2	0	164.251	1.928	50	0		ADAARL
O=C([O-])Cc1ccc(F)cc1C(=O)[O-]	57937729	171197155	/nfs/dbraw/zinc/19/71/55/171197155.db2.gz	FXXMBGNOEIFPTJ-UHFFFAOYSA-N	-2	0	198.149	1.151	50	0		ADAARL
CC(=O)Nc1ccc(C(=O)[O-])cc1O	1726450	171207940	/nfs/dbraw/zinc/20/79/40/171207940.db2.gz	WEMQDIKMQHBQIC-UHFFFAOYSA-N	-2	0	195.174	1.049	50	0	in-vitro	ADAARL
O=C([O-])c1cccc(C(=O)[O-])c1	3845021	171214908	/nfs/dbraw/zinc/21/49/08/171214908.db2.gz	QQVIHTHCMHWDBS-UHFFFAOYSA-N	-2	0	166.132	1.083	50	0	in-vitro	ADAARL
CC[C@@H]1C=CC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	251994210	344883235	/nfs/dbraw/zinc/88/32/35/344883235.db2.gz	KCQIAPVAICXOFL-PRJMDXOYSA-N	-2	0	198.218	1.374	50	0		ADAARL
CC(C)CC(CC(=O)[O-])CC(=O)[O-]	49588169	351547616	/nfs/dbraw/zinc/54/76/16/351547616.db2.gz	UATSLDZQNXAKMA-UHFFFAOYSA-N	-2	0	188.223	1.598	50	0	in-vitro	ADAARL
C[C@H]1C=C[C@@H](C)[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	3995305	229141153	/nfs/dbraw/zinc/14/11/53/229141153.db2.gz	CSNFONFXEJPFQA-YWIQKCBGSA-N	-2	0	198.218	1.230	50	0		ADAARL
CC(C)C[C@H](CC(=O)[O-])C(=O)[O-]	33648599	325598871	/nfs/dbraw/zinc/59/88/71/325598871.db2.gz	PIYZBBVETVKTQT-ZCFIWIBFSA-N	-2	0	174.196	1.208	50	0	in-vitro	ADAARL
O=C([O-])CC1(C(=O)[O-])CCCC1	66219	342925413	/nfs/dbraw/zinc/92/54/13/342925413.db2.gz	DJUIQOUBGNHWPP-UHFFFAOYSA-N	-2	0	172.180	1.106	50	0	in-vitro	ADAARL
CCCC(CCC)(C(=O)[O-])C(=O)[O-]	162278	342930217	/nfs/dbraw/zinc/93/02/17/342930217.db2.gz	DIRSQLKNZQKDBK-UHFFFAOYSA-N	-2	0	188.223	1.742	50	0	in-vitro	ADAARL
CC1=C(C)C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	173587	342931168	/nfs/dbraw/zinc/93/11/68/342931168.db2.gz	JCMAJASDGCVYOK-OCAPTIKFSA-N	-2	0	198.218	1.518	50	0		ADAARL
CC1=C(C)C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	173585	342931183	/nfs/dbraw/zinc/93/11/83/342931183.db2.gz	JCMAJASDGCVYOK-HTQZYQBOSA-N	-2	0	198.218	1.518	50	0		ADAARL
CC1=C(C)C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	173586	342931231	/nfs/dbraw/zinc/93/12/31/342931231.db2.gz	JCMAJASDGCVYOK-YUMQZZPRSA-N	-2	0	198.218	1.518	50	0		ADAARL
O=C([O-])CC1(CC(=O)[O-])CCCC1	249320	342931958	/nfs/dbraw/zinc/93/19/58/342931958.db2.gz	FWPVKDFOUXHOKQ-UHFFFAOYSA-N	-2	0	186.207	1.496	50	0	in-vitro	ADAARL
