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@@H](CC(=O)[O-])Nc1ccccc1	34577098	537790904	/nfs/dbraw/zinc/79/09/04/537790904.db2.gz	DGTUVJCWZZBZHF-VIFPVBQESA-N	-1	0	193.246	2.352	20	0		AEADRM
Oc1ccc2[n-]c(=S)oc2c1	34356390	537791898	/nfs/dbraw/zinc/79/18/98/537791898.db2.gz	WAXZLARGANPLES-UHFFFAOYSA-N	-1	0	167.189	2.196	20	0		AEADRM
CC[C@H](CC(=O)[O-])Nc1ccccc1	34577099	537793012	/nfs/dbraw/zinc/79/30/12/537793012.db2.gz	DGTUVJCWZZBZHF-SECBINFHSA-N	-1	0	193.246	2.352	20	0		AEADRM
Nc1ccc2cc(C(=O)[O-])sc2c1	35323087	537798689	/nfs/dbraw/zinc/79/86/89/537798689.db2.gz	UBCLGFUUOIZPRA-UHFFFAOYSA-N	-1	0	193.227	2.182	20	0		AEADRM
O=C([O-])C[C@]12CCCC[C@H]1C2	39115976	537832693	/nfs/dbraw/zinc/83/26/93/537832693.db2.gz	LCHODWLQWHOOQS-IONNQARKSA-N	-1	0	154.209	2.041	20	0		AEADRM
O=C([O-])C[C@@]12CCCC[C@@H]1C2	39115978	537833048	/nfs/dbraw/zinc/83/30/48/537833048.db2.gz	LCHODWLQWHOOQS-APPZFPTMSA-N	-1	0	154.209	2.041	20	0		AEADRM
Cc1cccc2cc(C(=O)[O-])ncc12	74279592	537865197	/nfs/dbraw/zinc/86/51/97/537865197.db2.gz	RODWJFAJHPYDDH-UHFFFAOYSA-N	-1	0	187.198	2.241	20	0		AEADRM
Cc1cccc2cnc(C(=O)[O-])cc12	74279591	537865430	/nfs/dbraw/zinc/86/54/30/537865430.db2.gz	PSELJIATYWIMNS-UHFFFAOYSA-N	-1	0	187.198	2.241	20	0		AEADRM
Cc1c(C(=O)[O-])cc(C(C)(C)C)n1C	75122336	537871863	/nfs/dbraw/zinc/87/18/63/537871863.db2.gz	GPZSRGWFICPQPM-UHFFFAOYSA-N	-1	0	195.262	2.329	20	0		AEADRM
CC1=C(C(=O)[O-])c2ccccc2CC1	75578530	537871918	/nfs/dbraw/zinc/87/19/18/537871918.db2.gz	IGCVVCHOXDUQMT-UHFFFAOYSA-N	-1	0	188.226	2.491	20	0		AEADRM
CC/C(=C\C(C)C)C(=O)[O-]	75528824	537872457	/nfs/dbraw/zinc/87/24/57/537872457.db2.gz	HJJSESWQNLXZNF-FNORWQNLSA-N	-1	0	142.198	2.063	20	0		AEADRM
O=C([O-])C1(Cl)CCCCCC1	78161014	537875856	/nfs/dbraw/zinc/87/58/56/537875856.db2.gz	IBCRBAOUYCFFEG-UHFFFAOYSA-N	-1	0	176.643	2.403	20	0		AEADRM
Cc1cc(C)c(C(=O)[O-])c(C)c1F	81947118	537876759	/nfs/dbraw/zinc/87/67/59/537876759.db2.gz	VZCZHXDEWZEYSN-UHFFFAOYSA-N	-1	0	182.194	2.449	20	0		AEADRM
Cc1ccc2cc(C(=O)[O-])ncc2c1	82391877	537881264	/nfs/dbraw/zinc/88/12/64/537881264.db2.gz	PEDXDOWHGDAWMC-UHFFFAOYSA-N	-1	0	187.198	2.241	20	0		AEADRM
CC[C@H](C(=O)[O-])[C@@H]1CCCSC1	82391197	537881333	/nfs/dbraw/zinc/88/13/33/537881333.db2.gz	NJCFQRKFYFUOPB-SFYZADRCSA-N	-1	0	188.292	2.240	20	0		AEADRM
CC[C@@H](C(=O)[O-])[C@@H]1CCCSC1	82391198	537881340	/nfs/dbraw/zinc/88/13/40/537881340.db2.gz	NJCFQRKFYFUOPB-HTQZYQBOSA-N	-1	0	188.292	2.240	20	0		AEADRM
CC[C@@H](C(=O)[O-])[C@H]1CCCSC1	82391200	537882722	/nfs/dbraw/zinc/88/27/22/537882722.db2.gz	NJCFQRKFYFUOPB-JGVFFNPUSA-N	-1	0	188.292	2.240	20	0		AEADRM
CSC1(C(=O)[O-])CC2(CCC2)C1	83484164	537897711	/nfs/dbraw/zinc/89/77/11/537897711.db2.gz	RBWGHWZGLQTRJR-UHFFFAOYSA-N	-1	0	186.276	2.137	20	0		AEADRM
CCSC1(C(=O)[O-])CC2(CC2)C1	83484407	537898899	/nfs/dbraw/zinc/89/88/99/537898899.db2.gz	SBBUUZSGESJNMP-UHFFFAOYSA-N	-1	0	186.276	2.137	20	0		AEADRM
CC1CC(SC(C)C)(C(=O)[O-])C1	83488342	537899126	/nfs/dbraw/zinc/89/91/26/537899126.db2.gz	ZPJKJTTZBRUEJL-UHFFFAOYSA-N	-1	0	188.292	2.381	20	0		AEADRM
CC(C)SC1(C(=O)[O-])CCC1	83488333	537899210	/nfs/dbraw/zinc/89/92/10/537899210.db2.gz	CBGLHKRUAVKDEL-UHFFFAOYSA-N	-1	0	174.265	2.135	20	0		AEADRM
CCSC1(C(=O)[O-])CC(C)(C)C1	83484396	537899349	/nfs/dbraw/zinc/89/93/49/537899349.db2.gz	VFYAHCACCMANLM-UHFFFAOYSA-N	-1	0	188.292	2.383	20	0		AEADRM
CSC1(C(=O)[O-])CC(C(C)C)C1	83484179	537899955	/nfs/dbraw/zinc/89/99/55/537899955.db2.gz	SOUOMMWUKKBKFK-UHFFFAOYSA-N	-1	0	188.292	2.239	20	0		AEADRM
CCCSC1(C(=O)[O-])CCC1	83486577	537900245	/nfs/dbraw/zinc/90/02/45/537900245.db2.gz	LYXCOKODADVNHX-UHFFFAOYSA-N	-1	0	174.265	2.137	20	0		AEADRM
O=C([O-])/C(F)=C/c1cccc(F)c1	83823172	537903639	/nfs/dbraw/zinc/90/36/39/537903639.db2.gz	AEZZODHTCBAMAR-YVMONPNESA-N	-1	0	184.141	2.221	20	0		AEADRM
O=C([O-])c1coc2c(F)c(F)ccc12	84061258	537906066	/nfs/dbraw/zinc/90/60/66/537906066.db2.gz	KXQQHDGCTNMQNP-UHFFFAOYSA-N	-1	0	198.124	2.409	20	0		AEADRM
CN(C)c1ccc(Cl)c(C(=O)[O-])c1	83983976	537906159	/nfs/dbraw/zinc/90/61/59/537906159.db2.gz	WWIMLOPLLNXPLC-UHFFFAOYSA-N	-1	0	199.637	2.104	20	0		AEADRM
C=C(C(=O)[O-])c1cc(C)cc(C)c1	84444349	537910040	/nfs/dbraw/zinc/91/00/40/537910040.db2.gz	VZYVSELEUIVGMA-UHFFFAOYSA-N	-1	0	176.215	2.401	20	0		AEADRM
CC(C)S[C@@]1(C(=O)[O-])CC[C@@H]1C	85630517	537914298	/nfs/dbraw/zinc/91/42/98/537914298.db2.gz	ZKKUEPCYKNZJGX-CBAPKCEASA-N	-1	0	188.292	2.381	20	0		AEADRM
CC(C)S[C@@]1(C(=O)[O-])CC[C@H]1C	85630516	537913715	/nfs/dbraw/zinc/91/37/15/537913715.db2.gz	ZKKUEPCYKNZJGX-APPZFPTMSA-N	-1	0	188.292	2.381	20	0		AEADRM
CC(C)S[C@]1(C(=O)[O-])CC[C@H]1C	85630509	537915503	/nfs/dbraw/zinc/91/55/03/537915503.db2.gz	ZKKUEPCYKNZJGX-VXNVDRBHSA-N	-1	0	188.292	2.381	20	0		AEADRM
CC(C)S[C@]1(C(=O)[O-])CC[C@@H]1C	85630512	537915551	/nfs/dbraw/zinc/91/55/51/537915551.db2.gz	ZKKUEPCYKNZJGX-IONNQARKSA-N	-1	0	188.292	2.381	20	0		AEADRM
O=C([O-])/C(F)=C/c1ccccc1F	86722396	537934404	/nfs/dbraw/zinc/93/44/04/537934404.db2.gz	KTIPYEJYHJIETR-YVMONPNESA-N	-1	0	184.141	2.221	20	0		AEADRM
Nc1ccc([S-])cc1Cl	88190040	537942344	/nfs/dbraw/zinc/94/23/44/537942344.db2.gz	NXFCPFFXRRLFHV-UHFFFAOYSA-N	-1	0	159.641	2.211	20	0		AEADRM
C[C@H]1C[C@@H]([C@H](F)C(=O)[O-])CC[C@H]1C	88157276	537942507	/nfs/dbraw/zinc/94/25/07/537942507.db2.gz	OEKWGPHKADRTAO-XGEHTFHBSA-N	-1	0	188.242	2.481	20	0		AEADRM
CC1CCC([C@@H](F)C(=O)[O-])CC1	88157931	537943723	/nfs/dbraw/zinc/94/37/23/537943723.db2.gz	GLAXRWQKRSWEMO-KAVNDROISA-N	-1	0	174.215	2.235	20	0		AEADRM
CC1CCC([C@H](F)C(=O)[O-])CC1	88157930	537943878	/nfs/dbraw/zinc/94/38/78/537943878.db2.gz	GLAXRWQKRSWEMO-RRQHEKLDSA-N	-1	0	174.215	2.235	20	0		AEADRM
Cc1cc2c(c(C(=O)[O-])c1)NCCC2	95929772	537946393	/nfs/dbraw/zinc/94/63/93/537946393.db2.gz	NZPPWKLDSKVGAP-UHFFFAOYSA-N	-1	0	191.230	2.051	20	0		AEADRM
O=C([O-])CC1(C2CC2)CCCC1	107121642	537957915	/nfs/dbraw/zinc/95/79/15/537957915.db2.gz	ZFGNCLADYSIWFN-UHFFFAOYSA-N	-1	0	168.236	2.432	20	0		AEADRM
O=C([O-])CC[C@H]1CCCC1(F)F	108291796	537962572	/nfs/dbraw/zinc/96/25/72/537962572.db2.gz	BFXWGCSKHRCFOI-ZCFIWIBFSA-N	-1	0	178.178	2.287	20	0		AEADRM
COc1ccc(C2CC2)cc1C(=O)[O-]	108268607	537963523	/nfs/dbraw/zinc/96/35/23/537963523.db2.gz	VOPCMKMZKZMSOC-UHFFFAOYSA-N	-1	0	192.214	2.271	20	0		AEADRM
O=C([O-])CC[C@@H]1CCCC1(F)F	108291798	537963829	/nfs/dbraw/zinc/96/38/29/537963829.db2.gz	BFXWGCSKHRCFOI-LURJTMIESA-N	-1	0	178.178	2.287	20	0		AEADRM
CC(=O)C=C([O-])c1sccc1C	112043006	537964792	/nfs/dbraw/zinc/96/47/92/537964792.db2.gz	PLOOBUQGJUOPAH-UHFFFAOYSA-N	-1	0	182.244	2.218	20	0		AEADRM
O=C([O-])c1ccc(F)c2occc12	115903467	537972414	/nfs/dbraw/zinc/97/24/14/537972414.db2.gz	KELIAGSOLXPTAY-UHFFFAOYSA-N	-1	0	180.134	2.270	20	0		AEADRM
O=C([O-])c1cc(F)cc(C2CC2)c1	118827606	537974943	/nfs/dbraw/zinc/97/49/43/537974943.db2.gz	WGCMBBTUKLLMLF-UHFFFAOYSA-N	-1	0	180.178	2.401	20	0		AEADRM
CCC(=O)C1=C([O-])c2ccoc2CC1	124119217	537977242	/nfs/dbraw/zinc/97/72/42/537977242.db2.gz	YKIFFEMEEFRUAP-SSDOTTSWSA-N	-1	0	192.214	2.004	20	0		AEADRM
CCC(=O)C1=C([O-])c2ccoc2CC1	124118971	537977306	/nfs/dbraw/zinc/97/73/06/537977306.db2.gz	YKIFFEMEEFRUAP-ZETCQYMHSA-N	-1	0	192.214	2.004	20	0		AEADRM
CC(=O)C1=C([O-])c2ccccc2[C@H]1C	138941754	537988981	/nfs/dbraw/zinc/98/89/81/537988981.db2.gz	DFVYMQQWURAWIR-HQJQHLMTSA-N	-1	0	188.226	2.192	20	0		AEADRM
CC(=O)C1=C([O-])c2ccccc2[C@@H]1C	138941854	537989365	/nfs/dbraw/zinc/98/93/65/537989365.db2.gz	DFVYMQQWURAWIR-CPCISQLKSA-N	-1	0	188.226	2.192	20	0		AEADRM
CC(=O)C1=C([O-])c2ccccc2[C@@H]1C	138942070	537990724	/nfs/dbraw/zinc/99/07/24/537990724.db2.gz	DFVYMQQWURAWIR-WRWORJQWSA-N	-1	0	188.226	2.192	20	0		AEADRM
CC(=O)C1=C([O-])c2ccccc2[C@H]1C	138941965	537991489	/nfs/dbraw/zinc/99/14/89/537991489.db2.gz	DFVYMQQWURAWIR-RDDDGLTNSA-N	-1	0	188.226	2.192	20	0		AEADRM
CCc1cc(C(=O)[O-])ccc1C	146995245	538001513	/nfs/dbraw/zinc/00/15/13/538001513.db2.gz	CLWSOSCMXFUYNY-UHFFFAOYSA-N	-1	0	164.204	2.256	20	0		AEADRM
CCc1ccc([S@@](=O)[O-])cc1CC	200358356	538184331	/nfs/dbraw/zinc/18/43/31/538184331.db2.gz	DZGBOIKWUSYUTF-UHFFFAOYSA-N	-1	0	198.287	2.392	20	0		AEADRM
O=C([O-])c1cc2c(F)cccc2cn1	213509121	538190446	/nfs/dbraw/zinc/19/04/46/538190446.db2.gz	ZQDFGFCUYNCWBU-UHFFFAOYSA-N	-1	0	191.161	2.072	20	0		AEADRM
O=[S@@]([O-])c1cc(F)cc(Cl)c1	223296376	538197920	/nfs/dbraw/zinc/19/79/20/538197920.db2.gz	YLHNPJNMVHSMIG-UHFFFAOYSA-N	-1	0	194.614	2.060	20	0		AEADRM
CCSc1ccccc1CC(=O)[O-]	238305723	538253570	/nfs/dbraw/zinc/25/35/70/538253570.db2.gz	MJDPHECSUCYITK-UHFFFAOYSA-N	-1	0	196.271	2.426	20	0		AEADRM
Cc1cccc2occ(C(=O)[O-])c12	238459969	538254847	/nfs/dbraw/zinc/25/48/47/538254847.db2.gz	HDXHHAOWBYGNKV-UHFFFAOYSA-N	-1	0	176.171	2.439	20	0		AEADRM
O=C([O-])C(F)(F)Cc1cccs1	259082979	538290915	/nfs/dbraw/zinc/29/09/15/538290915.db2.gz	IOCJAEBVIXKATR-UHFFFAOYSA-N	-1	0	192.186	2.011	20	0		AEADRM
C[C@H]1CC[C@@H](C)[C@H](C)[C@@H]1C(=O)[O-]	306815646	538310800	/nfs/dbraw/zinc/31/08/00/538310800.db2.gz	BOWZYAJRWCYRFW-RYPBNFRJSA-N	-1	0	170.252	2.389	20	0		AEADRM
C[C@H]1CC[C@@H](C)[C@H](C)[C@H]1C(=O)[O-]	306815653	538310900	/nfs/dbraw/zinc/31/09/00/538310900.db2.gz	BOWZYAJRWCYRFW-XGEHTFHBSA-N	-1	0	170.252	2.389	20	0		AEADRM
C[C@H]1CC[C@@H](C)[C@@H](C)[C@H]1C(=O)[O-]	306815650	538311789	/nfs/dbraw/zinc/31/17/89/538311789.db2.gz	BOWZYAJRWCYRFW-XAVMHZPKSA-N	-1	0	170.252	2.389	20	0		AEADRM
Cc1cc([S@](=O)[O-])sc1Cl	307380343	538316146	/nfs/dbraw/zinc/31/61/46/538316146.db2.gz	ZWUFVPZBEHIMKO-UHFFFAOYSA-N	-1	0	196.680	2.291	20	0		AEADRM
CC(=O)C=C([O-])c1csc(C)c1	307393074	538316417	/nfs/dbraw/zinc/31/64/17/538316417.db2.gz	LCQIKSVVTCLQKJ-UHFFFAOYSA-N	-1	0	182.244	2.218	20	0		AEADRM
Cc1n[n-]c(=N[C@@H](C)CCC(C)C)o1	379578134	538416849	/nfs/dbraw/zinc/41/68/49/538416849.db2.gz	SRTXSCCXWOPVTQ-QMMMGPOBSA-N	-1	0	197.282	2.037	20	0		AEADRM
Cc1n[n-]c(=N[C@H](C)CCC(C)C)o1	379578130	538417085	/nfs/dbraw/zinc/41/70/85/538417085.db2.gz	SRTXSCCXWOPVTQ-MRVPVSSYSA-N	-1	0	197.282	2.037	20	0		AEADRM
CCC(CC)(CC)CN=c1[n-]nco1	379656553	538425758	/nfs/dbraw/zinc/42/57/58/538425758.db2.gz	LKMFNDYACBRYKB-UHFFFAOYSA-N	-1	0	197.282	2.120	20	0		AEADRM
CC(C)=CCSCCC(=O)[O-]	19509653	948788495	/nfs/dbraw/zinc/78/84/95/948788495.db2.gz	KYJAODHXNMKQSJ-UHFFFAOYSA-N	-1	0	174.265	2.161	20	0		AEADRM
C[C@H](C[S@@](=O)[O-])c1ccccc1	125990891	541305226	/nfs/dbraw/zinc/30/52/26/541305226.db2.gz	ZSZKGWQVOYRYQI-MRVPVSSYSA-N	-1	0	184.260	2.012	20	0		AEADRM
O=C([O-])C[C@@H]1C[C@H]1Cc1ccccc1	216209174	541316613	/nfs/dbraw/zinc/31/66/13/541316613.db2.gz	KTDHPPIRNPDLLC-MNOVXSKESA-N	-1	0	190.242	2.340	20	0		AEADRM
CCCCN=c1nc(C(C)(C)C)o[n-]1	389338626	541342563	/nfs/dbraw/zinc/34/25/63/541342563.db2.gz	XJMROIWPPUHLKQ-UHFFFAOYSA-N	-1	0	197.282	2.001	20	0		AEADRM
CC/C=C/CCSCC(=O)[O-]	1589627067	949500309	/nfs/dbraw/zinc/50/03/09/949500309.db2.gz	GOUDYQRCBVKASY-ONEGZZNKSA-N	-1	0	174.265	2.161	20	0		AEADRM
CC/C=C\CCSCC(=O)[O-]	1589627061	949501695	/nfs/dbraw/zinc/50/16/95/949501695.db2.gz	GOUDYQRCBVKASY-ARJAWSKDSA-N	-1	0	174.265	2.161	20	0		AEADRM
C[C@H](SCC(C)(C)C)C(=O)[O-]	201890594	949522748	/nfs/dbraw/zinc/52/27/48/949522748.db2.gz	CLZIFHWTMSIUAX-LURJTMIESA-N	-1	0	176.281	2.239	20	0		AEADRM
C[C@@H](SCC(C)(C)C)C(=O)[O-]	201890621	949523471	/nfs/dbraw/zinc/52/34/71/949523471.db2.gz	CLZIFHWTMSIUAX-ZCFIWIBFSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC(C)(C)Cc1csc(C(=O)[O-])n1	307714796	950618340	/nfs/dbraw/zinc/61/83/40/950618340.db2.gz	DXUMCIPGIFDLAW-UHFFFAOYSA-N	-1	0	199.275	2.430	20	0		AEADRM
CC(C)C[C@H](C)SCC(=O)[O-]	307919329	950625228	/nfs/dbraw/zinc/62/52/28/950625228.db2.gz	GOTSGVBAQWWNJX-ZETCQYMHSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC[C@@H](C)[C@@H](C)SCC(=O)[O-]	319015127	950943473	/nfs/dbraw/zinc/94/34/73/950943473.db2.gz	PYYPWOAWXMUPMA-RNFRBKRXSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC[C@H](C)[C@@H](C)SCC(=O)[O-]	319015125	950944468	/nfs/dbraw/zinc/94/44/68/950944468.db2.gz	PYYPWOAWXMUPMA-NKWVEPMBSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC[C@H](C)[C@H](C)SCC(=O)[O-]	319015122	950944980	/nfs/dbraw/zinc/94/49/80/950944980.db2.gz	PYYPWOAWXMUPMA-BQBZGAKWSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC[C@@H](C)[C@H](C)SCC(=O)[O-]	319015129	950945067	/nfs/dbraw/zinc/94/50/67/950945067.db2.gz	PYYPWOAWXMUPMA-RQJHMYQMSA-N	-1	0	176.281	2.239	20	0		AEADRM
O=C([O-])CCCCSCC1CC1	1595047254	951445312	/nfs/dbraw/zinc/44/53/12/951445312.db2.gz	JMQMWSAGSWVACN-UHFFFAOYSA-N	-1	0	188.292	2.385	20	0		AEADRM
C[C@@H](SCCC1CCC1)C(=O)[O-]	398520733	951591615	/nfs/dbraw/zinc/59/16/15/951591615.db2.gz	MLSAKMAHMWXPOQ-SSDOTTSWSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@H](SCCC1CCC1)C(=O)[O-]	398520735	951592378	/nfs/dbraw/zinc/59/23/78/951592378.db2.gz	MLSAKMAHMWXPOQ-ZETCQYMHSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@H](SCC1=CCCC1)C(=O)[O-]	401085285	951657981	/nfs/dbraw/zinc/65/79/81/951657981.db2.gz	RBFJCZVEFYGZQG-ZETCQYMHSA-N	-1	0	186.276	2.303	20	0		AEADRM
C[C@@H](SCC1=CCCC1)C(=O)[O-]	401085283	951658049	/nfs/dbraw/zinc/65/80/49/951658049.db2.gz	RBFJCZVEFYGZQG-SSDOTTSWSA-N	-1	0	186.276	2.303	20	0		AEADRM
O=C([O-])CSC1CC2(CCC2)C1	642876820	953900727	/nfs/dbraw/zinc/90/07/27/953900727.db2.gz	UDPMMUSKTAOTJG-UHFFFAOYSA-N	-1	0	186.276	2.137	20	0		AEADRM
O=C([O-])CSCCCC1CCC1	688413837	954626654	/nfs/dbraw/zinc/62/66/54/954626654.db2.gz	UFCCDPFJRGTCBP-UHFFFAOYSA-N	-1	0	188.292	2.385	20	0		AEADRM
C[C@@H](SCC1CC=CC1)C(=O)[O-]	692064322	954690755	/nfs/dbraw/zinc/69/07/55/954690755.db2.gz	YNGMQVHIQRRVFZ-SSDOTTSWSA-N	-1	0	186.276	2.159	20	0		AEADRM
C[C@H](SCC1CC=CC1)C(=O)[O-]	692064323	954690974	/nfs/dbraw/zinc/69/09/74/954690974.db2.gz	YNGMQVHIQRRVFZ-ZETCQYMHSA-N	-1	0	186.276	2.159	20	0		AEADRM
C=C/C=C/CCS[C@@H](C)C(=O)[O-]	713747908	955098160	/nfs/dbraw/zinc/09/81/60/955098160.db2.gz	IYFCXEVNXRYQLA-ZJELKQJVSA-N	-1	0	186.276	2.325	20	0		AEADRM
C=C/C=C\CCS[C@@H](C)C(=O)[O-]	713747899	955098306	/nfs/dbraw/zinc/09/83/06/955098306.db2.gz	IYFCXEVNXRYQLA-LGYSABEFSA-N	-1	0	186.276	2.325	20	0		AEADRM
C=C/C=C/CCSCCC(=O)[O-]	713749170	955098393	/nfs/dbraw/zinc/09/83/93/955098393.db2.gz	NWLQFASHJDGNNY-ONEGZZNKSA-N	-1	0	186.276	2.327	20	0		AEADRM
C=C/C=C\CCS[C@H](C)C(=O)[O-]	713747904	955098664	/nfs/dbraw/zinc/09/86/64/955098664.db2.gz	IYFCXEVNXRYQLA-PULIVWKDSA-N	-1	0	186.276	2.325	20	0		AEADRM
C=C/C=C\CCSCCC(=O)[O-]	713749169	955098788	/nfs/dbraw/zinc/09/87/88/955098788.db2.gz	NWLQFASHJDGNNY-ARJAWSKDSA-N	-1	0	186.276	2.327	20	0		AEADRM
C=C/C=C/CCS[C@H](C)C(=O)[O-]	713747907	955099232	/nfs/dbraw/zinc/09/92/32/955099232.db2.gz	IYFCXEVNXRYQLA-WTSVBCDHSA-N	-1	0	186.276	2.325	20	0		AEADRM
CC[C@@H]1C[C@H]1CSCCC(=O)[O-]	723066778	955199218	/nfs/dbraw/zinc/19/92/18/955199218.db2.gz	YYDOGVZOMAEPMC-SFYZADRCSA-N	-1	0	188.292	2.240	20	0		AEADRM
CC1(C)CC[C@H](SCC(=O)[O-])C1	1589223524	956779331	/nfs/dbraw/zinc/77/93/31/956779331.db2.gz	AJAGJACZRXBWIS-ZETCQYMHSA-N	-1	0	188.292	2.383	20	0		AEADRM
CC1(C)CC[C@@H](SCC(=O)[O-])C1	1589223519	956780042	/nfs/dbraw/zinc/78/00/42/956780042.db2.gz	AJAGJACZRXBWIS-SSDOTTSWSA-N	-1	0	188.292	2.383	20	0		AEADRM
CC(C)=CCS[C@H](C)C(=O)[O-]	19438994	957111557	/nfs/dbraw/zinc/11/15/57/957111557.db2.gz	PKGRXWFILUGAEO-SSDOTTSWSA-N	-1	0	174.265	2.159	20	0		AEADRM
CC(C)=CCS[C@@H](C)C(=O)[O-]	19438996	957112411	/nfs/dbraw/zinc/11/24/11/957112411.db2.gz	PKGRXWFILUGAEO-ZETCQYMHSA-N	-1	0	174.265	2.159	20	0		AEADRM
O=C([O-])CSCC1CCCCC1	19440956	957112781	/nfs/dbraw/zinc/11/27/81/957112781.db2.gz	ZQKWBEMBMSVQQP-UHFFFAOYSA-N	-1	0	188.292	2.385	20	0		AEADRM
Cc1ccc(NCC(=O)[O-])cc1Cl	20154802	957126935	/nfs/dbraw/zinc/12/69/35/957126935.db2.gz	AMOMCEQMKMPXPT-UHFFFAOYSA-N	-1	0	199.637	2.145	20	0		AEADRM
CC(C)c1nc(CCC(=O)[O-])cs1	20440718	957142471	/nfs/dbraw/zinc/14/24/71/957142471.db2.gz	PTXHQMYXHISAJU-UHFFFAOYSA-N	-1	0	199.275	2.284	20	0		AEADRM
CCc1[n-]n(CCC(C)C)c(=O)c1C	110454862	756987143	/nfs/dbraw/zinc/98/71/43/756987143.db2.gz	YOCPVBBHHWGMNK-SECBINFHSA-N	-1	0	196.294	2.277	20	0		AEADRM
CCc1[n-]n(CCC(C)C)c(=O)c1C	110454864	756987538	/nfs/dbraw/zinc/98/75/38/756987538.db2.gz	YOCPVBBHHWGMNK-VIFPVBQESA-N	-1	0	196.294	2.277	20	0		AEADRM
