smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](O)c1ccc([O-])cc1Cl	71463945	537866264	/nfs/dbraw/zinc/86/62/64/537866264.db2.gz	JNRWILIWNKRJJV-YFKPBYRVSA-N	-1	3	172.611	2.099	50	0		AEAAHM
C[C@@H](O)c1ccc([O-])cc1Cl	71463946	537868721	/nfs/dbraw/zinc/86/87/21/537868721.db2.gz	JNRWILIWNKRJJV-RXMQYKEDSA-N	-1	3	172.611	2.099	50	0		AEAAHM
Cc1ccc(-c2ccno2)c([O-])c1	82868403	537895507	/nfs/dbraw/zinc/89/55/07/537895507.db2.gz	LMZUCZAYCGCYNB-UHFFFAOYSA-N	-1	3	175.187	2.356	50	0		AEAAHM
Cc1ccc(Cl)c(C=O)c1[O-]	84058517	573753822	/nfs/dbraw/zinc/75/38/22/573753822.db2.gz	CEJGHSOYBUTMRA-UHFFFAOYSA-N	-1	3	170.595	2.167	50	0		AEAAHM
CCc1oc2ccc(F)cc2c1[O-]	113208521	574047564	/nfs/dbraw/zinc/04/75/64/574047564.db2.gz	OOVMTXNSIASOJE-QMMMGPOBSA-N	-1	3	180.178	2.179	50	0		AEAAHM
CCc1oc2c(OC)cccc2c1[O-]	113208495	574047680	/nfs/dbraw/zinc/04/76/80/574047680.db2.gz	MJVRYIDLDZOWGU-QMMMGPOBSA-N	-1	3	192.214	2.049	50	0		AEAAHM
CCc1oc2ccc(OC)cc2c1[O-]	113208514	574047787	/nfs/dbraw/zinc/04/77/87/574047787.db2.gz	UXKRTVAUPHNLHM-VIFPVBQESA-N	-1	3	192.214	2.049	50	0		AEAAHM
CCc1oc2c(F)cc(F)cc2c1[O-]	113208538	574048001	/nfs/dbraw/zinc/04/80/01/574048001.db2.gz	BUHIZQWVQHMSDS-QMMMGPOBSA-N	-1	3	198.168	2.319	50	0		AEAAHM
[O-]c1ccc(OC2CCCC2)nc1F	261493579	1169456602	/nfs/dbraw/zinc/45/66/02/1169456602.db2.gz	FBEGFSCEEPXXSV-UHFFFAOYSA-N	-1	3	197.209	2.248	50	0		AEAAHM
O=Cc1ccc2c(c1[O-])CCCC2	39387395	571926102	/nfs/dbraw/zinc/92/61/02/571926102.db2.gz	ADWNVCAUNIBNLZ-UHFFFAOYSA-N	-1	3	176.215	2.084	50	0		AEAAHM
Cc1oc2ccc(Cl)cc2c1[O-]	49850986	572822806	/nfs/dbraw/zinc/82/28/06/572822806.db2.gz	FPMXLCAGUDHBRV-YFKPBYRVSA-N	-1	3	182.606	2.304	50	0		AEAAHM
Cc1cc(C=O)c(C)c(C)c1[O-]	88120891	573069848	/nfs/dbraw/zinc/06/98/48/573069848.db2.gz	LRRULYRVDZNOOF-UHFFFAOYSA-N	-1	3	164.204	2.130	50	0		AEAAHM
CCc1oc2ccc(F)cc2c1[O-]	82759543	573175021	/nfs/dbraw/zinc/17/50/21/573175021.db2.gz	OOVMTXNSIASOJE-MRVPVSSYSA-N	-1	3	180.178	2.179	50	0		AEAAHM
CCc1oc2cc(F)cc(F)c2c1[O-]	82759590	573175128	/nfs/dbraw/zinc/17/51/28/573175128.db2.gz	SHYXFXRFOPCMBI-SSDOTTSWSA-N	-1	3	198.168	2.319	50	0		AEAAHM
CCc1oc2c(F)cc(F)cc2c1[O-]	82759550	573175646	/nfs/dbraw/zinc/17/56/46/573175646.db2.gz	BUHIZQWVQHMSDS-MRVPVSSYSA-N	-1	3	198.168	2.319	50	0		AEAAHM
CCc1oc2c(OC)cccc2c1[O-]	82759535	573176511	/nfs/dbraw/zinc/17/65/11/573176511.db2.gz	MJVRYIDLDZOWGU-MRVPVSSYSA-N	-1	3	192.214	2.049	50	0		AEAAHM
CCc1oc2c(F)c(F)ccc2c1[O-]	82759591	573176710	/nfs/dbraw/zinc/17/67/10/573176710.db2.gz	QSTJKUOMXYVZLM-SSDOTTSWSA-N	-1	3	198.168	2.319	50	0		AEAAHM
CCc1oc2c(F)ccc(F)c2c1[O-]	82759593	573177134	/nfs/dbraw/zinc/17/71/34/573177134.db2.gz	SLMBEKLCRFQGSW-SSDOTTSWSA-N	-1	3	198.168	2.319	50	0		AEAAHM
CCc1oc2ccc(OC)cc2c1[O-]	82759541	573178002	/nfs/dbraw/zinc/17/80/02/573178002.db2.gz	UXKRTVAUPHNLHM-SECBINFHSA-N	-1	3	192.214	2.049	50	0		AEAAHM
CCc1oc2c(F)cccc2c1[O-]	82759536	573178641	/nfs/dbraw/zinc/17/86/41/573178641.db2.gz	SBXYCPBWILXJRW-MRVPVSSYSA-N	-1	3	180.178	2.179	50	0		AEAAHM
CCc1oc2c(F)cccc2c1[O-]	113208499	574047113	/nfs/dbraw/zinc/04/71/13/574047113.db2.gz	SBXYCPBWILXJRW-QMMMGPOBSA-N	-1	3	180.178	2.179	50	0		AEAAHM
CCc1oc2cc(F)cc(F)c2c1[O-]	113208654	574046734	/nfs/dbraw/zinc/04/67/34/574046734.db2.gz	SHYXFXRFOPCMBI-ZETCQYMHSA-N	-1	3	198.168	2.319	50	0		AEAAHM
CCc1oc2c(F)ccc(F)c2c1[O-]	113208663	574047236	/nfs/dbraw/zinc/04/72/36/574047236.db2.gz	SLMBEKLCRFQGSW-ZETCQYMHSA-N	-1	3	198.168	2.319	50	0		AEAAHM
CCc1oc2c(F)c(F)ccc2c1[O-]	113208657	574047280	/nfs/dbraw/zinc/04/72/80/574047280.db2.gz	QSTJKUOMXYVZLM-ZETCQYMHSA-N	-1	3	198.168	2.319	50	0		AEAAHM
Cc1ccc2occ([O-])c2c1	200904853	697681522	/nfs/dbraw/zinc/68/15/22/697681522.db2.gz	QSHSWEPLQGJFBP-UHFFFAOYSA-N	-1	3	148.161	2.447	50	0		AEAAHM
CCc1nc(C2CCC2)cc(=O)[n-]1	958527591	698189821	/nfs/dbraw/zinc/18/98/21/698189821.db2.gz	AQNKHVROOKZUMW-UHFFFAOYSA-N	-1	3	178.235	2.012	50	0		AEAAHM
[O-]c1ccc(F)cc1-c1ccno1	404052	342938727	/nfs/dbraw/zinc/93/87/27/342938727.db2.gz	GMKVPJVBXXTBJG-UHFFFAOYSA-N	-1	3	179.150	2.186	50	0	in-vitro	AEAAHM
Cc1ccc(NC(=O)C(C)C)c([O-])c1	1017082	342942882	/nfs/dbraw/zinc/94/28/82/342942882.db2.gz	YBJOZVSSYBGTSP-UHFFFAOYSA-N	-1	3	193.246	2.295	50	0		AEAAHM
Cc1cccc([O-])c1Br	1662481	342955185	/nfs/dbraw/zinc/95/51/85/342955185.db2.gz	HUGNLEZLTOVJLD-UHFFFAOYSA-N	-1	3	187.036	2.463	50	0		AEAAHM
CCCOC(=O)N([O-])c1ccccc1	4800243	342995872	/nfs/dbraw/zinc/99/58/72/342995872.db2.gz	XZDZTOKUKDJYAE-UHFFFAOYSA-N	-1	3	195.218	2.429	50	0		AEAAHM
Cc1cc(Cl)c(C)c(C=O)c1[O-]	4299096	342990461	/nfs/dbraw/zinc/99/04/61/342990461.db2.gz	DIYMGLXBYXWZBA-UHFFFAOYSA-N	-1	3	184.622	2.475	50	0		AEAAHM
CC[C@H](C)OC(=O)c1ccc([O-])cc1	5651408	343005976	/nfs/dbraw/zinc/00/59/76/343005976.db2.gz	ZUOTXZHOGPQFIU-QMMMGPOBSA-N	-1	3	194.230	2.348	50	0	in-vitro	AEAAHM
Cc1ccc([O-])c2c1[C@H](C)CC2=O	9669369	343021786	/nfs/dbraw/zinc/02/17/86/343021786.db2.gz	DRHXUYFRRQUTNN-SSDOTTSWSA-N	-1	3	176.215	2.391	50	0	in-vitro	AEAAHM
Cc1cc(=O)[n-]c(C2CCCCC2)n1	16887280	343044813	/nfs/dbraw/zinc/04/48/13/343044813.db2.gz	JXTGYJYSJSRARN-UHFFFAOYSA-N	-1	3	192.262	2.126	50	0		AEAAHM
Cc1cnc2cccc([O-])c2c1	39060330	343195118	/nfs/dbraw/zinc/19/51/18/343195118.db2.gz	ITKZLNVBOAPPOI-UHFFFAOYSA-N	-1	3	159.188	2.249	50	0		AEAAHM
Cc1ccc(NC(=O)C2CC2)c([O-])c1	40161083	343215219	/nfs/dbraw/zinc/21/52/19/343215219.db2.gz	FIEZAOQZGZYEKV-UHFFFAOYSA-N	-1	3	191.230	2.049	50	0		AEAAHM
Cc1nc2cccc([O-])c2s1	45236749	343271754	/nfs/dbraw/zinc/27/17/54/343271754.db2.gz	HYCUWTFDQWDODM-UHFFFAOYSA-N	-1	3	165.217	2.310	50	0		AEAAHM
Cc1cc(C(F)(F)F)ncc1[O-]	49581959	343276170	/nfs/dbraw/zinc/27/61/70/343276170.db2.gz	PDNYSGOFXWBQKB-UHFFFAOYSA-N	-1	3	177.125	2.114	50	0		AEAAHM
CCCC[S@@](=O)c1ccc([O-])cc1	59496457	343345022	/nfs/dbraw/zinc/34/50/22/343345022.db2.gz	ZMPPKOROMAJWLI-ZDUSSCGKSA-N	-1	3	198.287	2.300	50	0		AEAAHM
CC(C)Oc1ccc(F)c([O-])c1	95710711	343685986	/nfs/dbraw/zinc/68/59/86/343685986.db2.gz	IGAFZKVUAHEQDV-UHFFFAOYSA-N	-1	3	170.183	2.319	50	0		AEAAHM