Cc1nc(C)c(C(=O)[O-])cc1C(=O)[O-]	265637	342932332	/nfs/dbraw/zinc/93/23/32/342932332.db2.gz	WQFXJSOUBPGBGW-UHFFFAOYSA-N	-2	0	195.174	1.095	50	0		ADAARL
O=C([O-])c1ccccc1[S-]	284503	342932825	/nfs/dbraw/zinc/93/28/25/342932825.db2.gz	NBOMNTLFRHMDEZ-UHFFFAOYSA-N	-2	0	154.190	1.674	50	0	in-man	ADAARL
Cc1cc(C(=O)[O-])cc(C)c1C(=O)[O-]	390998	342936249	/nfs/dbraw/zinc/93/62/49/342936249.db2.gz	SIQYOFNSIZEILQ-UHFFFAOYSA-N	-2	0	194.186	1.700	50	0	in-vitro	ADAARL
Cc1cc(C(=O)[O-])ccc1C(=O)[O-]	1571182	342948221	/nfs/dbraw/zinc/94/82/21/342948221.db2.gz	UFMBOFGKHIXOTA-UHFFFAOYSA-N	-2	0	180.159	1.391	50	0		ADAARL
CCCCCC(C(=O)[O-])C(=O)[O-]	1605073	342951567	/nfs/dbraw/zinc/95/15/67/342951567.db2.gz	LAWHHRXCBUNWFI-UHFFFAOYSA-N	-2	0	174.196	1.352	50	0		ADAARL
CCCCCCC(C(=O)[O-])C(=O)[O-]	1605071	342951674	/nfs/dbraw/zinc/95/16/74/342951674.db2.gz	UPFSMSDGKQSRLD-UHFFFAOYSA-N	-2	0	188.223	1.742	50	0	in-vitro	ADAARL
Cc1cc(C(=O)[O-])cc(C(=O)[O-])c1	1672687	342956406	/nfs/dbraw/zinc/95/64/06/342956406.db2.gz	PMZBHPUNQNKBOA-UHFFFAOYSA-N	-2	0	180.159	1.391	50	0	in-vitro	ADAARL
C[C@H](CC[C@@H](C)C(=O)[O-])C(=O)[O-]	1687331	342958611	/nfs/dbraw/zinc/95/86/11/342958611.db2.gz	DWOXXMGPEQVGNI-PHDIDXHHSA-N	-2	0	174.196	1.208	50	0		ADAARL
Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)[O-]	1711339	342961449	/nfs/dbraw/zinc/96/14/49/342961449.db2.gz	LGAFIBCWNKPENX-UHFFFAOYSA-N	-2	0	183.163	1.028	50	0		ADAARL
Cc1cc(C)c(C(=O)[O-])cc1C(=O)[O-]	1759739	342964122	/nfs/dbraw/zinc/96/41/22/342964122.db2.gz	HAYIPGIFANTODX-UHFFFAOYSA-N	-2	0	194.186	1.700	50	0	in-vitro	ADAARL
CCc1ccc(P(=O)([O-])[O-])cc1	1870282	342965432	/nfs/dbraw/zinc/96/54/32/342965432.db2.gz	CRPRCSYCZWFVED-UHFFFAOYSA-N	-2	0	186.147	1.052	50	0		ADAARL
CCCC[P@@](=O)([O-])CCC(=O)[O-]	2310128	342971186	/nfs/dbraw/zinc/97/11/86/342971186.db2.gz	VMVJQPWCTCGIMT-UHFFFAOYSA-N	-2	0	194.167	1.532	50	0		ADAARL
Cc1cc(C(=O)[O-])c(C)cc1C(=O)[O-]	2464506	342972215	/nfs/dbraw/zinc/97/22/15/342972215.db2.gz	FKUJGZJNDUGCFU-UHFFFAOYSA-N	-2	0	194.186	1.700	50	0		ADAARL
CC[C@H](C[C@@H](CC)C(=O)[O-])C(=O)[O-]	2529147	342974586	/nfs/dbraw/zinc/97/45/86/342974586.db2.gz	CEAKZVDHZILFGK-RNFRBKRXSA-N	-2	0	188.223	1.598	50	0		ADAARL
CCc1cnc(C(=O)[O-])c(C(=O)[O-])c1	2545270	342975654	/nfs/dbraw/zinc/97/56/54/342975654.db2.gz	MTAVBTGOXNGCJR-UHFFFAOYSA-N	-2	0	195.174	1.040	50	0		ADAARL