CSCc1ccccc1CC(=O)[O-]	34494055	957193195	/nfs/dbraw/zinc/19/31/95/957193195.db2.gz	NEUUQYGFISLLDD-UHFFFAOYSA-N	-1	0	196.271	2.177	20	0		AEADRM
Cc1cccc(N[C@H](C)C(=O)[O-])c1F	300936119	757054654	/nfs/dbraw/zinc/05/46/54/757054654.db2.gz	JHMGGQJXQOJBDA-SSDOTTSWSA-N	-1	0	197.209	2.019	20	0		AEADRM
Cc1cccc(N[C@@H](C)C(=O)[O-])c1F	300936123	757057002	/nfs/dbraw/zinc/05/70/02/757057002.db2.gz	JHMGGQJXQOJBDA-ZETCQYMHSA-N	-1	0	197.209	2.019	20	0		AEADRM
CCCONC(=O)C1(CCC)CC1	686771549	757312238	/nfs/dbraw/zinc/31/22/38/757312238.db2.gz	POQVPRCAMVWFBO-UHFFFAOYSA-N	-1	0	185.267	2.025	20	0		AEADRM
CCc1cccc(C)c1NCC(=O)[O-]	58844756	957559880	/nfs/dbraw/zinc/55/98/80/957559880.db2.gz	YBNUMUDCSSPDPY-UHFFFAOYSA-N	-1	0	193.246	2.054	20	0		AEADRM
CNc1cccc(C(=O)[O-])c1Cl	59848804	957563542	/nfs/dbraw/zinc/56/35/42/957563542.db2.gz	TWCXUEOXRGSVAU-UHFFFAOYSA-N	-1	0	185.610	2.080	20	0		AEADRM
CCNc1cccc(C(=O)[O-])c1Cl	59848789	957563804	/nfs/dbraw/zinc/56/38/04/957563804.db2.gz	RTCGTNGKMSXEIH-UHFFFAOYSA-N	-1	0	199.637	2.470	20	0		AEADRM
Cc1cc([C@@H](C)C(=O)[O-])ccc1F	19726363	572195286	/nfs/dbraw/zinc/19/52/86/572195286.db2.gz	AIPNVKMSSMXYLJ-SSDOTTSWSA-N	-1	0	182.194	2.322	20	0		AEADRM
CC(C)[C@H](C(=O)[O-])c1ccco1	19726448	572195393	/nfs/dbraw/zinc/19/53/93/572195393.db2.gz	NWVJCTJHXGGBBV-QMMMGPOBSA-N	-1	0	168.192	2.104	20	0		AEADRM
CCc1csc(CCCC(=O)[O-])n1	84363391	957868884	/nfs/dbraw/zinc/86/88/84/957868884.db2.gz	HEHDHFVAWVVPCH-UHFFFAOYSA-N	-1	0	199.275	2.113	20	0		AEADRM
Cc1nc(C(C)(C)C(=O)[O-])c(C)s1	84363401	957868938	/nfs/dbraw/zinc/86/89/38/957868938.db2.gz	AVZPYVRRTDQVTI-UHFFFAOYSA-N	-1	0	199.275	2.122	20	0		AEADRM
C[C@H]1C[C@H](C(=O)[O-])Cc2ccccc21	113687185	573026052	/nfs/dbraw/zinc/02/60/52/573026052.db2.gz	HTFXEFSJPWDMSP-WPRPVWTQSA-N	-1	0	190.242	2.437	20	0		AEADRM
C[C@@H]1C[C@H](C(=O)[O-])Cc2ccccc21	113687183	573026059	/nfs/dbraw/zinc/02/60/59/573026059.db2.gz	HTFXEFSJPWDMSP-SCZZXKLOSA-N	-1	0	190.242	2.437	20	0		AEADRM
O=C1CCc2c1ccc([O-])c2Cl	104683078	573186903	/nfs/dbraw/zinc/18/69/03/573186903.db2.gz	IWUSSOKHQFNNAC-UHFFFAOYSA-N	-1	0	182.606	2.175	20	0		AEADRM
C[C@@H]1CC(=CC(=O)[O-])C[C@H](C)C1	82830340	573220763	/nfs/dbraw/zinc/22/07/63/573220763.db2.gz	ZQPBVBBBXWHLAP-OCAPTIKFSA-N	-1	0	168.236	2.454	20	0		AEADRM
C[C@H](SCCCCCF)C(=O)[O-]	118123293	958462639	/nfs/dbraw/zinc/46/26/39/958462639.db2.gz	JQILYOBKOAZMQV-ZETCQYMHSA-N	-1	0	194.271	2.333	20	0		AEADRM
C[C@@H](SCCCCCF)C(=O)[O-]	118123291	958463202	/nfs/dbraw/zinc/46/32/02/958463202.db2.gz	JQILYOBKOAZMQV-SSDOTTSWSA-N	-1	0	194.271	2.333	20	0		AEADRM
Cc1cncc([C@@H](C(=O)[O-])C(C)C)c1	82892383	573258084	/nfs/dbraw/zinc/25/80/84/573258084.db2.gz	GMVTVFBHGDFTIS-JTQLQIEISA-N	-1	0	193.246	2.214	20	0		AEADRM
Cc1cncc([C@H](C(=O)[O-])C(C)C)c1	82892382	573261059	/nfs/dbraw/zinc/26/10/59/573261059.db2.gz	GMVTVFBHGDFTIS-SNVBAGLBSA-N	-1	0	193.246	2.214	20	0		AEADRM
Cc1nc(C)c(C(C)(C)C(=O)[O-])s1	259414395	573314120	/nfs/dbraw/zinc/31/41/20/573314120.db2.gz	UVEZSZDRSAGKDP-UHFFFAOYSA-N	-1	0	199.275	2.122	20	0		AEADRM
Cc1ccc(C)c([C@@H](F)C(=O)[O-])c1	86242935	573327841	/nfs/dbraw/zinc/32/78/41/573327841.db2.gz	NHGZJTNGAXIFGU-SECBINFHSA-N	-1	0	182.194	2.399	20	0		AEADRM
CCc1ccc([C@@H](F)C(=O)[O-])cc1	86242931	573327881	/nfs/dbraw/zinc/32/78/81/573327881.db2.gz	DLLODUUEUXPKME-SECBINFHSA-N	-1	0	182.194	2.344	20	0		AEADRM
Cc1cc([C@@H](F)C(=O)[O-])ccc1F	86242883	573327933	/nfs/dbraw/zinc/32/79/33/573327933.db2.gz	PDEDJWURTVSTLH-MRVPVSSYSA-N	-1	0	186.157	2.229	20	0		AEADRM
Cc1cc(C)cc([C@@H](F)C(=O)[O-])c1	86242821	573327946	/nfs/dbraw/zinc/32/79/46/573327946.db2.gz	PSUUGCCNKYJMLY-SECBINFHSA-N	-1	0	182.194	2.399	20	0		AEADRM
O=C([O-])[C@@H](F)c1cc(F)ccc1F	86242974	573328138	/nfs/dbraw/zinc/32/81/38/573328138.db2.gz	LDYRFTYLCIHXHJ-ZETCQYMHSA-N	-1	0	190.120	2.060	20	0		AEADRM
Cc1ccc(C)c([C@H](F)C(=O)[O-])c1	86242934	573328165	/nfs/dbraw/zinc/32/81/65/573328165.db2.gz	NHGZJTNGAXIFGU-VIFPVBQESA-N	-1	0	182.194	2.399	20	0		AEADRM
O=C([O-])[C@H](F)c1cccc(F)c1F	86243053	573328181	/nfs/dbraw/zinc/32/81/81/573328181.db2.gz	DLXMYDTYJYYKLZ-SSDOTTSWSA-N	-1	0	190.120	2.060	20	0		AEADRM
O=C([O-])[C@H](F)c1ccc(F)cc1F	86242959	573328310	/nfs/dbraw/zinc/32/83/10/573328310.db2.gz	XJUSKLNZHVLWKJ-SSDOTTSWSA-N	-1	0	190.120	2.060	20	0		AEADRM
O=C([O-])[C@@H](F)c1ccc(F)cc1F	86242958	573328437	/nfs/dbraw/zinc/32/84/37/573328437.db2.gz	XJUSKLNZHVLWKJ-ZETCQYMHSA-N	-1	0	190.120	2.060	20	0		AEADRM
C[C@@H](CC(=O)[O-])SC1CCC1	161184704	959173019	/nfs/dbraw/zinc/17/30/19/959173019.db2.gz	JYJXRWGCJUFUMR-LURJTMIESA-N	-1	0	174.265	2.135	20	0		AEADRM
C[C@H](CC(=O)[O-])SC1CCC1	161184821	959173172	/nfs/dbraw/zinc/17/31/72/959173172.db2.gz	JYJXRWGCJUFUMR-ZCFIWIBFSA-N	-1	0	174.265	2.135	20	0		AEADRM
CC[C@H](SC1CCC1)C(=O)[O-]	162324850	959209165	/nfs/dbraw/zinc/20/91/65/959209165.db2.gz	MXKXEPCWDBGKQU-ZETCQYMHSA-N	-1	0	174.265	2.135	20	0		AEADRM
CC[C@@H](SC1CCC1)C(=O)[O-]	162324975	959209198	/nfs/dbraw/zinc/20/91/98/959209198.db2.gz	MXKXEPCWDBGKQU-SSDOTTSWSA-N	-1	0	174.265	2.135	20	0		AEADRM
CS[C@@H](C(=O)[O-])c1ccccc1C	238383203	573416286	/nfs/dbraw/zinc/41/62/86/573416286.db2.gz	XUEXYROKRVCPOB-SECBINFHSA-N	-1	0	196.271	2.484	20	0		AEADRM
CC[C@@H](C)c1csc(C(=O)[O-])n1	86518029	573467044	/nfs/dbraw/zinc/46/70/44/573467044.db2.gz	RDABDEDHWHMSDA-RXMQYKEDSA-N	-1	0	185.248	2.355	20	0		AEADRM
CC(C)CSC[C@@H](C)C(=O)[O-]	35756673	572036447	/nfs/dbraw/zinc/03/64/47/572036447.db2.gz	JKYALINNHIIPJD-SSDOTTSWSA-N	-1	0	176.281	2.096	20	0		AEADRM
CC(C)CSC[C@H](C)C(=O)[O-]	35756675	572036563	/nfs/dbraw/zinc/03/65/63/572036563.db2.gz	JKYALINNHIIPJD-ZETCQYMHSA-N	-1	0	176.281	2.096	20	0		AEADRM
C/C(=C/C(=O)[O-])CSCC(C)C	212724659	959716033	/nfs/dbraw/zinc/71/60/33/959716033.db2.gz	UMBJGTFUBQXMDP-YWEYNIOJSA-N	-1	0	188.292	2.407	20	0		AEADRM
CCCCCn1nc(C(=O)[O-])cc1C	219536550	959794493	/nfs/dbraw/zinc/79/44/93/959794493.db2.gz	QQXNHSCDNHVNIK-UHFFFAOYSA-N	-1	0	196.250	2.080	20	0		AEADRM
Cc1nc(CCCC(=O)[O-])c(C)s1	219752108	959797307	/nfs/dbraw/zinc/79/73/07/959797307.db2.gz	YSCJWHPRKRKZGK-UHFFFAOYSA-N	-1	0	199.275	2.167	20	0		AEADRM
CCNc1cccc([C@@H](C)C(=O)[O-])c1	222174240	959812554	/nfs/dbraw/zinc/81/25/54/959812554.db2.gz	VUDRBPJIQNRCAT-MRVPVSSYSA-N	-1	0	193.246	2.307	20	0		AEADRM
CCNc1cccc([C@H](C)C(=O)[O-])c1	222174289	959812968	/nfs/dbraw/zinc/81/29/68/959812968.db2.gz	VUDRBPJIQNRCAT-QMMMGPOBSA-N	-1	0	193.246	2.307	20	0		AEADRM
CC1CC(CS[C@@H](C)C(=O)[O-])C1	1573701510	959836092	/nfs/dbraw/zinc/83/60/92/959836092.db2.gz	PLSNOLOMLZWLOA-WTIBDHCWSA-N	-1	0	188.292	2.239	20	0		AEADRM
CC1CC(CS[C@H](C)C(=O)[O-])C1	1573701512	959836546	/nfs/dbraw/zinc/83/65/46/959836546.db2.gz	PLSNOLOMLZWLOA-ZUEIMRROSA-N	-1	0	188.292	2.239	20	0		AEADRM
CC(C)(C)SC1(C(=O)[O-])CC1	83490016	573536357	/nfs/dbraw/zinc/53/63/57/573536357.db2.gz	XHGBQLAQQHUNOG-UHFFFAOYSA-N	-1	0	174.265	2.135	20	0		AEADRM
O=C([O-])[C@H]1Cc2cccc(Cl)c21	257825526	573549495	/nfs/dbraw/zinc/54/94/95/573549495.db2.gz	HCKGXMWVMAMLOG-LURJTMIESA-N	-1	0	182.606	2.064	20	0		AEADRM
CC1(CSCCC(=O)[O-])CCC1	307963455	572844485	/nfs/dbraw/zinc/84/44/85/572844485.db2.gz	OJTQCBAATUZANZ-UHFFFAOYSA-N	-1	0	188.292	2.385	20	0		AEADRM
O=C([O-])C(F)(F)[C@H](F)C1CCCC1	257832424	573572915	/nfs/dbraw/zinc/57/29/15/573572915.db2.gz	JSRNPHQXLJEVTK-ZCFIWIBFSA-N	-1	0	196.168	2.235	20	0		AEADRM
C[C@H]1C[C@@H](C(=O)[O-])Cc2ccccc21	113687189	573025026	/nfs/dbraw/zinc/02/50/26/573025026.db2.gz	HTFXEFSJPWDMSP-WCBMZHEXSA-N	-1	0	190.242	2.437	20	0		AEADRM
O=C([O-])CC(F)(F)C1CCCC1	257928010	573040236	/nfs/dbraw/zinc/04/02/36/573040236.db2.gz	SJMRQKODHRDAEY-UHFFFAOYSA-N	-1	0	178.178	2.287	20	0		AEADRM
CCC(CC)CSCC(=O)[O-]	129087818	573211886	/nfs/dbraw/zinc/21/18/86/573211886.db2.gz	VITGFOGZTDPNKX-UHFFFAOYSA-N	-1	0	176.281	2.240	20	0		AEADRM
O=C([O-])c1ccc(-c2ccc[nH]2)s1	74248349	573290099	/nfs/dbraw/zinc/29/00/99/573290099.db2.gz	APIFDJDOUBAANV-UHFFFAOYSA-N	-1	0	193.227	2.441	20	0		AEADRM
CS[C@H](C(=O)[O-])c1ccccc1C	238392084	573429850	/nfs/dbraw/zinc/42/98/50/573429850.db2.gz	XUEXYROKRVCPOB-VIFPVBQESA-N	-1	0	196.271	2.484	20	0		AEADRM
CC[C@H](C)c1csc(C(=O)[O-])n1	86518031	573467832	/nfs/dbraw/zinc/46/78/32/573467832.db2.gz	RDABDEDHWHMSDA-YFKPBYRVSA-N	-1	0	185.248	2.355	20	0		AEADRM
CCc1nc(C2CC2)sc1C(=O)[O-]	83342771	573472569	/nfs/dbraw/zinc/47/25/69/573472569.db2.gz	FUEKNAWXUDGXGZ-UHFFFAOYSA-N	-1	0	197.259	2.281	20	0		AEADRM
CC(C)(C)[C@H](F)C(F)(F)C(=O)[O-]	257820824	573472594	/nfs/dbraw/zinc/47/25/94/573472594.db2.gz	FRNMNJFGFFDFLW-BYPYZUCNSA-N	-1	0	184.157	2.091	20	0		AEADRM
Cc1nc(C2CCC2)sc1C(=O)[O-]	83342773	573472632	/nfs/dbraw/zinc/47/26/32/573472632.db2.gz	YDGMUOHBNDVBFL-UHFFFAOYSA-N	-1	0	197.259	2.417	20	0		AEADRM
Cc1ccc2c(c1C(=O)[O-])NCCC2	95929771	573575574	/nfs/dbraw/zinc/57/55/74/573575574.db2.gz	XBTIAOVASFOSHM-UHFFFAOYSA-N	-1	0	191.230	2.051	20	0		AEADRM
C[C@@H](CCC(F)(F)F)C(=O)[O-]	83823337	573667282	/nfs/dbraw/zinc/66/72/82/573667282.db2.gz	PPOLMOVJCMRNMT-BYPYZUCNSA-N	-1	0	170.130	2.050	20	0		AEADRM
Cc1ccsc1[C@H](F)C(=O)[O-]	87019158	573742689	/nfs/dbraw/zinc/74/26/89/573742689.db2.gz	HOLDDIZWHODJGD-YFKPBYRVSA-N	-1	0	174.196	2.152	20	0		AEADRM
Cc1ccsc1[C@@H](F)C(=O)[O-]	87019159	573743105	/nfs/dbraw/zinc/74/31/05/573743105.db2.gz	HOLDDIZWHODJGD-RXMQYKEDSA-N	-1	0	174.196	2.152	20	0		AEADRM
O=C([O-])[C@H](F)c1ccc2c(c1)CCC2	108303668	573753501	/nfs/dbraw/zinc/75/35/01/573753501.db2.gz	WDSCIRMZNGAWIA-SNVBAGLBSA-N	-1	0	194.205	2.271	20	0		AEADRM
O=C([O-])c1nc(-c2ccoc2)cs1	87290658	573872778	/nfs/dbraw/zinc/87/27/78/573872778.db2.gz	KXSLNPVLQBLDJQ-UHFFFAOYSA-N	-1	0	195.199	2.101	20	0		AEADRM
O=C([O-])[C@@H](F)c1ccc(Cl)s1	87337128	573879836	/nfs/dbraw/zinc/87/98/36/573879836.db2.gz	ROLHDYFYOUFADU-YFKPBYRVSA-N	-1	0	194.614	2.497	20	0		AEADRM
O=C1CCOc2c1ccc([O-])c2Cl	104487597	574006863	/nfs/dbraw/zinc/00/68/63/574006863.db2.gz	MEHKJOFQLZLBQW-UHFFFAOYSA-N	-1	0	198.605	2.011	20	0		AEADRM
CC(C)[C@H](C)SC[C@@H](C)C(=O)[O-]	232783781	960296224	/nfs/dbraw/zinc/29/62/24/960296224.db2.gz	HQLXQGSZHATWMS-SFYZADRCSA-N	-1	0	190.308	2.485	20	0		AEADRM
CC(C)[C@@H](C)SC[C@H](C)C(=O)[O-]	232767785	960295154	/nfs/dbraw/zinc/29/51/54/960295154.db2.gz	HQLXQGSZHATWMS-JGVFFNPUSA-N	-1	0	190.308	2.485	20	0		AEADRM
CC(C)[C@@H](C)SC[C@@H](C)C(=O)[O-]	232760875	960295491	/nfs/dbraw/zinc/29/54/91/960295491.db2.gz	HQLXQGSZHATWMS-HTQZYQBOSA-N	-1	0	190.308	2.485	20	0		AEADRM
CC(C)[C@H](C)SC[C@H](C)C(=O)[O-]	232788982	960297212	/nfs/dbraw/zinc/29/72/12/960297212.db2.gz	HQLXQGSZHATWMS-YUMQZZPRSA-N	-1	0	190.308	2.485	20	0		AEADRM
CCSCc1cccc(C(=O)[O-])n1	233818769	960328294	/nfs/dbraw/zinc/32/82/94/960328294.db2.gz	QZVFLDKKJQTTMI-UHFFFAOYSA-N	-1	0	197.259	2.033	20	0		AEADRM
CC(C)Cc1csc(C(=O)[O-])n1	257898024	961354787	/nfs/dbraw/zinc/35/47/87/961354787.db2.gz	OKCOJXJMWZLXCR-UHFFFAOYSA-N	-1	0	185.248	2.040	20	0		AEADRM
CC(C)C(C)(C)SCC(=O)[O-]	1588811911	961523566	/nfs/dbraw/zinc/52/35/66/961523566.db2.gz	DOYCBZQDXJBTJD-UHFFFAOYSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC(C)SCS[C@@H](C)C(=O)[O-]	1588942736	962546890	/nfs/dbraw/zinc/54/68/90/962546890.db2.gz	CCQYPRGPICPBTD-LURJTMIESA-N	-1	0	194.321	2.292	20	0		AEADRM
CC(C)SCS[C@H](C)C(=O)[O-]	1588942752	962548164	/nfs/dbraw/zinc/54/81/64/962548164.db2.gz	CCQYPRGPICPBTD-ZCFIWIBFSA-N	-1	0	194.321	2.292	20	0		AEADRM
CCc1ccc(NCC(=O)[O-])cc1C	300877259	963038967	/nfs/dbraw/zinc/03/89/67/963038967.db2.gz	LZUFVQFIZYGTHW-UHFFFAOYSA-N	-1	0	193.246	2.054	20	0		AEADRM
CCc1cc(NCC(=O)[O-])ccc1C	300944872	963044473	/nfs/dbraw/zinc/04/44/73/963044473.db2.gz	YLGVASLNTAZNBS-UHFFFAOYSA-N	-1	0	193.246	2.054	20	0		AEADRM
C[C@H](CC(=O)[O-])SCCCCF	308053322	963256357	/nfs/dbraw/zinc/25/63/57/963256357.db2.gz	SXVJCQDOBFYUQV-SSDOTTSWSA-N	-1	0	194.271	2.333	20	0		AEADRM
C[C@@H](CC(=O)[O-])SCCCCF	308053325	963256809	/nfs/dbraw/zinc/25/68/09/963256809.db2.gz	SXVJCQDOBFYUQV-ZETCQYMHSA-N	-1	0	194.271	2.333	20	0		AEADRM
O=C([O-])CCS[C@H]1C=CCCC1	123237335	967617647	/nfs/dbraw/zinc/61/76/47/967617647.db2.gz	MIRDVAZULIBZGJ-QMMMGPOBSA-N	-1	0	186.276	2.303	20	0		AEADRM
O=C([O-])CCS[C@@H]1C=CCCC1	123237616	967618070	/nfs/dbraw/zinc/61/80/70/967618070.db2.gz	MIRDVAZULIBZGJ-MRVPVSSYSA-N	-1	0	186.276	2.303	20	0		AEADRM
CCC[C@H](C)SCCC(=O)[O-]	145157431	967645008	/nfs/dbraw/zinc/64/50/08/967645008.db2.gz	SGADSJRXIXWQQM-ZETCQYMHSA-N	-1	0	176.281	2.383	20	0		AEADRM
CCC[C@@H](C)SCCC(=O)[O-]	145157229	967645206	/nfs/dbraw/zinc/64/52/06/967645206.db2.gz	SGADSJRXIXWQQM-SSDOTTSWSA-N	-1	0	176.281	2.383	20	0		AEADRM
CC[C@H](SCCC1CC1)C(=O)[O-]	162303483	967658036	/nfs/dbraw/zinc/65/80/36/967658036.db2.gz	CLQAIHDINFVPTH-QMMMGPOBSA-N	-1	0	188.292	2.383	20	0		AEADRM
CC[C@@H](SCC1CCC1)C(=O)[O-]	162327851	967658540	/nfs/dbraw/zinc/65/85/40/967658540.db2.gz	CRYUQVVVLRJPRV-MRVPVSSYSA-N	-1	0	188.292	2.383	20	0		AEADRM
CC[C@@H](SCCC1CC1)C(=O)[O-]	162303595	967658657	/nfs/dbraw/zinc/65/86/57/967658657.db2.gz	CLQAIHDINFVPTH-MRVPVSSYSA-N	-1	0	188.292	2.383	20	0		AEADRM
CC[C@H](SCC1CCC1)C(=O)[O-]	162327743	967658721	/nfs/dbraw/zinc/65/87/21/967658721.db2.gz	CRYUQVVVLRJPRV-QMMMGPOBSA-N	-1	0	188.292	2.383	20	0		AEADRM
O=C([O-])CCSCCCCCF	308023839	967927001	/nfs/dbraw/zinc/92/70/01/967927001.db2.gz	WDQCAPKJKGKMHD-UHFFFAOYSA-N	-1	0	194.271	2.334	20	0		AEADRM
O=C([O-])CCSCCC1CCC1	398524833	968270745	/nfs/dbraw/zinc/27/07/45/968270745.db2.gz	OYIVJKIHROIZNG-UHFFFAOYSA-N	-1	0	188.292	2.385	20	0		AEADRM
O=C([O-])CCSCCCC1CC1	406022992	968333885	/nfs/dbraw/zinc/33/38/85/968333885.db2.gz	HYVVOYIEHGWWBD-UHFFFAOYSA-N	-1	0	188.292	2.385	20	0		AEADRM
CC(C)=CCCSCC(=O)[O-]	697616960	968965925	/nfs/dbraw/zinc/96/59/25/968965925.db2.gz	DNSHJBACCHPKRF-UHFFFAOYSA-N	-1	0	174.265	2.161	20	0		AEADRM
CCC[C@H](CC)SCC(=O)[O-]	1610195231	970697582	/nfs/dbraw/zinc/69/75/82/970697582.db2.gz	FGTDTUGQOSTRBT-ZETCQYMHSA-N	-1	0	176.281	2.383	20	0		AEADRM
CCC[C@@H](CC)SCC(=O)[O-]	1610195230	970697843	/nfs/dbraw/zinc/69/78/43/970697843.db2.gz	FGTDTUGQOSTRBT-SSDOTTSWSA-N	-1	0	176.281	2.383	20	0		AEADRM
CC(C)CCn1[n-]c(C2CC2)cc1=O	109279618	1169145376	/nfs/dbraw/zinc/14/53/76/1169145376.db2.gz	WBAYSYUQVGJZMV-UHFFFAOYSA-N	-1	0	194.278	2.031	20	0		AEADRM
Cc1ccc([C@H](C)C(=O)[O-])c(F)c1	84447255	673975897	/nfs/dbraw/zinc/97/58/97/673975897.db2.gz	NXAIEKREBBQLJG-ZETCQYMHSA-N	-1	0	182.194	2.322	20	0		AEADRM
Cc1ccc([C@@H](C)C(=O)[O-])c(F)c1	84447253	673975968	/nfs/dbraw/zinc/97/59/68/673975968.db2.gz	NXAIEKREBBQLJG-SSDOTTSWSA-N	-1	0	182.194	2.322	20	0		AEADRM
CCCn1[n-]c(C2CCCC2)cc1=O	127233549	674043815	/nfs/dbraw/zinc/04/38/15/674043815.db2.gz	PMHYHUPTKOAPEO-UHFFFAOYSA-N	-1	0	194.278	2.175	20	0		AEADRM
C[C@@H](SCC1(C)CCC1)C(=O)[O-]	379317645	971633907	/nfs/dbraw/zinc/63/39/07/971633907.db2.gz	GSVSHYCHWVHYFQ-SSDOTTSWSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@H](SCC1(C)CCC1)C(=O)[O-]	379317646	971634102	/nfs/dbraw/zinc/63/41/02/971634102.db2.gz	GSVSHYCHWVHYFQ-ZETCQYMHSA-N	-1	0	188.292	2.383	20	0		AEADRM
[O-]c1cc(C(F)F)cnc1Cl	238674087	1169421312	/nfs/dbraw/zinc/42/13/12/1169421312.db2.gz	ABTBMKLIWKMOKR-UHFFFAOYSA-N	-1	0	179.553	2.378	20	0		AEADRM
CC(C)SCSCCC(=O)[O-]	1603088212	972162576	/nfs/dbraw/zinc/16/25/76/972162576.db2.gz	VQJZUKXFYDKNGX-UHFFFAOYSA-N	-1	0	194.321	2.293	20	0		AEADRM
C[Si](C)(C)CSCCC(=O)[O-]	1605064454	972684986	/nfs/dbraw/zinc/68/49/86/972684986.db2.gz	UNZSVGWZBYBEAR-UHFFFAOYSA-N	-1	0	192.356	2.072	20	0		AEADRM
CC1CC(CSCCC(=O)[O-])C1	1603376043	972932058	/nfs/dbraw/zinc/93/20/58/972932058.db2.gz	XZRDWGAGIMJWQU-UHFFFAOYSA-N	-1	0	188.292	2.240	20	0		AEADRM
C[C@@H]1CC[C@H](SCCC(=O)[O-])C1	1603398098	973039883	/nfs/dbraw/zinc/03/98/83/973039883.db2.gz	SNJRQRSELMKGEC-SFYZADRCSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@@H]1CC[C@@H](SCCC(=O)[O-])C1	1603398095	973039903	/nfs/dbraw/zinc/03/99/03/973039903.db2.gz	SNJRQRSELMKGEC-HTQZYQBOSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@H]1CC[C@H](SCCC(=O)[O-])C1	1603398099	973039928	/nfs/dbraw/zinc/03/99/28/973039928.db2.gz	SNJRQRSELMKGEC-YUMQZZPRSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@H]1CC[C@@H](SCCC(=O)[O-])C1	1603398096	973039967	/nfs/dbraw/zinc/03/99/67/973039967.db2.gz	SNJRQRSELMKGEC-JGVFFNPUSA-N	-1	0	188.292	2.383	20	0		AEADRM