CC(C)Oc1cccc([O-])c1F	95710830	343685993	/nfs/dbraw/zinc/68/59/93/343685993.db2.gz	VGNOPHLKWJDJMC-UHFFFAOYSA-N	-1	3	170.183	2.319	50	0		AEAAHM
CC(=O)CCc1ccc([O-])c(F)c1	39168598	166245104	/nfs/dbraw/zinc/24/51/04/166245104.db2.gz	QVMDFUMFKKJMDW-UHFFFAOYSA-N	-1	3	182.194	2.053	50	0		AEAAHM
CC(=O)Nc1ccc(Cl)cc1[O-]	5160810	166284529	/nfs/dbraw/zinc/28/45/29/166284529.db2.gz	DCKCNXPTCOPTIJ-UHFFFAOYSA-N	-1	3	185.610	2.004	50	0		AEAAHM
CC(=O)c1c([O-])c2ccccc2n1C	6857172	166313088	/nfs/dbraw/zinc/31/30/88/166313088.db2.gz	SCANRIWJROTDDZ-UHFFFAOYSA-N	-1	3	189.214	2.087	50	0		AEAAHM
CC(=O)c1c(C)cc([O-])cc1C	4831746	166313717	/nfs/dbraw/zinc/31/37/17/166313717.db2.gz	IRGVMVPBEQQZEQ-UHFFFAOYSA-N	-1	3	164.204	2.212	50	0	in-vitro	AEAAHM
CC(=O)c1cc(C)c([O-])c(C)c1	1555297	166315598	/nfs/dbraw/zinc/31/55/98/166315598.db2.gz	MUWPKXVVEOGKNO-UHFFFAOYSA-N	-1	3	164.204	2.212	50	0		AEAAHM
CC(=O)c1cc(C(C)C)c([O-])cc1O	66324905	166315692	/nfs/dbraw/zinc/31/56/92/166315692.db2.gz	YFIAXNACMLJXRX-UHFFFAOYSA-N	-1	3	194.230	2.424	50	0	in-vitro	AEAAHM
CC(=O)c1c([O-])cccc1Cl	158038	166316682	/nfs/dbraw/zinc/31/66/82/166316682.db2.gz	RUSSVKYJPIADHS-UHFFFAOYSA-N	-1	3	170.595	2.248	50	0	in-vitro	AEAAHM
CC(=O)c1cc(C)c([O-])cc1C	1702331	166317820	/nfs/dbraw/zinc/31/78/20/166317820.db2.gz	MHQHNHNWOMRDKM-UHFFFAOYSA-N	-1	3	164.204	2.212	50	0		AEAAHM
CC(=O)c1cc(F)c(Cl)cc1[O-]	34123366	166318706	/nfs/dbraw/zinc/31/87/06/166318706.db2.gz	NEWKAXPVJZLECS-UHFFFAOYSA-N	-1	3	188.585	2.387	50	0		AEAAHM
CC(=O)c1cc([O-])ccc1Cl	39233488	166319208	/nfs/dbraw/zinc/31/92/08/166319208.db2.gz	YJNYFHXIRJVPGM-UHFFFAOYSA-N	-1	3	170.595	2.248	50	0	in-vitro	AEAAHM
CC(=O)c1cc(Cl)ccc1[O-]	153099	166319622	/nfs/dbraw/zinc/31/96/22/166319622.db2.gz	XTGCUDZCCIRWHL-UHFFFAOYSA-N	-1	3	170.595	2.248	50	0	in-vitro	AEAAHM
CC(=O)c1ccc([O-])c(C)c1C	39647906	166324395	/nfs/dbraw/zinc/32/43/95/166324395.db2.gz	JCDLXVCLDCNQGT-UHFFFAOYSA-N	-1	3	164.204	2.212	50	0		AEAAHM
CC(=O)c1ccc(Cl)cc1[O-]	730507	166325324	/nfs/dbraw/zinc/32/53/24/166325324.db2.gz	QCVSDCHNBNFJDQ-UHFFFAOYSA-N	-1	3	170.595	2.248	50	0	in-vitro	AEAAHM
CC(=O)c1nc2cc(Cl)ccc2[n-]1	14987642	166333592	/nfs/dbraw/zinc/33/35/92/166333592.db2.gz	WKFDOUULOOHNCG-UHFFFAOYSA-N	-1	3	194.621	2.419	50	0	in-vitro	AEAAHM
CC(C)(C)C(=O)Nc1ccccc1[O-]	11639033	166346809	/nfs/dbraw/zinc/34/68/09/166346809.db2.gz	IYRMWCQUDZNAAY-UHFFFAOYSA-N	-1	3	193.246	2.377	50	0		AEAAHM
CC(C)(C)CC(=O)[N-]OC1CCCC1	74581407	166347404	/nfs/dbraw/zinc/34/74/04/166347404.db2.gz	DFXUJFYLVUXQIA-UHFFFAOYSA-N	-1	3	199.294	2.413	50	0		AEAAHM
CC(C)(C)OC(=O)c1ccc([O-])cc1	5353709	166370512	/nfs/dbraw/zinc/37/05/12/166370512.db2.gz	WHWMOMRHHQLBQQ-UHFFFAOYSA-N	-1	3	194.230	2.348	50	0	in-vitro	AEAAHM
CC(C)(C)n1[n-]c(=O)c2ccccc21	67341853	166388783	/nfs/dbraw/zinc/38/87/83/166388783.db2.gz	NKFKRFNLZCQINV-UHFFFAOYSA-N	-1	3	190.246	2.085	50	0		AEAAHM
CC(C)Oc1cc([O-])c(F)cc1F	261494026	166560710	/nfs/dbraw/zinc/56/07/10/166560710.db2.gz	ODEBNJWCDCYEDI-UHFFFAOYSA-N	-1	3	188.173	2.458	50	0		AEAAHM
CCCO[N-]C(=O)Nc1ccccc1	5469213	167014780	/nfs/dbraw/zinc/01/47/80/167014780.db2.gz	KMKLUORRTVNZQI-UHFFFAOYSA-N	-1	3	194.234	2.150	50	0		AEAAHM
CCCOc1c(F)ccc([O-])c1F	261493994	167016951	/nfs/dbraw/zinc/01/69/51/167016951.db2.gz	NKPSOMWAHSQETB-UHFFFAOYSA-N	-1	3	188.173	2.459	50	0		AEAAHM
CCCOc1c(F)cc([O-])cc1F	261494188	167017028	/nfs/dbraw/zinc/01/70/28/167017028.db2.gz	RPSWOVPFQJKBTA-UHFFFAOYSA-N	-1	3	188.173	2.459	50	0		AEAAHM
CCCOc1cc([O-])c(F)cc1F	261494508	167018119	/nfs/dbraw/zinc/01/81/19/167018119.db2.gz	ZLZJTMWETCFQBY-UHFFFAOYSA-N	-1	3	188.173	2.459	50	0		AEAAHM
CCCOc1ccc(F)c([O-])c1	261494532	167019434	/nfs/dbraw/zinc/01/94/34/167019434.db2.gz	ZVAHBBIYXDRNTP-UHFFFAOYSA-N	-1	3	170.183	2.320	50	0		AEAAHM
CCCOc1ccc([O-])c(F)c1F	21985200	167019889	/nfs/dbraw/zinc/01/98/89/167019889.db2.gz	XEPZDQDZRNREGA-UHFFFAOYSA-N	-1	3	188.173	2.459	50	0		AEAAHM
CCCOc1ncc([O-])cc1Cl	261493800	167020827	/nfs/dbraw/zinc/02/08/27/167020827.db2.gz	JPOVIMFLLXWPFS-UHFFFAOYSA-N	-1	3	187.626	2.229	50	0		AEAAHM
CCCOc1cccc([O-])c1F	261493559	167020996	/nfs/dbraw/zinc/02/09/96/167020996.db2.gz	DNGSMZOJOOOLMV-UHFFFAOYSA-N	-1	3	170.183	2.320	50	0		AEAAHM
CCCOc1ncc(Cl)cc1[O-]	261493610	167021814	/nfs/dbraw/zinc/02/18/14/167021814.db2.gz	FURIIYCOSGKSMN-UHFFFAOYSA-N	-1	3	187.626	2.229	50	0		AEAAHM
CCCc1cc(C(=O)OC)ccc1[O-]	2563751	167098872	/nfs/dbraw/zinc/09/88/72/167098872.db2.gz	BBGUEJVSGMTLIT-UHFFFAOYSA-N	-1	3	194.230	2.131	50	0	in-vitro	AEAAHM
CCCc1c([O-])ccc(C(C)=O)c1O	157838	167100180	/nfs/dbraw/zinc/10/01/80/167100180.db2.gz	QGGRBWUQXAFYEC-UHFFFAOYSA-N	-1	3	194.230	2.253	50	0		AEAAHM
CCCc1cc(C(C)=O)c(O)cc1[O-]	157780	167101095	/nfs/dbraw/zinc/10/10/95/167101095.db2.gz	QROITNMNXAFHSU-UHFFFAOYSA-N	-1	3	194.230	2.253	50	0		AEAAHM
CCCc1ccc([O-])c(C=O)c1	39277427	167102999	/nfs/dbraw/zinc/10/29/99/167102999.db2.gz	CECMKFMRWXFCND-UHFFFAOYSA-N	-1	3	164.204	2.157	50	0		AEAAHM
CCN(CC)c1ccc(C=O)c([O-])c1	225875	167174214	/nfs/dbraw/zinc/17/42/14/167174214.db2.gz	XFVZSRRZZNLWBW-UHFFFAOYSA-N	-1	3	193.246	2.051	50	0	in-vitro	AEAAHM
CCCc1cccc(C=O)c1[O-]	34268664	167106505	/nfs/dbraw/zinc/10/65/05/167106505.db2.gz	BXHJYWXFFYWVIB-UHFFFAOYSA-N	-1	3	164.204	2.157	50	0		AEAAHM
CCOC(=O)N([O-])c1ccccc1	400486	167339616	/nfs/dbraw/zinc/33/96/16/167339616.db2.gz	DXDDOFMELPWPMI-UHFFFAOYSA-N	-1	3	181.191	2.039	50	0		AEAAHM
CCOC(=O)c1c(C)cc([O-])cc1C	4823158	167366860	/nfs/dbraw/zinc/36/68/60/167366860.db2.gz	QNDFTFMMXSXAHT-UHFFFAOYSA-N	-1	3	194.230	2.186	50	0		AEAAHM
CCOC(=O)c1cc2oc(C)cc2[n-]1	5066231	167368103	/nfs/dbraw/zinc/36/81/03/167368103.db2.gz	GDOXDFUPXCOUGX-UHFFFAOYSA-N	-1	3	193.202	2.246	50	0		AEAAHM
CCOC(=O)c1cc2sccc2[n-]1	169822	167368448	/nfs/dbraw/zinc/36/84/48/167368448.db2.gz	BLUDZFMRKHHPGZ-UHFFFAOYSA-N	-1	3	195.243	2.406	50	0	in-vitro	AEAAHM
CCOC(=O)c1cc2ccsc2[n-]1	5066619	167369276	/nfs/dbraw/zinc/36/92/76/167369276.db2.gz	KRPJGLCVEYTVBW-UHFFFAOYSA-N	-1	3	195.243	2.406	50	0		AEAAHM