CCCC[C@@H](CC(=O)[O-])C(=O)[O-]	2566746	342977260	/nfs/dbraw/zinc/97/72/60/342977260.db2.gz	WOPLHDNLGYOSPG-LURJTMIESA-N	-2	0	174.196	1.352	50	0		ADAARL
CC[C@H](C(=O)[O-])[C@H](CC)C(=O)[O-]	2578809	342978382	/nfs/dbraw/zinc/97/83/82/342978382.db2.gz	KJXMXCRSMLOXBM-WDSKDSINSA-N	-2	0	174.196	1.208	50	0		ADAARL
CCCC[C@H](CC(=O)[O-])C(=O)[O-]	3198940	342982042	/nfs/dbraw/zinc/98/20/42/342982042.db2.gz	WOPLHDNLGYOSPG-ZCFIWIBFSA-N	-2	0	174.196	1.352	50	0	in-vitro	ADAARL
CC1=C[C@H](C)[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	4010785	342986701	/nfs/dbraw/zinc/98/67/01/342986701.db2.gz	ZSVDBGWHEBFPNB-BIIVOSGPSA-N	-2	0	198.218	1.374	50	0		ADAARL
CC1=C[C@H](C)[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	4010787	342986737	/nfs/dbraw/zinc/98/67/37/342986737.db2.gz	ZSVDBGWHEBFPNB-XLPZGREQSA-N	-2	0	198.218	1.374	50	0		ADAARL
CC1=C(C)CC(C(=O)[O-])=C(C(=O)[O-])C1	4085190	342986929	/nfs/dbraw/zinc/98/69/29/342986929.db2.gz	CXHFKXRCTVOEJB-UHFFFAOYSA-N	-2	0	196.202	1.582	50	0		ADAARL
C[C@]1(C(=O)[O-])CC=CC[C@H]1C(=O)[O-]	4146873	342987879	/nfs/dbraw/zinc/98/78/79/342987879.db2.gz	IIOYAXLMGNWCQN-RCOVLWMOSA-N	-2	0	184.191	1.128	50	0		ADAARL
C[C@H]1C[C@@H](C)CC(C(=O)[O-])=C1C(=O)[O-]	4582521	342993026	/nfs/dbraw/zinc/99/30/26/342993026.db2.gz	BXEHASASRLOLKY-RITPCOANSA-N	-2	0	198.218	1.518	50	0		ADAARL
C[C@H]1C=C[C@@H](C)[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	4566532	342993097	/nfs/dbraw/zinc/99/30/97/342993097.db2.gz	CSNFONFXEJPFQA-SOSBWXJGSA-N	-2	0	198.218	1.230	50	0		ADAARL
C[C@H]1CC(C(=O)[O-])=C(C(=O)[O-])[C@H](C)C1	4582523	342993156	/nfs/dbraw/zinc/99/31/56/342993156.db2.gz	BXEHASASRLOLKY-PHDIDXHHSA-N	-2	0	198.218	1.518	50	0		ADAARL
CC1=CC[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1	4728952	342994461	/nfs/dbraw/zinc/99/44/61/342994461.db2.gz	YZPUIHVHPSUCHD-NKWVEPMBSA-N	-2	0	184.191	1.128	50	0	in-vitro	ADAARL
CC1=CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	4728953	342994529	/nfs/dbraw/zinc/99/45/29/342994529.db2.gz	YZPUIHVHPSUCHD-RNFRBKRXSA-N	-2	0	184.191	1.128	50	0	in-vitro	ADAARL
CC1=CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	4728955	342994627	/nfs/dbraw/zinc/99/46/27/342994627.db2.gz	YZPUIHVHPSUCHD-RQJHMYQMSA-N	-2	0	184.191	1.128	50	0	in-vitro	ADAARL