Cc1onc(CC(C)(C)C)c1C(=O)[O-]	69969358	566260192	/nfs/dbraw/zinc/26/01/92/566260192.db2.gz	QJWKYOZBEAIZMB-UHFFFAOYSA-N	-1	0	197.234	2.270	20	0		AEADRM
Cn1ccc2cccc([S-])c21	143728323	566266104	/nfs/dbraw/zinc/26/61/04/566266104.db2.gz	PUAXFZQURPCASQ-UHFFFAOYSA-N	-1	0	163.245	2.467	20	0		AEADRM
CC[C@H](C)c1cc(=O)n(CC2CC2)[n-]1	1330068112	1170276750	/nfs/dbraw/zinc/27/67/50/1170276750.db2.gz	RXRYMPHAGUVAPZ-QMMMGPOBSA-N	-1	0	194.278	2.031	20	0		AEADRM
CC[C@@H](C)c1cc(=O)n(CC2CC2)[n-]1	1330068111	1170278432	/nfs/dbraw/zinc/27/84/32/1170278432.db2.gz	RXRYMPHAGUVAPZ-MRVPVSSYSA-N	-1	0	194.278	2.031	20	0		AEADRM
Cc1nc(C(=O)[O-])cn1C1CCCC1	1600685382	1170775538	/nfs/dbraw/zinc/77/55/38/1170775538.db2.gz	JKBDVGYDSHXJOT-UHFFFAOYSA-N	-1	0	194.234	2.005	20	0		AEADRM
O=C([O-])[C@@H](SC1CCC1)C1CC1	1601692124	1170776989	/nfs/dbraw/zinc/77/69/89/1170776989.db2.gz	VKKQVSVZECAYJC-QMMMGPOBSA-N	-1	0	186.276	2.135	20	0		AEADRM
O=C([O-])[C@H](SC1CCC1)C1CC1	1601692118	1170777117	/nfs/dbraw/zinc/77/71/17/1170777117.db2.gz	VKKQVSVZECAYJC-MRVPVSSYSA-N	-1	0	186.276	2.135	20	0		AEADRM
O=C([O-])CSC[C@H]1C[C@H]2C=C[C@@H]1C2	1602097339	1170777200	/nfs/dbraw/zinc/77/72/00/1170777200.db2.gz	NAJTZXFNSOOACQ-DJLDLDEBSA-N	-1	0	198.287	2.016	20	0		AEADRM
O=C([O-])CSC[C@@H]1C[C@H]2C=C[C@@H]1C2	1602097340	1170778635	/nfs/dbraw/zinc/77/86/35/1170778635.db2.gz	NAJTZXFNSOOACQ-YIZRAAEISA-N	-1	0	198.287	2.016	20	0		AEADRM
C[C@H](CS[C@H](C)C1CC1)C(=O)[O-]	1604212838	1170789188	/nfs/dbraw/zinc/78/91/88/1170789188.db2.gz	AYZXFSNGGVMQDP-RNFRBKRXSA-N	-1	0	188.292	2.239	20	0		AEADRM
C[C@H](CS[C@@H](C)C1CC1)C(=O)[O-]	1604212839	1170790160	/nfs/dbraw/zinc/79/01/60/1170790160.db2.gz	AYZXFSNGGVMQDP-RQJHMYQMSA-N	-1	0	188.292	2.239	20	0		AEADRM
C[C@@H](CS[C@H](C)C1CC1)C(=O)[O-]	1604212836	1170790446	/nfs/dbraw/zinc/79/04/46/1170790446.db2.gz	AYZXFSNGGVMQDP-NKWVEPMBSA-N	-1	0	188.292	2.239	20	0		AEADRM
C[C@H](SC[C@H](C)C(=O)[O-])C1CC1	1604212819	1170790816	/nfs/dbraw/zinc/79/08/16/1170790816.db2.gz	AYZXFSNGGVMQDP-BQBZGAKWSA-N	-1	0	188.292	2.239	20	0		AEADRM
CCCC[C@H](SCCF)C(=O)[O-]	1605251789	1170791675	/nfs/dbraw/zinc/79/16/75/1170791675.db2.gz	UKYHZKBULRTKFE-ZETCQYMHSA-N	-1	0	194.271	2.333	20	0		AEADRM
CCCC[C@@H](SCCF)C(=O)[O-]	1605251784	1170791963	/nfs/dbraw/zinc/79/19/63/1170791963.db2.gz	UKYHZKBULRTKFE-SSDOTTSWSA-N	-1	0	194.271	2.333	20	0		AEADRM
CCCCCn1cc(C(=O)[O-])nc1C	1605272983	1170792739	/nfs/dbraw/zinc/79/27/39/1170792739.db2.gz	XWIUJIBMDRCJTD-UHFFFAOYSA-N	-1	0	196.250	2.080	20	0		AEADRM
CNc1c(Cl)ccc(C(=O)[O-])c1C	1606309060	1170795728	/nfs/dbraw/zinc/79/57/28/1170795728.db2.gz	UNXNVPQIQJGMRL-UHFFFAOYSA-N	-1	0	199.637	2.388	20	0		AEADRM
CCSCSC[C@H](C)C(=O)[O-]	1610052266	1170804091	/nfs/dbraw/zinc/80/40/91/1170804091.db2.gz	LVWKNIKRCZYOGL-LURJTMIESA-N	-1	0	194.321	2.151	20	0		AEADRM
CCSCSC[C@@H](C)C(=O)[O-]	1610052267	1170804179	/nfs/dbraw/zinc/80/41/79/1170804179.db2.gz	LVWKNIKRCZYOGL-ZCFIWIBFSA-N	-1	0	194.321	2.151	20	0		AEADRM
CC(C)(CSCC1CC1)C(=O)[O-]	700312146	976945090	/nfs/dbraw/zinc/94/50/90/976945090.db2.gz	AUFBUKZFKLGAKV-UHFFFAOYSA-N	-1	0	188.292	2.240	20	0		AEADRM
C[C@H](CC(=O)[O-])SC[C@H]1C[C@H]1C	722532283	978145190	/nfs/dbraw/zinc/14/51/90/978145190.db2.gz	SXXZKCBNJUKXHY-BWZBUEFSSA-N	-1	0	188.292	2.239	20	0		AEADRM
C[C@H](CSC[C@H]1C[C@@H]1C)C(=O)[O-]	722530250	978145202	/nfs/dbraw/zinc/14/52/02/978145202.db2.gz	BCXWTZLVFMDCLO-XLPZGREQSA-N	-1	0	188.292	2.096	20	0		AEADRM
C[C@H](CSC[C@@H]1C[C@H]1C)C(=O)[O-]	722530248	978145228	/nfs/dbraw/zinc/14/52/28/978145228.db2.gz	BCXWTZLVFMDCLO-PRJMDXOYSA-N	-1	0	188.292	2.096	20	0		AEADRM
C[C@H](CSC[C@H]1C[C@H]1C)C(=O)[O-]	722530247	978145252	/nfs/dbraw/zinc/14/52/52/978145252.db2.gz	BCXWTZLVFMDCLO-BWZBUEFSSA-N	-1	0	188.292	2.096	20	0		AEADRM
C[C@H]1C[C@@H]1CS[C@H](C)CC(=O)[O-]	722532288	978145273	/nfs/dbraw/zinc/14/52/73/978145273.db2.gz	SXXZKCBNJUKXHY-XLPZGREQSA-N	-1	0	188.292	2.239	20	0		AEADRM
C[C@H]1C[C@H]1CS[C@H](C)CC(=O)[O-]	722532286	978145308	/nfs/dbraw/zinc/14/53/08/978145308.db2.gz	SXXZKCBNJUKXHY-RNJXMRFFSA-N	-1	0	188.292	2.239	20	0		AEADRM
C[C@H](CSC[C@@H]1C[C@@H]1C)C(=O)[O-]	722530249	978145350	/nfs/dbraw/zinc/14/53/50/978145350.db2.gz	BCXWTZLVFMDCLO-RNJXMRFFSA-N	-1	0	188.292	2.096	20	0		AEADRM
C[C@H](CC(=O)[O-])SC[C@@H]1C[C@H]1C	722532285	978145407	/nfs/dbraw/zinc/14/54/07/978145407.db2.gz	SXXZKCBNJUKXHY-PRJMDXOYSA-N	-1	0	188.292	2.239	20	0		AEADRM
CC[C@@H]1C[C@H]1CS[C@H](C)C(=O)[O-]	723063247	978171774	/nfs/dbraw/zinc/17/17/74/978171774.db2.gz	FSLSJJMTQAWOOJ-PRJMDXOYSA-N	-1	0	188.292	2.239	20	0		AEADRM
CC[C@@H]1C[C@H]1CS[C@@H](C)C(=O)[O-]	723063250	978172292	/nfs/dbraw/zinc/17/22/92/978172292.db2.gz	FSLSJJMTQAWOOJ-RNJXMRFFSA-N	-1	0	188.292	2.239	20	0		AEADRM
C[C@@H](CSC/C=C\Cl)C(=O)[O-]	212339144	571680686	/nfs/dbraw/zinc/68/06/86/571680686.db2.gz	RFHPIRIORLIHJV-GFNSNHMOSA-N	-1	0	194.683	2.193	20	0		AEADRM
C[C@H](CSC/C=C\Cl)C(=O)[O-]	212339212	571680797	/nfs/dbraw/zinc/68/07/97/571680797.db2.gz	RFHPIRIORLIHJV-VROIDLATSA-N	-1	0	194.683	2.193	20	0		AEADRM
CC(C)CCn1[n-]c(C(C)C)cc1=O	104681050	571705930	/nfs/dbraw/zinc/70/59/30/571705930.db2.gz	WYCWOBFLSUKZQC-UHFFFAOYSA-N	-1	0	196.294	2.277	20	0		AEADRM
CCCc1cc(=O)n(CCC(C)C)[n-]1	104681057	571707883	/nfs/dbraw/zinc/70/78/83/571707883.db2.gz	JQUQCCODTVMEQN-UHFFFAOYSA-N	-1	0	196.294	2.421	20	0		AEADRM
C[C@H](CSCC(=O)[O-])C(C)(C)C	710808351	571733060	/nfs/dbraw/zinc/73/30/60/571733060.db2.gz	KHKXYENUOVGLKC-SSDOTTSWSA-N	-1	0	190.308	2.486	20	0		AEADRM
C[C@@H](CSCC(=O)[O-])C(C)(C)C	710808352	571732515	/nfs/dbraw/zinc/73/25/15/571732515.db2.gz	KHKXYENUOVGLKC-ZETCQYMHSA-N	-1	0	190.308	2.486	20	0		AEADRM
Cc1ccc(SCC(=O)[O-])s1	140246042	571790844	/nfs/dbraw/zinc/79/08/44/571790844.db2.gz	DZBHQIAUIXWUQZ-UHFFFAOYSA-N	-1	0	188.273	2.233	20	0		AEADRM
CC(=O)C=C([O-])c1cc(F)cc(F)c1	104451161	571796380	/nfs/dbraw/zinc/79/63/80/571796380.db2.gz	AICYNPVQTZAGPY-UHFFFAOYSA-N	-1	0	198.168	2.127	20	0		AEADRM
CC(=O)C=C([O-])c1cc(C)cc(C)c1	104455086	571797354	/nfs/dbraw/zinc/79/73/54/571797354.db2.gz	HJSNDSFJYWWMHF-UHFFFAOYSA-N	-1	0	190.242	2.465	20	0		AEADRM
CC(=O)C=C([O-])c1cccc(F)c1F	104451583	571798394	/nfs/dbraw/zinc/79/83/94/571798394.db2.gz	URIREYUAPQQWAQ-UHFFFAOYSA-N	-1	0	198.168	2.127	20	0		AEADRM
C[C@H](CSC/C=C/Cl)C(=O)[O-]	84877166	571819696	/nfs/dbraw/zinc/81/96/96/571819696.db2.gz	RFHPIRIORLIHJV-YRFDSLTASA-N	-1	0	194.683	2.193	20	0		AEADRM
CC(C)CSCC1(C(=O)[O-])CC1	214533242	571819945	/nfs/dbraw/zinc/81/99/45/571819945.db2.gz	GXJQUKXAWZTDIV-UHFFFAOYSA-N	-1	0	188.292	2.240	20	0		AEADRM
C[C@@H](CSC/C=C/Cl)C(=O)[O-]	84877164	571820957	/nfs/dbraw/zinc/82/09/57/571820957.db2.gz	RFHPIRIORLIHJV-SZKDQXIBSA-N	-1	0	194.683	2.193	20	0		AEADRM
O=C([O-])CSCCC1CCCC1	300726353	571861321	/nfs/dbraw/zinc/86/13/21/571861321.db2.gz	DHOLBKCMHKDUEA-UHFFFAOYSA-N	-1	0	188.292	2.385	20	0		AEADRM
CCNc1cc(Cl)cc(C(=O)[O-])c1	139187845	571895103	/nfs/dbraw/zinc/89/51/03/571895103.db2.gz	AVAUTVOLQIVLCO-UHFFFAOYSA-N	-1	0	199.637	2.470	20	0		AEADRM
C/C(=C\CSCC(C)C)C(=O)[O-]	214632879	571936743	/nfs/dbraw/zinc/93/67/43/571936743.db2.gz	LYJJLRCSMYCECU-XBXARRHUSA-N	-1	0	188.292	2.407	20	0		AEADRM
CC[C@@H](SCC(C)C)C(=O)[O-]	35232377	572019921	/nfs/dbraw/zinc/01/99/21/572019921.db2.gz	ZIKANLROJHNRAP-SSDOTTSWSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC[C@H](SCC(C)C)C(=O)[O-]	35232375	572019909	/nfs/dbraw/zinc/01/99/09/572019909.db2.gz	ZIKANLROJHNRAP-ZETCQYMHSA-N	-1	0	176.281	2.239	20	0		AEADRM
Cc1c(C(=O)[O-])ccc2c1C[C@@H](C)O2	14984964	572028485	/nfs/dbraw/zinc/02/84/85/572028485.db2.gz	BBZIMTDQSYOIJL-ZCFIWIBFSA-N	-1	0	192.214	2.017	20	0		AEADRM
Cc1c(C(=O)[O-])ccc2c1C[C@H](C)O2	14984966	572028897	/nfs/dbraw/zinc/02/88/97/572028897.db2.gz	BBZIMTDQSYOIJL-LURJTMIESA-N	-1	0	192.214	2.017	20	0		AEADRM
CC(C)CS[C@@H](C)CC(=O)[O-]	35741077	572030249	/nfs/dbraw/zinc/03/02/49/572030249.db2.gz	SDBIYBIIEULQHC-ZETCQYMHSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC(C)CS[C@H](C)CC(=O)[O-]	35741078	572030308	/nfs/dbraw/zinc/03/03/08/572030308.db2.gz	SDBIYBIIEULQHC-SSDOTTSWSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC[C@@H](C)S[C@H](C)CC(=O)[O-]	35741055	572030784	/nfs/dbraw/zinc/03/07/84/572030784.db2.gz	DNZKTNGNXGVURI-RNFRBKRXSA-N	-1	0	176.281	2.381	20	0		AEADRM
CC[C@H](C)S[C@@H](C)CC(=O)[O-]	35741054	572030822	/nfs/dbraw/zinc/03/08/22/572030822.db2.gz	DNZKTNGNXGVURI-BQBZGAKWSA-N	-1	0	176.281	2.381	20	0		AEADRM
CC[C@H](C)S[C@H](C)CC(=O)[O-]	35741056	572030935	/nfs/dbraw/zinc/03/09/35/572030935.db2.gz	DNZKTNGNXGVURI-NKWVEPMBSA-N	-1	0	176.281	2.381	20	0		AEADRM
CC[C@@H](C)S[C@@H](C)CC(=O)[O-]	35741053	572031338	/nfs/dbraw/zinc/03/13/38/572031338.db2.gz	DNZKTNGNXGVURI-RQJHMYQMSA-N	-1	0	176.281	2.381	20	0		AEADRM
CC[C@@H](C)SC[C@H](C)C(=O)[O-]	35756632	572036631	/nfs/dbraw/zinc/03/66/31/572036631.db2.gz	KYMUFIBLFDYWPE-NKWVEPMBSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC[C@H](C)SC[C@@H](C)C(=O)[O-]	35756630	572037626	/nfs/dbraw/zinc/03/76/26/572037626.db2.gz	KYMUFIBLFDYWPE-RQJHMYQMSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC[C@H](C)SC[C@H](C)C(=O)[O-]	35756634	572038036	/nfs/dbraw/zinc/03/80/36/572038036.db2.gz	KYMUFIBLFDYWPE-BQBZGAKWSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC[C@@H](C)SC[C@@H](C)C(=O)[O-]	35756628	572038850	/nfs/dbraw/zinc/03/88/50/572038850.db2.gz	KYMUFIBLFDYWPE-RNFRBKRXSA-N	-1	0	176.281	2.239	20	0		AEADRM
Cc1nc(CCCC(=O)[O-])sc1C	82531282	572045240	/nfs/dbraw/zinc/04/52/40/572045240.db2.gz	OSEGHEMVROFXIO-UHFFFAOYSA-N	-1	0	199.275	2.167	20	0		AEADRM
CCCCS[C@H](C)CC(=O)[O-]	36332640	572057996	/nfs/dbraw/zinc/05/79/96/572057996.db2.gz	VNSIOWKKCKKOMB-SSDOTTSWSA-N	-1	0	176.281	2.383	20	0		AEADRM
CCCCS[C@@H](C)CC(=O)[O-]	36332638	572059008	/nfs/dbraw/zinc/05/90/08/572059008.db2.gz	VNSIOWKKCKKOMB-ZETCQYMHSA-N	-1	0	176.281	2.383	20	0		AEADRM
CCCCSC[C@@H](C)C(=O)[O-]	36332641	572059101	/nfs/dbraw/zinc/05/91/01/572059101.db2.gz	XQBVFZHNYYWLQY-SSDOTTSWSA-N	-1	0	176.281	2.240	20	0		AEADRM
CCCCSC[C@H](C)C(=O)[O-]	36332643	572059640	/nfs/dbraw/zinc/05/96/40/572059640.db2.gz	XQBVFZHNYYWLQY-ZETCQYMHSA-N	-1	0	176.281	2.240	20	0		AEADRM
C/C(=C\C(=O)[O-])CSCC(C)C	82604007	572064775	/nfs/dbraw/zinc/06/47/75/572064775.db2.gz	UMBJGTFUBQXMDP-XBXARRHUSA-N	-1	0	188.292	2.407	20	0		AEADRM
CC(C)(C)CCSCC(=O)[O-]	36970307	572078675	/nfs/dbraw/zinc/07/86/75/572078675.db2.gz	BNHNSPPOBZBDFB-UHFFFAOYSA-N	-1	0	176.281	2.240	20	0		AEADRM
CCCN(C)c1ccccc1C(=O)[O-]	37098611	572093821	/nfs/dbraw/zinc/09/38/21/572093821.db2.gz	WQVWUYFVZOGPPD-UHFFFAOYSA-N	-1	0	193.246	2.231	20	0		AEADRM
CCCc1ccc(NCC(=O)[O-])cc1	37287418	572110386	/nfs/dbraw/zinc/11/03/86/572110386.db2.gz	YHIRJKLWOZKLQB-UHFFFAOYSA-N	-1	0	193.246	2.136	20	0		AEADRM
Cc1cc(C(=O)[O-])cnc1C(F)F	238530523	572112637	/nfs/dbraw/zinc/11/26/37/572112637.db2.gz	UPHONRUHONEECC-UHFFFAOYSA-N	-1	0	187.145	2.026	20	0		AEADRM
CCCc1cc(C(=O)[O-])n(C(C)C)n1	71495078	572119556	/nfs/dbraw/zinc/11/95/56/572119556.db2.gz	KKLGVNXSOPKVTP-UHFFFAOYSA-N	-1	0	196.250	2.115	20	0		AEADRM
C[C@H]1CC[C@@H](C)[C@@H](C)[C@@H]1C(=O)[O-]	238804048	572151296	/nfs/dbraw/zinc/15/12/96/572151296.db2.gz	BOWZYAJRWCYRFW-BZNPZCIMSA-N	-1	0	170.252	2.389	20	0		AEADRM
CC(C)=CCSC[C@@H](C)C(=O)[O-]	83051148	572188964	/nfs/dbraw/zinc/18/89/64/572188964.db2.gz	AKWPZSKKYBLTIH-MRVPVSSYSA-N	-1	0	188.292	2.407	20	0		AEADRM
CC(C)CCSC[C@H](C)C(=O)[O-]	83050812	572188995	/nfs/dbraw/zinc/18/89/95/572188995.db2.gz	QCEMPSJJFPSFPK-QMMMGPOBSA-N	-1	0	190.308	2.486	20	0		AEADRM
CC(C)CCSC[C@@H](C)C(=O)[O-]	83050810	572189882	/nfs/dbraw/zinc/18/98/82/572189882.db2.gz	QCEMPSJJFPSFPK-MRVPVSSYSA-N	-1	0	190.308	2.486	20	0		AEADRM
CC(C)=CCSC[C@H](C)C(=O)[O-]	83051147	572189516	/nfs/dbraw/zinc/18/95/16/572189516.db2.gz	AKWPZSKKYBLTIH-QMMMGPOBSA-N	-1	0	188.292	2.407	20	0		AEADRM
CC[C@H](C)CSC[C@H](C)C(=O)[O-]	83051294	572189560	/nfs/dbraw/zinc/18/95/60/572189560.db2.gz	OZTDDOUSCQQEPM-YUMQZZPRSA-N	-1	0	190.308	2.486	20	0		AEADRM
CC[C@@H](C)CSC[C@H](C)C(=O)[O-]	83051293	572189893	/nfs/dbraw/zinc/18/98/93/572189893.db2.gz	OZTDDOUSCQQEPM-SFYZADRCSA-N	-1	0	190.308	2.486	20	0		AEADRM
CC[C@H](C)CSC[C@@H](C)C(=O)[O-]	83051292	572189679	/nfs/dbraw/zinc/18/96/79/572189679.db2.gz	OZTDDOUSCQQEPM-JGVFFNPUSA-N	-1	0	190.308	2.486	20	0		AEADRM
CC[C@@H](C)CSC[C@@H](C)C(=O)[O-]	83051291	572190142	/nfs/dbraw/zinc/19/01/42/572190142.db2.gz	OZTDDOUSCQQEPM-HTQZYQBOSA-N	-1	0	190.308	2.486	20	0		AEADRM
Cc1cc([C@H](C)C(=O)[O-])ccc1F	19726364	572193135	/nfs/dbraw/zinc/19/31/35/572193135.db2.gz	AIPNVKMSSMXYLJ-ZETCQYMHSA-N	-1	0	182.194	2.322	20	0		AEADRM
CC(C)[C@@H](C(=O)[O-])c1ccco1	19726447	572194866	/nfs/dbraw/zinc/19/48/66/572194866.db2.gz	NWVJCTJHXGGBBV-MRVPVSSYSA-N	-1	0	168.192	2.104	20	0		AEADRM
CCc1ccccc1N[C@H](C)C(=O)[O-]	43626561	572203812	/nfs/dbraw/zinc/20/38/12/572203812.db2.gz	PTIOGXYSZKMFHD-MRVPVSSYSA-N	-1	0	193.246	2.134	20	0		AEADRM
Cc1c(F)cccc1N[C@@H](C)C(=O)[O-]	43628264	572205141	/nfs/dbraw/zinc/20/51/41/572205141.db2.gz	HRZPEZZRAMHABJ-ZETCQYMHSA-N	-1	0	197.209	2.019	20	0		AEADRM
CCc1ccccc1N[C@@H](C)C(=O)[O-]	43626558	572205923	/nfs/dbraw/zinc/20/59/23/572205923.db2.gz	PTIOGXYSZKMFHD-QMMMGPOBSA-N	-1	0	193.246	2.134	20	0		AEADRM
CCc1cccc(N[C@@H](C)C(=O)[O-])c1	43626591	572206169	/nfs/dbraw/zinc/20/61/69/572206169.db2.gz	HXLKKSLTNUMMGU-QMMMGPOBSA-N	-1	0	193.246	2.134	20	0		AEADRM
CCc1csc(C(=O)[O-])c1	20032383	572209215	/nfs/dbraw/zinc/20/92/15/572209215.db2.gz	YKIJVMPJDMKQTP-UHFFFAOYSA-N	-1	0	156.206	2.009	20	0		AEADRM
Cc1ccc2oc(CC(=O)[O-])cc2c1	20389344	572219692	/nfs/dbraw/zinc/21/96/92/572219692.db2.gz	XUAMMAMOJYGONA-UHFFFAOYSA-N	-1	0	190.198	2.368	20	0		AEADRM
CCCCCSC[C@@H](F)C(=O)[O-]	1595724003	982343260	/nfs/dbraw/zinc/34/32/60/982343260.db2.gz	JEYANGSDLHCENM-SSDOTTSWSA-N	-1	0	194.271	2.333	20	0		AEADRM
CCCCCSC[C@H](F)C(=O)[O-]	1595724004	982343472	/nfs/dbraw/zinc/34/34/72/982343472.db2.gz	JEYANGSDLHCENM-ZETCQYMHSA-N	-1	0	194.271	2.333	20	0		AEADRM
Cc1nc(C2CCCC2)[nH]c(=O)c1C	37947646	572235650	/nfs/dbraw/zinc/23/56/50/572235650.db2.gz	YPFARMLTTXDDQG-UHFFFAOYSA-N	-1	0	192.262	2.044	20	0		AEADRM
CC[C@H](Sc1ccncc1)C(=O)[O-]	87110021	572362393	/nfs/dbraw/zinc/36/23/93/572362393.db2.gz	VBKQUMDOOGCREU-QMMMGPOBSA-N	-1	0	197.259	2.037	20	0		AEADRM
CC[C@@H](Sc1ccncc1)C(=O)[O-]	87110022	572363180	/nfs/dbraw/zinc/36/31/80/572363180.db2.gz	VBKQUMDOOGCREU-MRVPVSSYSA-N	-1	0	197.259	2.037	20	0		AEADRM
CCC(CC)SCCC(=O)[O-]	87155934	572379929	/nfs/dbraw/zinc/37/99/29/572379929.db2.gz	VPUNTFOXYYBGHD-UHFFFAOYSA-N	-1	0	176.281	2.383	20	0		AEADRM
CCC(CC)S[C@H](C)C(=O)[O-]	87155933	572381525	/nfs/dbraw/zinc/38/15/25/572381525.db2.gz	KBDDWMIELSHPMY-ZCFIWIBFSA-N	-1	0	176.281	2.381	20	0		AEADRM
CCC(CC)S[C@@H](C)C(=O)[O-]	87155930	572381579	/nfs/dbraw/zinc/38/15/79/572381579.db2.gz	KBDDWMIELSHPMY-LURJTMIESA-N	-1	0	176.281	2.381	20	0		AEADRM
O=C([O-])CC[C@@H]1CCCCS1	76600536	572390590	/nfs/dbraw/zinc/39/05/90/572390590.db2.gz	QVMVIXHEENXJPK-ZETCQYMHSA-N	-1	0	174.265	2.137	20	0		AEADRM
O=C([O-])CC[C@H]1CCCCS1	76600539	572393413	/nfs/dbraw/zinc/39/34/13/572393413.db2.gz	QVMVIXHEENXJPK-SSDOTTSWSA-N	-1	0	174.265	2.137	20	0		AEADRM
CCSCc1ccc(C(=O)[O-])cn1	87223224	572404934	/nfs/dbraw/zinc/40/49/34/572404934.db2.gz	HGJYJAJYEUVXRN-UHFFFAOYSA-N	-1	0	197.259	2.033	20	0		AEADRM
Cc1cc(N[C@H](C)C(=O)[O-])ccc1F	61097679	572424591	/nfs/dbraw/zinc/42/45/91/572424591.db2.gz	VTJVAZFPYJNHBD-SSDOTTSWSA-N	-1	0	197.209	2.019	20	0		AEADRM
C[C@H](CSCC1CCC1)C(=O)[O-]	83837977	572433702	/nfs/dbraw/zinc/43/37/02/572433702.db2.gz	DXALJAMAQZSQLL-SSDOTTSWSA-N	-1	0	188.292	2.240	20	0		AEADRM
C[C@@H](CSCC1CCC1)C(=O)[O-]	83837975	572435397	/nfs/dbraw/zinc/43/53/97/572435397.db2.gz	DXALJAMAQZSQLL-ZETCQYMHSA-N	-1	0	188.292	2.240	20	0		AEADRM
CC1(C)OCc2cc(C(=O)[O-])ccc21	141365810	572483985	/nfs/dbraw/zinc/48/39/85/572483985.db2.gz	OOXWVOPFXKNUNZ-UHFFFAOYSA-N	-1	0	192.214	2.150	20	0		AEADRM