CCO[N-]C(=O)CCC1CCCCC1	40049094	167398577	/nfs/dbraw/zinc/39/85/77/167398577.db2.gz	IWSFAOIGDNXKGU-UHFFFAOYSA-N	-1	3	199.294	2.415	50	0		AEAAHM
CCO[N-]C(=O)Nc1ccccc1C	2699762	167399716	/nfs/dbraw/zinc/39/97/16/167399716.db2.gz	MSKRXKQLNUBMIY-UHFFFAOYSA-N	-1	3	194.234	2.068	50	0		AEAAHM
COC(=O)c1cc(Cl)c(Cl)[n-]1	35940121	168129586	/nfs/dbraw/zinc/12/95/86/168129586.db2.gz	QDFVSOPGBXZRSC-UHFFFAOYSA-N	-1	3	194.017	2.108	50	0		AEAAHM
COC(=O)c1cc2ccsc2[n-]1	4277371	168129883	/nfs/dbraw/zinc/12/98/83/168129883.db2.gz	YBIAQTPXONLBJG-UHFFFAOYSA-N	-1	3	181.216	2.016	50	0	in-vitro	AEAAHM
COC(=O)c1cc2sccc2[n-]1	3030919	168130203	/nfs/dbraw/zinc/13/02/03/168130203.db2.gz	SBBZXGMGOKVVOB-UHFFFAOYSA-N	-1	3	181.216	2.016	50	0	in-vitro	AEAAHM
COC(=O)c1cc2sc(C)cc2[n-]1	5135175	168131050	/nfs/dbraw/zinc/13/10/50/168131050.db2.gz	AGEYHRRXKZBQTG-UHFFFAOYSA-N	-1	3	195.243	2.324	50	0		AEAAHM
COC(=O)c1ccc([O-])c(C(C)C)c1	34133826	168132003	/nfs/dbraw/zinc/13/20/03/168132003.db2.gz	DHFMWYPCXCGJLR-UHFFFAOYSA-N	-1	3	194.230	2.302	50	0		AEAAHM
COCc1ccc([O-])c2ncccc12	60166	168194271	/nfs/dbraw/zinc/19/42/71/168194271.db2.gz	YNADRYIGLPRUCC-UHFFFAOYSA-N	-1	3	189.214	2.087	50	0	biogenic	AEAAHM
CO[N-]C(=O)CCCC1CCCCC1	58392277	168202030	/nfs/dbraw/zinc/20/20/30/168202030.db2.gz	VJZJGYLQLLNDDF-UHFFFAOYSA-N	-1	3	199.294	2.415	50	0		AEAAHM
COc1c(C(=O)[O-])oc2ccccc12	32917253	168224249	/nfs/dbraw/zinc/22/42/49/168224249.db2.gz	MZOCFIBSONGMJF-UHFFFAOYSA-N	-1	3	192.170	2.140	50	0	in-vitro	AEAAHM
COc1c(F)cc([O-])cc1Cl	38529646	168224854	/nfs/dbraw/zinc/22/48/54/168224854.db2.gz	GHNZALBLIAFCPB-UHFFFAOYSA-N	-1	3	176.574	2.193	50	0		AEAAHM
COc1c([O-])cc(F)cc1Cl	212681097	168227209	/nfs/dbraw/zinc/22/72/09/168227209.db2.gz	YKPHKCUHBFQMOX-UHFFFAOYSA-N	-1	3	176.574	2.193	50	0		AEAAHM
COc1cc([O-])cc(Cl)c1	2242684	168238134	/nfs/dbraw/zinc/23/81/34/168238134.db2.gz	LZVYZZFCAMPFOQ-UHFFFAOYSA-N	-1	3	158.584	2.054	50	0	in-vitro	AEAAHM
COc1ccc(C(F)(F)F)c([O-])c1	34768518	168245803	/nfs/dbraw/zinc/24/58/03/168245803.db2.gz	RRHXUHOVPBIAOU-UHFFFAOYSA-N	-1	3	192.136	2.420	50	0	in-vitro	AEAAHM
COc1cccc(Cl)c1[O-]	6019116	168269746	/nfs/dbraw/zinc/26/97/46/168269746.db2.gz	TZALXFCHDRHZMO-UHFFFAOYSA-N	-1	3	158.584	2.054	50	0	in-vitro	AEAAHM
COc1cccc([O-])c1Cl	16082594	168270350	/nfs/dbraw/zinc/27/03/50/168270350.db2.gz	QGLVWTFUWVTDEQ-UHFFFAOYSA-N	-1	3	158.584	2.054	50	0	in-vitro	AEAAHM
CSC(=S)[N-]c1ccc(C)cn1	71773243	168296113	/nfs/dbraw/zinc/29/61/13/168296113.db2.gz	VKESHVNEQXAWHN-UHFFFAOYSA-N	-1	3	198.316	2.450	50	0		AEAAHM
CSC(=S)[N-]c1ccccn1	33842135	168296876	/nfs/dbraw/zinc/29/68/76/168296876.db2.gz	NVNNBNRPKLNWDJ-UHFFFAOYSA-N	-1	3	184.289	2.141	50	0		AEAAHM
CSC(=S)[N-]c1nccs1	36644060	168297190	/nfs/dbraw/zinc/29/71/90/168297190.db2.gz	IDAJAWGEQARRLS-UHFFFAOYSA-N	-1	3	190.318	2.203	50	0		AEAAHM
CSc1ccc([O-])cc1F	91365484	168310641	/nfs/dbraw/zinc/31/06/41/168310641.db2.gz	IPRZAHZGIBFUIV-UHFFFAOYSA-N	-1	3	158.197	2.253	50	0		AEAAHM
CSc1ccc(F)cc1[O-]	90411459	168310683	/nfs/dbraw/zinc/31/06/83/168310683.db2.gz	GYQUASVOVJQPTC-UHFFFAOYSA-N	-1	3	158.197	2.253	50	0	in-vitro	AEAAHM
Cc1cc(Cl)cc(C=O)c1[O-]	152727	168760134	/nfs/dbraw/zinc/76/01/34/168760134.db2.gz	NSKZAOKQZDLHGO-UHFFFAOYSA-N	-1	3	170.595	2.167	50	0	in-vitro	AEAAHM
Clc1cc2n[n-]nc2cc1Cl	4878159	169022173	/nfs/dbraw/zinc/02/21/73/169022173.db2.gz	HHEBHJLYNLALHM-UHFFFAOYSA-N	-1	3	188.017	2.265	50	0	in-vitro	AEAAHM
FC(F)c1cc(C(F)F)[n-]n1	2559437	169074905	/nfs/dbraw/zinc/07/49/05/169074905.db2.gz	YYPFZXBEOCAFDL-UHFFFAOYSA-N	-1	3	168.093	2.285	50	0	in-vitro	AEAAHM
Fc1c[n-]c2nc(=S)sc-2c1	65337177	169088990	/nfs/dbraw/zinc/08/89/90/169088990.db2.gz	PCACCCUIOYFAHP-UHFFFAOYSA-N	-1	3	186.236	2.119	50	0	in-vitro	AEAAHM
N=Cc1cc(Cl)ccc1[O-]	4550397	169145359	/nfs/dbraw/zinc/14/53/59/169145359.db2.gz	QPSBONMVNZJUMM-UHFFFAOYSA-N	-1	3	155.584	2.043	50	0		AEAAHM
NN=c1[n-]c(-c2cccs2)cs1	4293992	169239180	/nfs/dbraw/zinc/23/91/80/169239180.db2.gz	QYFFQQHJTLJVGU-UHFFFAOYSA-N	-1	3	197.288	2.157	50	0		AEAAHM
Nc1cc(Cl)c([O-])cc1Cl	22114241	169285176	/nfs/dbraw/zinc/28/51/76/169285176.db2.gz	RVLKXVCJBJCTCE-UHFFFAOYSA-N	-1	3	178.018	2.281	50	0	in-vitro	AEAAHM
Nc1cc(F)cc(C(F)(F)F)c1[O-]	169801813	169285739	/nfs/dbraw/zinc/28/57/39/169285739.db2.gz	FFOJSDCZHCYINM-UHFFFAOYSA-N	-1	3	195.115	2.132	50	0		AEAAHM
Nc1cc(Cl)c2cccnc2c1[O-]	1598070	169285763	/nfs/dbraw/zinc/28/57/63/169285763.db2.gz	MAHRZBYJYLDQAY-UHFFFAOYSA-N	-1	3	194.621	2.176	50	0		AEAAHM
Nc1cc(Cl)cc(Cl)c1[O-]	152735	169286028	/nfs/dbraw/zinc/28/60/28/169286028.db2.gz	WASQBNCGNUTVNI-UHFFFAOYSA-N	-1	3	178.018	2.281	50	0	in-vitro	AEAAHM
Nc1cc2ccccc2[n-]c1=S	33753463	169288580	/nfs/dbraw/zinc/28/85/80/169288580.db2.gz	WPFIJUWKLJCQOO-UHFFFAOYSA-N	-1	3	176.244	2.480	50	0		AEAAHM
Nc1ccc([O-])c(Cl)c1Cl	44831185	169292473	/nfs/dbraw/zinc/29/24/73/169292473.db2.gz	OQHWFUQNSLMSBG-UHFFFAOYSA-N	-1	3	178.018	2.281	50	0		AEAAHM
[O-]/N=c1\ccccc2ccccc12	43761627	169315263	/nfs/dbraw/zinc/31/52/63/169315263.db2.gz	AVABBJLEGRLLRP-VAWYXSNFSA-N	-1	3	171.199	2.130	50	0		AEAAHM
O=C(Nc1ccccc1[O-])C1CCC1	363729	169333705	/nfs/dbraw/zinc/33/37/05/169333705.db2.gz	ZIOFZOGDWUYFKH-UHFFFAOYSA-N	-1	3	191.230	2.131	50	0		AEAAHM
O=C(c1cc(F)ccc1[O-])C1CC1	41201144	169363230	/nfs/dbraw/zinc/36/32/30/169363230.db2.gz	COVQDULZWHJRBK-UHFFFAOYSA-N	-1	3	180.178	2.124	50	0		AEAAHM
O=C1C=C([O-])[C@H](c2ccccc2)CC1	101174129	169375439	/nfs/dbraw/zinc/37/54/39/169375439.db2.gz	PZLUHOIVGBWDBW-NSHDSACASA-N	-1	3	188.226	2.092	50	0		AEAAHM
O=C1CCc2c(Cl)ccc([O-])c21	39318112	169376220	/nfs/dbraw/zinc/37/62/20/169376220.db2.gz	YVNMNVRDMWVUNR-UHFFFAOYSA-N	-1	3	182.606	2.175	50	0		AEAAHM
O=C1C=C([O-])[C@@H](c2ccccc2)CC1	101174127	169376814	/nfs/dbraw/zinc/37/68/14/169376814.db2.gz	PZLUHOIVGBWDBW-LLVKDONJSA-N	-1	3	188.226	2.092	50	0		AEAAHM
[O-]c1coc2c1ccc1ccccc12	1382849	169379672	/nfs/dbraw/zinc/37/96/72/169379672.db2.gz	DHQCVZQASJMVEQ-UHFFFAOYSA-N	-1	3	184.194	2.415	50	0		AEAAHM