CC[C@H](C(=O)[O-])[C@@H](CC)C(=O)[O-]	5923136	343009474	/nfs/dbraw/zinc/00/94/74/343009474.db2.gz	KJXMXCRSMLOXBM-OLQVQODUSA-N	-2	0	174.196	1.208	50	0		ADAARL
C[C@H](C(=O)[O-])c1cccc(C(=O)[O-])c1	13646261	343037034	/nfs/dbraw/zinc/03/70/34/343037034.db2.gz	RIXOZEBXQQUHQW-LURJTMIESA-N	-2	0	194.186	1.573	50	0	in-vitro	ADAARL
Cc1c([O-])c(C=O)cc(C=O)c1[O-]	30677896	343092870	/nfs/dbraw/zinc/09/28/70/343092870.db2.gz	PBDGBKWOAPXYHT-UHFFFAOYSA-N	-2	0	180.159	1.031	50	0	in-vitro	ADAARL
Cc1ccc(C(=O)[O-])cc1C(=O)[O-]	32202025	343100897	/nfs/dbraw/zinc/10/08/97/343100897.db2.gz	PNWSHHILERSSLF-UHFFFAOYSA-N	-2	0	180.159	1.391	50	0	in-vitro	ADAARL
CC[C@@H](C[C@@H](CC)C(=O)[O-])C(=O)[O-]	35874450	343140032	/nfs/dbraw/zinc/14/00/32/343140032.db2.gz	CEAKZVDHZILFGK-KNVOCYPGSA-N	-2	0	188.223	1.598	50	0		ADAARL
Cc1ccc(CC(=O)[O-])c(C(=O)[O-])c1	39251253	343208423	/nfs/dbraw/zinc/20/84/23/343208423.db2.gz	WXLGCMZUBYKXHE-UHFFFAOYSA-N	-2	0	194.186	1.320	50	0		ADAARL
Cc1cc(C(=O)[O-])c(C(=O)[O-])s1	39947449	343214478	/nfs/dbraw/zinc/21/44/78/343214478.db2.gz	QJPLLRMTCIBCFS-UHFFFAOYSA-N	-2	0	186.188	1.453	50	0	in-vitro	ADAARL
C[C@H]1C=CC[C@@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	43761955	343259335	/nfs/dbraw/zinc/25/93/35/343259335.db2.gz	TUAFRRPWYORNLJ-BYULHYEWSA-N	-2	0	198.218	1.374	50	0		ADAARL
Cc1cc(C(=O)[O-])c(O)c(C(=O)[O-])c1	44199022	343262206	/nfs/dbraw/zinc/26/22/06/343262206.db2.gz	KDXVWMYGJZDEPM-UHFFFAOYSA-N	-2	0	196.158	1.097	50	0		ADAARL
Cc1c(C(=O)[O-])cccc1C(=O)[O-]	44225133	343262541	/nfs/dbraw/zinc/26/25/41/343262541.db2.gz	AIDLAEPHWROGFI-UHFFFAOYSA-N	-2	0	180.159	1.391	50	0	in-vitro	ADAARL
Cc1cccc(C(C(=O)[O-])C(=O)[O-])c1	49807294	343276976	/nfs/dbraw/zinc/27/69/76/343276976.db2.gz	CXRZJZLXMKBNMA-UHFFFAOYSA-N	-2	0	194.186	1.248	50	0		ADAARL
C[C@]1(C(=O)[O-])CCCC=C1CC(=O)[O-]	71774086	343558199	/nfs/dbraw/zinc/55/81/99/343558199.db2.gz	UPEXMIKILZSQEV-JTQLQIEISA-N	-2	0	198.218	1.662	50	0		ADAARL
CCCC1CC(C(=O)[O-])(C(=O)[O-])C1	85393759	343643135	/nfs/dbraw/zinc/64/31/35/343643135.db2.gz	PWSKSHFYEQXIIB-UHFFFAOYSA-N	-2	0	186.207	1.352	50	0		ADAARL
C=Cc1cc(C(=O)[O-])ccc1C(=O)[O-]	90734999	343677010	/nfs/dbraw/zinc/67/70/10/343677010.db2.gz	CFCMNKJCKDXHHO-UHFFFAOYSA-N	-2	0	192.170	1.726	50	0		ADAARL