CC(C)CS[C@@H](C(=O)[O-])C1CC1	84090878	572494162	/nfs/dbraw/zinc/49/41/62/572494162.db2.gz	JACDFFTXUWMEGX-MRVPVSSYSA-N	-1	0	188.292	2.239	20	0		AEADRM
CC(C)CS[C@H](C(=O)[O-])C1CC1	84090875	572496082	/nfs/dbraw/zinc/49/60/82/572496082.db2.gz	JACDFFTXUWMEGX-QMMMGPOBSA-N	-1	0	188.292	2.239	20	0		AEADRM
Cc1ccc([C@@H](C(=O)[O-])C(C)C)cn1	62948448	572521490	/nfs/dbraw/zinc/52/14/90/572521490.db2.gz	PMYSWJSBSKBDRW-JTQLQIEISA-N	-1	0	193.246	2.214	20	0		AEADRM
O=C([O-])c1ccc(C2CCCC2)nc1	74272954	572528961	/nfs/dbraw/zinc/52/89/61/572528961.db2.gz	YZSICNRDDIFTGE-UHFFFAOYSA-N	-1	0	191.230	2.437	20	0		AEADRM
O=C([O-])c1nccc2cccc(F)c12	74273696	572533554	/nfs/dbraw/zinc/53/35/54/572533554.db2.gz	SIOFYZBIFCNSBR-UHFFFAOYSA-N	-1	0	191.161	2.072	20	0		AEADRM
C[C@H](CC(=O)[O-])SCCC1CC1	85157668	572685861	/nfs/dbraw/zinc/68/58/61/572685861.db2.gz	UTMULTOGCKHZCN-SSDOTTSWSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@@H](CC(=O)[O-])SC/C=C/Cl	85157458	572686207	/nfs/dbraw/zinc/68/62/07/572686207.db2.gz	UEBKVCHTUBBASO-SZKDQXIBSA-N	-1	0	194.683	2.335	20	0		AEADRM
C[C@H](CC(=O)[O-])SCC1CCC1	85157800	572687376	/nfs/dbraw/zinc/68/73/76/572687376.db2.gz	OSRVYZGXEIMWMQ-SSDOTTSWSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@@H](CC(=O)[O-])SCC1CCC1	85157798	572687447	/nfs/dbraw/zinc/68/74/47/572687447.db2.gz	OSRVYZGXEIMWMQ-ZETCQYMHSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@H](CC(=O)[O-])SC/C=C/Cl	85157460	572689241	/nfs/dbraw/zinc/68/92/41/572689241.db2.gz	UEBKVCHTUBBASO-YRFDSLTASA-N	-1	0	194.683	2.335	20	0		AEADRM
CC(=O)C(C)=C([O-])c1ccsc1	307344267	572705466	/nfs/dbraw/zinc/70/54/66/572705466.db2.gz	JSTTXZWZNRKXEK-ZCFIWIBFSA-N	-1	0	182.244	2.156	20	0		AEADRM
CC(=O)C(C)=C([O-])c1ccsc1	307344266	572706146	/nfs/dbraw/zinc/70/61/46/572706146.db2.gz	JSTTXZWZNRKXEK-LURJTMIESA-N	-1	0	182.244	2.156	20	0		AEADRM
O=C([O-])c1onc2ccc(Cl)cc12	39244622	572749178	/nfs/dbraw/zinc/74/91/78/572749178.db2.gz	NGFBHQXBFIUJCG-UHFFFAOYSA-N	-1	0	197.577	2.179	20	0		AEADRM
CC(C)C[C@@H](C)SCC(=O)[O-]	307919328	572768891	/nfs/dbraw/zinc/76/88/91/572768891.db2.gz	GOTSGVBAQWWNJX-SSDOTTSWSA-N	-1	0	176.281	2.239	20	0		AEADRM
Cc1cccc(N(C)C(=O)[O-])c1	83436380	572781838	/nfs/dbraw/zinc/78/18/38/572781838.db2.gz	DZFMIQZOBRPZNJ-UHFFFAOYSA-N	-1	0	165.192	2.109	20	0		AEADRM
CC(C)n1nc(C2CC2)cc1C(=O)[O-]	71495075	572832667	/nfs/dbraw/zinc/83/26/67/572832667.db2.gz	IKEJIZWQQQXNDT-UHFFFAOYSA-N	-1	0	194.234	2.040	20	0		AEADRM
CC(C)n1nc(C(=O)[O-])cc1C1CC1	71495086	572832843	/nfs/dbraw/zinc/83/28/43/572832843.db2.gz	QQIBAIDGOHUHHX-UHFFFAOYSA-N	-1	0	194.234	2.040	20	0		AEADRM
CC(C)c1cc(C(=O)[O-])n(C(C)C)n1	71495076	572834529	/nfs/dbraw/zinc/83/45/29/572834529.db2.gz	SZYHADWMNXYSAQ-UHFFFAOYSA-N	-1	0	196.250	2.286	20	0		AEADRM
Cc1c(Cl)ccc(O)c1C(=O)[O-]	118798553	572885803	/nfs/dbraw/zinc/88/58/03/572885803.db2.gz	ZBPZWBQOECFRND-UHFFFAOYSA-N	-1	0	186.594	2.052	20	0		AEADRM
CCCn1nc(C(C)C)cc1C(=O)[O-]	71507327	572899630	/nfs/dbraw/zinc/89/96/30/572899630.db2.gz	FKEVKWRWIZGSQA-UHFFFAOYSA-N	-1	0	196.250	2.115	20	0		AEADRM
CC[C@H](CCC(F)(F)F)C(=O)[O-]	86338842	572915492	/nfs/dbraw/zinc/91/54/92/572915492.db2.gz	INTDPODKZDKABH-RXMQYKEDSA-N	-1	0	184.157	2.440	20	0		AEADRM
CC[C@@H](CCC(F)(F)F)C(=O)[O-]	86338840	572915674	/nfs/dbraw/zinc/91/56/74/572915674.db2.gz	INTDPODKZDKABH-YFKPBYRVSA-N	-1	0	184.157	2.440	20	0		AEADRM
O=C([O-])c1ccc(OCCCF)cc1	88024011	572930310	/nfs/dbraw/zinc/93/03/10/572930310.db2.gz	YJDMPEWWKJHYFP-UHFFFAOYSA-N	-1	0	198.193	2.123	20	0		AEADRM
CC(C)C[C@@H](C)CSCC(=O)[O-]	238165756	572959612	/nfs/dbraw/zinc/95/96/12/572959612.db2.gz	MMPKQXATEPBHDD-MRVPVSSYSA-N	-1	0	190.308	2.486	20	0		AEADRM
CC(C)C[C@H](C)CSCC(=O)[O-]	238173418	572964605	/nfs/dbraw/zinc/96/46/05/572964605.db2.gz	MMPKQXATEPBHDD-QMMMGPOBSA-N	-1	0	190.308	2.486	20	0		AEADRM
C[C@@H]1C[C@@H](C(=O)[O-])Cc2ccccc21	113687187	573024336	/nfs/dbraw/zinc/02/43/36/573024336.db2.gz	HTFXEFSJPWDMSP-PSASIEDQSA-N	-1	0	190.242	2.437	20	0		AEADRM
Nc1ccc2ccc(C(=O)[O-])cc2c1	113831345	573035561	/nfs/dbraw/zinc/03/55/61/573035561.db2.gz	NBPYPKQPLKDTKB-UHFFFAOYSA-N	-1	0	187.198	2.120	20	0		AEADRM
CSCc1ccsc1C(=O)[O-]	82501428	573080883	/nfs/dbraw/zinc/08/08/83/573080883.db2.gz	QBQIOPDQIYWYJN-UHFFFAOYSA-N	-1	0	188.273	2.309	20	0		AEADRM
Cc1cnc2oc(=S)[n-]c2c1	114723898	573111770	/nfs/dbraw/zinc/11/17/70/573111770.db2.gz	CMLCMPZIAVMYRQ-UHFFFAOYSA-N	-1	0	166.205	2.194	20	0		AEADRM
Cc1cc(F)cc(N[C@H](C)C(=O)[O-])c1	85730042	573127316	/nfs/dbraw/zinc/12/73/16/573127316.db2.gz	JJICSQFWFKZKAR-SSDOTTSWSA-N	-1	0	197.209	2.019	20	0		AEADRM
CC(F)(F)CCCSCC(=O)[O-]	218636131	573127750	/nfs/dbraw/zinc/12/77/50/573127750.db2.gz	WAYABFUXFJMGQZ-UHFFFAOYSA-N	-1	0	198.234	2.240	20	0		AEADRM
Cc1cc(F)cc(N[C@@H](C)C(=O)[O-])c1	85730039	573130144	/nfs/dbraw/zinc/13/01/44/573130144.db2.gz	JJICSQFWFKZKAR-ZETCQYMHSA-N	-1	0	197.209	2.019	20	0		AEADRM
CCONC(=O)C[C@@H](C)CC(C)C	308304776	573198607	/nfs/dbraw/zinc/19/86/07/573198607.db2.gz	MWQSSLXDILWZJQ-VIFPVBQESA-N	-1	0	187.283	2.126	20	0		AEADRM
C[C@@H]1CC(=CC(=O)[O-])C[C@@H](C)C1	82830341	573217612	/nfs/dbraw/zinc/21/76/12/573217612.db2.gz	ZQPBVBBBXWHLAP-YUMQZZPRSA-N	-1	0	168.236	2.454	20	0		AEADRM
C[C@H]1CC(=CC(=O)[O-])C[C@H](C)C1	82830342	573221682	/nfs/dbraw/zinc/22/16/82/573221682.db2.gz	ZQPBVBBBXWHLAP-HTQZYQBOSA-N	-1	0	168.236	2.454	20	0		AEADRM
Cc1ccsc1C(C)(C)C(=O)[O-]	74283151	573301370	/nfs/dbraw/zinc/30/13/70/573301370.db2.gz	OQSSYLZUJIBDHF-UHFFFAOYSA-N	-1	0	184.260	2.419	20	0		AEADRM
CCCCCn1cc(C)c(C(=O)[O-])n1	308544342	573307914	/nfs/dbraw/zinc/30/79/14/573307914.db2.gz	PAMQZHGFFAEQAD-UHFFFAOYSA-N	-1	0	196.250	2.080	20	0		AEADRM
Cc1ccc(C(C)(C)C(=O)[O-])c(F)c1	106873147	573315551	/nfs/dbraw/zinc/31/55/51/573315551.db2.gz	KTIJZVKCPJEVIN-UHFFFAOYSA-N	-1	0	196.221	2.496	20	0		AEADRM
CC(C)Nc1ccc(C(=O)[O-])c(F)c1	106874051	573323509	/nfs/dbraw/zinc/32/35/09/573323509.db2.gz	OCPGJDMDKIOCSS-UHFFFAOYSA-N	-1	0	197.209	2.344	20	0		AEADRM
Cc1cc([C@H](F)C(=O)[O-])ccc1F	86242882	573327225	/nfs/dbraw/zinc/32/72/25/573327225.db2.gz	PDEDJWURTVSTLH-QMMMGPOBSA-N	-1	0	186.157	2.229	20	0		AEADRM
Cc1cc([C@H](F)C(=O)[O-])cs1	86243068	573327376	/nfs/dbraw/zinc/32/73/76/573327376.db2.gz	OQAUOXTWNJECME-LURJTMIESA-N	-1	0	174.196	2.152	20	0		AEADRM
Cc1ccc(F)c([C@@H](F)C(=O)[O-])c1	86242843	573327382	/nfs/dbraw/zinc/32/73/82/573327382.db2.gz	MEWNZNYMYLHJEO-MRVPVSSYSA-N	-1	0	186.157	2.229	20	0		AEADRM
Cc1ccc(F)c([C@H](F)C(=O)[O-])c1	86242842	573330099	/nfs/dbraw/zinc/33/00/99/573330099.db2.gz	MEWNZNYMYLHJEO-QMMMGPOBSA-N	-1	0	186.157	2.229	20	0		AEADRM
COc1ccc(C)cc1[C@@H](F)C(=O)[O-]	86242983	573330129	/nfs/dbraw/zinc/33/01/29/573330129.db2.gz	QEOKPQIBMPGEDI-SECBINFHSA-N	-1	0	198.193	2.099	20	0		AEADRM
Cc1ccc([C@H](F)C(=O)[O-])cc1C	86242938	573330239	/nfs/dbraw/zinc/33/02/39/573330239.db2.gz	AEWFJFOPLZNILQ-VIFPVBQESA-N	-1	0	182.194	2.399	20	0		AEADRM
Cc1cc(F)ccc1[C@H](F)C(=O)[O-]	86242876	573330349	/nfs/dbraw/zinc/33/03/49/573330349.db2.gz	BGMHZDCIENWPNZ-QMMMGPOBSA-N	-1	0	186.157	2.229	20	0		AEADRM
Cc1ccc([C@H](F)C(=O)[O-])s1	86243084	573330389	/nfs/dbraw/zinc/33/03/89/573330389.db2.gz	BTJOLYIVWIXAJE-LURJTMIESA-N	-1	0	174.196	2.152	20	0		AEADRM
COc1ccc([C@@H](F)C(=O)[O-])c(C)c1	86243073	573330403	/nfs/dbraw/zinc/33/04/03/573330403.db2.gz	ZLNCBZHQMVUXPY-SECBINFHSA-N	-1	0	198.193	2.099	20	0		AEADRM
O=C([O-])C1(CCC(F)(F)F)CC1	86350472	573378405	/nfs/dbraw/zinc/37/84/05/573378405.db2.gz	FODJYOZJXPMVGO-UHFFFAOYSA-N	-1	0	182.141	2.194	20	0		AEADRM
CC[C@H](C)CS[C@@H](C)C(=O)[O-]	50423402	573422369	/nfs/dbraw/zinc/42/23/69/573422369.db2.gz	QGJSJFAVRZZFBD-BQBZGAKWSA-N	-1	0	176.281	2.239	20	0		AEADRM
Cc1cnccc1[C@@H](C(=O)[O-])C(C)C	83278709	573454995	/nfs/dbraw/zinc/45/49/95/573454995.db2.gz	FXBJJKMEPBHPGQ-JTQLQIEISA-N	-1	0	193.246	2.214	20	0		AEADRM
COc1ccc([C@@H](C)C(=O)[O-])c(F)c1	75068296	573471163	/nfs/dbraw/zinc/47/11/63/573471163.db2.gz	VZBJPBLTUDWWAC-ZCFIWIBFSA-N	-1	0	198.193	2.022	20	0		AEADRM
O=C([O-])CCc1csc(Cl)c1	75086646	573476572	/nfs/dbraw/zinc/47/65/72/573476572.db2.gz	BYHQUADDJUYNHA-UHFFFAOYSA-N	-1	0	190.651	2.419	20	0		AEADRM
Cc1cc(C(F)(F)C(=O)[O-])cs1	83447115	573510562	/nfs/dbraw/zinc/51/05/62/573510562.db2.gz	DZHIRCMWKBRUDB-UHFFFAOYSA-N	-1	0	192.186	2.233	20	0		AEADRM
CC(C)=CC(=O)Nc1ccccc1O	75290241	573516389	/nfs/dbraw/zinc/51/63/89/573516389.db2.gz	ITGLOSMVSGOURW-UHFFFAOYSA-N	-1	0	191.230	2.297	20	0		AEADRM
Cc1cc(F)cc(C(C)(C)C(=O)[O-])c1	83610032	573570920	/nfs/dbraw/zinc/57/09/20/573570920.db2.gz	VVVXVDNVQICUJX-UHFFFAOYSA-N	-1	0	196.221	2.496	20	0		AEADRM
O=C([O-])C(F)(F)[C@@H](F)C1CCCC1	257832423	573574205	/nfs/dbraw/zinc/57/42/05/573574205.db2.gz	JSRNPHQXLJEVTK-LURJTMIESA-N	-1	0	196.168	2.235	20	0		AEADRM
O=C([O-])[C@@H]1CCCC12CCCC2	107404318	573577665	/nfs/dbraw/zinc/57/76/65/573577665.db2.gz	DDZKLYHVPRGSNV-QMMMGPOBSA-N	-1	0	168.236	2.432	20	0		AEADRM
O=C([O-])[C@H]1CCCC12CCCC2	107404316	573578611	/nfs/dbraw/zinc/57/86/11/573578611.db2.gz	DDZKLYHVPRGSNV-MRVPVSSYSA-N	-1	0	168.236	2.432	20	0		AEADRM
Cc1cc(F)cc([C@H](F)C(=O)[O-])c1	86692598	573580027	/nfs/dbraw/zinc/58/00/27/573580027.db2.gz	LZPJQVLOLYRYTP-QMMMGPOBSA-N	-1	0	186.157	2.229	20	0		AEADRM
Cc1cc(F)cc([C@@H](F)C(=O)[O-])c1	86692599	573580856	/nfs/dbraw/zinc/58/08/56/573580856.db2.gz	LZPJQVLOLYRYTP-MRVPVSSYSA-N	-1	0	186.157	2.229	20	0		AEADRM
O=C([O-])[C@H](F)c1cc(F)cc(F)c1	83822444	573660209	/nfs/dbraw/zinc/66/02/09/573660209.db2.gz	MZVNGSGHYLFNHX-SSDOTTSWSA-N	-1	0	190.120	2.060	20	0		AEADRM
Cc1cccc(Cl)c1NCC(=O)[O-]	83822679	573660247	/nfs/dbraw/zinc/66/02/47/573660247.db2.gz	HTDMCULMJIQJHE-UHFFFAOYSA-N	-1	0	199.637	2.145	20	0		AEADRM
O=C([O-])CC[C@@H]1COc2ccccc21	83823189	573660783	/nfs/dbraw/zinc/66/07/83/573660783.db2.gz	OUJRVVBOYWFQKM-MRVPVSSYSA-N	-1	0	192.214	2.027	20	0		AEADRM
O=C([O-])CC[C@H]1COc2ccccc21	83823191	573660899	/nfs/dbraw/zinc/66/08/99/573660899.db2.gz	OUJRVVBOYWFQKM-QMMMGPOBSA-N	-1	0	192.214	2.027	20	0		AEADRM
CC1(C)C[C@@H](CC(=O)[O-])C(C)(C)O1	83822448	573660915	/nfs/dbraw/zinc/66/09/15/573660915.db2.gz	BXTJBUVMNPYDFT-SSDOTTSWSA-N	-1	0	186.251	2.055	20	0		AEADRM
CC1(C)C[C@H](CC(=O)[O-])C(C)(C)O1	83822446	573661348	/nfs/dbraw/zinc/66/13/48/573661348.db2.gz	BXTJBUVMNPYDFT-ZETCQYMHSA-N	-1	0	186.251	2.055	20	0		AEADRM
O=C([O-])[C@@H](F)c1cc(F)cc(F)c1	83822443	573661357	/nfs/dbraw/zinc/66/13/57/573661357.db2.gz	MZVNGSGHYLFNHX-ZETCQYMHSA-N	-1	0	190.120	2.060	20	0		AEADRM
C[C@H](CCC(F)(F)F)C(=O)[O-]	83823339	573666119	/nfs/dbraw/zinc/66/61/19/573666119.db2.gz	PPOLMOVJCMRNMT-SCSAIBSYSA-N	-1	0	170.130	2.050	20	0		AEADRM
O=C([O-])c1ccc(C2CCCC2)[nH]1	108266333	573709882	/nfs/dbraw/zinc/70/98/82/573709882.db2.gz	UDQOXTJXKBEOBH-UHFFFAOYSA-N	-1	0	179.219	2.371	20	0		AEADRM
Cc1ccc([C@@](C)(F)C(=O)[O-])cc1	108294433	573737575	/nfs/dbraw/zinc/73/75/75/573737575.db2.gz	SAXFRWWMSZTQMA-SNVBAGLBSA-N	-1	0	182.194	2.264	20	0		AEADRM
Cc1ccc(C(C)(C)C(=O)[O-])s1	84006198	573740893	/nfs/dbraw/zinc/74/08/93/573740893.db2.gz	CDMPCDFLUCDAND-UHFFFAOYSA-N	-1	0	184.260	2.419	20	0		AEADRM
Cc1ccc(C(F)(F)C(=O)[O-])s1	84006148	573743897	/nfs/dbraw/zinc/74/38/97/573743897.db2.gz	BOAHTRACJUSHHL-UHFFFAOYSA-N	-1	0	192.186	2.233	20	0		AEADRM
Cc1ccsc1C(F)(F)C(=O)[O-]	87019153	573743982	/nfs/dbraw/zinc/74/39/82/573743982.db2.gz	VFSSCQJUHUTCCY-UHFFFAOYSA-N	-1	0	192.186	2.233	20	0		AEADRM
O=C([O-])[C@@H](F)c1ccc2c(c1)CCC2	108303666	573753135	/nfs/dbraw/zinc/75/31/35/573753135.db2.gz	WDSCIRMZNGAWIA-JTQLQIEISA-N	-1	0	194.205	2.271	20	0		AEADRM
Cc1n[n-]c(=NCCCC(C)(C)C)o1	393668679	573780740	/nfs/dbraw/zinc/78/07/40/573780740.db2.gz	PVEXZKXHJZSCGF-UHFFFAOYSA-N	-1	0	197.282	2.038	20	0		AEADRM
O=C([O-])[C@H](F)c1ccc(Cl)s1	87337130	573880310	/nfs/dbraw/zinc/88/03/10/573880310.db2.gz	ROLHDYFYOUFADU-RXMQYKEDSA-N	-1	0	194.614	2.497	20	0		AEADRM
CCNc1ccc(C(=O)[O-])c(C)c1	84445288	573892458	/nfs/dbraw/zinc/89/24/58/573892458.db2.gz	UETDBDAQDKZXRN-UHFFFAOYSA-N	-1	0	179.219	2.125	20	0		AEADRM
Cc1ccc([C@@H](C)C(=O)[O-])cc1F	84447256	573892640	/nfs/dbraw/zinc/89/26/40/573892640.db2.gz	HWQDKNPCABJJEN-SSDOTTSWSA-N	-1	0	182.194	2.322	20	0		AEADRM
Cc1ccc([C@H](C)C(=O)[O-])cc1F	84447258	573892899	/nfs/dbraw/zinc/89/28/99/573892899.db2.gz	HWQDKNPCABJJEN-ZETCQYMHSA-N	-1	0	182.194	2.322	20	0		AEADRM
CC1(C)C(CC(=O)[O-])C1(C)C	238233523	573992421	/nfs/dbraw/zinc/99/24/21/573992421.db2.gz	GPQOSLNEDHEXAR-UHFFFAOYSA-N	-1	0	156.225	2.143	20	0		AEADRM
C[C@H](SCC1CCCC1)C(=O)[O-]	48732284	574008922	/nfs/dbraw/zinc/00/89/22/574008922.db2.gz	OHCHYANQBRJXLQ-ZETCQYMHSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@@H](SCC1CCCC1)C(=O)[O-]	48732287	574010464	/nfs/dbraw/zinc/01/04/64/574010464.db2.gz	OHCHYANQBRJXLQ-SSDOTTSWSA-N	-1	0	188.292	2.383	20	0		AEADRM
CC1(C)CC[C@@H](CC(=O)[O-])C1	87772835	574027177	/nfs/dbraw/zinc/02/71/77/574027177.db2.gz	LLZLENNQIXPTJM-ZETCQYMHSA-N	-1	0	156.225	2.287	20	0		AEADRM
CC1(C)CC[C@H](CC(=O)[O-])C1	87772834	574027255	/nfs/dbraw/zinc/02/72/55/574027255.db2.gz	LLZLENNQIXPTJM-SSDOTTSWSA-N	-1	0	156.225	2.287	20	0		AEADRM
CCNc1cc(C(=O)[O-])c(C)cc1C	1596499780	984251080	/nfs/dbraw/zinc/25/10/80/984251080.db2.gz	RRJKZTOTCOQDLV-UHFFFAOYSA-N	-1	0	193.246	2.433	20	0		AEADRM
CCNc1ccc(CC)cc1C(=O)[O-]	1596501155	984253380	/nfs/dbraw/zinc/25/33/80/984253380.db2.gz	FRYLRKJYJKCUJP-UHFFFAOYSA-N	-1	0	193.246	2.379	20	0		AEADRM
CCNc1ccc(F)c(C(=O)[O-])c1C	1596504030	984257213	/nfs/dbraw/zinc/25/72/13/984257213.db2.gz	HCAXTZNJOHGJIT-UHFFFAOYSA-N	-1	0	197.209	2.264	20	0		AEADRM
C/C(=C/CSCC1CC1)C(=O)[O-]	1588991046	984913294	/nfs/dbraw/zinc/91/32/94/984913294.db2.gz	PUFAPAJXHAKDFB-DAXSKMNVSA-N	-1	0	186.276	2.161	20	0		AEADRM
C/C(=C\CSC1CCC1)C(=O)[O-]	1588990890	984913359	/nfs/dbraw/zinc/91/33/59/984913359.db2.gz	MISRFDZLTBJRBC-FNORWQNLSA-N	-1	0	186.276	2.303	20	0		AEADRM
C/C(=C/CSC1CCC1)C(=O)[O-]	1588990889	984913381	/nfs/dbraw/zinc/91/33/81/984913381.db2.gz	MISRFDZLTBJRBC-ALCCZGGFSA-N	-1	0	186.276	2.303	20	0		AEADRM
C/C(=C\CSCC1CC1)C(=O)[O-]	1588991047	984913391	/nfs/dbraw/zinc/91/33/91/984913391.db2.gz	PUFAPAJXHAKDFB-QPJJXVBHSA-N	-1	0	186.276	2.161	20	0		AEADRM
CCSCS[C@H](C)CC(=O)[O-]	1597264457	987290985	/nfs/dbraw/zinc/29/09/85/987290985.db2.gz	WIAHYFVPBGDICB-ZCFIWIBFSA-N	-1	0	194.321	2.293	20	0		AEADRM
CCSCS[C@@H](C)CC(=O)[O-]	1597264454	987291074	/nfs/dbraw/zinc/29/10/74/987291074.db2.gz	WIAHYFVPBGDICB-LURJTMIESA-N	-1	0	194.321	2.293	20	0		AEADRM
CS[C@H](CC(C)(C)C)C(=O)[O-]	1599784624	987901053	/nfs/dbraw/zinc/90/10/53/987901053.db2.gz	OEQAVIBRSLMRCT-ZCFIWIBFSA-N	-1	0	176.281	2.239	20	0		AEADRM
CS[C@@H](CC(C)(C)C)C(=O)[O-]	1599784623	987901212	/nfs/dbraw/zinc/90/12/12/987901212.db2.gz	OEQAVIBRSLMRCT-LURJTMIESA-N	-1	0	176.281	2.239	20	0		AEADRM
CSCSCC(C)(C)C(=O)[O-]	1599801945	988191053	/nfs/dbraw/zinc/19/10/53/988191053.db2.gz	MTXQFUNJNDXENP-UHFFFAOYSA-N	-1	0	194.321	2.151	20	0		AEADRM
CSCOc1ccc(C(=O)[O-])cc1	1599802002	988192481	/nfs/dbraw/zinc/19/24/81/988192481.db2.gz	PGNUYJXAWZATLA-UHFFFAOYSA-N	-1	0	198.243	2.084	20	0		AEADRM
CC(C)Nc1cccc(CC(=O)[O-])c1	86686177	486882972	/nfs/dbraw/zinc/88/29/72/486882972.db2.gz	MMKRLWBCXQFZLT-UHFFFAOYSA-N	-1	0	193.246	2.134	20	0		AEADRM
CC[C@@H](C)CCN=c1[n-]nc(C)s1	394404095	487270022	/nfs/dbraw/zinc/27/00/22/487270022.db2.gz	KUULNSQLSMQUNA-SSDOTTSWSA-N	-1	0	199.323	2.117	20	0		AEADRM
CC[C@H](C)CCN=c1[n-]nc(C)s1	394404098	487270072	/nfs/dbraw/zinc/27/00/72/487270072.db2.gz	KUULNSQLSMQUNA-ZETCQYMHSA-N	-1	0	199.323	2.117	20	0		AEADRM
O=C([O-])N1CCC2(CCCCC2)C1	144366368	582473302	/nfs/dbraw/zinc/47/33/02/582473302.db2.gz	XTOUKVVXBPEOCG-UHFFFAOYSA-N	-1	0	183.251	2.321	20	0		AEADRM
O=[S@]([O-])C1=Cc2ccccc2CC1	306176527	582476399	/nfs/dbraw/zinc/47/63/99/582476399.db2.gz	YGXTYKGFPCLMQY-UHFFFAOYSA-N	-1	0	194.255	2.195	20	0		AEADRM
CCOc1cc([S-])c(N)cc1F	82474527	582512925	/nfs/dbraw/zinc/51/29/25/582512925.db2.gz	RVNWWSCIBSIOQF-UHFFFAOYSA-N	-1	0	187.239	2.095	20	0		AEADRM
C[C@H]1Cc2ccccc2CN1C(=O)[O-]	142834852	582526116	/nfs/dbraw/zinc/52/61/16/582526116.db2.gz	OBZXYWZWELAIJI-QMMMGPOBSA-N	-1	0	191.230	2.111	20	0		AEADRM
C[C@H](NC(=O)[O-])C1CCCCC1	141539767	582523613	/nfs/dbraw/zinc/52/36/13/582523613.db2.gz	KJSIOFOGDHGFJN-ZETCQYMHSA-N	-1	0	171.240	2.223	20	0		AEADRM