[O-]c1coc2ccc3ccccc3c12	1382841	169379968	/nfs/dbraw/zinc/37/99/68/169379968.db2.gz	IONYAPWXJUCNPR-UHFFFAOYSA-N	-1	3	184.194	2.415	50	0		AEAAHM
O=Cc1cc([O-])cc2ccccc12	39426980	169403431	/nfs/dbraw/zinc/40/34/31/169403431.db2.gz	PLCQXZXTFCITAJ-UHFFFAOYSA-N	-1	3	172.183	2.358	50	0		AEAAHM
[O-]c1cccc2occc12	14982888	169459320	/nfs/dbraw/zinc/45/93/20/169459320.db2.gz	CFBCZETZIPZOGW-UHFFFAOYSA-N	-1	3	134.134	2.138	50	0	in-vitro	AEAAHM
[O-]c1cnccc1-c1ccccc1	14982984	169460585	/nfs/dbraw/zinc/46/05/85/169460585.db2.gz	SSLNVXAJNXCTNE-UHFFFAOYSA-N	-1	3	171.199	2.454	50	0	in-vitro	AEAAHM
[S-]c1c[nH]c2ccccc12	2040477	171004229	/nfs/dbraw/zinc/00/42/29/171004229.db2.gz	LYFRUBQVZGVXPR-UHFFFAOYSA-N	-1	3	149.218	2.457	50	0	in-vitro	AEAAHM
[O-]c1ccc(Br)c(F)c1	2510139	171006143	/nfs/dbraw/zinc/00/61/43/171006143.db2.gz	MRQYTJXVULSNIS-UHFFFAOYSA-N	-1	3	190.999	2.294	50	0	in-vitro	AEAAHM
[O-]c1ccc(F)c(Br)c1	2580752	171008390	/nfs/dbraw/zinc/00/83/90/171008390.db2.gz	QWTULQLVGNZMLF-UHFFFAOYSA-N	-1	3	190.999	2.294	50	0	in-vitro	AEAAHM
CCCCc1c(C)[nH]c(=S)[n-]c1=O	5176310	171015765	/nfs/dbraw/zinc/01/57/65/171015765.db2.gz	CTHUKFGHEPDDJE-UHFFFAOYSA-N	-1	3	198.291	2.084	50	0	in-vitro	AEAAHM
[O-]c1ccc(OC(F)(F)F)c(F)c1	12359205	171025755	/nfs/dbraw/zinc/02/57/55/171025755.db2.gz	UTFSPWRTXCDUIJ-UHFFFAOYSA-N	-1	3	196.099	2.430	50	0	in-vitro	AEAAHM
COc1ccc2c(=S)[n-]cnc2c1	15780608	171029973	/nfs/dbraw/zinc/02/99/73/171029973.db2.gz	LOZCQPRGAVRJND-UHFFFAOYSA-N	-1	3	192.243	2.301	50	0		AEAAHM
S=C1Cc2ccccc2[N-]1	18032180	171032547	/nfs/dbraw/zinc/03/25/47/171032547.db2.gz	FVRYCPZDHKLBNR-UHFFFAOYSA-N	-1	3	149.218	2.457	50	0		AEAAHM
O=c1[n-]c(Cl)nc2cc(F)ccc12	26899541	171045534	/nfs/dbraw/zinc/04/55/34/171045534.db2.gz	YRUBIFAMCRFPPC-UHFFFAOYSA-N	-1	3	198.584	2.128	50	0		AEAAHM
O=c1[n-]c(Cl)nc2ccc(F)cc12	26899537	171045868	/nfs/dbraw/zinc/04/58/68/171045868.db2.gz	CBHYEOLZQCLMSY-UHFFFAOYSA-N	-1	3	198.584	2.128	50	0	in-vitro	AEAAHM
Clc1n[n-]c(-c2ccccc2)n1	31775880	171049697	/nfs/dbraw/zinc/04/96/97/171049697.db2.gz	WUGMRLNXPOGSCB-UHFFFAOYSA-N	-1	3	179.610	2.125	50	0		AEAAHM
CC(C)c1cccc(C=O)c1[O-]	34370948	171055234	/nfs/dbraw/zinc/05/52/34/171055234.db2.gz	ORJQGHNTYRXBJF-UHFFFAOYSA-N	-1	3	164.204	2.328	50	0		AEAAHM
[O-]c1ccc(O)cc1C(F)(F)F	38266010	171068379	/nfs/dbraw/zinc/06/83/79/171068379.db2.gz	GTXDKCFFLZJGRZ-UHFFFAOYSA-N	-1	3	178.109	2.117	50	0		AEAAHM
CC(=O)Nc1cc([O-])ccc1Cl	39125877	171075934	/nfs/dbraw/zinc/07/59/34/171075934.db2.gz	ZYMWANUPUWNVLW-UHFFFAOYSA-N	-1	3	185.610	2.004	50	0		AEAAHM
O=C1C=C([O-])CC(c2ccsc2)C1	40448138	171081007	/nfs/dbraw/zinc/08/10/07/171081007.db2.gz	GQCRDWBATGBOFK-UHFFFAOYSA-N	-1	3	194.255	2.154	50	0	in-vitro	AEAAHM
[O-]c1cc(C(F)F)ccc1F	47203423	171093114	/nfs/dbraw/zinc/09/31/14/171093114.db2.gz	CZVMRFKYUKEENO-UHFFFAOYSA-N	-1	3	162.110	2.469	50	0		AEAAHM
[O-]c1ccc(C(F)F)c(F)c1	47203411	171093218	/nfs/dbraw/zinc/09/32/18/171093218.db2.gz	UHFHUBQYFKTHTM-UHFFFAOYSA-N	-1	3	162.110	2.469	50	0		AEAAHM
[O-]c1ccc(F)cc1C(F)F	47203425	171093293	/nfs/dbraw/zinc/09/32/93/171093293.db2.gz	RZROIDZMOBRNND-UHFFFAOYSA-N	-1	3	162.110	2.469	50	0		AEAAHM
[O-]c1ccc(C(F)F)cc1F	47203418	171093298	/nfs/dbraw/zinc/09/32/98/171093298.db2.gz	BOZBIFOQKVCDME-UHFFFAOYSA-N	-1	3	162.110	2.469	50	0		AEAAHM
[O-]c1cccc(C(F)F)c1F	47203409	171093335	/nfs/dbraw/zinc/09/33/35/171093335.db2.gz	DDLGUENLHHMXQO-UHFFFAOYSA-N	-1	3	162.110	2.469	50	0	in-vitro	AEAAHM
S=c1ccc(-c2ccco2)n[n-]1	61966052	171102688	/nfs/dbraw/zinc/10/26/88/171102688.db2.gz	VIGVITNPONEVLD-UHFFFAOYSA-N	-1	3	178.216	2.025	50	0		AEAAHM
[O-]c1ccc(CN2CCCC2)cc1F	66347576	171105281	/nfs/dbraw/zinc/10/52/81/171105281.db2.gz	LMSWEQHZZAVVHG-UHFFFAOYSA-N	-1	3	195.237	2.127	50	0		AEAAHM
[O-]c1cccc(OC(F)(F)F)c1F	72190245	171109083	/nfs/dbraw/zinc/10/90/83/171109083.db2.gz	KMWGGTMNTDIDSL-UHFFFAOYSA-N	-1	3	196.099	2.430	50	0		AEAAHM
Nc1ccc(Cl)c(Cl)c1[O-]	75568114	171113994	/nfs/dbraw/zinc/11/39/94/171113994.db2.gz	LBKNLCXXJZQFHU-UHFFFAOYSA-N	-1	3	178.018	2.281	50	0		AEAAHM
O=c1ccc(Cl)c(C(F)(F)F)[n-]1	95761986	171139189	/nfs/dbraw/zinc/13/91/89/171139189.db2.gz	KYZQVVDYMFKTCD-UHFFFAOYSA-N	-1	3	197.543	2.459	50	0		AEAAHM
COc1ccc([O-])c(C(F)(F)F)c1	95775657	171139923	/nfs/dbraw/zinc/13/99/23/171139923.db2.gz	ONAJNOMTBUFPRY-UHFFFAOYSA-N	-1	3	192.136	2.420	50	0	in-vitro	AEAAHM
O=C1C=C([O-])CC(c2ccccc2)C1	100003919	171143164	/nfs/dbraw/zinc/14/31/64/171143164.db2.gz	UPPYKNLSSLIIAZ-UHFFFAOYSA-N	-1	3	188.226	2.092	50	0	in-vitro	AEAAHM
[O-]c1ccc(Cl)cc1-c1cc[nH]n1	91684260	171196882	/nfs/dbraw/zinc/19/68/82/171196882.db2.gz	DMGLUMYOLOAXJY-UHFFFAOYSA-N	-1	3	194.621	2.436	50	0	in-vitro	AEAAHM
CC(C)CC(=O)C=C([O-])C(F)(F)F	100045096	207354831	/nfs/dbraw/zinc/35/48/31/207354831.db2.gz	XWBVTGFPQXBNOZ-UHFFFAOYSA-N	-1	3	196.168	2.123	50	0		AEAAHM
CC(C)CC([O-])=CC(=O)C(F)(F)F	100045096	207354834	/nfs/dbraw/zinc/35/48/34/207354834.db2.gz	XWBVTGFPQXBNOZ-UHFFFAOYSA-N	-1	3	196.168	2.123	50	0		AEAAHM
COCCc1ccc([O-])c(Cl)c1	96373608	325613225	/nfs/dbraw/zinc/61/32/25/325613225.db2.gz	GRXITKOCHGVOMH-UHFFFAOYSA-N	-1	3	186.638	2.235	50	0	in-vitro	AEAAHM
O=Cc1cc2c([O-])cccc2s1	257843181	325637475	/nfs/dbraw/zinc/63/74/75/325637475.db2.gz	CLRDIASMKZHZLW-UHFFFAOYSA-N	-1	3	178.212	2.419	50	0		AEAAHM
[O-]c1ccc(Cl)cc1	1885	342923653	/nfs/dbraw/zinc/92/36/53/342923653.db2.gz	WXNZTHHGJRFXKQ-UHFFFAOYSA-N	-1	3	128.558	2.046	50	0	world	AEAAHM
Cc1cc(=O)oc2c(C)c([O-])ccc12	33985	342924475	/nfs/dbraw/zinc/92/44/75/342924475.db2.gz	MVMMGVPSTRNMSV-UHFFFAOYSA-N	-1	3	190.198	2.115	50	0	biogenic,in-vitro	AEAAHM
CC(C)ON=C([O-])Nc1ccccc1	40159	342924930	/nfs/dbraw/zinc/92/49/30/342924930.db2.gz	YZSSNQLXRDWIPF-UHFFFAOYSA-N	-1	3	194.234	2.148	50	0		AEAAHM
CC(C)O[N-]C(=O)Nc1ccccc1	40159	342924931	/nfs/dbraw/zinc/92/49/31/342924931.db2.gz	YZSSNQLXRDWIPF-UHFFFAOYSA-N	-1	3	194.234	2.148	50	0		AEAAHM
Cc1ccc([O-])c(Br)c1	164920	342930364	/nfs/dbraw/zinc/93/03/64/342930364.db2.gz	MTIDYGLTAOZOGU-UHFFFAOYSA-N	-1	3	187.036	2.463	50	0		AEAAHM
[O-]c1ccc(F)c(Cl)c1	164535	342930461	/nfs/dbraw/zinc/93/04/61/342930461.db2.gz	ZQXLIXHVJVAPLW-UHFFFAOYSA-N	-1	3	146.548	2.185	50	0		AEAAHM