C[C@@H]1C=CC[C@@H](C(=O)[O-])[C@]1(C)C(=O)[O-]	101047897	343722359	/nfs/dbraw/zinc/72/23/59/343722359.db2.gz	TUAFRRPWYORNLJ-MATHAZKKSA-N	-2	0	198.218	1.374	50	0		ADAARL
C[C@@H]1C=CC[C@H](C(=O)[O-])[C@]1(C)C(=O)[O-]	101047899	343722365	/nfs/dbraw/zinc/72/23/65/343722365.db2.gz	TUAFRRPWYORNLJ-BRDIYROLSA-N	-2	0	198.218	1.374	50	0		ADAARL
C[C@]1(C(=O)[O-])CCC[C@@H](C(=O)[O-])C1	114319927	343762830	/nfs/dbraw/zinc/76/28/30/343762830.db2.gz	VGMTUHUUJVRBPS-MUWHJKNJSA-N	-2	0	186.207	1.352	50	0		ADAARL
C[C@]1(C(=O)[O-])CCC[C@H](C(=O)[O-])C1	114319925	343762831	/nfs/dbraw/zinc/76/28/31/343762831.db2.gz	VGMTUHUUJVRBPS-RCOVLWMOSA-N	-2	0	186.207	1.352	50	0		ADAARL
O=C([O-])c1cccc(=S)n1O	145002146	344030624	/nfs/dbraw/zinc/03/06/24/344030624.db2.gz	BNYCWOPXGQKREA-UHFFFAOYSA-N	-2	0	171.177	1.153	50	0	in-vitro	ADAARL
Cc1cc(C(=O)[O-])sc1C(=O)[O-]	203997870	344368874	/nfs/dbraw/zinc/36/88/74/344368874.db2.gz	LKJFFKJAHDRBEP-UHFFFAOYSA-N	-2	0	186.188	1.453	50	0		ADAARL
O=C([O-])[C@@]12CCC[C@@](C(=O)[O-])(CC1)C2	238652921	344817015	/nfs/dbraw/zinc/81/70/15/344817015.db2.gz	TUMOJUFCQFNRQM-AOOOYVTPSA-N	-2	0	198.218	1.496	50	0		ADAARL
CC[C@@H]1C=CC[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	251994208	344883109	/nfs/dbraw/zinc/88/31/09/344883109.db2.gz	KCQIAPVAICXOFL-CSMHCCOUSA-N	-2	0	198.218	1.374	50	0		ADAARL
O=C([O-])C(F)(C(=O)[O-])C1CCCC1	585142067	346753613	/nfs/dbraw/zinc/75/36/13/346753613.db2.gz	BLWWYORBFXZYRJ-UHFFFAOYSA-N	-2	0	190.170	1.054	50	0		ADAARL
CC(C)CCC(F)(C(=O)[O-])C(=O)[O-]	585142243	346753753	/nfs/dbraw/zinc/75/37/53/346753753.db2.gz	QZBHLYHUZYAUDZ-UHFFFAOYSA-N	-2	0	192.186	1.300	50	0		ADAARL
O=C([O-])C(F)(CC1CCC1)C(=O)[O-]	585142692	346754032	/nfs/dbraw/zinc/75/40/32/346754032.db2.gz	ZRLMBEAWPILNBE-UHFFFAOYSA-N	-2	0	190.170	1.054	50	0		ADAARL
O=C([O-])Cc1ccc(C(=O)[O-])cc1	1577162	351288532	/nfs/dbraw/zinc/28/85/32/351288532.db2.gz	DMEDOWYXHVUPMO-UHFFFAOYSA-N	-2	0	180.159	1.012	50	0	in-vitro	ADAARL
O=P([O-])([O-])c1ccc(Cl)cc1	1591865	351289138	/nfs/dbraw/zinc/28/91/38/351289138.db2.gz	MVCIBABYNNIPFI-UHFFFAOYSA-N	-2	0	192.538	1.143	50	0		ADAARL
O=S(=O)([O-])c1ccc([S-])cc1	1715697	351296823	/nfs/dbraw/zinc/29/68/23/351296823.db2.gz	ULBNVDPBWRTOPN-UHFFFAOYSA-N	-2	0	190.245	1.222	50	0	in-vitro	ADAARL