C[C@@H](NC(=O)[O-])C1CCCCC1	141539579	582523728	/nfs/dbraw/zinc/52/37/28/582523728.db2.gz	KJSIOFOGDHGFJN-SSDOTTSWSA-N	-1	0	171.240	2.223	20	0		AEADRM
C=CCOc1ccc(NC(=O)[O-])cc1	142603154	582524667	/nfs/dbraw/zinc/52/46/67/582524667.db2.gz	YLJTULAZHKHOLY-UHFFFAOYSA-N	-1	0	193.202	2.341	20	0		AEADRM
C[C@@H]1Cc2ccccc2CN1C(=O)[O-]	142834635	582525730	/nfs/dbraw/zinc/52/57/30/582525730.db2.gz	OBZXYWZWELAIJI-MRVPVSSYSA-N	-1	0	191.230	2.111	20	0		AEADRM
Cc1cc(F)cc(C)c1[S@@](=O)[O-]	204260468	582546324	/nfs/dbraw/zinc/54/63/24/582546324.db2.gz	GQIVNKGJOKPOPD-UHFFFAOYSA-N	-1	0	188.223	2.023	20	0		AEADRM
Cc1ccc2cnccc2c1C(=O)[O-]	238531000	582552406	/nfs/dbraw/zinc/55/24/06/582552406.db2.gz	OFMFQCKAVYMADW-UHFFFAOYSA-N	-1	0	187.198	2.241	20	0		AEADRM
CC[C@H](C)n1[n-]c(CC2CC2)cc1=O	899356043	582561391	/nfs/dbraw/zinc/56/13/91/582561391.db2.gz	VUQFNHZNTAJWLO-QMMMGPOBSA-N	-1	0	194.278	2.173	20	0		AEADRM
CC[C@@H](C)n1[n-]c(CC2CC2)cc1=O	899356041	582561629	/nfs/dbraw/zinc/56/16/29/582561629.db2.gz	VUQFNHZNTAJWLO-MRVPVSSYSA-N	-1	0	194.278	2.173	20	0		AEADRM
CCc1ccc(CCNC(=O)[O-])cc1	149080383	582654618	/nfs/dbraw/zinc/65/46/18/582654618.db2.gz	ZJQAYRXLSAKVPL-UHFFFAOYSA-N	-1	0	193.246	2.059	20	0		AEADRM
CC[C@@H](C)CN(CC)C(=O)[O-]	828746472	582665572	/nfs/dbraw/zinc/66/55/72/582665572.db2.gz	DFPVQRZLSMFAAF-SSDOTTSWSA-N	-1	0	159.229	2.032	20	0		AEADRM
CC[C@H](C)CN(CC)C(=O)[O-]	828746474	582665846	/nfs/dbraw/zinc/66/58/46/582665846.db2.gz	DFPVQRZLSMFAAF-ZETCQYMHSA-N	-1	0	159.229	2.032	20	0		AEADRM
CC[C@@H](C)CONC(=O)CCC1CC1	816977218	582684746	/nfs/dbraw/zinc/68/47/46/582684746.db2.gz	UMPQDQBKERCABF-SECBINFHSA-N	-1	0	199.294	2.271	20	0		AEADRM
CC[C@H](C)CONC(=O)CCC1CC1	816977219	582685253	/nfs/dbraw/zinc/68/52/53/582685253.db2.gz	UMPQDQBKERCABF-VIFPVBQESA-N	-1	0	199.294	2.271	20	0		AEADRM
CC(C)(C)CCCNC(=O)[O-]	736248694	582686802	/nfs/dbraw/zinc/68/68/02/582686802.db2.gz	OSIKVLWOHUWGLE-UHFFFAOYSA-N	-1	0	159.229	2.080	20	0		AEADRM
CC(C)(NC(=O)[O-])c1cccs1	736339449	582686803	/nfs/dbraw/zinc/68/68/03/582686803.db2.gz	PYAUJJKNDCXNJQ-UHFFFAOYSA-N	-1	0	185.248	2.251	20	0		AEADRM
CC(C)(C)CCCCNC(=O)[O-]	736248642	582686917	/nfs/dbraw/zinc/68/69/17/582686917.db2.gz	MUROILMKZIFFOF-UHFFFAOYSA-N	-1	0	173.256	2.470	20	0		AEADRM
CC(C)(NC(=O)[O-])c1ccc(F)cc1	736339622	582687002	/nfs/dbraw/zinc/68/70/02/582687002.db2.gz	VKUMYXLKXHYORL-UHFFFAOYSA-N	-1	0	197.209	2.328	20	0		AEADRM
CC(C)(NC(=O)[O-])c1cccc(F)c1	736339580	582687440	/nfs/dbraw/zinc/68/74/40/582687440.db2.gz	SXCVEWLAZXEDEK-UHFFFAOYSA-N	-1	0	197.209	2.328	20	0		AEADRM
CC(C)[C@H]1CCC[C@H](NC(=O)[O-])C1	736393853	582687958	/nfs/dbraw/zinc/68/79/58/582687958.db2.gz	DEALQIQWVVGPET-IUCAKERBSA-N	-1	0	185.267	2.469	20	0		AEADRM
CC(C)[C@H]1CCCC[C@H]1NC(=O)[O-]	736396878	582687977	/nfs/dbraw/zinc/68/79/77/582687977.db2.gz	YMXUDZXRYZSCLK-RKDXNWHRSA-N	-1	0	185.267	2.469	20	0		AEADRM
CC(C)[C@H]1CCC[C@@H](NC(=O)[O-])C1	736393852	582687990	/nfs/dbraw/zinc/68/79/90/582687990.db2.gz	DEALQIQWVVGPET-DTWKUNHWSA-N	-1	0	185.267	2.469	20	0		AEADRM
CC(C)[C@@H]1CCC[C@H](NC(=O)[O-])C1	736393851	582688022	/nfs/dbraw/zinc/68/80/22/582688022.db2.gz	DEALQIQWVVGPET-BDAKNGLRSA-N	-1	0	185.267	2.469	20	0		AEADRM
C[C@H](CCC(C)(C)C)NC(=O)[O-]	736560699	582688034	/nfs/dbraw/zinc/68/80/34/582688034.db2.gz	DCLIIOASABTJQD-SSDOTTSWSA-N	-1	0	173.256	2.469	20	0		AEADRM
CC(C)N(C(=O)[O-])C1CCCC1	736455472	582688237	/nfs/dbraw/zinc/68/82/37/582688237.db2.gz	RZTZTUOKKFCEKV-UHFFFAOYSA-N	-1	0	171.240	2.317	20	0		AEADRM
CC(C)[C@@H]1CCCC[C@@H]1NC(=O)[O-]	736396875	582688255	/nfs/dbraw/zinc/68/82/55/582688255.db2.gz	YMXUDZXRYZSCLK-IUCAKERBSA-N	-1	0	185.267	2.469	20	0		AEADRM
CC(C)[C@@H]1CCC[C@@H](NC(=O)[O-])C1	736393854	582688263	/nfs/dbraw/zinc/68/82/63/582688263.db2.gz	DEALQIQWVVGPET-RKDXNWHRSA-N	-1	0	185.267	2.469	20	0		AEADRM
CC(C)[C@@H]1CCCC[C@H]1NC(=O)[O-]	736396874	582688265	/nfs/dbraw/zinc/68/82/65/582688265.db2.gz	YMXUDZXRYZSCLK-DTWKUNHWSA-N	-1	0	185.267	2.469	20	0		AEADRM
CC(C)[C@@H](NC(=O)[O-])c1ccccn1	736385599	582688346	/nfs/dbraw/zinc/68/83/46/582688346.db2.gz	RWDRKJKJIVUHOB-SECBINFHSA-N	-1	0	194.234	2.046	20	0		AEADRM
C[C@@H](CCC(C)(C)C)NC(=O)[O-]	736560702	582688481	/nfs/dbraw/zinc/68/84/81/582688481.db2.gz	DCLIIOASABTJQD-ZETCQYMHSA-N	-1	0	173.256	2.469	20	0		AEADRM
CC(C)CCN(C(=O)[O-])C1CC1	736428245	582688529	/nfs/dbraw/zinc/68/85/29/582688529.db2.gz	XLKCJRLSNQWYEG-UHFFFAOYSA-N	-1	0	171.240	2.175	20	0		AEADRM
CC(C)[C@H](NC(=O)[O-])c1ccccn1	736385602	582688533	/nfs/dbraw/zinc/68/85/33/582688533.db2.gz	RWDRKJKJIVUHOB-VIFPVBQESA-N	-1	0	194.234	2.046	20	0		AEADRM
CC(C)[C@H]1CCCC[C@@H]1NC(=O)[O-]	736396872	582688637	/nfs/dbraw/zinc/68/86/37/582688637.db2.gz	YMXUDZXRYZSCLK-BDAKNGLRSA-N	-1	0	185.267	2.469	20	0		AEADRM
C[C@H](CNC(=O)[O-])Cc1cccs1	736599685	582689051	/nfs/dbraw/zinc/68/90/51/582689051.db2.gz	YSIMXBZFXPKSOZ-ZETCQYMHSA-N	-1	0	199.275	2.194	20	0		AEADRM
C[C@@H](CNC(=O)[O-])Cc1cccs1	736599677	582689104	/nfs/dbraw/zinc/68/91/04/582689104.db2.gz	YSIMXBZFXPKSOZ-SSDOTTSWSA-N	-1	0	199.275	2.194	20	0		AEADRM
C[C@H](CN(C)C(=O)[O-])c1ccccc1	736569429	582689116	/nfs/dbraw/zinc/68/91/16/582689116.db2.gz	QBEGPRBJUDVIOB-SECBINFHSA-N	-1	0	193.246	2.400	20	0		AEADRM
C[C@@H](CN(C)C(=O)[O-])c1ccccc1	736569430	582689396	/nfs/dbraw/zinc/68/93/96/582689396.db2.gz	QBEGPRBJUDVIOB-VIFPVBQESA-N	-1	0	193.246	2.400	20	0		AEADRM
C[C@H]1CC(NC(=O)[O-])C[C@H](C)C1	736751159	582689806	/nfs/dbraw/zinc/68/98/06/582689806.db2.gz	UBKZQJFBQVOUKS-RNFRBKRXSA-N	-1	0	171.240	2.079	20	0		AEADRM
CC1(C)CCCN(C(=O)[O-])CC1	736732357	582689937	/nfs/dbraw/zinc/68/99/37/582689937.db2.gz	HDJKIOZEXLZKJL-UHFFFAOYSA-N	-1	0	171.240	2.177	20	0		AEADRM
C[C@H]1C[C@@H](C)C[C@H](NC(=O)[O-])C1	736751157	582690033	/nfs/dbraw/zinc/69/00/33/582690033.db2.gz	UBKZQJFBQVOUKS-JIGDXULJSA-N	-1	0	171.240	2.079	20	0		AEADRM
C[C@@H]1CC(NC(=O)[O-])C[C@@H](C)C1	736751155	582690046	/nfs/dbraw/zinc/69/00/46/582690046.db2.gz	UBKZQJFBQVOUKS-BQBZGAKWSA-N	-1	0	171.240	2.079	20	0		AEADRM
C[C@H]1C[C@H](C)CC[C@H]1NC(=O)[O-]	736769664	582690356	/nfs/dbraw/zinc/69/03/56/582690356.db2.gz	VXGYFLIIFQJNIV-GJMOJQLCSA-N	-1	0	171.240	2.079	20	0		AEADRM
C[C@H]1C[C@H](C)CC[C@@H]1NC(=O)[O-]	736769663	582690391	/nfs/dbraw/zinc/69/03/91/582690391.db2.gz	VXGYFLIIFQJNIV-CSMHCCOUSA-N	-1	0	171.240	2.079	20	0		AEADRM
C[C@@H]1CC[C@H](NC(=O)[O-])[C@H](C)C1	736769665	582690461	/nfs/dbraw/zinc/69/04/61/582690461.db2.gz	VXGYFLIIFQJNIV-PRJMDXOYSA-N	-1	0	171.240	2.079	20	0		AEADRM
C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)[O-]	736773186	582690559	/nfs/dbraw/zinc/69/05/59/582690559.db2.gz	BCGMKZVJMBISKG-JIGDXULJSA-N	-1	0	171.240	2.079	20	0		AEADRM
C[C@@H]1CC[C@@H](NC(=O)[O-])[C@H](C)C1	736769662	582690601	/nfs/dbraw/zinc/69/06/01/582690601.db2.gz	VXGYFLIIFQJNIV-BWZBUEFSSA-N	-1	0	171.240	2.079	20	0		AEADRM
C[C@@H]1CCC[C@@H](C)N(C(=O)[O-])C1	736776503	582690733	/nfs/dbraw/zinc/69/07/33/582690733.db2.gz	VQMCCWKLMPFGNY-HTQZYQBOSA-N	-1	0	171.240	2.175	20	0		AEADRM
C[C@@H]1CCC[C@H](CCNC(=O)[O-])C1	736776575	582690766	/nfs/dbraw/zinc/69/07/66/582690766.db2.gz	WBKDSOWNTRGJQV-RKDXNWHRSA-N	-1	0	185.267	2.470	20	0		AEADRM
C[C@H]1CCC[C@@H](C)N(C(=O)[O-])C1	736776505	582690786	/nfs/dbraw/zinc/69/07/86/582690786.db2.gz	VQMCCWKLMPFGNY-JGVFFNPUSA-N	-1	0	171.240	2.175	20	0		AEADRM
C[C@H]1CCC[C@H](C)N(C(=O)[O-])C1	736776510	582690790	/nfs/dbraw/zinc/69/07/90/582690790.db2.gz	VQMCCWKLMPFGNY-YUMQZZPRSA-N	-1	0	171.240	2.175	20	0		AEADRM
C[C@@H]1CCC[C@@H](CCNC(=O)[O-])C1	736776564	582690794	/nfs/dbraw/zinc/69/07/94/582690794.db2.gz	WBKDSOWNTRGJQV-BDAKNGLRSA-N	-1	0	185.267	2.470	20	0		AEADRM
C[C@H]1CCC[C@H](CCNC(=O)[O-])C1	736776571	582690798	/nfs/dbraw/zinc/69/07/98/582690798.db2.gz	WBKDSOWNTRGJQV-DTWKUNHWSA-N	-1	0	185.267	2.470	20	0		AEADRM
C[C@H]1CCC[C@@H](CCNC(=O)[O-])C1	736776573	582690803	/nfs/dbraw/zinc/69/08/03/582690803.db2.gz	WBKDSOWNTRGJQV-IUCAKERBSA-N	-1	0	185.267	2.470	20	0		AEADRM
C[C@H]1CCC[C@@H](C)CN1C(=O)[O-]	736776508	582690805	/nfs/dbraw/zinc/69/08/05/582690805.db2.gz	VQMCCWKLMPFGNY-SFYZADRCSA-N	-1	0	171.240	2.175	20	0		AEADRM
CC[C@H]1CCC[C@@H](NC(=O)[O-])C1	203953115	582692935	/nfs/dbraw/zinc/69/29/35/582692935.db2.gz	YBZOABDFQSFJJK-JGVFFNPUSA-N	-1	0	171.240	2.223	20	0		AEADRM
O=C([O-])N1C2CCCC1CCC2	114867015	582693441	/nfs/dbraw/zinc/69/34/41/582693441.db2.gz	SJLVLYFRKYADTA-UHFFFAOYSA-N	-1	0	169.224	2.071	20	0		AEADRM
C[C@H]1Cc2ccccc2[C@H]1NC(=O)[O-]	736825629	582693635	/nfs/dbraw/zinc/69/36/35/582693635.db2.gz	ODIQHBUZNHFMGN-XVKPBYJWSA-N	-1	0	191.230	2.188	20	0		AEADRM
C[C@H]1Cc2ccccc2[C@@H]1NC(=O)[O-]	736825622	582693677	/nfs/dbraw/zinc/69/36/77/582693677.db2.gz	ODIQHBUZNHFMGN-OIBJUYFYSA-N	-1	0	191.230	2.188	20	0		AEADRM
C[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[O-]	736825619	582693886	/nfs/dbraw/zinc/69/38/86/582693886.db2.gz	ODIQHBUZNHFMGN-GMSGAONNSA-N	-1	0	191.230	2.188	20	0		AEADRM
C[C@@H]1Cc2ccccc2[C@H]1NC(=O)[O-]	736825625	582694215	/nfs/dbraw/zinc/69/42/15/582694215.db2.gz	ODIQHBUZNHFMGN-XCBNKYQSSA-N	-1	0	191.230	2.188	20	0		AEADRM
CCC(CC)N(C(=O)[O-])C1CC1	736900311	582694412	/nfs/dbraw/zinc/69/44/12/582694412.db2.gz	NSTFTEFWZPHUEY-UHFFFAOYSA-N	-1	0	171.240	2.317	20	0		AEADRM
CC[C@@H](c1ccncc1)N(C)C(=O)[O-]	736929387	582694536	/nfs/dbraw/zinc/69/45/36/582694536.db2.gz	JOHVDFOIWGQRBE-VIFPVBQESA-N	-1	0	194.234	2.143	20	0		AEADRM
CCC1(C)CCN(C(=O)[O-])CC1	736929451	582694594	/nfs/dbraw/zinc/69/45/94/582694594.db2.gz	LMBNDVDOJOWTCJ-UHFFFAOYSA-N	-1	0	171.240	2.177	20	0		AEADRM
CC[C@H](c1ccncc1)N(C)C(=O)[O-]	736929385	582694685	/nfs/dbraw/zinc/69/46/85/582694685.db2.gz	JOHVDFOIWGQRBE-SECBINFHSA-N	-1	0	194.234	2.143	20	0		AEADRM
CCN(C(=O)[O-])[C@@H](C)c1cccnc1	737057342	582695761	/nfs/dbraw/zinc/69/57/61/582695761.db2.gz	FJWKMYJCRFOCFH-QMMMGPOBSA-N	-1	0	194.234	2.143	20	0		AEADRM
CCN(C(=O)[O-])[C@H](C)c1cccnc1	737057335	582695914	/nfs/dbraw/zinc/69/59/14/582695914.db2.gz	FJWKMYJCRFOCFH-MRVPVSSYSA-N	-1	0	194.234	2.143	20	0		AEADRM
CCc1ccccc1CNC(=O)[O-]	737272964	582706983	/nfs/dbraw/zinc/70/69/83/582706983.db2.gz	RYJQZVCDYGPQRH-UHFFFAOYSA-N	-1	0	179.219	2.017	20	0		AEADRM
O=C([O-])c1ccc(CC2CC2)s1	211350824	582715336	/nfs/dbraw/zinc/71/53/36/582715336.db2.gz	SPLVNLOXIZBXDS-UHFFFAOYSA-N	-1	0	182.244	2.399	20	0		AEADRM
CONC(=O)C[C@@H]1CCCCC1(C)C	751587195	582764197	/nfs/dbraw/zinc/76/41/97/582764197.db2.gz	SJADKNMWXGKYCD-VIFPVBQESA-N	-1	0	199.294	2.271	20	0		AEADRM
CONC(=O)CC1CCC(C)(C)CC1	751585676	582764335	/nfs/dbraw/zinc/76/43/35/582764335.db2.gz	FSOQDIUKSSDTPM-UHFFFAOYSA-N	-1	0	199.294	2.271	20	0		AEADRM
CONC(=O)C[C@H]1CCCCC1(C)C	751587194	582764448	/nfs/dbraw/zinc/76/44/48/582764448.db2.gz	SJADKNMWXGKYCD-SECBINFHSA-N	-1	0	199.294	2.271	20	0		AEADRM
CC[C@H](C)CON=c1ncc(F)c[n-]1	813621893	582975178	/nfs/dbraw/zinc/97/51/78/582975178.db2.gz	IQOYXKXGEAGCCF-ZETCQYMHSA-N	-1	0	199.229	2.005	20	0		AEADRM
CC[C@@H](C)CON=c1ncc(F)c[n-]1	813621889	582975231	/nfs/dbraw/zinc/97/52/31/582975231.db2.gz	IQOYXKXGEAGCCF-SSDOTTSWSA-N	-1	0	199.229	2.005	20	0		AEADRM
CCOC(=O)NOCCC(C)(C)C	817037978	582991781	/nfs/dbraw/zinc/99/17/81/582991781.db2.gz	MVBSLJDACLKZRQ-UHFFFAOYSA-N	-1	0	189.255	2.100	20	0		AEADRM
CCCCCCONC(=O)OCC	818107799	583004195	/nfs/dbraw/zinc/00/41/95/583004195.db2.gz	WATRPOOJTIJKOM-UHFFFAOYSA-N	-1	0	189.255	2.244	20	0		AEADRM
CCOC(=O)NOCCCC(C)C	818107821	583004373	/nfs/dbraw/zinc/00/43/73/583004373.db2.gz	XIOKXNQEKPIRLJ-UHFFFAOYSA-N	-1	0	189.255	2.100	20	0		AEADRM
CC(C)C[C@@H]1CCN(C(=O)[O-])C1	824231439	583043125	/nfs/dbraw/zinc/04/31/25/583043125.db2.gz	IKXKDRDXIQQMHN-QMMMGPOBSA-N	-1	0	171.240	2.032	20	0		AEADRM
CC(C)CC1(CNC(=O)[O-])CC1	824223640	583043659	/nfs/dbraw/zinc/04/36/59/583043659.db2.gz	HMDIMAFXPDQPDY-UHFFFAOYSA-N	-1	0	171.240	2.080	20	0		AEADRM
CC(C)C[C@H]1CCN(C(=O)[O-])C1	824231438	583044182	/nfs/dbraw/zinc/04/41/82/583044182.db2.gz	IKXKDRDXIQQMHN-MRVPVSSYSA-N	-1	0	171.240	2.032	20	0		AEADRM
C[C@H](NC(=O)[O-])[C@@H](C)c1ccccc1	825191858	583046700	/nfs/dbraw/zinc/04/67/00/583046700.db2.gz	AYOBINOAFUCTRL-BDAKNGLRSA-N	-1	0	193.246	2.446	20	0		AEADRM
C[C@@H](NC(=O)[O-])[C@H](C)c1ccccc1	825191860	583046964	/nfs/dbraw/zinc/04/69/64/583046964.db2.gz	AYOBINOAFUCTRL-DTWKUNHWSA-N	-1	0	193.246	2.446	20	0		AEADRM
C[C@@H](c1ccccc1)[C@@H](C)NC(=O)[O-]	825191862	583047406	/nfs/dbraw/zinc/04/74/06/583047406.db2.gz	AYOBINOAFUCTRL-RKDXNWHRSA-N	-1	0	193.246	2.446	20	0		AEADRM
C[C@H](NC(=O)[O-])[C@H](C)c1ccccc1	825191861	583047423	/nfs/dbraw/zinc/04/74/23/583047423.db2.gz	AYOBINOAFUCTRL-IUCAKERBSA-N	-1	0	193.246	2.446	20	0		AEADRM
CC1(CNC(=O)[O-])CCCCC1	825755468	583049664	/nfs/dbraw/zinc/04/96/64/583049664.db2.gz	NHMUPBPCQVVEIB-UHFFFAOYSA-N	-1	0	171.240	2.224	20	0		AEADRM
C[C@@H]1CN(C(=O)[O-])[C@@H]1c1ccccc1	826021162	583050499	/nfs/dbraw/zinc/05/04/99/583050499.db2.gz	QYKDAAOBFYOMGH-SCZZXKLOSA-N	-1	0	191.230	2.357	20	0		AEADRM
C[C@H]1CN(C(=O)[O-])[C@@H]1c1ccccc1	826021164	583050637	/nfs/dbraw/zinc/05/06/37/583050637.db2.gz	QYKDAAOBFYOMGH-WPRPVWTQSA-N	-1	0	191.230	2.357	20	0		AEADRM
C[C@@H]1CN(C(=O)[O-])[C@H]1c1ccccc1	826021161	583050661	/nfs/dbraw/zinc/05/06/61/583050661.db2.gz	QYKDAAOBFYOMGH-PSASIEDQSA-N	-1	0	191.230	2.357	20	0		AEADRM
C[C@H]1CN(C(=O)[O-])[C@H]1c1ccccc1	826021163	583050855	/nfs/dbraw/zinc/05/08/55/583050855.db2.gz	QYKDAAOBFYOMGH-WCBMZHEXSA-N	-1	0	191.230	2.357	20	0		AEADRM
CC(C)[C@@H](C)SC[C@H](F)C(=O)[O-]	826682318	583051140	/nfs/dbraw/zinc/05/11/40/583051140.db2.gz	YIMDOERHUJZPJT-RQJHMYQMSA-N	-1	0	194.271	2.187	20	0		AEADRM
CCC1(CNC(=O)[O-])CCCC1	826653732	583051300	/nfs/dbraw/zinc/05/13/00/583051300.db2.gz	GGTSPNRDOUWBRR-UHFFFAOYSA-N	-1	0	171.240	2.224	20	0		AEADRM
CCC1(CC)CCN(C(=O)[O-])C1	826650439	583051419	/nfs/dbraw/zinc/05/14/19/583051419.db2.gz	TWJAARLDJICQIP-UHFFFAOYSA-N	-1	0	171.240	2.177	20	0		AEADRM
CCC(CC)(CNC(=O)[O-])SC	826547401	583051454	/nfs/dbraw/zinc/05/14/54/583051454.db2.gz	GIUHHFOTVQHITO-UHFFFAOYSA-N	-1	0	191.296	2.176	20	0		AEADRM
CC(C)[C@H](C)SC[C@H](F)C(=O)[O-]	826682304	583051501	/nfs/dbraw/zinc/05/15/01/583051501.db2.gz	YIMDOERHUJZPJT-BQBZGAKWSA-N	-1	0	194.271	2.187	20	0		AEADRM
CC[C@]1(C)CCCN(C(=O)[O-])C1	826645576	583051623	/nfs/dbraw/zinc/05/16/23/583051623.db2.gz	SBLZXLDOJGHHRT-SECBINFHSA-N	-1	0	171.240	2.177	20	0		AEADRM
CC(C)[C@H](C)SC[C@@H](F)C(=O)[O-]	826682315	583051769	/nfs/dbraw/zinc/05/17/69/583051769.db2.gz	YIMDOERHUJZPJT-NKWVEPMBSA-N	-1	0	194.271	2.187	20	0		AEADRM
CC[C@@]1(C)CCCN(C(=O)[O-])C1	826645578	583051778	/nfs/dbraw/zinc/05/17/78/583051778.db2.gz	SBLZXLDOJGHHRT-VIFPVBQESA-N	-1	0	171.240	2.177	20	0		AEADRM
CC(C)[C@@H](C)SC[C@@H](F)C(=O)[O-]	826682317	583051785	/nfs/dbraw/zinc/05/17/85/583051785.db2.gz	YIMDOERHUJZPJT-RNFRBKRXSA-N	-1	0	194.271	2.187	20	0		AEADRM
CC(C)C[C@H]1CCCN(C(=O)[O-])C1	826832883	583051978	/nfs/dbraw/zinc/05/19/78/583051978.db2.gz	YCTKOXWRSBYLEQ-SECBINFHSA-N	-1	0	185.267	2.423	20	0		AEADRM
CC(C)CC1CCN(C(=O)[O-])CC1	826841207	583052063	/nfs/dbraw/zinc/05/20/63/583052063.db2.gz	XCCZWGHTTNNLGI-UHFFFAOYSA-N	-1	0	185.267	2.423	20	0		AEADRM
CC(C)CC1(CNC(=O)[O-])CCC1	826826291	583052123	/nfs/dbraw/zinc/05/21/23/583052123.db2.gz	GKHTVNYIOPKWJR-UHFFFAOYSA-N	-1	0	185.267	2.470	20	0		AEADRM
CCC[C@H]1CCCN(C(=O)[O-])C1	826775829	583052234	/nfs/dbraw/zinc/05/22/34/583052234.db2.gz	URJZYQVKOHDTDU-QMMMGPOBSA-N	-1	0	171.240	2.177	20	0		AEADRM
CCCC1(CNC(=O)[O-])CCC1	826768387	583052439	/nfs/dbraw/zinc/05/24/39/583052439.db2.gz	HAZFDCYVTOOVSO-UHFFFAOYSA-N	-1	0	171.240	2.224	20	0		AEADRM
CC(C)C[C@@H]1CCCN(C(=O)[O-])C1	826832884	583052445	/nfs/dbraw/zinc/05/24/45/583052445.db2.gz	YCTKOXWRSBYLEQ-VIFPVBQESA-N	-1	0	185.267	2.423	20	0		AEADRM
CCC[C@@H]1CCCN(C(=O)[O-])C1	826775828	583052490	/nfs/dbraw/zinc/05/24/90/583052490.db2.gz	URJZYQVKOHDTDU-MRVPVSSYSA-N	-1	0	171.240	2.177	20	0		AEADRM
CC(C)C1CCC(NC(=O)[O-])CC1	826726858	583052525	/nfs/dbraw/zinc/05/25/25/583052525.db2.gz	FVFVBJDBTJMVLD-UHFFFAOYSA-N	-1	0	185.267	2.469	20	0		AEADRM