Cc1cccc(Cl)c1[O-]	164375	342930575	/nfs/dbraw/zinc/93/05/75/342930575.db2.gz	YPNZJHFXFVLXSE-UHFFFAOYSA-N	-1	3	142.585	2.354	50	0		AEAAHM
CCCC(=O)Nc1ccccc1[O-]	362087	342934842	/nfs/dbraw/zinc/93/48/42/342934842.db2.gz	KIUGSVWAFHJWDU-UHFFFAOYSA-N	-1	3	179.219	2.131	50	0		AEAAHM
CC[C@H](C)C(=O)Nc1ccccc1[O-]	365260	342935299	/nfs/dbraw/zinc/93/52/99/342935299.db2.gz	NMFURBJQFYOIKX-QMMMGPOBSA-N	-1	3	193.246	2.377	50	0		AEAAHM
Cc1ccc(Cl)c([O-])c1	388375	342935622	/nfs/dbraw/zinc/93/56/22/342935622.db2.gz	SMFHPCZZAAMJJO-UHFFFAOYSA-N	-1	3	142.585	2.354	50	0		AEAAHM
[O-]c1cccc(Br)c1	388034	342935717	/nfs/dbraw/zinc/93/57/17/342935717.db2.gz	MNOJRWOWILAHAV-UHFFFAOYSA-N	-1	3	173.009	2.155	50	0	in-vitro	AEAAHM
COc1ccc([O-])c(Cl)c1	395589	342937468	/nfs/dbraw/zinc/93/74/68/342937468.db2.gz	GNVRRKLFFYSLGT-UHFFFAOYSA-N	-1	3	158.584	2.054	50	0	in-vitro	AEAAHM
CC(=O)Nc1cc(Cl)c(C)cc1[O-]	395024	342937510	/nfs/dbraw/zinc/93/75/10/342937510.db2.gz	NOTGPOHVOYWBLO-UHFFFAOYSA-N	-1	3	199.637	2.312	50	0	in-vitro	AEAAHM
CCC(=O)Nc1cc(Cl)ccc1[O-]	397860	342937895	/nfs/dbraw/zinc/93/78/95/342937895.db2.gz	CHOXUMJKBVUGOM-UHFFFAOYSA-N	-1	3	199.637	2.394	50	0		AEAAHM
[O-]c1cccc(Cl)c1	404329	342938539	/nfs/dbraw/zinc/93/85/39/342938539.db2.gz	HORNXRXVQWOLPJ-UHFFFAOYSA-N	-1	3	128.558	2.046	50	0	in-vivo	AEAAHM
[O-]c1ccc(Cl)c(F)c1	409351	342939273	/nfs/dbraw/zinc/93/92/73/342939273.db2.gz	XLHYAEBESNFTCA-UHFFFAOYSA-N	-1	3	146.548	2.185	50	0	in-vitro	AEAAHM
Cc1ccc([O-])c(Cl)c1	409223	342939343	/nfs/dbraw/zinc/93/93/43/342939343.db2.gz	AQJFATAFTQCRGC-UHFFFAOYSA-N	-1	3	142.585	2.354	50	0	in-vitro	AEAAHM
CCC(=O)Nc1ccc(C)cc1[O-]	1017099	342942799	/nfs/dbraw/zinc/94/27/99/342942799.db2.gz	VFXXPGGIPBIYCC-UHFFFAOYSA-N	-1	3	179.219	2.049	50	0		AEAAHM
CCCC(=O)Nc1ccc(C)cc1[O-]	1017176	342942816	/nfs/dbraw/zinc/94/28/16/342942816.db2.gz	AKXXWOQIECWIEH-UHFFFAOYSA-N	-1	3	193.246	2.439	50	0		AEAAHM
[O-]c1ccc(F)c2cccnc12	1385182	342944464	/nfs/dbraw/zinc/94/44/64/342944464.db2.gz	YHXLEKUJMPEQAJ-UHFFFAOYSA-N	-1	3	163.151	2.080	50	0	in-vitro	AEAAHM
CCCCOC(=O)c1ccc([O-])cc1	1586769	342949567	/nfs/dbraw/zinc/94/95/67/342949567.db2.gz	QFOHBWFCKVYLES-UHFFFAOYSA-N	-1	3	194.230	2.349	50	0	endogenous,in-man	AEAAHM
CC(=O)Nc1cc(Cl)ccc1[O-]	1628257	342952952	/nfs/dbraw/zinc/95/29/52/342952952.db2.gz	HGDAFIJKXCFHPG-UHFFFAOYSA-N	-1	3	185.610	2.004	50	0	in-vitro	AEAAHM
Cc1cc([O-])c(Cl)cc1O	1651913	342954496	/nfs/dbraw/zinc/95/44/96/342954496.db2.gz	LZHKJAPIYWJZKF-UHFFFAOYSA-N	-1	3	158.584	2.060	50	0		AEAAHM
CCC(=O)c1ccc([O-])c(C)c1	1758837	342964104	/nfs/dbraw/zinc/96/41/04/342964104.db2.gz	ADTNKEULTSFHKS-UHFFFAOYSA-N	-1	3	164.204	2.293	50	0		AEAAHM
Cc1cccc([O-])c1Cl	1999368	342965892	/nfs/dbraw/zinc/96/58/92/342965892.db2.gz	HKHXLHGVIHQKMK-UHFFFAOYSA-N	-1	3	142.585	2.354	50	0		AEAAHM
Cc1cc([O-])cc(Cl)c1	2039642	342968647	/nfs/dbraw/zinc/96/86/47/342968647.db2.gz	QXHZLCYUCTZZNL-UHFFFAOYSA-N	-1	3	142.585	2.354	50	0	in-vitro	AEAAHM
CCC(=O)c1cc(F)ccc1[O-]	2559137	342976479	/nfs/dbraw/zinc/97/64/79/342976479.db2.gz	OLVYYKLFIUGMCW-UHFFFAOYSA-N	-1	3	168.167	2.124	50	0	in-vitro	AEAAHM
C[C@H]1CC(=O)c2c([O-])ccc(F)c21	4218512	342989084	/nfs/dbraw/zinc/98/90/84/342989084.db2.gz	APMLKHHZAUIDJJ-YFKPBYRVSA-N	-1	3	180.178	2.221	50	0	in-vitro	AEAAHM
CC(C)c1ccc([O-])c(C=O)c1	4290793	342990053	/nfs/dbraw/zinc/99/00/53/342990053.db2.gz	OUAWQHGDAGFMAW-UHFFFAOYSA-N	-1	3	164.204	2.328	50	0	in-vitro	AEAAHM
Cc1cc([O-])ccc1N=O	4579004	342993025	/nfs/dbraw/zinc/99/30/25/342993025.db2.gz	XGCZABZDVJOWTL-UHFFFAOYSA-N	-1	3	137.138	2.099	50	0	in-vitro	AEAAHM
Cc1cc(=S)n(-c2ccccc2)[n-]1	5612146	343005886	/nfs/dbraw/zinc/00/58/86/343005886.db2.gz	DRHCBNWNYXWHNN-UHFFFAOYSA-N	-1	3	190.271	2.469	50	0		AEAAHM
CC1(C)CC(=O)c2c([O-])cccc2O1	5705802	343006644	/nfs/dbraw/zinc/00/66/44/343006644.db2.gz	POORELMNAOVPQN-UHFFFAOYSA-N	-1	3	192.214	2.136	50	0	in-vitro	AEAAHM
Cc1cccc(-c2nc(Cl)n[n-]2)c1	5730721	343007255	/nfs/dbraw/zinc/00/72/55/343007255.db2.gz	OVSPADLAHPZZCP-UHFFFAOYSA-N	-1	3	193.637	2.434	50	0		AEAAHM
Cc1cc(O)cc([O-])c1Cl	5724881	343007264	/nfs/dbraw/zinc/00/72/64/343007264.db2.gz	VYGLBTZLOQTMBG-UHFFFAOYSA-N	-1	3	158.584	2.060	50	0		AEAAHM
CN(C)Cc1ccc([O-])c(Cl)c1	6226481	343013130	/nfs/dbraw/zinc/01/31/30/343013130.db2.gz	RQTXMJKREXXVNP-UHFFFAOYSA-N	-1	3	185.654	2.107	50	0	in-vitro	AEAAHM
Cc1ccc([O-])c2c1[C@@H](C)CC2=O	12504990	343031371	/nfs/dbraw/zinc/03/13/71/343031371.db2.gz	DRHXUYFRRQUTNN-ZETCQYMHSA-N	-1	3	176.215	2.391	50	0	in-vitro	AEAAHM
CC(C)c1ccc(C=O)c([O-])c1	13589376	343036968	/nfs/dbraw/zinc/03/69/68/343036968.db2.gz	NSLDZVUVKUIYNL-UHFFFAOYSA-N	-1	3	164.204	2.328	50	0	in-vitro	AEAAHM
Cc1cc(N=O)ccc1[O-]	14590511	343039143	/nfs/dbraw/zinc/03/91/43/343039143.db2.gz	PMTVEXBJLIRTEJ-UHFFFAOYSA-N	-1	3	137.138	2.099	50	0		AEAAHM
Cc1cc(N=O)c(C)cc1[O-]	15119508	343041309	/nfs/dbraw/zinc/04/13/09/343041309.db2.gz	QYWLKBSOXZNRBF-UHFFFAOYSA-N	-1	3	151.165	2.407	50	0		AEAAHM
Cc1c([O-])ccc(N=O)c1C	15119507	343041516	/nfs/dbraw/zinc/04/15/16/343041516.db2.gz	MHURFZVFYYDDNL-UHFFFAOYSA-N	-1	3	151.165	2.407	50	0		AEAAHM
Cc1cc(C)c2c([O-])coc2c1C	16268826	343043674	/nfs/dbraw/zinc/04/36/74/343043674.db2.gz	YXXBQQCBCCHYCD-UHFFFAOYSA-N	-1	3	176.215	2.187	50	0		AEAAHM
Cc1ccc2nc(Cl)[n-]c(=O)c2c1	26899555	343090661	/nfs/dbraw/zinc/09/06/61/343090661.db2.gz	DBWWLIVMTPOJSB-UHFFFAOYSA-N	-1	3	194.621	2.297	50	0		AEAAHM
Cc1cc(Cl)cc2c([O-])coc12	35652481	343135574	/nfs/dbraw/zinc/13/55/74/343135574.db2.gz	DLGZIURWRJSTCJ-UHFFFAOYSA-N	-1	3	182.606	2.224	50	0	in-vitro	AEAAHM
CC(C)c1cc(=O)[n-]c(C(C)C)n1	36755235	343149036	/nfs/dbraw/zinc/14/90/36/343149036.db2.gz	RPMYUIAYOQWISA-UHFFFAOYSA-N	-1	3	180.251	2.017	50	0		AEAAHM
CC(C)c1cc(=O)[n-]c(C(C)(C)C)n1	36755215	343149054	/nfs/dbraw/zinc/14/90/54/343149054.db2.gz	SHAUXULMHMNNNU-UHFFFAOYSA-N	-1	3	194.278	2.191	50	0	in-vitro	AEAAHM
Cc1cccc(Br)c1[O-]	38234713	343185893	/nfs/dbraw/zinc/18/58/93/343185893.db2.gz	YXZPTVOCJLCMRO-UHFFFAOYSA-N	-1	3	187.036	2.463	50	0	in-vitro	AEAAHM