CC(C)C[C@@H](CC(=O)[O-])C(=O)[O-]	2392198	351307039	/nfs/dbraw/zinc/30/70/39/351307039.db2.gz	PIYZBBVETVKTQT-LURJTMIESA-N	-2	0	174.196	1.208	50	0	in-vitro	ADAARL
CC(C)=CCOP(=O)([O-])[O-]	2526571	351309217	/nfs/dbraw/zinc/30/92/17/351309217.db2.gz	MQCJHQBRIPSIKA-UHFFFAOYSA-N	-2	0	166.113	1.062	50	0	in-vitro	ADAARL
Cc1ccc(C)c(P(=O)([O-])[O-])c1	3091232	351315626	/nfs/dbraw/zinc/31/56/26/351315626.db2.gz	GJTJNLGUQDZCOA-UHFFFAOYSA-N	-2	0	186.147	1.106	50	0		ADAARL
Cc1ccc(P(=O)([O-])[O-])c(C)c1	3091231	351315840	/nfs/dbraw/zinc/31/58/40/351315840.db2.gz	DLXVLBCCGRQAAA-UHFFFAOYSA-N	-2	0	186.147	1.106	50	0		ADAARL
Cc1cc(C)cc(P(=O)([O-])[O-])c1	3091233	351315940	/nfs/dbraw/zinc/31/59/40/351315940.db2.gz	PXVDXSZVEZXVMG-UHFFFAOYSA-N	-2	0	186.147	1.106	50	0		ADAARL
Cc1cccc(P(=O)([O-])[O-])c1C	3091230	351316054	/nfs/dbraw/zinc/31/60/54/351316054.db2.gz	AOYVABWPDDHCDE-UHFFFAOYSA-N	-2	0	186.147	1.106	50	0		ADAARL
O=P([O-])([O-])C(F)(F)C(F)(F)F	3957751	351324067	/nfs/dbraw/zinc/32/40/67/351324067.db2.gz	XLWUDBRTNPGWDQ-UHFFFAOYSA-N	-2	0	199.999	1.319	50	0		ADAARL
O=Nc1ccc([O-])c(N=O)c1[O-]	4403025	351329062	/nfs/dbraw/zinc/32/90/62/351329062.db2.gz	IBZJGOGLCABLDJ-UHFFFAOYSA-N	-2	0	168.108	1.894	50	0		ADAARL
C[C@@H]1CC(C(=O)[O-])=C(C(=O)[O-])[C@H](C)C1	4582524	351330869	/nfs/dbraw/zinc/33/08/69/351330869.db2.gz	BXEHASASRLOLKY-NTSWFWBYSA-N	-2	0	198.218	1.518	50	0		ADAARL
C[C@@H]1CC(C(=O)[O-])=C(C(=O)[O-])[C@@H](C)C1	4582522	351331314	/nfs/dbraw/zinc/33/13/14/351331314.db2.gz	BXEHASASRLOLKY-WDSKDSINSA-N	-2	0	198.218	1.518	50	0		ADAARL
C[C@@H]1CC[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1	4787152	351333558	/nfs/dbraw/zinc/33/35/58/351333558.db2.gz	YWVFNWVZBAWOOY-DSYKOEDSSA-N	-2	0	186.207	1.208	50	0		ADAARL
C[C@@H]1CC[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	4787155	351333603	/nfs/dbraw/zinc/33/36/03/351333603.db2.gz	YWVFNWVZBAWOOY-FSDSQADBSA-N	-2	0	186.207	1.208	50	0		ADAARL
CC[C@@H](C(=O)[O-])[C@@H](CC)C(=O)[O-]	5925868	351348450	/nfs/dbraw/zinc/34/84/50/351348450.db2.gz	KJXMXCRSMLOXBM-PHDIDXHHSA-N	-2	0	174.196	1.208	50	0		ADAARL
O=Cc1cc(/C=C/C(=O)[O-])ccc1O	15217489	351378176	/nfs/dbraw/zinc/37/81/76/351378176.db2.gz	OIRQJQBTHILALM-DUXPYHPUSA-N	-2	0	192.170	1.303	50	0	biogenic	ADAARL
S=c1[n-]nc2[n-]c3ccccc3n12	18179615	351384854	/nfs/dbraw/zinc/38/48/54/351384854.db2.gz	BJNKXZQNKYMVMM-UHFFFAOYSA-N	-2	0	190.231	1.873	50	0	in-vitro	ADAARL