CCSCC[C@H](C)N(C)C(=O)[O-]	827502157	583055296	/nfs/dbraw/zinc/05/52/96/583055296.db2.gz	ATWQDHXXGIUBFB-ZETCQYMHSA-N	-1	0	191.296	2.128	20	0		AEADRM
CCSCC[C@@H](C)N(C)C(=O)[O-]	827502155	583055659	/nfs/dbraw/zinc/05/56/59/583055659.db2.gz	ATWQDHXXGIUBFB-SSDOTTSWSA-N	-1	0	191.296	2.128	20	0		AEADRM
C[C@@H]1CC(C)(C)CC[C@@H]1NC(=O)[O-]	828162093	583056677	/nfs/dbraw/zinc/05/66/77/583056677.db2.gz	RNIACQFZVTUXSC-SFYZADRCSA-N	-1	0	185.267	2.469	20	0		AEADRM
C[C@@H]1CC(C)(C)CC[C@H]1NC(=O)[O-]	828162088	583057177	/nfs/dbraw/zinc/05/71/77/583057177.db2.gz	RNIACQFZVTUXSC-HTQZYQBOSA-N	-1	0	185.267	2.469	20	0		AEADRM
C[C@H]1CC(C)(C)CC[C@@H]1NC(=O)[O-]	828162094	583057202	/nfs/dbraw/zinc/05/72/02/583057202.db2.gz	RNIACQFZVTUXSC-YUMQZZPRSA-N	-1	0	185.267	2.469	20	0		AEADRM
C[C@H]1CC(C)(C)CC[C@H]1NC(=O)[O-]	828162092	583057236	/nfs/dbraw/zinc/05/72/36/583057236.db2.gz	RNIACQFZVTUXSC-JGVFFNPUSA-N	-1	0	185.267	2.469	20	0		AEADRM
C[C@H]1c2ccccc2CN1C(=O)[O-]	828527111	583059281	/nfs/dbraw/zinc/05/92/81/583059281.db2.gz	IMTAMTUGILGMPL-ZETCQYMHSA-N	-1	0	177.203	2.241	20	0		AEADRM
C[C@@H]1c2ccccc2CN1C(=O)[O-]	828527106	583059456	/nfs/dbraw/zinc/05/94/56/583059456.db2.gz	IMTAMTUGILGMPL-SSDOTTSWSA-N	-1	0	177.203	2.241	20	0		AEADRM
CC[C@H](C)C[C@@H](C)NC(=O)[O-]	828738068	583060706	/nfs/dbraw/zinc/06/07/06/583060706.db2.gz	MMEXDDGKZNXACT-NKWVEPMBSA-N	-1	0	159.229	2.079	20	0		AEADRM
CC[C@H](C)C[C@H](C)NC(=O)[O-]	828738067	583060718	/nfs/dbraw/zinc/06/07/18/583060718.db2.gz	MMEXDDGKZNXACT-BQBZGAKWSA-N	-1	0	159.229	2.079	20	0		AEADRM
CCC(CC)(CC)CNC(=O)[O-]	828815560	583060726	/nfs/dbraw/zinc/06/07/26/583060726.db2.gz	WBHRGLFDHSOVRH-UHFFFAOYSA-N	-1	0	173.256	2.470	20	0		AEADRM
CC[C@@H](C)C[C@@H](C)NC(=O)[O-]	828738069	583061133	/nfs/dbraw/zinc/06/11/33/583061133.db2.gz	MMEXDDGKZNXACT-RNFRBKRXSA-N	-1	0	159.229	2.079	20	0		AEADRM
CC[C@@H](C)C[C@H](C)NC(=O)[O-]	828738070	583061216	/nfs/dbraw/zinc/06/12/16/583061216.db2.gz	MMEXDDGKZNXACT-RQJHMYQMSA-N	-1	0	159.229	2.079	20	0		AEADRM
Cc1ccc([C@H](C)NC(=O)[O-])cc1F	830257090	583066776	/nfs/dbraw/zinc/06/67/76/583066776.db2.gz	QVUAIGZJZHTABW-ZETCQYMHSA-N	-1	0	197.209	2.463	20	0		AEADRM
CCNc1cccc(NC(=O)[O-])c1	829813353	583064547	/nfs/dbraw/zinc/06/45/47/583064547.db2.gz	KIEGJYSQCOCULD-UHFFFAOYSA-N	-1	0	180.207	2.208	20	0		AEADRM
Cc1ccc([C@@H](C)NC(=O)[O-])cc1F	830257089	583066941	/nfs/dbraw/zinc/06/69/41/583066941.db2.gz	QVUAIGZJZHTABW-SSDOTTSWSA-N	-1	0	197.209	2.463	20	0		AEADRM
Cc1cccc(C)c1CNC(=O)[O-]	830480755	583067568	/nfs/dbraw/zinc/06/75/68/583067568.db2.gz	UAMUHKQYWMBGOX-UHFFFAOYSA-N	-1	0	179.219	2.071	20	0		AEADRM
Cc1cccc(C)c1CCNC(=O)[O-]	830480662	583067744	/nfs/dbraw/zinc/06/77/44/583067744.db2.gz	REKRRAQRRNVVJP-UHFFFAOYSA-N	-1	0	193.246	2.114	20	0		AEADRM
CC(C)(C)C1=CCN(C(=O)[O-])CC1	833426208	583082165	/nfs/dbraw/zinc/08/21/65/583082165.db2.gz	IGGGHUICWZVKCJ-UHFFFAOYSA-N	-1	0	183.251	2.343	20	0		AEADRM
CC[C@@H](NC(=O)[O-])c1c(C)noc1C	833642846	583083003	/nfs/dbraw/zinc/08/30/03/583083003.db2.gz	IXUUXMKYIGLCIB-SSDOTTSWSA-N	-1	0	198.222	2.010	20	0		AEADRM
C[C@@H]1CC[C@@]2(CCN(C(=O)[O-])C2)C1	833608771	583083007	/nfs/dbraw/zinc/08/30/07/583083007.db2.gz	DBULQZLAYAELOK-PSASIEDQSA-N	-1	0	183.251	2.177	20	0		AEADRM
C[C@@H]1CC[C@]2(CCN(C(=O)[O-])C2)C1	833608788	583083020	/nfs/dbraw/zinc/08/30/20/583083020.db2.gz	DBULQZLAYAELOK-SCZZXKLOSA-N	-1	0	183.251	2.177	20	0		AEADRM
C[C@@H]1CC[C@@H](S[C@H](C)C(=O)[O-])C1	833609694	583083069	/nfs/dbraw/zinc/08/30/69/583083069.db2.gz	HQMJUKZEGCZBGB-BWZBUEFSSA-N	-1	0	188.292	2.381	20	0		AEADRM
C[C@H](S[C@H]1CC[C@@H](C)C1)C(=O)[O-]	833609702	583083249	/nfs/dbraw/zinc/08/32/49/583083249.db2.gz	HQMJUKZEGCZBGB-CSMHCCOUSA-N	-1	0	188.292	2.381	20	0		AEADRM
CC1(C)CCC(CNC(=O)[O-])CC1	833556497	583083372	/nfs/dbraw/zinc/08/33/72/583083372.db2.gz	ARSKECJABBELSL-UHFFFAOYSA-N	-1	0	185.267	2.470	20	0		AEADRM
CC(C)CSCCCNC(=O)[O-]	833491672	583083405	/nfs/dbraw/zinc/08/34/05/583083405.db2.gz	YCXQNIKGNYTDDO-UHFFFAOYSA-N	-1	0	191.296	2.033	20	0		AEADRM
CC[C@H](NC(=O)[O-])c1c(C)noc1C	833642847	583083408	/nfs/dbraw/zinc/08/34/08/583083408.db2.gz	IXUUXMKYIGLCIB-ZETCQYMHSA-N	-1	0	198.222	2.010	20	0		AEADRM
C[C@@H]1CC[C@H](S[C@H](C)C(=O)[O-])C1	833609704	583083563	/nfs/dbraw/zinc/08/35/63/583083563.db2.gz	HQMJUKZEGCZBGB-PRJMDXOYSA-N	-1	0	188.292	2.381	20	0		AEADRM
C[C@H]1CC[C@@]2(CCN(C(=O)[O-])C2)C1	833608790	583083612	/nfs/dbraw/zinc/08/36/12/583083612.db2.gz	DBULQZLAYAELOK-WCBMZHEXSA-N	-1	0	183.251	2.177	20	0		AEADRM
C[C@H](S[C@@H]1CC[C@@H](C)C1)C(=O)[O-]	833609703	583083627	/nfs/dbraw/zinc/08/36/27/583083627.db2.gz	HQMJUKZEGCZBGB-GJMOJQLCSA-N	-1	0	188.292	2.381	20	0		AEADRM
C[C@H]1CC[C@]2(CCN(C(=O)[O-])C2)C1	833608792	583083630	/nfs/dbraw/zinc/08/36/30/583083630.db2.gz	DBULQZLAYAELOK-WPRPVWTQSA-N	-1	0	183.251	2.177	20	0		AEADRM
CCOc1ccc(NC(=O)[O-])cc1	5650961	583152527	/nfs/dbraw/zinc/15/25/27/583152527.db2.gz	FTCSYRJOUNYMJL-UHFFFAOYSA-N	-1	0	181.191	2.175	20	0		AEADRM
CC[C@@H](C)CON=c1cnc(F)c[n-]1	853642117	583226989	/nfs/dbraw/zinc/22/69/89/583226989.db2.gz	HCAPKNZQTAQYBP-SSDOTTSWSA-N	-1	0	199.229	2.005	20	0		AEADRM
CC[C@H](C)CON=c1cnc(F)c[n-]1	853642118	583227285	/nfs/dbraw/zinc/22/72/85/583227285.db2.gz	HCAPKNZQTAQYBP-ZETCQYMHSA-N	-1	0	199.229	2.005	20	0		AEADRM
Cc1cscc1CCC(=O)[O-]	113212244	583245876	/nfs/dbraw/zinc/24/58/76/583245876.db2.gz	JCOLSHCVCITSFG-UHFFFAOYSA-N	-1	0	170.233	2.074	20	0		AEADRM
Cc1ccc(N(C)C(=O)[O-])cc1	117999415	583292053	/nfs/dbraw/zinc/29/20/53/583292053.db2.gz	NBTSIRSZHSMCAH-UHFFFAOYSA-N	-1	0	165.192	2.109	20	0		AEADRM
CNc1ccc(C(C)(C)C(=O)[O-])cc1	202562228	583294603	/nfs/dbraw/zinc/29/46/03/583294603.db2.gz	KMZGJDICPCNTIP-UHFFFAOYSA-N	-1	0	193.246	2.091	20	0		AEADRM
O=C([O-])N1CCc2c(Cl)cccc21	118756271	583297002	/nfs/dbraw/zinc/29/70/02/583297002.db2.gz	DZFLXQKMGDLGCP-UHFFFAOYSA-N	-1	0	197.621	2.381	20	0		AEADRM
CC[C@@H]1CCC[C@@H](NC(=O)[O-])C1	203953107	583309755	/nfs/dbraw/zinc/30/97/55/583309755.db2.gz	YBZOABDFQSFJJK-HTQZYQBOSA-N	-1	0	171.240	2.223	20	0		AEADRM
CC[C@@H]1CCC[C@H](NC(=O)[O-])C1	203953088	583309908	/nfs/dbraw/zinc/30/99/08/583309908.db2.gz	YBZOABDFQSFJJK-SFYZADRCSA-N	-1	0	171.240	2.223	20	0		AEADRM
CC[C@H]1CCC[C@H](NC(=O)[O-])C1	203953100	583309985	/nfs/dbraw/zinc/30/99/85/583309985.db2.gz	YBZOABDFQSFJJK-YUMQZZPRSA-N	-1	0	171.240	2.223	20	0		AEADRM
COc1cc(C(=O)[O-])ccc1C1CC1	204862657	583320016	/nfs/dbraw/zinc/32/00/16/583320016.db2.gz	PSBPFWYAIDBDKM-UHFFFAOYSA-N	-1	0	192.214	2.271	20	0		AEADRM
CC(C)CC(C)(C)CNC(=O)[O-]	208885592	583352082	/nfs/dbraw/zinc/35/20/82/583352082.db2.gz	QZDAXXBGDYTKRU-UHFFFAOYSA-N	-1	0	173.256	2.326	20	0		AEADRM
CC(C)CCc1cc(=O)n(C2CC2)[n-]1	871959074	583358570	/nfs/dbraw/zinc/35/85/70/583358570.db2.gz	NVWGDYRKOJCGHB-UHFFFAOYSA-N	-1	0	194.278	2.173	20	0		AEADRM
C[C@@H]([NH2+]C1CC1)c1cccc(O)c1F	872017041	583358801	/nfs/dbraw/zinc/35/88/01/583358801.db2.gz	RSQJCGPEHATMDL-SSDOTTSWSA-N	-1	0	195.237	2.344	20	0		AEADRM
C[C@H]([NH2+]C1CC1)c1cccc(O)c1F	872017042	583359437	/nfs/dbraw/zinc/35/94/37/583359437.db2.gz	RSQJCGPEHATMDL-ZETCQYMHSA-N	-1	0	195.237	2.344	20	0		AEADRM
C[C@H](SC1CCCC1)C(=O)[O-]	19433127	583362344	/nfs/dbraw/zinc/36/23/44/583362344.db2.gz	DWAPCYLXDBNWLR-LURJTMIESA-N	-1	0	174.265	2.135	20	0		AEADRM
C[C@@H](SC1CCCC1)C(=O)[O-]	19433125	583362670	/nfs/dbraw/zinc/36/26/70/583362670.db2.gz	DWAPCYLXDBNWLR-ZCFIWIBFSA-N	-1	0	174.265	2.135	20	0		AEADRM
CC(C)CCS[C@@H](C)C(=O)[O-]	19473588	583366619	/nfs/dbraw/zinc/36/66/19/583366619.db2.gz	JVFYBHAVKZKIPN-ZETCQYMHSA-N	-1	0	176.281	2.239	20	0		AEADRM
CCCCCS[C@H](C)C(=O)[O-]	19474521	583366154	/nfs/dbraw/zinc/36/61/54/583366154.db2.gz	LDSVPXSAHHUWOX-SSDOTTSWSA-N	-1	0	176.281	2.383	20	0		AEADRM
CC(C)CCS[C@H](C)C(=O)[O-]	19473590	583366553	/nfs/dbraw/zinc/36/65/53/583366553.db2.gz	JVFYBHAVKZKIPN-SSDOTTSWSA-N	-1	0	176.281	2.239	20	0		AEADRM
CCCCCS[C@@H](C)C(=O)[O-]	19474519	583366944	/nfs/dbraw/zinc/36/69/44/583366944.db2.gz	LDSVPXSAHHUWOX-ZETCQYMHSA-N	-1	0	176.281	2.383	20	0		AEADRM
CC(=O)c1cc(Cl)c([O-])cc1F	213370564	583458402	/nfs/dbraw/zinc/45/84/02/583458402.db2.gz	IGJAEERTJKKUQO-UHFFFAOYSA-N	-1	0	188.585	2.387	20	0		AEADRM
C[C@@H](CC(=O)[O-])SC/C=C\Cl	217938372	583490492	/nfs/dbraw/zinc/49/04/92/583490492.db2.gz	UEBKVCHTUBBASO-GFNSNHMOSA-N	-1	0	194.683	2.335	20	0		AEADRM
C[C@H](CC(=O)[O-])SC/C=C\Cl	217938452	583490757	/nfs/dbraw/zinc/49/07/57/583490757.db2.gz	UEBKVCHTUBBASO-VROIDLATSA-N	-1	0	194.683	2.335	20	0		AEADRM
CC[C@H](Cc1ccccc1)NC(=O)[O-]	140126173	583507114	/nfs/dbraw/zinc/50/71/14/583507114.db2.gz	OJOKXEKUIUSANG-SNVBAGLBSA-N	-1	0	193.246	2.275	20	0		AEADRM
CC[C@@H](Cc1ccccc1)NC(=O)[O-]	140126097	583507727	/nfs/dbraw/zinc/50/77/27/583507727.db2.gz	OJOKXEKUIUSANG-JTQLQIEISA-N	-1	0	193.246	2.275	20	0		AEADRM
CC1(C)CN(C(=O)[O-])c2ccccc21	140626683	583508093	/nfs/dbraw/zinc/50/80/93/583508093.db2.gz	XFNONLHNKZOPDY-UHFFFAOYSA-N	-1	0	191.230	2.462	20	0		AEADRM
CN(CCCC(=O)[O-])c1ccsc1	1598474655	992066810	/nfs/dbraw/zinc/06/68/10/992066810.db2.gz	BSKRGJKZXDKCOE-UHFFFAOYSA-N	-1	0	199.275	2.049	20	0		AEADRM
COc1ccccc1/C(C)=C\C(=O)[O-]	76581457	490023433	/nfs/dbraw/zinc/02/34/33/490023433.db2.gz	UWTDXUCLTQHOJU-FPLPWBNLSA-N	-1	0	192.214	2.183	20	0		AEADRM
CNc1cc(C(=O)[O-])c(C)cc1C	1598676049	994846158	/nfs/dbraw/zinc/84/61/58/994846158.db2.gz	MIFOAJOBNNGQSA-UHFFFAOYSA-N	-1	0	179.219	2.043	20	0		AEADRM
COc1cccc(/C=C(\F)C(=O)[O-])c1	211364158	697682668	/nfs/dbraw/zinc/68/26/68/697682668.db2.gz	GRSLQFGDSREFRH-TWGQIWQCSA-N	-1	0	196.177	2.090	20	0		AEADRM
Cc1cccc(/C=C(\F)C(=O)[O-])c1	211363893	697682846	/nfs/dbraw/zinc/68/28/46/697682846.db2.gz	BJXMJCMQMPRMTO-TWGQIWQCSA-N	-1	0	180.178	2.390	20	0		AEADRM
O=C([O-])/C=C/C1(c2ccccc2)CC1	224394723	697688548	/nfs/dbraw/zinc/68/85/48/697688548.db2.gz	WLJKEZFFRVDESR-VOTSOKGWSA-N	-1	0	188.226	2.359	20	0		AEADRM
CCCC(=O)NOC1CCCCC1	308429359	697772120	/nfs/dbraw/zinc/77/21/20/697772120.db2.gz	SPPSYVUMFNFIJC-UHFFFAOYSA-N	-1	0	185.267	2.167	20	0		AEADRM
CCCCC[C@@H](C)N=c1[n-]nc(C)o1	388968708	698003949	/nfs/dbraw/zinc/00/39/49/698003949.db2.gz	JBBCREIVJWILCV-MRVPVSSYSA-N	-1	0	197.282	2.181	20	0		AEADRM
CCCCC[C@H](C)N=c1[n-]nc(C)o1	388968709	698004050	/nfs/dbraw/zinc/00/40/50/698004050.db2.gz	JBBCREIVJWILCV-QMMMGPOBSA-N	-1	0	197.282	2.181	20	0		AEADRM
Cc1cscc1N[C@@H](C)CC(=O)[O-]	307157594	598217922	/nfs/dbraw/zinc/21/79/22/598217922.db2.gz	QUUAQKOJCMNBTF-ZETCQYMHSA-N	-1	0	199.275	2.332	20	0		AEADRM
Cc1cscc1N[C@H](C)CC(=O)[O-]	307157593	598217971	/nfs/dbraw/zinc/21/79/71/598217971.db2.gz	QUUAQKOJCMNBTF-SSDOTTSWSA-N	-1	0	199.275	2.332	20	0		AEADRM
C[C@@H](CSC1CCCC1)C(=O)[O-]	62829006	599901036	/nfs/dbraw/zinc/90/10/36/599901036.db2.gz	RYOUFHHUIDQKHB-ZETCQYMHSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@H](CSC1CCCC1)C(=O)[O-]	62829007	599901056	/nfs/dbraw/zinc/90/10/56/599901056.db2.gz	RYOUFHHUIDQKHB-SSDOTTSWSA-N	-1	0	188.292	2.383	20	0		AEADRM
Cc1ccc2cc(C(=O)[O-])[nH]c2c1F	143385543	325624181	/nfs/dbraw/zinc/62/41/81/325624181.db2.gz	NAZLJFZXAFGQNM-UHFFFAOYSA-N	-1	0	193.177	2.314	20	0		AEADRM
C[C@H]1CCC[C@@](C)(C(=O)[O-])C1	83777979	325608757	/nfs/dbraw/zinc/60/87/57/325608757.db2.gz	WVLQDTAUYSTLIT-IONNQARKSA-N	-1	0	156.225	2.287	20	0		AEADRM
C[C@H]1CCCC[C@@]1(C)C(=O)[O-]	84325819	325609523	/nfs/dbraw/zinc/60/95/23/325609523.db2.gz	QZTPJIOXWNNJTE-IONNQARKSA-N	-1	0	156.225	2.287	20	0		AEADRM
C[C@@H]1CCCC[C@]1(C)C(=O)[O-]	84325822	325609600	/nfs/dbraw/zinc/60/96/00/325609600.db2.gz	QZTPJIOXWNNJTE-APPZFPTMSA-N	-1	0	156.225	2.287	20	0		AEADRM
Cc1ccc2[nH]c(C(=O)[O-])cc2c1F	307444309	325641036	/nfs/dbraw/zinc/64/10/36/325641036.db2.gz	OOPXWTJXKFUUHQ-UHFFFAOYSA-N	-1	0	193.177	2.314	20	0		AEADRM
C[C@H]1CC(=O)c2c(C(=O)[O-])cccc21	536960162	325673662	/nfs/dbraw/zinc/67/36/62/325673662.db2.gz	NQFFOPKXBJZDIQ-LURJTMIESA-N	-1	0	190.198	2.075	20	0		AEADRM
CCc1ccc(N[C@@H](C)C(=O)[O-])cc1	1605555	342951740	/nfs/dbraw/zinc/95/17/40/342951740.db2.gz	YKEATFIVINLIDP-QMMMGPOBSA-N	-1	0	193.246	2.134	20	0		AEADRM
Cc1ccc(F)c2cc(C(=O)[O-])[nH]c12	3748664	342984541	/nfs/dbraw/zinc/98/45/41/342984541.db2.gz	OVWFILNRMAXMMM-UHFFFAOYSA-N	-1	0	193.177	2.314	20	0		AEADRM
CCc1ccc(N[C@H](C)C(=O)[O-])cc1	5549434	343005173	/nfs/dbraw/zinc/00/51/73/343005173.db2.gz	YKEATFIVINLIDP-MRVPVSSYSA-N	-1	0	193.246	2.134	20	0		AEADRM
CC(C)[C@H](C(=O)[O-])c1ccc(N)cc1	26507023	343088761	/nfs/dbraw/zinc/08/87/61/343088761.db2.gz	JYXMCNXULLHCEE-JTQLQIEISA-N	-1	0	193.246	2.093	20	0		AEADRM
Cc1cccc(O[C@@H](C)CC(=O)[O-])c1	35740225	343137947	/nfs/dbraw/zinc/13/79/47/343137947.db2.gz	ZCZHUKQNARWISL-VIFPVBQESA-N	-1	0	194.230	2.237	20	0		AEADRM
C[C@H](CC(=O)[O-])Oc1ccc(F)cc1	35740243	343137960	/nfs/dbraw/zinc/13/79/60/343137960.db2.gz	RZEIOHDDGGPORL-SSDOTTSWSA-N	-1	0	198.193	2.068	20	0		AEADRM
CC(C)Nc1ccc(F)c(C(=O)[O-])c1	37088657	343159158	/nfs/dbraw/zinc/15/91/58/343159158.db2.gz	OFKINXOZNCTYSG-UHFFFAOYSA-N	-1	0	197.209	2.344	20	0		AEADRM
CCC(=O)Nc1cccc(Cl)c1[O-]	38363582	343187807	/nfs/dbraw/zinc/18/78/07/343187807.db2.gz	QPWHEDZASSKIQB-UHFFFAOYSA-N	-1	0	199.637	2.394	20	0		AEADRM
Cc1cc(F)ccc1N[C@@H](C)C(=O)[O-]	43626579	343256962	/nfs/dbraw/zinc/25/69/62/343256962.db2.gz	JXQPQBZGSHJWSJ-ZETCQYMHSA-N	-1	0	197.209	2.019	20	0		AEADRM
Cc1ccc(N[C@H](C)C(=O)[O-])c(F)c1	43626723	343256997	/nfs/dbraw/zinc/25/69/97/343256997.db2.gz	CLSNKNHCJYKLPO-SSDOTTSWSA-N	-1	0	197.209	2.019	20	0		AEADRM
Cc1ccc(F)cc1N[C@@H](C)C(=O)[O-]	43626541	343257053	/nfs/dbraw/zinc/25/70/53/343257053.db2.gz	IKKQGIOAYMGKAH-ZETCQYMHSA-N	-1	0	197.209	2.019	20	0		AEADRM
Cc1ccc(N[C@@H](C)C(=O)[O-])cc1F	43626553	343257054	/nfs/dbraw/zinc/25/70/54/343257054.db2.gz	IJHFJANSRCTHTJ-ZETCQYMHSA-N	-1	0	197.209	2.019	20	0		AEADRM
C[C@H]1CCC[C@H](SCC(=O)[O-])C1	54687792	343327470	/nfs/dbraw/zinc/32/74/70/343327470.db2.gz	SBAXYTRFPOFEOQ-YUMQZZPRSA-N	-1	0	188.292	2.383	20	0		AEADRM
O=C([O-])c1ccc(-c2ccoc2)o1	68978160	343418118	/nfs/dbraw/zinc/41/81/18/343418118.db2.gz	MJGDYQOIARIHAY-UHFFFAOYSA-N	-1	0	178.143	2.238	20	0		AEADRM
CC(C)Cc1ccc([S@@](=O)[O-])cc1	72986172	343571165	/nfs/dbraw/zinc/57/11/65/343571165.db2.gz	OQUJYUOVKLKCFF-UHFFFAOYSA-N	-1	0	198.287	2.466	20	0		AEADRM
Cc1[nH]c(C2CCC2)cc1C(=O)[O-]	82397275	343600868	/nfs/dbraw/zinc/60/08/68/343600868.db2.gz	RXMPEQKVWOVIIG-UHFFFAOYSA-N	-1	0	179.219	2.289	20	0		AEADRM
CC(C)[C@@H](CC(F)(F)F)C(=O)[O-]	86339271	343651497	/nfs/dbraw/zinc/65/14/97/343651497.db2.gz	WSKFGRQAGYCLRF-RXMQYKEDSA-N	-1	0	184.157	2.296	20	0		AEADRM
CC(C)(C[C@H]1CCCCO1)C(=O)[O-]	86339328	343651510	/nfs/dbraw/zinc/65/15/10/343651510.db2.gz	KAFJCCLBWLNHOS-MRVPVSSYSA-N	-1	0	186.251	2.056	20	0		AEADRM
CC(C)(C[C@@H]1CCCCO1)C(=O)[O-]	86339326	343651535	/nfs/dbraw/zinc/65/15/35/343651535.db2.gz	KAFJCCLBWLNHOS-QMMMGPOBSA-N	-1	0	186.251	2.056	20	0		AEADRM
COC1(C(=O)[O-])CCC(C)(C)CC1	107172993	343746677	/nfs/dbraw/zinc/74/66/77/343746677.db2.gz	KJPQAGIJTCISRD-UHFFFAOYSA-N	-1	0	186.251	2.056	20	0		AEADRM
Cc1cc(F)cc2c1O[C@H](C)C2=O	129258841	343847189	/nfs/dbraw/zinc/84/71/89/343847189.db2.gz	AGJVIMYFPJQMQY-ZCFIWIBFSA-N	-1	0	180.178	2.098	20	0		AEADRM
C/C(=C/C(=O)[O-])c1ccc(F)cc1	40071220	166045905	/nfs/dbraw/zinc/04/59/05/166045905.db2.gz	DCEOLKDAOUIFHW-SREVYHEPSA-N	-1	0	180.178	2.314	20	0		AEADRM
C/C(=C/C(=O)[O-])c1cccs1	76579952	166046790	/nfs/dbraw/zinc/04/67/90/166046790.db2.gz	IYBNJQNUHCXDFR-WAYWQWQTSA-N	-1	0	168.217	2.236	20	0		AEADRM
C/C(=C/C(=O)[O-])C(C)(C)C	34189701	166046900	/nfs/dbraw/zinc/04/69/00/166046900.db2.gz	NFLSFCFOAOZXFO-WAYWQWQTSA-N	-1	0	142.198	2.063	20	0		AEADRM
C/C(=C/C(C)(C)C)C(=O)[O-]	78971347	166049497	/nfs/dbraw/zinc/04/94/97/166049497.db2.gz	WLWUSHPRMWJNAR-WAYWQWQTSA-N	-1	0	142.198	2.063	20	0		AEADRM
C/C(=C\C(=O)[O-])c1ccsc1	38973235	166049591	/nfs/dbraw/zinc/04/95/91/166049591.db2.gz	JMYHFMLJXLCSJG-GQCTYLIASA-N	-1	0	168.217	2.236	20	0		AEADRM
C/C(=C\c1ccc(C)cc1)C(=O)[O-]	11975987	166052301	/nfs/dbraw/zinc/05/23/01/166052301.db2.gz	OPOOYZXNEUXLBZ-VQHVLOKHSA-N	-1	0	176.215	2.483	20	0	in-vitro	AEADRM
C=C(C(=O)[O-])c1cccc(C)c1	34382222	166112334	/nfs/dbraw/zinc/11/23/34/166112334.db2.gz	RDBACIKBRIXMHN-UHFFFAOYSA-N	-1	0	162.188	2.093	20	0		AEADRM