Cc1ccc2c([O-])cccc2n1	38363000	343187946	/nfs/dbraw/zinc/18/79/46/343187946.db2.gz	SCDOECQNQZPWAJ-UHFFFAOYSA-N	-1	3	159.188	2.249	50	0		AEAAHM
[O-]c1ccc2c(c1F)CCCC2	39127900	343203126	/nfs/dbraw/zinc/20/31/26/343203126.db2.gz	WYKAQAIVGBXRFH-UHFFFAOYSA-N	-1	3	166.195	2.410	50	0		AEAAHM
CCC(=O)c1ccc(F)cc1[O-]	39168305	343205145	/nfs/dbraw/zinc/20/51/45/343205145.db2.gz	GFYDYQHYABTTSZ-UHFFFAOYSA-N	-1	3	168.167	2.124	50	0	in-vitro	AEAAHM
Cc1cc([O-])cc(Br)c1	39258949	343208718	/nfs/dbraw/zinc/20/87/18/343208718.db2.gz	OTUYBYTUBWJBLO-UHFFFAOYSA-N	-1	3	187.036	2.463	50	0		AEAAHM
CCC(=O)c1cccc(F)c1[O-]	41168158	343230959	/nfs/dbraw/zinc/23/09/59/343230959.db2.gz	YLYSQFQRSDBFLG-UHFFFAOYSA-N	-1	3	168.167	2.124	50	0	in-vitro	AEAAHM
Cc1cc(C(=O)C2CC2)ccc1[O-]	41199474	343231358	/nfs/dbraw/zinc/23/13/58/343231358.db2.gz	BBIQUPXOGLYBNL-UHFFFAOYSA-N	-1	3	176.215	2.293	50	0		AEAAHM
Cc1cc(C)c2c([O-])c(C)oc2c1	43633051	343257094	/nfs/dbraw/zinc/25/70/94/343257094.db2.gz	ZYZXYQDSXSMWPA-QMMMGPOBSA-N	-1	3	176.215	2.267	50	0		AEAAHM
CCc1ccc2oc(C)c([O-])c2c1	43633187	343257261	/nfs/dbraw/zinc/25/72/61/343257261.db2.gz	DSUSWQZEBCCCHW-SSDOTTSWSA-N	-1	3	176.215	2.213	50	0		AEAAHM
Cc1oc2c(C)ccc(C)c2c1[O-]	43633098	343257359	/nfs/dbraw/zinc/25/73/59/343257359.db2.gz	HOMWSLZUFDFFQR-MRVPVSSYSA-N	-1	3	176.215	2.267	50	0		AEAAHM
Cc1cc(C)c2oc(C)c([O-])c2c1	43633209	343257407	/nfs/dbraw/zinc/25/74/07/343257407.db2.gz	GXMKKWHWGDCHSC-MRVPVSSYSA-N	-1	3	176.215	2.267	50	0		AEAAHM
Cc1nc2c([O-])cccc2s1	45237021	343271784	/nfs/dbraw/zinc/27/17/84/343271784.db2.gz	VMCGTNGBEAOSOJ-UHFFFAOYSA-N	-1	3	165.217	2.310	50	0		AEAAHM
Cc1cc(Cl)c2occ([O-])c2c1	54348716	343321802	/nfs/dbraw/zinc/32/18/02/343321802.db2.gz	TTWBRSXCYFWVFJ-UHFFFAOYSA-N	-1	3	182.606	2.224	50	0		AEAAHM
CCCC(=O)[N-]OCc1ccccc1	58369220	343339802	/nfs/dbraw/zinc/33/98/02/343339802.db2.gz	CZRZGHLNUUOGNL-UHFFFAOYSA-N	-1	3	193.246	2.035	50	0		AEAAHM
CCCC[S@](=O)c1ccc([O-])cc1	59496458	343345078	/nfs/dbraw/zinc/34/50/78/343345078.db2.gz	ZMPPKOROMAJWLI-CYBMUJFWSA-N	-1	3	198.287	2.300	50	0		AEAAHM
Cc1c([O-])ccc2c1CCCC2=O	59698862	343347123	/nfs/dbraw/zinc/34/71/23/343347123.db2.gz	WBJBMZIBUAYYPG-UHFFFAOYSA-N	-1	3	176.215	2.220	50	0		AEAAHM
CCc1ccc(F)c([O-])c1	60248651	343352125	/nfs/dbraw/zinc/35/21/25/343352125.db2.gz	MHGSGAMJZBVTNG-UHFFFAOYSA-N	-1	3	140.157	2.094	50	0		AEAAHM
Cc1ccccc1-c1nc(Cl)n[n-]1	72323993	343569203	/nfs/dbraw/zinc/56/92/03/343569203.db2.gz	MGKKFFQSTHXYFW-UHFFFAOYSA-N	-1	3	193.637	2.434	50	0		AEAAHM
CCCCSc1ncc([O-])cn1	75576679	343577904	/nfs/dbraw/zinc/57/79/04/343577904.db2.gz	WIORWEDVSJSVEU-UHFFFAOYSA-N	-1	3	184.264	2.074	50	0		AEAAHM
CC(C)c1[n-]c(=O)nc2ccccc12	81139307	343593081	/nfs/dbraw/zinc/59/30/81/343593081.db2.gz	FMQSSEQZAJCYGS-UHFFFAOYSA-N	-1	3	188.230	2.047	50	0		AEAAHM
CCc1ccc([O-])cc1F	95080316	343679727	/nfs/dbraw/zinc/67/97/27/343679727.db2.gz	HENXIBUREFLBNQ-UHFFFAOYSA-N	-1	3	140.157	2.094	50	0	in-vitro	AEAAHM
Cc1cc(-c2cc(F)ccc2[O-])n[nH]1	86037066	343649193	/nfs/dbraw/zinc/64/91/93/343649193.db2.gz	BTJPITVNLRCLRT-UHFFFAOYSA-N	-1	3	192.193	2.230	50	0		AEAAHM
Cc1c(Cl)ccc([O-])c1F	90413793	343675654	/nfs/dbraw/zinc/67/56/54/343675654.db2.gz	JJGRYIOEURYVRJ-UHFFFAOYSA-N	-1	3	160.575	2.493	50	0		AEAAHM
CC(C)Oc1ccc([O-])c(F)c1	95710737	343686135	/nfs/dbraw/zinc/68/61/35/343686135.db2.gz	MAWJWIPLKBOZIB-UHFFFAOYSA-N	-1	3	170.183	2.319	50	0		AEAAHM
CC(C)Oc1cc([O-])cc(F)c1	95710633	343686149	/nfs/dbraw/zinc/68/61/49/343686149.db2.gz	HLORQZNRGKAHTB-UHFFFAOYSA-N	-1	3	170.183	2.319	50	0		AEAAHM
CC(C)Oc1ncc([O-])cc1Cl	97758475	343703671	/nfs/dbraw/zinc/70/36/71/343703671.db2.gz	FVIXXCVQJCFIJC-UHFFFAOYSA-N	-1	3	187.626	2.228	50	0		AEAAHM
O=C1C=C([O-])CC(c2cccs2)C1	100014299	343708742	/nfs/dbraw/zinc/70/87/42/343708742.db2.gz	GABNRVGIJFLKAW-UHFFFAOYSA-N	-1	3	194.255	2.154	50	0		AEAAHM
CC(C)(C)C(=O)C=C([O-])C(F)(F)F	100016224	343708774	/nfs/dbraw/zinc/70/87/74/343708774.db2.gz	BVPKYBMUQDZTJH-UHFFFAOYSA-N	-1	3	196.168	2.123	50	0		AEAAHM
CC(C)(C)C([O-])=CC(=O)C(F)(F)F	100016224	343708776	/nfs/dbraw/zinc/70/87/76/343708776.db2.gz	BVPKYBMUQDZTJH-UHFFFAOYSA-N	-1	3	196.168	2.123	50	0		AEAAHM
Cc1cc([O-])cc(C)c1N=O	100072446	343710446	/nfs/dbraw/zinc/71/04/46/343710446.db2.gz	ZVUJMNCTXGSXSQ-UHFFFAOYSA-N	-1	3	151.165	2.407	50	0	in-vitro	AEAAHM
CCc1ccc2oc(C)c([O-])c2c1	105738303	343736870	/nfs/dbraw/zinc/73/68/70/343736870.db2.gz	DSUSWQZEBCCCHW-ZETCQYMHSA-N	-1	3	176.215	2.213	50	0		AEAAHM
Cc1oc2c(C)ccc(C)c2c1[O-]	105738224	343737112	/nfs/dbraw/zinc/73/71/12/343737112.db2.gz	HOMWSLZUFDFFQR-QMMMGPOBSA-N	-1	3	176.215	2.267	50	0		AEAAHM
Cc1cc(C)c2c([O-])c(C)oc2c1	105738193	343737156	/nfs/dbraw/zinc/73/71/56/343737156.db2.gz	ZYZXYQDSXSMWPA-MRVPVSSYSA-N	-1	3	176.215	2.267	50	0		AEAAHM
Cc1cc(C)c2oc(C)c([O-])c2c1	105738321	343737235	/nfs/dbraw/zinc/73/72/35/343737235.db2.gz	GXMKKWHWGDCHSC-QMMMGPOBSA-N	-1	3	176.215	2.267	50	0		AEAAHM
[O-]c1cc(Cl)c(Cl)cc1CO	117478506	343772556	/nfs/dbraw/zinc/77/25/56/343772556.db2.gz	RAAPICGPSWVAPY-UHFFFAOYSA-N	-1	3	193.029	2.191	50	0	in-vitro	AEAAHM
CC(=O)c1ccc([O-])c2c1CCC2	141707509	344007922	/nfs/dbraw/zinc/00/79/22/344007922.db2.gz	PFTUFNNONHACBX-UHFFFAOYSA-N	-1	3	176.215	2.084	50	0		AEAAHM
CCCCOc1ccc([O-])c(C=O)c1	143057530	344016789	/nfs/dbraw/zinc/01/67/89/344016789.db2.gz	UGOPHUXHAJHSOP-UHFFFAOYSA-N	-1	3	194.230	2.384	50	0		AEAAHM
[O-]c1c(F)cccc1OC(F)(F)F	166110484	344274939	/nfs/dbraw/zinc/27/49/39/344274939.db2.gz	OENLDLKWOLIXAM-UHFFFAOYSA-N	-1	3	196.099	2.430	50	0		AEAAHM
CCOc1cc([O-])cc(Cl)c1	201334667	344365273	/nfs/dbraw/zinc/36/52/73/344365273.db2.gz	ZWMOVIBRNVOAAU-UHFFFAOYSA-N	-1	3	172.611	2.444	50	0		AEAAHM
COc1ccc(C(F)F)c([O-])c1	212572201	344380369	/nfs/dbraw/zinc/38/03/69/344380369.db2.gz	XXELPFCLRPIGCA-UHFFFAOYSA-N	-1	3	174.146	2.338	50	0		AEAAHM
CC(C)Oc1c(F)ccc([O-])c1F	261493707	344956266	/nfs/dbraw/zinc/95/62/66/344956266.db2.gz	HRMFGRPAIVGMLP-UHFFFAOYSA-N	-1	3	188.173	2.458	50	0		AEAAHM