O=[P@@]([O-])(O)[C@@H]1C=Cc2ccccc21	19418332	351389511	/nfs/dbraw/zinc/38/95/11/351389511.db2.gz	OFFLJKPNVQXOFL-SECBINFHSA-N	-2	0	196.142	1.932	50	0		ADAARL
C[C@@H]1CC[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	19909434	351397870	/nfs/dbraw/zinc/39/78/70/351397870.db2.gz	YWVFNWVZBAWOOY-QYNIQEEDSA-N	-2	0	186.207	1.208	50	0		ADAARL
C[C@@H]1C=CC[C@@H](C(=O)[O-])[C@@]1(C)C(=O)[O-]	45070978	351541982	/nfs/dbraw/zinc/54/19/82/351541982.db2.gz	TUAFRRPWYORNLJ-FWWHASMVSA-N	-2	0	198.218	1.374	50	0		ADAARL
C[C@@]1(C(=O)[O-])CCCC=C1CC(=O)[O-]	71774087	351612706	/nfs/dbraw/zinc/61/27/06/351612706.db2.gz	UPEXMIKILZSQEV-SNVBAGLBSA-N	-2	0	198.218	1.662	50	0		ADAARL
CC(C)C[C@@H](CCC(=O)[O-])C(=O)[O-]	74278018	351620488	/nfs/dbraw/zinc/62/04/88/351620488.db2.gz	LHSAKGVBHJUEOV-SSDOTTSWSA-N	-2	0	188.223	1.598	50	0	in-vitro	ADAARL
[CH]1[CH][CH][CH][CH]1	100032775	351687538	/nfs/dbraw/zinc/68/75/38/351687538.db2.gz	HPYIUKIBUJFXII-UHFFFAOYSA-N	-5	0	65.095	1.021	50	0	investigational	ADAARL
C[C@@]1(C(=O)[O-])CCC[C@H](C(=O)[O-])C1	114319926	351723461	/nfs/dbraw/zinc/72/34/61/351723461.db2.gz	VGMTUHUUJVRBPS-IMTBSYHQSA-N	-2	0	186.207	1.352	50	0		ADAARL
O=C([O-])CCC1(CCC(=O)[O-])CC1	521398351	352162867	/nfs/dbraw/zinc/16/28/67/352162867.db2.gz	YTNFZCRMQDLXSV-UHFFFAOYSA-N	-2	0	186.207	1.496	50	0		ADAARL
Cc1nc2c([O-])cc(C(=O)[O-])cc2o1	238492693	573714687	/nfs/dbraw/zinc/71/46/87/573714687.db2.gz	NFCWPTPOMUNBPC-UHFFFAOYSA-N	-2	0	193.158	1.540	50	0		ADAARL
Nc1cc(CC(=O)[O-])ccc1[S-]	82728855	537885621	/nfs/dbraw/zinc/88/56/21/537885621.db2.gz	HFNNSVOSNGNJQH-UHFFFAOYSA-N	-2	0	183.232	1.185	50	0		ADAARL
COc1cc(C(=O)[O-])ccc1[S-]	149881974	538008846	/nfs/dbraw/zinc/00/88/46/538008846.db2.gz	ZTGIGNLFWAIHRN-UHFFFAOYSA-N	-2	0	184.216	1.682	50	0		ADAARL
O=Cc1ccc([S-])c(C(=O)[O-])c1	669372664	538442460	/nfs/dbraw/zinc/44/24/60/538442460.db2.gz	VVUPFZBZSNWFLD-UHFFFAOYSA-N	-2	0	182.200	1.486	50	0		ADAARL
O=C([O-])c1c(F)cc([S-])cc1F	669371971	538442618	/nfs/dbraw/zinc/44/26/18/538442618.db2.gz	DUEYSWZEBHSNCQ-UHFFFAOYSA-N	-2	0	190.170	1.952	50	0		ADAARL
O=C([O-])c1ncccc1[S-]	2379148	560186811	/nfs/dbraw/zinc/18/68/11/560186811.db2.gz	ZYFDNIOIEFZULT-UHFFFAOYSA-N	-2	0	155.178	1.069	50	0	in-vitro	ADAARL