CC(=O)C1=C([O-])c2ccsc2CC1	33816615	166301677	/nfs/dbraw/zinc/30/16/77/166301677.db2.gz	UOBJWEHBSJKKTA-ZETCQYMHSA-N	-1	0	194.255	2.082	20	0		AEADRM
CC(=O)C1=C([O-])c2ccsc2CC1	33816616	166309426	/nfs/dbraw/zinc/30/94/26/166309426.db2.gz	UOBJWEHBSJKKTA-SSDOTTSWSA-N	-1	0	194.255	2.082	20	0		AEADRM
CC(=O)c1ccc([S-])cc1	6857225	166326199	/nfs/dbraw/zinc/32/61/99/166326199.db2.gz	QNGBRPMOFJSFMF-UHFFFAOYSA-N	-1	0	152.218	2.178	20	0	in-vitro	AEADRM
CC(=O)c1cccc([S-])c1	6857262	166326785	/nfs/dbraw/zinc/32/67/85/166326785.db2.gz	XWCOVMFKJYATHS-UHFFFAOYSA-N	-1	0	152.218	2.178	20	0	in-vitro	AEADRM
CC(C)(C)C[C@H]1C[C@H]1C(=O)[O-]	18670083	166356269	/nfs/dbraw/zinc/35/62/69/166356269.db2.gz	TVNZVCOMDVZZLX-RNFRBKRXSA-N	-1	0	156.225	2.143	20	0		AEADRM
CC(C)(C)C[C@@H]1C[C@@H]1C(=O)[O-]	18670080	166356540	/nfs/dbraw/zinc/35/65/40/166356540.db2.gz	TVNZVCOMDVZZLX-BQBZGAKWSA-N	-1	0	156.225	2.143	20	0		AEADRM
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[O-]	18670082	166356546	/nfs/dbraw/zinc/35/65/46/166356546.db2.gz	TVNZVCOMDVZZLX-NKWVEPMBSA-N	-1	0	156.225	2.143	20	0		AEADRM
CC(C)(C)C[C@H]1C[C@@H]1C(=O)[O-]	18670081	166357312	/nfs/dbraw/zinc/35/73/12/166357312.db2.gz	TVNZVCOMDVZZLX-RQJHMYQMSA-N	-1	0	156.225	2.143	20	0		AEADRM
CC(C)(C)OCCCCC(=O)[O-]	20506578	166374242	/nfs/dbraw/zinc/37/42/42/166374242.db2.gz	FJFBUAWJICHNFS-UHFFFAOYSA-N	-1	0	174.240	2.056	20	0		AEADRM
CC(C)(C)[C@@H]1CCC(=O)[C@@H](C(=O)[O-])C1	20217004	166375845	/nfs/dbraw/zinc/37/58/45/166375845.db2.gz	XIFTXKJKXFSKAS-SFYZADRCSA-N	-1	0	198.262	2.103	20	0		AEADRM
CC(C)(C)[C@@H]1CCC(=O)[C@H](C(=O)[O-])C1	20217006	166376801	/nfs/dbraw/zinc/37/68/01/166376801.db2.gz	XIFTXKJKXFSKAS-HTQZYQBOSA-N	-1	0	198.262	2.103	20	0		AEADRM
CC(C)(C)[C@H]1CCC(=O)[C@H](C(=O)[O-])C1	20217007	166381486	/nfs/dbraw/zinc/38/14/86/166381486.db2.gz	XIFTXKJKXFSKAS-JGVFFNPUSA-N	-1	0	198.262	2.103	20	0		AEADRM
CC(C)(C)[C@H]1CCC(=O)[C@@H](C(=O)[O-])C1	20217005	166381988	/nfs/dbraw/zinc/38/19/88/166381988.db2.gz	XIFTXKJKXFSKAS-YUMQZZPRSA-N	-1	0	198.262	2.103	20	0		AEADRM
CC(C)(CCC1CC1)C(=O)[O-]	83609994	166392594	/nfs/dbraw/zinc/39/25/94/166392594.db2.gz	QNWNRBBQBWXFNY-UHFFFAOYSA-N	-1	0	156.225	2.287	20	0		AEADRM
CC(C)CCSCCC(=O)[O-]	19429965	166450609	/nfs/dbraw/zinc/45/06/09/166450609.db2.gz	JKOJBWDOOWYWFK-UHFFFAOYSA-N	-1	0	176.281	2.240	20	0		AEADRM
CC(C)CSCCCC(=O)[O-]	26515943	166481540	/nfs/dbraw/zinc/48/15/40/166481540.db2.gz	MYQQFGXNAPZFDQ-UHFFFAOYSA-N	-1	0	176.281	2.240	20	0		AEADRM
CC(C)Nc1cccc(F)c1C(=O)[O-]	71507447	166550834	/nfs/dbraw/zinc/55/08/34/166550834.db2.gz	LWUIPCHNCZDTKM-UHFFFAOYSA-N	-1	0	197.209	2.344	20	0		AEADRM
CC(C)Nc1cc(C(=O)[O-])ccc1F	37089000	166550877	/nfs/dbraw/zinc/55/08/77/166550877.db2.gz	ROWAURPKSLDCCX-UHFFFAOYSA-N	-1	0	197.209	2.344	20	0		AEADRM
CC1CC(C(=O)[O-])(C(C)C)C1	77260929	166742161	/nfs/dbraw/zinc/74/21/61/166742161.db2.gz	BRWPMZPZHFILEF-UHFFFAOYSA-N	-1	0	156.225	2.143	20	0		AEADRM
CCC/C=C(\CC)C(=O)[O-]	1849847	166802234	/nfs/dbraw/zinc/80/22/34/166802234.db2.gz	WOWYPHJOHOCYII-VOTSOKGWSA-N	-1	0	142.198	2.208	20	0		AEADRM
CCCNc1ccc(F)cc1C(=O)[O-]	68575545	167006064	/nfs/dbraw/zinc/00/60/64/167006064.db2.gz	JQJNBTDHUZIWQZ-UHFFFAOYSA-N	-1	0	197.209	2.346	20	0		AEADRM
CCC[C@@H](C(=O)[O-])c1ccccn1	82871248	167027821	/nfs/dbraw/zinc/02/78/21/167027821.db2.gz	AKOLZRYXSRTLAS-MRVPVSSYSA-N	-1	0	179.219	2.050	20	0	in-vitro	AEADRM
CCC[C@H](C(=O)[O-])c1ccccn1	82871247	167063051	/nfs/dbraw/zinc/06/30/51/167063051.db2.gz	AKOLZRYXSRTLAS-QMMMGPOBSA-N	-1	0	179.219	2.050	20	0	in-vitro	AEADRM
CCCc1ccccc1NCC(=O)[O-]	44388872	167105415	/nfs/dbraw/zinc/10/54/15/167105415.db2.gz	DXCMYRJGZCDPRO-UHFFFAOYSA-N	-1	0	193.246	2.136	20	0		AEADRM
CCCc1nc(CC)c(C(=O)[O-])s1	57902755	167109735	/nfs/dbraw/zinc/10/97/35/167109735.db2.gz	WCTXVLFQFQHNIC-UHFFFAOYSA-N	-1	0	199.275	2.356	20	0		AEADRM
CCCn1c(C(=O)[O-])cc2occc21	40541673	167115574	/nfs/dbraw/zinc/11/55/74/167115574.db2.gz	QZGKHAQNNWXKPA-UHFFFAOYSA-N	-1	0	193.202	2.343	20	0		AEADRM
CCNc1cc(C(=O)[O-])ccc1C	37087699	167307591	/nfs/dbraw/zinc/30/75/91/167307591.db2.gz	ZUNVYMCJFFRVKY-UHFFFAOYSA-N	-1	0	179.219	2.125	20	0		AEADRM
CCNc1cccc(C(=O)[O-])c1C	37122747	167310021	/nfs/dbraw/zinc/31/00/21/167310021.db2.gz	CZDZCWBIXIVJSE-UHFFFAOYSA-N	-1	0	179.219	2.125	20	0		AEADRM
CCSc1cccc(CC(=O)[O-])c1	95348084	167441434	/nfs/dbraw/zinc/44/14/34/167441434.db2.gz	YCNSIAMNVFIXRR-UHFFFAOYSA-N	-1	0	196.271	2.426	20	0		AEADRM
CC[C@@H](C)CS[C@@H](C)C(=O)[O-]	50423400	167458524	/nfs/dbraw/zinc/45/85/24/167458524.db2.gz	QGJSJFAVRZZFBD-RQJHMYQMSA-N	-1	0	176.281	2.239	20	0		AEADRM
CCNc1ccc(Cl)c(C(=O)[O-])c1	37121101	167311184	/nfs/dbraw/zinc/31/11/84/167311184.db2.gz	BCAHUVMYPYRWOG-UHFFFAOYSA-N	-1	0	199.637	2.470	20	0		AEADRM
CC[C@H](C(=O)[O-])[C@H]1CCCSC1	82391199	167591052	/nfs/dbraw/zinc/59/10/52/167591052.db2.gz	NJCFQRKFYFUOPB-YUMQZZPRSA-N	-1	0	188.292	2.240	20	0		AEADRM
CCc1c[nH]c2c(C(=O)[O-])cccc12	89203940	167722144	/nfs/dbraw/zinc/72/21/44/167722144.db2.gz	HZJNAMKHSRPFLR-UHFFFAOYSA-N	-1	0	189.214	2.429	20	0		AEADRM
CCc1cccc(N[C@H](C)C(=O)[O-])c1	43626593	167748822	/nfs/dbraw/zinc/74/88/22/167748822.db2.gz	HXLKKSLTNUMMGU-MRVPVSSYSA-N	-1	0	193.246	2.134	20	0		AEADRM
CN(C)c1cc(C(=O)[O-])ccc1Cl	59193221	167853700	/nfs/dbraw/zinc/85/37/00/167853700.db2.gz	QBMQJXSQBCYAOS-UHFFFAOYSA-N	-1	0	199.637	2.104	20	0		AEADRM
COc1cc(C)c([S-])cc1OC	36824617	168230225	/nfs/dbraw/zinc/23/02/25/168230225.db2.gz	HAZVSNQMNFGKEJ-UHFFFAOYSA-N	-1	0	184.260	2.301	20	0		AEADRM
COc1cc(F)c([S-])c(F)c1	37903844	168235989	/nfs/dbraw/zinc/23/59/89/168235989.db2.gz	VGMXRZSPWYTHMO-UHFFFAOYSA-N	-1	0	176.187	2.262	20	0		AEADRM
COc1ccc(F)cc1[C@H](C)C(=O)[O-]	36157102	168253857	/nfs/dbraw/zinc/25/38/57/168253857.db2.gz	NOPTYWYNOACULA-LURJTMIESA-N	-1	0	198.193	2.022	20	0		AEADRM
COc1ccc(F)cc1[C@@H](C)C(=O)[O-]	36157105	168255126	/nfs/dbraw/zinc/25/51/26/168255126.db2.gz	NOPTYWYNOACULA-ZCFIWIBFSA-N	-1	0	198.193	2.022	20	0		AEADRM
COc1cccc(/C(C)=C\C(=O)[O-])c1	76581459	168268382	/nfs/dbraw/zinc/26/83/82/168268382.db2.gz	GTVHLYBUAHVRRK-VURMDHGXSA-N	-1	0	192.214	2.183	20	0		AEADRM
CSCc1cc(C)c(C(=O)[O-])o1	38063411	168304818	/nfs/dbraw/zinc/30/48/18/168304818.db2.gz	TTYLHSLLHMSECB-UHFFFAOYSA-N	-1	0	186.232	2.149	20	0		AEADRM
C[C@@H](C(=O)[O-])c1ccc2c(c1)CCC2	36156572	168329218	/nfs/dbraw/zinc/32/92/18/168329218.db2.gz	ITXZGGXWFWJKSF-MRVPVSSYSA-N	-1	0	190.242	2.363	20	0		AEADRM
C[C@@H](CC(=O)[O-])Oc1ccccc1F	35740160	168335013	/nfs/dbraw/zinc/33/50/13/168335013.db2.gz	AQHISWWUFWNZLO-ZETCQYMHSA-N	-1	0	198.193	2.068	20	0		AEADRM
C[C@@H](CC(=O)[O-])Nc1ccc(F)cc1	5559522	168335206	/nfs/dbraw/zinc/33/52/06/168335206.db2.gz	VJXRYEOGGXCCGF-ZETCQYMHSA-N	-1	0	197.209	2.101	20	0		AEADRM
C[C@@H](CC(=O)[O-])Oc1ccc(F)cc1	35740241	168335212	/nfs/dbraw/zinc/33/52/12/168335212.db2.gz	RZEIOHDDGGPORL-ZETCQYMHSA-N	-1	0	198.193	2.068	20	0		AEADRM
C[C@@H](CC(=O)[O-])Nc1cccc(F)c1	35748271	168335621	/nfs/dbraw/zinc/33/56/21/168335621.db2.gz	MTVQBEAPTKRWOM-ZETCQYMHSA-N	-1	0	197.209	2.101	20	0		AEADRM
C[C@@H](CC(=O)[O-])Oc1cccc(F)c1	34363190	168335645	/nfs/dbraw/zinc/33/56/45/168335645.db2.gz	KSEGLWDXBRQLSR-ZETCQYMHSA-N	-1	0	198.193	2.068	20	0		AEADRM
C[C@@H]1CCCC[C@H]1SCC(=O)[O-]	62719713	168417216	/nfs/dbraw/zinc/41/72/16/168417216.db2.gz	UDFZLVFDEBESGL-HTQZYQBOSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@@](Cl)(C(=O)[O-])c1ccccc1	75576780	168494388	/nfs/dbraw/zinc/49/43/88/168494388.db2.gz	QYDWVWHHWQRBEA-VIFPVBQESA-N	-1	0	184.622	2.225	20	0		AEADRM
C[C@H](C(=O)[O-])c1ccc2c(c1)CCC2	36156570	168515940	/nfs/dbraw/zinc/51/59/40/168515940.db2.gz	ITXZGGXWFWJKSF-QMMMGPOBSA-N	-1	0	190.242	2.363	20	0		AEADRM
C[C@H](CC(=O)[O-])Nc1ccc(F)cc1	5560079	168523416	/nfs/dbraw/zinc/52/34/16/168523416.db2.gz	VJXRYEOGGXCCGF-SSDOTTSWSA-N	-1	0	197.209	2.101	20	0		AEADRM
C[C@H]1CCC[C@@H](SCC(=O)[O-])C1	54687796	168610446	/nfs/dbraw/zinc/61/04/46/168610446.db2.gz	SBAXYTRFPOFEOQ-JGVFFNPUSA-N	-1	0	188.292	2.383	20	0		AEADRM
Cc1c(F)cccc1N[C@H](C)C(=O)[O-]	43628266	168711929	/nfs/dbraw/zinc/71/19/29/168711929.db2.gz	HRZPEZZRAMHABJ-SSDOTTSWSA-N	-1	0	197.209	2.019	20	0		AEADRM
Cc1cc(C)cc([C@H](C)C(=O)[O-])c1	38482135	168745558	/nfs/dbraw/zinc/74/55/58/168745558.db2.gz	HINDWPQRDXPURN-VIFPVBQESA-N	-1	0	178.231	2.492	20	0		AEADRM
Cc1cc(F)ccc1N[C@H](C)C(=O)[O-]	43626581	168762079	/nfs/dbraw/zinc/76/20/79/168762079.db2.gz	JXQPQBZGSHJWSJ-SSDOTTSWSA-N	-1	0	197.209	2.019	20	0		AEADRM
Cc1cc(N[C@@H](C)C(=O)[O-])ccc1F	61097677	168772874	/nfs/dbraw/zinc/77/28/74/168772874.db2.gz	VTJVAZFPYJNHBD-ZETCQYMHSA-N	-1	0	197.209	2.019	20	0		AEADRM
Cc1cc([C@@H](C)C(=O)[O-])cs1	60141768	168778217	/nfs/dbraw/zinc/77/82/17/168778217.db2.gz	ZZXSPDVUSADDJU-ZCFIWIBFSA-N	-1	0	170.233	2.245	20	0		AEADRM
Cc1cc([C@H](C)C(=O)[O-])cs1	60141769	168782000	/nfs/dbraw/zinc/78/20/00/168782000.db2.gz	ZZXSPDVUSADDJU-LURJTMIESA-N	-1	0	170.233	2.245	20	0		AEADRM
Cc1ccc(F)cc1N[C@H](C)C(=O)[O-]	43626544	168820123	/nfs/dbraw/zinc/82/01/23/168820123.db2.gz	IKKQGIOAYMGKAH-SSDOTTSWSA-N	-1	0	197.209	2.019	20	0		AEADRM
Cc1ccc(N[C@H](C)CC(=O)[O-])cc1	35748528	168827295	/nfs/dbraw/zinc/82/72/95/168827295.db2.gz	ODQAASVGZULVBS-SECBINFHSA-N	-1	0	193.246	2.270	20	0		AEADRM
Cc1ccc(N[C@@H](C)CC(=O)[O-])cc1	35748526	168827870	/nfs/dbraw/zinc/82/78/70/168827870.db2.gz	ODQAASVGZULVBS-VIFPVBQESA-N	-1	0	193.246	2.270	20	0		AEADRM
Cc1ccc(O[C@@H](C)CC(=O)[O-])cc1	35740422	168832140	/nfs/dbraw/zinc/83/21/40/168832140.db2.gz	RJGOZXOYAUCMCF-VIFPVBQESA-N	-1	0	194.230	2.237	20	0		AEADRM
Cc1ccc([C@H](C(=O)[O-])C(C)C)cn1	62948447	168838786	/nfs/dbraw/zinc/83/87/86/168838786.db2.gz	PMYSWJSBSKBDRW-SNVBAGLBSA-N	-1	0	193.246	2.214	20	0		AEADRM
Cc1cccc(N[C@@H](C)CC(=O)[O-])c1	35747478	168869958	/nfs/dbraw/zinc/86/99/58/168869958.db2.gz	JZHRLKDYSPLBMM-VIFPVBQESA-N	-1	0	193.246	2.270	20	0		AEADRM
Cc1cccc2cc(CC(=O)[O-])oc12	20389166	168879785	/nfs/dbraw/zinc/87/97/85/168879785.db2.gz	QCFKIQBGVVSBRF-UHFFFAOYSA-N	-1	0	190.198	2.368	20	0		AEADRM
Cc1ccncc1[C@@H](C(=O)[O-])C(C)C	82896134	168891736	/nfs/dbraw/zinc/89/17/36/168891736.db2.gz	YMLFAIQGSUYKQI-JTQLQIEISA-N	-1	0	193.246	2.214	20	0		AEADRM
Cc1ccncc1[C@H](C(=O)[O-])C(C)C	82896133	168894103	/nfs/dbraw/zinc/89/41/03/168894103.db2.gz	YMLFAIQGSUYKQI-SNVBAGLBSA-N	-1	0	193.246	2.214	20	0		AEADRM
Cc1ccsc1[C@H]1C[C@H]1C(=O)[O-]	37380773	168897025	/nfs/dbraw/zinc/89/70/25/168897025.db2.gz	INEMTYIXBMMJIJ-NKWVEPMBSA-N	-1	0	182.244	2.245	20	0		AEADRM
Cc1ccsc1[C@@H]1C[C@@H]1C(=O)[O-]	37380765	168897252	/nfs/dbraw/zinc/89/72/52/168897252.db2.gz	INEMTYIXBMMJIJ-RQJHMYQMSA-N	-1	0	182.244	2.245	20	0		AEADRM
Cc1nsc2ccc(C(=O)[O-])cc12	34447801	169006721	/nfs/dbraw/zinc/00/67/21/169006721.db2.gz	NSGKJCIWPOVPFW-UHFFFAOYSA-N	-1	0	193.227	2.303	20	0		AEADRM
Cc1nc(C(=O)[O-])cc2ccccc12	72188002	168932156	/nfs/dbraw/zinc/93/21/56/168932156.db2.gz	DKZQAXBFQVRGMQ-UHFFFAOYSA-N	-1	0	187.198	2.241	20	0		AEADRM
Nc1cc(Cl)c([O-])c(Cl)c1F	34267836	169284789	/nfs/dbraw/zinc/28/47/89/169284789.db2.gz	WAVYUNQLKRCASL-UHFFFAOYSA-N	-1	0	196.008	2.420	20	0		AEADRM
Nc1cc(Cl)c(F)cc1[S-]	82728827	169285019	/nfs/dbraw/zinc/28/50/19/169285019.db2.gz	YSMZBZMPJAUMAY-UHFFFAOYSA-N	-1	0	177.631	2.350	20	0		AEADRM
Nc1ccc(/C=C/C(=O)[O-])cc1Cl	67176131	169289878	/nfs/dbraw/zinc/28/98/78/169289878.db2.gz	KCHLPYIMCIZTLY-DUXPYHPUSA-N	-1	0	197.621	2.020	20	0		AEADRM
Nc1cccc2sc(C(=O)[O-])cc12	39083847	169297745	/nfs/dbraw/zinc/29/77/45/169297745.db2.gz	UQAHLQURLDOLKK-UHFFFAOYSA-N	-1	0	193.227	2.182	20	0		AEADRM
O=C([O-])/C=C/[C@@H]1C[C@@H]2CC[C@H]1C2	34588983	169334012	/nfs/dbraw/zinc/33/40/12/169334012.db2.gz	CVZJZTLSHVMYOU-GYPDQYIGSA-N	-1	0	166.220	2.063	20	0		AEADRM
O=C([O-])/C=C/[C@H]1C[C@@H]2CC[C@H]1C2	34588981	169334225	/nfs/dbraw/zinc/33/42/25/169334225.db2.gz	CVZJZTLSHVMYOU-ORDVQYNKSA-N	-1	0	166.220	2.063	20	0		AEADRM
O=C([O-])/C=C\c1ccc(Cl)s1	95904802	169335196	/nfs/dbraw/zinc/33/51/96/169335196.db2.gz	JAFVPRMULXJDEN-RQOWECAXSA-N	-1	0	188.635	2.499	20	0		AEADRM
O=C([O-])/C=C\c1ccc2[nH]ccc2c1	83327912	169335273	/nfs/dbraw/zinc/33/52/73/169335273.db2.gz	XKDUSMDFTBTTGY-RQOWECAXSA-N	-1	0	187.198	2.266	20	0		AEADRM
O=C([O-])/C=C\SCc1ccco1	95627308	169335407	/nfs/dbraw/zinc/33/54/07/169335407.db2.gz	GTNXNVOMXUGSQS-HYXAFXHYSA-N	-1	0	184.216	2.111	20	0		AEADRM
O=C([O-])CCC1Cc2ccccc2C1	38761503	169337233	/nfs/dbraw/zinc/33/72/33/169337233.db2.gz	JZBNSIMTJHPGGP-UHFFFAOYSA-N	-1	0	190.242	2.266	20	0		AEADRM
O=C([O-])CCCSc1ccncc1	39117100	169337309	/nfs/dbraw/zinc/33/73/09/169337309.db2.gz	MIJQGQHJUNSPII-UHFFFAOYSA-N	-1	0	197.259	2.039	20	0		AEADRM
O=C([O-])CCCSc1ccccn1	19399775	169337609	/nfs/dbraw/zinc/33/76/09/169337609.db2.gz	JFORGGPLCFNQQX-UHFFFAOYSA-N	-1	0	197.259	2.039	20	0		AEADRM
O=C([O-])CCSCC1CCCC1	48732290	169338651	/nfs/dbraw/zinc/33/86/51/169338651.db2.gz	PZKMPIDWVFATPN-UHFFFAOYSA-N	-1	0	188.292	2.385	20	0		AEADRM
O=C([O-])CC[C@@H]1CC1(Cl)Cl	334163751	169338947	/nfs/dbraw/zinc/33/89/47/169338947.db2.gz	AQFCAHAVXIEJEV-SCSAIBSYSA-N	-1	0	183.034	2.045	20	0		AEADRM
O=C([O-])CC[C@H]1CC1(Cl)Cl	334163750	169339194	/nfs/dbraw/zinc/33/91/94/169339194.db2.gz	AQFCAHAVXIEJEV-BYPYZUCNSA-N	-1	0	183.034	2.045	20	0		AEADRM
O=C([O-])C[C@@H]1C=CCCCC1	38810022	169342489	/nfs/dbraw/zinc/34/24/89/169342489.db2.gz	XJFJDOWVNZAZFJ-MRVPVSSYSA-N	-1	0	154.209	2.208	20	0		AEADRM
O=C([O-])C[C@H]1C=CCCCC1	38810023	169343010	/nfs/dbraw/zinc/34/30/10/169343010.db2.gz	XJFJDOWVNZAZFJ-QMMMGPOBSA-N	-1	0	154.209	2.208	20	0		AEADRM
O=C([O-])Cc1csc(C2CCC2)n1	83120174	169344147	/nfs/dbraw/zinc/34/41/47/169344147.db2.gz	DPAQJNDEYLWXMP-UHFFFAOYSA-N	-1	0	197.259	2.038	20	0		AEADRM
O=C([O-])N1CCC2(CCCC2)CC1	39126123	169344869	/nfs/dbraw/zinc/34/48/69/169344869.db2.gz	OZGHNMVYGQTDTR-UHFFFAOYSA-N	-1	0	183.251	2.321	20	0		AEADRM
O=C([O-])[C@@H](F)c1ccc(F)c(F)c1	67172206	169346354	/nfs/dbraw/zinc/34/63/54/169346354.db2.gz	HDBXNJTUJLQAOI-ZETCQYMHSA-N	-1	0	190.120	2.060	20	0		AEADRM
O=C([O-])[C@@H]1CCCC[C@H]1n1cccc1	74248276	169346873	/nfs/dbraw/zinc/34/68/73/169346873.db2.gz	ONSWIAWKVXLJQB-NXEZZACHSA-N	-1	0	193.246	2.304	20	0		AEADRM
O=C([O-])[C@@H]1CCCCCC12CC2	82401963	169346949	/nfs/dbraw/zinc/34/69/49/169346949.db2.gz	GNECTEZVAHVONR-QMMMGPOBSA-N	-1	0	168.236	2.432	20	0		AEADRM
O=C([O-])[C@@H]1CCCC[C@@H]1n1cccc1	74248277	169346980	/nfs/dbraw/zinc/34/69/80/169346980.db2.gz	ONSWIAWKVXLJQB-ZJUUUORDSA-N	-1	0	193.246	2.304	20	0		AEADRM
O=C([O-])[C@@H]1CCCCCC1(F)F	95829144	169347043	/nfs/dbraw/zinc/34/70/43/169347043.db2.gz	RCMLHHJECLLXHA-LURJTMIESA-N	-1	0	178.178	2.287	20	0		AEADRM
O=C([O-])[C@H](F)c1ccc(F)c(F)c1	67172207	169351196	/nfs/dbraw/zinc/35/11/96/169351196.db2.gz	HDBXNJTUJLQAOI-SSDOTTSWSA-N	-1	0	190.120	2.060	20	0		AEADRM
O=C([O-])[C@H]1CCCCCC12CC2	82401962	169351609	/nfs/dbraw/zinc/35/16/09/169351609.db2.gz	GNECTEZVAHVONR-MRVPVSSYSA-N	-1	0	168.236	2.432	20	0		AEADRM
O=C([O-])[C@H]1CCCC[C@@H]1n1cccc1	74248275	169351795	/nfs/dbraw/zinc/35/17/95/169351795.db2.gz	ONSWIAWKVXLJQB-UWVGGRQHSA-N	-1	0	193.246	2.304	20	0		AEADRM
O=C([O-])[C@H]1CCCC[C@H]1n1cccc1	74248274	169351970	/nfs/dbraw/zinc/35/19/70/169351970.db2.gz	ONSWIAWKVXLJQB-VHSXEESVSA-N	-1	0	193.246	2.304	20	0		AEADRM
O=C([O-])[C@H]1CCCCCC1(F)F	95829142	169352007	/nfs/dbraw/zinc/35/20/07/169352007.db2.gz	RCMLHHJECLLXHA-ZCFIWIBFSA-N	-1	0	178.178	2.287	20	0		AEADRM
O=C([O-])c1c(F)ccc2ccncc12	390822173	169355467	/nfs/dbraw/zinc/35/54/67/169355467.db2.gz	ONWAQCJVFPMDNQ-UHFFFAOYSA-N	-1	0	191.161	2.072	20	0		AEADRM
O=C([O-])c1cc(C(F)(F)F)cs1	62725145	169355555	/nfs/dbraw/zinc/35/55/55/169355555.db2.gz	ZXPTVJAKAVUHIO-UHFFFAOYSA-N	-1	0	196.149	2.465	20	0		AEADRM
O=C([O-])c1cc(-c2cccs2)c[nH]1	77277670	169355641	/nfs/dbraw/zinc/35/56/41/169355641.db2.gz	MAFLOXAPHJGMMK-UHFFFAOYSA-N	-1	0	193.227	2.441	20	0		AEADRM
O=C([O-])c1cc2cccc(F)c2cn1	74273703	169356639	/nfs/dbraw/zinc/35/66/39/169356639.db2.gz	SGUQKOOPPLSFCJ-UHFFFAOYSA-N	-1	0	191.161	2.072	20	0		AEADRM
O=C([O-])c1cc(F)ccc1NC1CC1	71506954	169356689	/nfs/dbraw/zinc/35/66/89/169356689.db2.gz	GNEPBPOVMKVYEW-UHFFFAOYSA-N	-1	0	195.193	2.098	20	0		AEADRM