CC(C)Oc1c(F)cc([O-])cc1F	261494235	344956269	/nfs/dbraw/zinc/95/62/69/344956269.db2.gz	SJFKXPQZEZMCIU-UHFFFAOYSA-N	-1	3	188.173	2.458	50	0		AEAAHM
CC(C)Oc1ncc(Cl)cc1[O-]	261493516	344956400	/nfs/dbraw/zinc/95/64/00/344956400.db2.gz	CPHAJYZBZKKYKP-UHFFFAOYSA-N	-1	3	187.626	2.228	50	0	in-vitro	AEAAHM
CCCCOc1ccc([O-])c(F)n1	261493624	344956417	/nfs/dbraw/zinc/95/64/17/344956417.db2.gz	GBNNVUUWJFFFBX-UHFFFAOYSA-N	-1	3	185.198	2.105	50	0		AEAAHM
CC(C)Sc1ccc([O-])cn1	261493430	344956444	/nfs/dbraw/zinc/95/64/44/344956444.db2.gz	AVQRJZTYJNISIJ-UHFFFAOYSA-N	-1	3	169.249	2.288	50	0		AEAAHM
CC(C)Oc1ccc([O-])c(F)c1F	261494333	344956498	/nfs/dbraw/zinc/95/64/98/344956498.db2.gz	VDWAMKTZLMDGDV-UHFFFAOYSA-N	-1	3	188.173	2.458	50	0		AEAAHM
Cc1cc([O-])c(F)cc1Cl	307166836	345859017	/nfs/dbraw/zinc/85/90/17/345859017.db2.gz	QCNVUJFQFFZMLN-UHFFFAOYSA-N	-1	3	160.575	2.493	50	0		AEAAHM
CC(=O)c1cccc2ncc([O-])cc12	584907078	346752978	/nfs/dbraw/zinc/75/29/78/346752978.db2.gz	ROHHKNIPMITETN-UHFFFAOYSA-N	-1	3	187.198	2.143	50	0		AEAAHM
Nc1cc([O-])c2ccsc2c1	601014766	346919293	/nfs/dbraw/zinc/91/92/93/346919293.db2.gz	DBDRPDMGMJCVDW-UHFFFAOYSA-N	-1	3	165.217	2.189	50	0		AEAAHM
O=Cc1c([O-])ccc2ccccc12	157162	351271668	/nfs/dbraw/zinc/27/16/68/351271668.db2.gz	NTCCNERMXRIPTR-UHFFFAOYSA-N	-1	3	172.183	2.358	50	0	in-vitro	AEAAHM
[O-]c1ccccc1C(F)(F)F	164884	351272265	/nfs/dbraw/zinc/27/22/65/351272265.db2.gz	ZOQOPXVJANRGJZ-UHFFFAOYSA-N	-1	3	162.110	2.411	50	0	in-vitro	AEAAHM
CC(C)COC(=O)c1ccc([O-])cc1	225900	351274399	/nfs/dbraw/zinc/27/43/99/351274399.db2.gz	XPJVKCRENWUEJH-UHFFFAOYSA-N	-1	3	194.230	2.205	50	0	biogenic,in-vitro	AEAAHM
CC(C)c1cn2cccc([O-])c2n1	337796	351276129	/nfs/dbraw/zinc/27/61/29/351276129.db2.gz	XXTKYABHCAKLFJ-UHFFFAOYSA-N	-1	3	176.219	2.163	50	0		AEAAHM
[O-]c1ccccc1Br	388200	351277003	/nfs/dbraw/zinc/27/70/03/351277003.db2.gz	VADKRMSMGWJZCF-UHFFFAOYSA-N	-1	3	173.009	2.155	50	0	endogenous,in-man	AEAAHM
CC[C@@H](C)C(=O)Nc1ccccc1[O-]	365259	351277146	/nfs/dbraw/zinc/27/71/46/351277146.db2.gz	NMFURBJQFYOIKX-MRVPVSSYSA-N	-1	3	193.246	2.377	50	0		AEAAHM
O=Cc1ccc2ccccc2c1[O-]	967822	351283079	/nfs/dbraw/zinc/28/30/79/351283079.db2.gz	OITQDWKMIPXGFL-UHFFFAOYSA-N	-1	3	172.183	2.358	50	0	in-vitro	AEAAHM
[O-]c1cccc2scnc12	1595533	351289066	/nfs/dbraw/zinc/28/90/66/351289066.db2.gz	NZFKDDMHHUEVPI-UHFFFAOYSA-N	-1	3	151.190	2.002	50	0	in-vitro	AEAAHM
S=c1cnc2ccccc2[n-]1	1670005	351292286	/nfs/dbraw/zinc/29/22/86/351292286.db2.gz	INQXGZFDGDSRIF-UHFFFAOYSA-N	-1	3	162.217	2.292	50	0	in-vitro	AEAAHM
O=Cc1cc2ccccc2cc1[O-]	1763323	351299511	/nfs/dbraw/zinc/29/95/11/351299511.db2.gz	QCUNDLUTTXSPFM-UHFFFAOYSA-N	-1	3	172.183	2.358	50	0	in-vitro	AEAAHM
[O-]c1cccc2ccoc12	2510646	351308003	/nfs/dbraw/zinc/30/80/03/351308003.db2.gz	WXVRAHOQLYAQCR-UHFFFAOYSA-N	-1	3	134.134	2.138	50	0		AEAAHM
[O-]c1cc(OC(F)(F)F)ccc1F	2527816	351308959	/nfs/dbraw/zinc/30/89/59/351308959.db2.gz	MKRRYWGEQVWJCA-UHFFFAOYSA-N	-1	3	196.099	2.430	50	0	in-vitro	AEAAHM
CC[C@@H](C)OC(=O)c1ccc([O-])cc1	2527897	351309463	/nfs/dbraw/zinc/30/94/63/351309463.db2.gz	ZUOTXZHOGPQFIU-MRVPVSSYSA-N	-1	3	194.230	2.348	50	0	in-vitro	AEAAHM
[O-]c1ccccc1-c1ccon1	2527146	351309541	/nfs/dbraw/zinc/30/95/41/351309541.db2.gz	PFNKRICCWLHZFV-UHFFFAOYSA-N	-1	3	161.160	2.047	50	0	in-vitro	AEAAHM
CCO[N-]C(=O)Nc1ccc(C)cc1	2699764	351314135	/nfs/dbraw/zinc/31/41/35/351314135.db2.gz	RNQXNXOLWBSVHK-UHFFFAOYSA-N	-1	3	194.234	2.068	50	0		AEAAHM
Cc1cc([O-])c(C=O)c(C)c1Cl	3079609	351315656	/nfs/dbraw/zinc/31/56/56/351315656.db2.gz	NXNLQPJNVDGFOE-UHFFFAOYSA-N	-1	3	184.622	2.475	50	0	in-vitro	AEAAHM
C[C@@H]1CC(=O)c2c([O-])ccc(F)c21	4218511	351325733	/nfs/dbraw/zinc/32/57/33/351325733.db2.gz	APMLKHHZAUIDJJ-RXMQYKEDSA-N	-1	3	180.178	2.221	50	0	in-vitro	AEAAHM
O=Nc1ccc([O-])c2ncccc12	4272040	351326456	/nfs/dbraw/zinc/32/64/56/351326456.db2.gz	RZWRYPGAUIOOMK-UHFFFAOYSA-N	-1	3	174.159	2.338	50	0	in-vitro	AEAAHM
c1ccc2cc3n[n-]nc3cc2c1	5117569	351338846	/nfs/dbraw/zinc/33/88/46/351338846.db2.gz	NSFXVRRBGNORBD-UHFFFAOYSA-N	-1	3	169.187	2.111	50	0	in-vitro	AEAAHM
S=c1[n-]cnc2ccccc12	11804408	351361206	/nfs/dbraw/zinc/36/12/06/351361206.db2.gz	TWWNPUZQYVWXJY-UHFFFAOYSA-N	-1	3	162.217	2.292	50	0	in-vitro	AEAAHM
CC(C)CC(=O)Nc1ccccc1[O-]	11638526	351361306	/nfs/dbraw/zinc/36/13/06/351361306.db2.gz	IJYHTECSBSZZSU-UHFFFAOYSA-N	-1	3	193.246	2.377	50	0		AEAAHM
S=c1[n-]c(C=Cc2ccco2)n[nH]1	12505288	351366065	/nfs/dbraw/zinc/36/60/65/351366065.db2.gz	PXNVBQRVGJNMSA-ONEGZZNKSA-N	-1	3	193.231	2.231	50	0		AEAAHM
O=c1cc(Cl)[n-]c(Cl)c1	15767192	351378653	/nfs/dbraw/zinc/37/86/53/351378653.db2.gz	OSNKDCCXTYRUGA-UHFFFAOYSA-N	-1	3	163.991	2.094	50	0	in-vitro	AEAAHM
CCOc1ccc([O-])c(F)c1F	21985202	351410333	/nfs/dbraw/zinc/41/03/33/351410333.db2.gz	PKIYFPSPIFCDDB-UHFFFAOYSA-N	-1	3	174.146	2.069	50	0		AEAAHM
S=C1CCc2ccccc2[N-]1	33754031	351432355	/nfs/dbraw/zinc/43/23/55/351432355.db2.gz	UMHLZGJTGWFCGD-UHFFFAOYSA-N	-1	3	163.245	2.372	50	0		AEAAHM
[O-]c1ccccc1-c1ccccn1	34408245	351439866	/nfs/dbraw/zinc/43/98/66/351439866.db2.gz	HPDNGBIRSIWOST-UHFFFAOYSA-N	-1	3	171.199	2.454	50	0	in-vitro	AEAAHM
O=Cc1cc(C(F)(F)F)ccc1[O-]	34573412	351443717	/nfs/dbraw/zinc/44/37/17/351443717.db2.gz	BXQPCQLNANMZFL-UHFFFAOYSA-N	-1	3	190.120	2.224	50	0	in-vitro	AEAAHM
O=Cc1c([O-])cccc1C(F)(F)F	38325133	351481484	/nfs/dbraw/zinc/48/14/84/351481484.db2.gz	DHBICWJRPNXPHO-UHFFFAOYSA-N	-1	3	190.120	2.224	50	0		AEAAHM
CCOc1c(F)ccc([O-])c1F	38529946	351481994	/nfs/dbraw/zinc/48/19/94/351481994.db2.gz	CCNBSCYSXFZNAU-UHFFFAOYSA-N	-1	3	174.146	2.069	50	0		AEAAHM
CCOc1c([O-])cc(F)cc1F	38529925	351482125	/nfs/dbraw/zinc/48/21/25/351482125.db2.gz	UHFIZGSKMAHTAJ-UHFFFAOYSA-N	-1	3	174.146	2.069	50	0		AEAAHM
CCOc1c(F)cc([O-])cc1F	38529888	351482416	/nfs/dbraw/zinc/48/24/16/351482416.db2.gz	MRARGBDWPXWTCL-UHFFFAOYSA-N	-1	3	174.146	2.069	50	0		AEAAHM
[O-]c1cncc2sccc12	39123461	351494758	/nfs/dbraw/zinc/49/47/58/351494758.db2.gz	CMAVWFDMNHLUPX-UHFFFAOYSA-N	-1	3	151.190	2.002	50	0	in-vitro	AEAAHM
CCOc1ccc([O-])c(Cl)c1	39128054	351494982	/nfs/dbraw/zinc/49/49/82/351494982.db2.gz	JZSAWZOQBDSSNN-UHFFFAOYSA-N	-1	3	172.611	2.444	50	0	in-vitro	AEAAHM
O=Cc1cc(-c2cccnc2)ccc1[O-]	39619835	351503293	/nfs/dbraw/zinc/50/32/93/351503293.db2.gz	KVOMYFGYEIPWGE-UHFFFAOYSA-N	-1	3	199.209	2.267	50	0		AEAAHM
CC(C)C(=O)c1cc(F)ccc1[O-]	41201942	351517581	/nfs/dbraw/zinc/51/75/81/351517581.db2.gz	DBSGXVTXDPPVDE-UHFFFAOYSA-N	-1	3	182.194	2.370	50	0		AEAAHM
[O-]c1cccc2ncsc12	45236747	351543321	/nfs/dbraw/zinc/54/33/21/351543321.db2.gz	KTOZFOSNJSZJTD-UHFFFAOYSA-N	-1	3	151.190	2.002	50	0	in-vitro	AEAAHM
O=Cc1ccc(-c2ccc([O-])cn2)cc1	65355632	351591753	/nfs/dbraw/zinc/59/17/53/351591753.db2.gz	KJXYVPADRQMHJU-UHFFFAOYSA-N	-1	3	199.209	2.267	50	0		AEAAHM
O=c1cc(Cl)[n-]cc1C(F)(F)F	77028311	351626077	/nfs/dbraw/zinc/62/60/77/351626077.db2.gz	RZEHNPDGUXPCCX-UHFFFAOYSA-N	-1	3	197.543	2.459	50	0		AEAAHM
O=c1cc(C2CCCC2)[nH]c(=S)[n-]1	78676384	351628282	/nfs/dbraw/zinc/62/82/82/351628282.db2.gz	LSMDQPCYPUUBCI-UHFFFAOYSA-N	-1	3	196.275	2.090	50	0		AEAAHM
O=Cc1cc([O-])cc(C(F)(F)F)c1	80441123	351631418	/nfs/dbraw/zinc/63/14/18/351631418.db2.gz	NEQXALZOVLWZSE-UHFFFAOYSA-N	-1	3	190.120	2.224	50	0	in-vitro	AEAAHM
O=c1cc(Cl)cc(Cl)[n-]1	80135181	351631487	/nfs/dbraw/zinc/63/14/87/351631487.db2.gz	JPCAMLFCVLYRMG-UHFFFAOYSA-N	-1	3	163.991	2.094	50	0	in-vitro	AEAAHM
[O-]c1cc(Cl)c(CO)c(Cl)c1	82046648	351634314	/nfs/dbraw/zinc/63/43/14/351634314.db2.gz	BSGDGPHCFWORGF-UHFFFAOYSA-N	-1	3	193.029	2.191	50	0	in-vitro	AEAAHM
O=Cc1cc([O-])c2ccsc2c1	82397854	351637203	/nfs/dbraw/zinc/63/72/03/351637203.db2.gz	IMLDVUYKYMDLCH-UHFFFAOYSA-N	-1	3	178.212	2.419	50	0	in-vitro	AEAAHM
[O-]c1cnc(C2CC2)c(Cl)c1	91692434	351666398	/nfs/dbraw/zinc/66/63/98/351666398.db2.gz	NCPJWBXWCICLPS-UHFFFAOYSA-N	-1	3	169.611	2.318	50	0	in-vitro	AEAAHM
O=c1cc[n-]c(Cl)c1C(F)(F)F	95761984	351673971	/nfs/dbraw/zinc/67/39/71/351673971.db2.gz	UCWUPUUYYNIDSL-UHFFFAOYSA-N	-1	3	197.543	2.459	50	0		AEAAHM
[O-]c1ccccc1-c1cnco1	95836910	351674632	/nfs/dbraw/zinc/67/46/32/351674632.db2.gz	QKNIWSVPXBPDDP-UHFFFAOYSA-N	-1	3	161.160	2.047	50	0		AEAAHM
[O-]c1ccc(OC(F)(F)F)cc1F	95829841	351674836	/nfs/dbraw/zinc/67/48/36/351674836.db2.gz	PFEFZNARVCCVLN-UHFFFAOYSA-N	-1	3	196.099	2.430	50	0		AEAAHM
[S-]c1ccsc1	100057647	351688577	/nfs/dbraw/zinc/68/85/77/351688577.db2.gz	VSGXHZUTTFLSBC-UHFFFAOYSA-N	-1	3	116.210	2.037	50	0		AEAAHM
[O-]c1coc2ccccc12	100385449	351695801	/nfs/dbraw/zinc/69/58/01/351695801.db2.gz	RRZMBTOLAQISOU-UHFFFAOYSA-N	-1	3	134.134	2.138	50	0		AEAAHM
[O-]c1ccc2ncccc2c1F	143890428	351747796	/nfs/dbraw/zinc/74/77/96/351747796.db2.gz	SPPPCTGPUNCXFZ-UHFFFAOYSA-N	-1	3	163.151	2.080	50	0		AEAAHM
CCC(=O)c1c([O-])cccc1F	169795981	351771172	/nfs/dbraw/zinc/77/11/72/351771172.db2.gz	MNOPLQOXNMVKGO-UHFFFAOYSA-N	-1	3	168.167	2.124	50	0		AEAAHM
[O-]c1cc(F)cc(OCC(F)F)c1	169795933	351771257	/nfs/dbraw/zinc/77/12/57/351771257.db2.gz	RONZIDVMXNDTEJ-UHFFFAOYSA-N	-1	3	192.136	2.175	50	0		AEAAHM
[O-]c1cc(F)ccc1OCC(F)F	169795937	351771427	/nfs/dbraw/zinc/77/14/27/351771427.db2.gz	IAMOOALCMPWZQY-UHFFFAOYSA-N	-1	3	192.136	2.175	50	0		AEAAHM
O=c1[n-]c(C(F)(F)F)ccc1Cl	238681563	351823815	/nfs/dbraw/zinc/82/38/15/351823815.db2.gz	OLIPVZGYZLRBMN-UHFFFAOYSA-N	-1	3	197.543	2.459	50	0		AEAAHM
[O-]c1cccc2nc(F)sc12	238726871	351824340	/nfs/dbraw/zinc/82/43/40/351824340.db2.gz	PNTVXHZQBKGSGQ-UHFFFAOYSA-N	-1	3	169.180	2.141	50	0		AEAAHM
[O-]c1cccc2sc(F)nc12	238727042	351824498	/nfs/dbraw/zinc/82/44/98/351824498.db2.gz	MTZDFBZFSPILEM-UHFFFAOYSA-N	-1	3	169.180	2.141	50	0		AEAAHM
[O-]c1ccc(OC(F)F)cc1F	238721427	351824605	/nfs/dbraw/zinc/82/46/05/351824605.db2.gz	XCZAFMAVEKQTEC-UHFFFAOYSA-N	-1	3	178.109	2.133	50	0	in-vitro	AEAAHM
CC(=O)c1ccc2cc([O-])cnc2c1	498047575	352162645	/nfs/dbraw/zinc/16/26/45/352162645.db2.gz	HVKLZBPUICSSEM-UHFFFAOYSA-N	-1	3	187.198	2.143	50	0		AEAAHM
O=Cc1cc2c(cc1[O-])CCCC2	75566338	371648784	/nfs/dbraw/zinc/64/87/84/371648784.db2.gz	PFNMQJSEHLYYLS-UHFFFAOYSA-N	-1	3	176.215	2.084	50	0		AEAAHM
CCOc1cc(C)c([O-])c(F)c1F	98087487	371657284	/nfs/dbraw/zinc/65/72/84/371657284.db2.gz	PADWOKYXWPRBPJ-UHFFFAOYSA-N	-1	3	188.173	2.378	50	0		AEAAHM
[O-]c1cc(F)cc(OC(F)F)c1	98096601	371658347	/nfs/dbraw/zinc/65/83/47/371658347.db2.gz	FUAPAEIUCUOWAV-UHFFFAOYSA-N	-1	3	178.109	2.133	50	0	in-vitro	AEAAHM
[O-]c1ccccc1-c1ccno1	100011276	375388718	/nfs/dbraw/zinc/38/87/18/375388718.db2.gz	DBDXTIAEVFSDNN-UHFFFAOYSA-N	-1	3	161.160	2.047	50	0	in-vitro	AEAAHM
CCCCC(=O)C=C([O-])C(F)(F)F	101020094	409446134	/nfs/dbraw/zinc/44/61/34/409446134.db2.gz	IMVVIEDQKQSPCS-UHFFFAOYSA-N	-1	3	196.168	2.267	50	0		AEAAHM
CCCCC([O-])=CC(=O)C(F)(F)F	101020094	409446138	/nfs/dbraw/zinc/44/61/38/409446138.db2.gz	IMVVIEDQKQSPCS-UHFFFAOYSA-N	-1	3	196.168	2.267	50	0		AEAAHM
CCOc1c(F)cc([O-])c(C)c1F	261494043	409528962	/nfs/dbraw/zinc/52/89/62/409528962.db2.gz	OLPPHUZLBTZDQO-UHFFFAOYSA-N	-1	3	188.173	2.378	50	0		AEAAHM
CCOc1cc([O-])c(F)cc1F	261493821	409529206	/nfs/dbraw/zinc/52/92/06/409529206.db2.gz	KAOUQCSEWKVURG-UHFFFAOYSA-N	-1	3	174.146	2.069	50	0		AEAAHM
COc1cc(C)c([O-])c(Cl)c1	238370045	522221078	/nfs/dbraw/zinc/22/10/78/522221078.db2.gz	XHHDKHCGMWEGGY-UHFFFAOYSA-N	-1	3	172.611	2.363	50	0		AEAAHM
COc1cc(C=O)cc(C2CC2)c1[O-]	950757176	631156311	/nfs/dbraw/zinc/15/63/11/631156311.db2.gz	DRWSUENSQHLTKI-UHFFFAOYSA-N	-1	3	192.214	2.091	50	0		AEAAHM
Cc1oc2ccc(Cl)cc2c1[O-]	96319932	631164682	/nfs/dbraw/zinc/16/46/82/631164682.db2.gz	FPMXLCAGUDHBRV-RXMQYKEDSA-N	-1	3	182.606	2.304	50	0		AEAAHM
C=CC(=O)Nc1ccc(Cl)cc1[O-]	1772718332	1224518517	/nfs/dbraw/zinc/51/85/17/1224518517.db2.gz	RUWRUTPEXFENOK-UHFFFAOYSA-N	-1	3	197.621	2.170	50	0		AEAAHM
Cc1ccc(Br)c([O-])c1	1583783	525981752	/nfs/dbraw/zinc/98/17/52/525981752.db2.gz	WWGPJMNOBVKDQO-UHFFFAOYSA-N	-1	3	187.036	2.463	50	0	in-vitro	AEAAHM
[O-]c1cc(NO)ccc1C(F)(F)F	390822263	527643468	/nfs/dbraw/zinc/64/34/68/527643468.db2.gz	NFSWBDZYCGKZLM-UHFFFAOYSA-N	-1	3	193.124	2.212	50	0		AEAAHM