O=C([O-])c1ccc(-c2ccno2)cc1	82880844	169357503	/nfs/dbraw/zinc/35/75/03/169357503.db2.gz	MNASSJPQLJZBQS-UHFFFAOYSA-N	-1	0	189.170	2.040	20	0		AEADRM
O=C([O-])c1ccc(NCC2CC2)cc1	37507333	169357643	/nfs/dbraw/zinc/35/76/43/169357643.db2.gz	DXRKKLNAJJOVJN-UHFFFAOYSA-N	-1	0	191.230	2.207	20	0		AEADRM
O=C([O-])c1ccc(-c2ccoc2)nc1	215686269	169357895	/nfs/dbraw/zinc/35/78/95/169357895.db2.gz	PEDISKNONWNBOG-UHFFFAOYSA-N	-1	0	189.170	2.040	20	0		AEADRM
O=C([O-])c1cccc([C@H]2CCCO2)c1	215685863	169358686	/nfs/dbraw/zinc/35/86/86/169358686.db2.gz	HFYGWGFPVSMDAA-SNVBAGLBSA-N	-1	0	192.214	2.236	20	0		AEADRM
O=C([O-])c1cccc(NCC2CC2)c1	37507334	169358781	/nfs/dbraw/zinc/35/87/81/169358781.db2.gz	UFDQVRHQHBWSLR-UHFFFAOYSA-N	-1	0	191.230	2.207	20	0		AEADRM
O=C([O-])c1cccc2c(F)ccnc12	91692915	169358783	/nfs/dbraw/zinc/35/87/83/169358783.db2.gz	YRDRTSMZKXNFAU-UHFFFAOYSA-N	-1	0	191.161	2.072	20	0		AEADRM
O=C([O-])c1cccc([C@@H]2CCCO2)c1	215685808	169358817	/nfs/dbraw/zinc/35/88/17/169358817.db2.gz	HFYGWGFPVSMDAA-JTQLQIEISA-N	-1	0	192.214	2.236	20	0		AEADRM
O=C([O-])c1cnc(C2CCC2)s1	83275537	169359589	/nfs/dbraw/zinc/35/95/89/169359589.db2.gz	RKQVMDFILOTXAY-UHFFFAOYSA-N	-1	0	183.232	2.109	20	0		AEADRM
O=C([O-])c1coc2c(F)ccc(F)c12	75882417	169360273	/nfs/dbraw/zinc/36/02/73/169360273.db2.gz	KHLNIBUCCMIYOD-UHFFFAOYSA-N	-1	0	198.124	2.409	20	0		AEADRM
O=C([O-])c1cncc2c(F)cccc12	253532905	169360349	/nfs/dbraw/zinc/36/03/49/169360349.db2.gz	FHBNRTQVPCOTAZ-UHFFFAOYSA-N	-1	0	191.161	2.072	20	0		AEADRM
O=C([O-])c1conc1C1CCCCC1	82386799	169360374	/nfs/dbraw/zinc/36/03/74/169360374.db2.gz	SKKLYAFOVSKYJQ-UHFFFAOYSA-N	-1	0	195.218	2.421	20	0		AEADRM
O=C([O-])c1csc(C2CCC2)n1	59033515	169360457	/nfs/dbraw/zinc/36/04/57/169360457.db2.gz	DHNVCRUUEJKWTP-UHFFFAOYSA-N	-1	0	183.232	2.109	20	0		AEADRM
O=C([O-])c1csc(C2CCCC2)n1	37756482	169360845	/nfs/dbraw/zinc/36/08/45/169360845.db2.gz	VNGMTQMOOWSZGQ-UHFFFAOYSA-N	-1	0	197.259	2.499	20	0		AEADRM
CC(C)c1cccc(O)c1C(=O)[O-]	19801674	171035690	/nfs/dbraw/zinc/03/56/90/171035690.db2.gz	FQQMNSLYXWCSFC-UHFFFAOYSA-N	-1	0	180.203	2.214	20	0		AEADRM
O=C([O-])c1nc(-c2ccco2)cs1	32009133	171049357	/nfs/dbraw/zinc/04/93/57/171049357.db2.gz	ZLXCENSBRQNEPI-UHFFFAOYSA-N	-1	0	195.199	2.101	20	0		AEADRM
O=C([O-])[C@]12CCCC[C@H]1CCC2	34448924	171055512	/nfs/dbraw/zinc/05/55/12/171055512.db2.gz	OKTPRGBVHMUMMW-WPRPVWTQSA-N	-1	0	168.236	2.432	20	0	in-vitro	AEADRM
Nc1ccc(Cl)c([S-])c1	35530332	171058687	/nfs/dbraw/zinc/05/86/87/171058687.db2.gz	SBTNBOPVNUUAQJ-UHFFFAOYSA-N	-1	0	159.641	2.211	20	0	in-vitro	AEADRM
Cc1ccccc1O[C@H](C)CC(=O)[O-]	35740235	171059749	/nfs/dbraw/zinc/05/97/49/171059749.db2.gz	MVFHUJRBONYBDQ-SECBINFHSA-N	-1	0	194.230	2.237	20	0		AEADRM
Cc1ccccc1O[C@@H](C)CC(=O)[O-]	35740233	171059751	/nfs/dbraw/zinc/05/97/51/171059751.db2.gz	MVFHUJRBONYBDQ-VIFPVBQESA-N	-1	0	194.230	2.237	20	0		AEADRM
Cc1ccccc1N[C@H](C)CC(=O)[O-]	35748551	171060010	/nfs/dbraw/zinc/06/00/10/171060010.db2.gz	ZVLFGDMSKLFXET-SECBINFHSA-N	-1	0	193.246	2.270	20	0		AEADRM
Cc1ccccc1N[C@@H](C)CC(=O)[O-]	35748549	171060065	/nfs/dbraw/zinc/06/00/65/171060065.db2.gz	ZVLFGDMSKLFXET-VIFPVBQESA-N	-1	0	193.246	2.270	20	0		AEADRM
O=C([O-])c1ccccc1NCC1CC1	36883863	171062168	/nfs/dbraw/zinc/06/21/68/171062168.db2.gz	NLBRMUBAWYBKGK-UHFFFAOYSA-N	-1	0	191.230	2.207	20	0		AEADRM
CC(C)c1ccccc1NCC(=O)[O-]	57332662	171100107	/nfs/dbraw/zinc/10/01/07/171100107.db2.gz	VKOCRIALLJMIHZ-UHFFFAOYSA-N	-1	0	193.246	2.307	20	0		AEADRM
CNc1ccc(C(=O)[O-])cc1Cl	62795441	171103893	/nfs/dbraw/zinc/10/38/93/171103893.db2.gz	CLWMSQYWBIPQLY-UHFFFAOYSA-N	-1	0	185.610	2.080	20	0		AEADRM
O=C([O-])c1cccnc1-c1ccco1	65347009	171104364	/nfs/dbraw/zinc/10/43/64/171104364.db2.gz	PJEUBVJVPKRIGE-UHFFFAOYSA-N	-1	0	189.170	2.040	20	0		AEADRM
O=C([O-])[C@H]1[C@H](c2ccccc2)C1(F)F	68577137	171104853	/nfs/dbraw/zinc/10/48/53/171104853.db2.gz	ZJTJSILEHUGFMC-JGVFFNPUSA-N	-1	0	198.168	2.120	20	0		AEADRM
O=C([O-])[C@H]1[C@@H](c2ccccc2)C1(F)F	68577135	171105110	/nfs/dbraw/zinc/10/51/10/171105110.db2.gz	ZJTJSILEHUGFMC-HTQZYQBOSA-N	-1	0	198.168	2.120	20	0		AEADRM
O=C([O-])C1(C2CCCC2)CC1	71482982	171107459	/nfs/dbraw/zinc/10/74/59/171107459.db2.gz	SXTCWDQCRZCJEH-UHFFFAOYSA-N	-1	0	154.209	2.041	20	0		AEADRM
O=C([O-])Cc1ccc(-c2ccco2)o1	75490770	171111739	/nfs/dbraw/zinc/11/17/39/171111739.db2.gz	DVWKJJBAHWFUCW-UHFFFAOYSA-N	-1	0	192.170	2.167	20	0		AEADRM
O=C([O-])c1nccc2ccc(F)cc12	74273693	171112163	/nfs/dbraw/zinc/11/21/63/171112163.db2.gz	QOEOGRISHUBJEK-UHFFFAOYSA-N	-1	0	191.161	2.072	20	0		AEADRM
O=C([O-])c1nc(C2CCCC2)cs1	82385099	171122148	/nfs/dbraw/zinc/12/21/48/171122148.db2.gz	SHTQTKVZZSVPDZ-UHFFFAOYSA-N	-1	0	197.259	2.499	20	0		AEADRM
O=C([O-])c1cccc(-c2ccno2)c1	82880841	171127102	/nfs/dbraw/zinc/12/71/02/171127102.db2.gz	PYSKVEAWYLWSAF-UHFFFAOYSA-N	-1	0	189.170	2.040	20	0		AEADRM
O=C([O-])[C@H]1[C@H]2c3ccccc3CC[C@H]21	85221536	171131340	/nfs/dbraw/zinc/13/13/40/171131340.db2.gz	KZUMNNCSWYNQBY-OUAUKWLOSA-N	-1	0	188.226	2.047	20	0		AEADRM
O=C([O-])[C@@H]1[C@H]2CCc3ccccc3[C@H]21	85221534	171131799	/nfs/dbraw/zinc/13/17/99/171131799.db2.gz	KZUMNNCSWYNQBY-HBNTYKKESA-N	-1	0	188.226	2.047	20	0		AEADRM
O=C([O-])C(C1CCC1)C1CCC1	84250333	171131854	/nfs/dbraw/zinc/13/18/54/171131854.db2.gz	WLPRLHKATMVZNK-UHFFFAOYSA-N	-1	0	168.236	2.287	20	0	in-vitro	AEADRM
O=C([O-])c1nsc2cccc(F)c12	83983419	171131939	/nfs/dbraw/zinc/13/19/39/171131939.db2.gz	MDCUQLQLSZBVNW-UHFFFAOYSA-N	-1	0	197.190	2.134	20	0		AEADRM
O=C([O-])c1nc(F)cc2ccccc12	95643048	171136713	/nfs/dbraw/zinc/13/67/13/171136713.db2.gz	USHNXHNIVWSXTR-UHFFFAOYSA-N	-1	0	191.161	2.072	20	0		AEADRM
[O-]c1ccc(F)c2ncsc12	95643073	171136940	/nfs/dbraw/zinc/13/69/40/171136940.db2.gz	GTUBXOCLLCGBKI-UHFFFAOYSA-N	-1	0	169.180	2.141	20	0		AEADRM
O=C([O-])c1occ2c1CCCCC2	95883914	171139991	/nfs/dbraw/zinc/13/99/91/171139991.db2.gz	DXQHKTBCLVXEQB-UHFFFAOYSA-N	-1	0	180.203	2.247	20	0		AEADRM
O=c1c(Cl)c[n-]c(F)c1Cl	95929557	171140319	/nfs/dbraw/zinc/14/03/19/171140319.db2.gz	JKYVJZBAALRNEB-UHFFFAOYSA-N	-1	0	181.981	2.233	20	0		AEADRM
O=C([O-])C/C=C\c1cccc(F)c1	95920174	171140405	/nfs/dbraw/zinc/14/04/05/171140405.db2.gz	DKMPQUMKZCYVKU-RQOWECAXSA-N	-1	0	180.178	2.314	20	0		AEADRM
[O-]C(=S)Cc1ccc(F)cc1F	95934984	171140542	/nfs/dbraw/zinc/14/05/42/171140542.db2.gz	NQCYGVZAFKEKMM-UHFFFAOYSA-N	-1	0	188.198	2.393	20	0		AEADRM
O=C([O-])C/C=C\c1ccc(F)cc1	95917459	171140747	/nfs/dbraw/zinc/14/07/47/171140747.db2.gz	QAGIVIOMWOTHEP-UPHRSURJSA-N	-1	0	180.178	2.314	20	0		AEADRM
[O-]C(=S)Cc1ccc(F)c(F)c1	95935275	171140776	/nfs/dbraw/zinc/14/07/76/171140776.db2.gz	SIDMAKLLOODHQQ-UHFFFAOYSA-N	-1	0	188.198	2.393	20	0		AEADRM
O=C([O-])[C@@](F)(Cl)c1ccccc1	97054242	171142550	/nfs/dbraw/zinc/14/25/50/171142550.db2.gz	IBEUVZKIKMCNIT-MRVPVSSYSA-N	-1	0	188.585	2.132	20	0	in-vitro	AEADRM
O=C([O-])[C@](F)(Cl)c1ccccc1	97054241	171142714	/nfs/dbraw/zinc/14/27/14/171142714.db2.gz	IBEUVZKIKMCNIT-QMMMGPOBSA-N	-1	0	188.585	2.132	20	0	in-vitro	AEADRM
O=C([O-])C1(C2CCC2)CCC1	161203761	171163831	/nfs/dbraw/zinc/16/38/31/171163831.db2.gz	CELRFWNPNKRGLY-UHFFFAOYSA-N	-1	0	154.209	2.041	20	0		AEADRM
O=C([O-])Cc1cc2cccc(F)c2o1	82387661	171168752	/nfs/dbraw/zinc/16/87/52/171168752.db2.gz	YYXNGLJMRAOFKL-UHFFFAOYSA-N	-1	0	194.161	2.199	20	0		AEADRM
O=C([O-])Cc1ccc(C2CC2)s1	82395236	171170071	/nfs/dbraw/zinc/17/00/71/171170071.db2.gz	IJIDZABACSXARK-UHFFFAOYSA-N	-1	0	182.244	2.253	20	0		AEADRM
O=C([O-])c1ccccc1[C@H]1CCCO1	215685978	171180732	/nfs/dbraw/zinc/18/07/32/171180732.db2.gz	SXDYQCRWFFLATQ-SNVBAGLBSA-N	-1	0	192.214	2.236	20	0		AEADRM
O=C([O-])c1ccnc(-c2ccoc2)c1	215686342	171181154	/nfs/dbraw/zinc/18/11/54/171181154.db2.gz	VMEZENYWAAFWDI-UHFFFAOYSA-N	-1	0	189.170	2.040	20	0		AEADRM
O=C([O-])c1ccccc1[C@@H]1CCCO1	215685926	171181232	/nfs/dbraw/zinc/18/12/32/171181232.db2.gz	SXDYQCRWFFLATQ-JTQLQIEISA-N	-1	0	192.214	2.236	20	0		AEADRM
O=C([O-])c1cccnc1-c1ccoc1	215686416	171181248	/nfs/dbraw/zinc/18/12/48/171181248.db2.gz	UXHCYBJJLOVNEZ-UHFFFAOYSA-N	-1	0	189.170	2.040	20	0		AEADRM
[O-]c1c(F)cc(-c2cc[nH]n2)cc1F	261508937	171188132	/nfs/dbraw/zinc/18/81/32/171188132.db2.gz	YLDKMQAQRNJPLC-UHFFFAOYSA-N	-1	0	196.156	2.061	20	0		AEADRM
[O-]c1c(F)cc(Cl)c(F)c1F	136674829	171199173	/nfs/dbraw/zinc/19/91/73/171199173.db2.gz	RJNMOLXDPKEKAD-UHFFFAOYSA-N	-1	0	182.528	2.463	20	0		AEADRM
CO[C@]1(C(=O)[O-])CCCC(C)(C)C1	160614807	344171631	/nfs/dbraw/zinc/17/16/31/344171631.db2.gz	NVSXBJRSOWNRLU-SNVBAGLBSA-N	-1	0	186.251	2.056	20	0		AEADRM
O=C([O-])C1C[C@@H]2CC[C@H](C1)C2(F)F	222974895	344455400	/nfs/dbraw/zinc/45/54/00/344455400.db2.gz	LIPBXIBHSQTLEK-DGUCWDHESA-N	-1	0	190.189	2.143	20	0		AEADRM
C[C@H]1[C@@H](/C=C/C(=O)[O-])C1(Cl)Cl	149327775	190613472	/nfs/dbraw/zinc/61/34/72/190613472.db2.gz	JZLAOOIDMOZRQB-CSCGYKLNSA-N	-1	0	195.045	2.067	20	0		AEADRM
C[C@H]1[C@H](/C=C/C(=O)[O-])C1(Cl)Cl	149327360	190613512	/nfs/dbraw/zinc/61/35/12/190613512.db2.gz	JZLAOOIDMOZRQB-PREYNSRTSA-N	-1	0	195.045	2.067	20	0		AEADRM
CCCCCn1[n-]c(CC)c(C)c1=O	634618988	347422624	/nfs/dbraw/zinc/42/26/24/347422624.db2.gz	LBMQKDYFYIFSAJ-VIFPVBQESA-N	-1	0	196.294	2.421	20	0		AEADRM
CC1(C)C[C@@](C)(C(=O)[O-])C(C)(C)O1	536954995	352192748	/nfs/dbraw/zinc/19/27/48/352192748.db2.gz	SUIPYONAWALXOC-JTQLQIEISA-N	-1	0	186.251	2.055	20	0		AEADRM
CCc1[n-]n(C(CC)CC)c(=O)c1C	110454848	409462927	/nfs/dbraw/zinc/46/29/27/409462927.db2.gz	MRAYMSSOZGMLIF-QMMMGPOBSA-N	-1	0	196.294	2.419	20	0		AEADRM
C[C@@H]1CCC[C@@](C)(C(=O)[O-])C1	83777978	325608801	/nfs/dbraw/zinc/60/88/01/325608801.db2.gz	WVLQDTAUYSTLIT-VXNVDRBHSA-N	-1	0	156.225	2.287	20	0		AEADRM
C[C@@H]1Cc2onc(C(=O)[O-])c2[C@@H](C)C1	87546462	325611552	/nfs/dbraw/zinc/61/15/52/325611552.db2.gz	ZWUBATBRTGNLTE-WDSKDSINSA-N	-1	0	195.218	2.059	20	0		AEADRM
C[C@@H]1Cc2onc(C(=O)[O-])c2[C@H](C)C1	87546458	325611688	/nfs/dbraw/zinc/61/16/88/325611688.db2.gz	ZWUBATBRTGNLTE-NTSWFWBYSA-N	-1	0	195.218	2.059	20	0		AEADRM
C[C@H]1C[C@@H](C)Cc2onc(C(=O)[O-])c21	87546464	325611721	/nfs/dbraw/zinc/61/17/21/325611721.db2.gz	ZWUBATBRTGNLTE-RITPCOANSA-N	-1	0	195.218	2.059	20	0		AEADRM
O=C([O-])c1ccc(C2CCC2)o1	107120684	325618652	/nfs/dbraw/zinc/61/86/52/325618652.db2.gz	SNKSOUQFKOVCFT-UHFFFAOYSA-N	-1	0	166.176	2.245	20	0		AEADRM
CC(C)[C@@H]1CCc2o[n-]c(=O)c2C1	536950603	325668195	/nfs/dbraw/zinc/66/81/95/325668195.db2.gz	PYVHXXIDLNUUHK-SSDOTTSWSA-N	-1	0	181.235	2.141	20	0		AEADRM
C[C@H]1C[C@@H](C)Cc2o[n-]c(=O)c21	536950780	325668204	/nfs/dbraw/zinc/66/82/04/325668204.db2.gz	TWCQVEZLKGDZMG-RITPCOANSA-N	-1	0	167.208	2.066	20	0		AEADRM
Cc1oc(C2CC2)c(C)c1C(=O)[O-]	536952495	325668880	/nfs/dbraw/zinc/66/88/80/325668880.db2.gz	CHUMIWQLPLZOOK-UHFFFAOYSA-N	-1	0	180.203	2.472	20	0		AEADRM
Cc1[nH]c(C2CC2)c(C)c1C(=O)[O-]	536953060	325669097	/nfs/dbraw/zinc/66/90/97/325669097.db2.gz	HKMLGJVTNJLBNQ-UHFFFAOYSA-N	-1	0	179.219	2.207	20	0		AEADRM
CC[C@@H]1CNc2c(C(=O)[O-])cccc21	536954345	325670155	/nfs/dbraw/zinc/67/01/55/325670155.db2.gz	SQBRQEBMVDHANW-SSDOTTSWSA-N	-1	0	191.230	2.304	20	0		AEADRM
CC1(C)C[C@](C)(C(=O)[O-])C(C)(C)O1	536955009	325670413	/nfs/dbraw/zinc/67/04/13/325670413.db2.gz	SUIPYONAWALXOC-SNVBAGLBSA-N	-1	0	186.251	2.055	20	0		AEADRM
Cc1c(C(=O)[O-])c(C)n(C)c1C1CC1	536955503	325671043	/nfs/dbraw/zinc/67/10/43/325671043.db2.gz	WSCOHJDODBKXAI-UHFFFAOYSA-N	-1	0	193.246	2.218	20	0		AEADRM
CCC1(CC)CC(C(=O)[O-])C1	1845023	342964884	/nfs/dbraw/zinc/96/48/84/342964884.db2.gz	XAOPKUQAMUWBSO-UHFFFAOYSA-N	-1	0	156.225	2.287	20	0		AEADRM
CC[C@H](Sc1ccccn1)C(=O)[O-]	5737214	343006999	/nfs/dbraw/zinc/00/69/99/343006999.db2.gz	XKEQTSJVBJLCHM-ZETCQYMHSA-N	-1	0	197.259	2.037	20	0		AEADRM
CC[C@@H](Sc1ccccn1)C(=O)[O-]	5737259	343007156	/nfs/dbraw/zinc/00/71/56/343007156.db2.gz	XKEQTSJVBJLCHM-SSDOTTSWSA-N	-1	0	197.259	2.037	20	0		AEADRM
CCc1cccc([C@H](C)C(=O)[O-])c1	13646185	343036602	/nfs/dbraw/zinc/03/66/02/343036602.db2.gz	MKBFGUJWHNKZHW-QMMMGPOBSA-N	-1	0	178.231	2.437	20	0		AEADRM
CCc1cccc([C@@H](C)C(=O)[O-])c1	13646184	343036691	/nfs/dbraw/zinc/03/66/91/343036691.db2.gz	MKBFGUJWHNKZHW-MRVPVSSYSA-N	-1	0	178.231	2.437	20	0		AEADRM
CC(C)[C@@H](Nc1ccccc1)C(=O)[O-]	14827254	343040264	/nfs/dbraw/zinc/04/02/64/343040264.db2.gz	MBRPCSKHPRLQQQ-SNVBAGLBSA-N	-1	0	193.246	2.208	20	0		AEADRM
Cc1[nH]c(C(=O)[O-])c(Cl)c1Cl	16697762	343044748	/nfs/dbraw/zinc/04/47/48/343044748.db2.gz	HIXZMJPBUJFSPJ-UHFFFAOYSA-N	-1	0	194.017	2.328	20	0		AEADRM
C[C@H]1C(C(=O)[O-])=Cc2ccccc21	20232195	343069893	/nfs/dbraw/zinc/06/98/93/343069893.db2.gz	FCYXPVYPQBAIJT-SSDOTTSWSA-N	-1	0	174.199	2.272	20	0	in-vitro	AEADRM
CC(C)[C@@H](C(=O)[O-])c1ccc(N)cc1	26507019	343088671	/nfs/dbraw/zinc/08/86/71/343088671.db2.gz	JYXMCNXULLHCEE-SNVBAGLBSA-N	-1	0	193.246	2.093	20	0		AEADRM
Cc1nn(-c2ccccc2)c(C)c1[O-]	31886546	343094362	/nfs/dbraw/zinc/09/43/62/343094362.db2.gz	QQLMNKHEUWDSMW-UHFFFAOYSA-N	-1	0	188.230	2.195	20	0		AEADRM
O=C([O-])[C@H](F)CCc1ccccc1	33966154	343108584	/nfs/dbraw/zinc/10/85/84/343108584.db2.gz	GXPWLXURDGFCCN-SECBINFHSA-N	-1	0	182.194	2.042	20	0		AEADRM
O=C([O-])[C@@H](F)CCc1ccccc1	33966153	343108634	/nfs/dbraw/zinc/10/86/34/343108634.db2.gz	GXPWLXURDGFCCN-VIFPVBQESA-N	-1	0	182.194	2.042	20	0		AEADRM
Cc1cc(Cl)c([O-])cc1[N+](=O)[O-]	34156795	343111942	/nfs/dbraw/zinc/11/19/42/343111942.db2.gz	HFJRPDALZHECPK-UHFFFAOYSA-N	-1	0	187.582	2.262	20	0		AEADRM
O=C([O-])N1CCCc2ccccc21	34170972	343112396	/nfs/dbraw/zinc/11/23/96/343112396.db2.gz	ZLUUPCCXIKTEBG-UHFFFAOYSA-N	-1	0	177.203	2.117	20	0		AEADRM
C[C@H](O)c1ccc([S-])cc1	34286681	343115800	/nfs/dbraw/zinc/11/58/00/343115800.db2.gz	OEFNBHQZFVQRJR-LURJTMIESA-N	-1	0	154.234	2.029	20	0	in-vitro	AEADRM
C[C@H](CC(=O)[O-])Oc1cccc(F)c1	34363191	343117465	/nfs/dbraw/zinc/11/74/65/343117465.db2.gz	KSEGLWDXBRQLSR-SSDOTTSWSA-N	-1	0	198.193	2.068	20	0		AEADRM
Cc1ccc(O[C@H](C)CC(=O)[O-])cc1	35740423	343137911	/nfs/dbraw/zinc/13/79/11/343137911.db2.gz	RJGOZXOYAUCMCF-SECBINFHSA-N	-1	0	194.230	2.237	20	0		AEADRM
C[C@H](CC(=O)[O-])Oc1ccccc1F	35740162	343138038	/nfs/dbraw/zinc/13/80/38/343138038.db2.gz	AQHISWWUFWNZLO-SSDOTTSWSA-N	-1	0	198.193	2.068	20	0		AEADRM
Cc1cccc(O[C@H](C)CC(=O)[O-])c1	35740227	343138130	/nfs/dbraw/zinc/13/81/30/343138130.db2.gz	ZCZHUKQNARWISL-SECBINFHSA-N	-1	0	194.230	2.237	20	0		AEADRM
C[C@H](CC(=O)[O-])Nc1cccc(F)c1	35748272	343138473	/nfs/dbraw/zinc/13/84/73/343138473.db2.gz	MTVQBEAPTKRWOM-SSDOTTSWSA-N	-1	0	197.209	2.101	20	0		AEADRM
Cc1cccc(N[C@H](C)CC(=O)[O-])c1	35747480	343138490	/nfs/dbraw/zinc/13/84/90/343138490.db2.gz	JZHRLKDYSPLBMM-SECBINFHSA-N	-1	0	193.246	2.270	20	0		AEADRM
Cc1ccsc1[C@H]1C[C@@H]1C(=O)[O-]	37380767	343167230	/nfs/dbraw/zinc/16/72/30/343167230.db2.gz	INEMTYIXBMMJIJ-BQBZGAKWSA-N	-1	0	182.244	2.245	20	0		AEADRM
CCc1ccc(-c2nc(=O)o[n-]2)cc1	37926758	343182042	/nfs/dbraw/zinc/18/20/42/343182042.db2.gz	NEDQTDBQXBUDGL-UHFFFAOYSA-N	-1	0	190.202	2.005	20	0		AEADRM
Cc1cc(C)cc([C@@H](C)C(=O)[O-])c1	38482134	343188640	/nfs/dbraw/zinc/18/86/40/343188640.db2.gz	HINDWPQRDXPURN-SECBINFHSA-N	-1	0	178.231	2.492	20	0		AEADRM
Cc1cc(F)cc([S-])c1N	39088717	343197595	/nfs/dbraw/zinc/19/75/95/343197595.db2.gz	CJVMGHHMHBIMHI-UHFFFAOYSA-N	-1	0	157.213	2.005	20	0		AEADRM
CC[C@H](C(=O)[O-])c1ccsc1	39249350	343208054	/nfs/dbraw/zinc/20/80/54/343208054.db2.gz	BGQDNXUHMMJDBI-ZETCQYMHSA-N	-1	0	170.233	2.326	20	0		AEADRM
Cc1ccc(N[C@H](C)C(=O)[O-])cc1F	43626556	343256848	/nfs/dbraw/zinc/25/68/48/343256848.db2.gz	IJHFJANSRCTHTJ-SSDOTTSWSA-N	-1	0	197.209	2.019	20	0		AEADRM
Cc1ccc(N[C@@H](C)C(=O)[O-])c(F)c1	43626722	343256916	/nfs/dbraw/zinc/25/69/16/343256916.db2.gz	CLSNKNHCJYKLPO-ZETCQYMHSA-N	-1	0	197.209	2.019	20	0		AEADRM
Cc1ccc(/C=C\CC(=O)[O-])cc1	45016019	343270026	/nfs/dbraw/zinc/27/00/26/343270026.db2.gz	PTWYCWPHQZDKMI-IHWYPQMZSA-N	-1	0	176.215	2.483	20	0		AEADRM
Cc1cc(Cl)ccc1NCC(=O)[O-]	57490637	343337723	/nfs/dbraw/zinc/33/77/23/343337723.db2.gz	NBAFDVJDQDYYMY-UHFFFAOYSA-N	-1	0	199.637	2.145	20	0		AEADRM
CCc1nc(Cl)sc1C(=O)[O-]	59268851	343343780	/nfs/dbraw/zinc/34/37/80/343343780.db2.gz	WGYMTTJPHVGJQX-UHFFFAOYSA-N	-1	0	191.639	2.057	20	0		AEADRM
C[C@H]1CCCC[C@H]1SCC(=O)[O-]	62719716	343378200	/nfs/dbraw/zinc/37/82/00/343378200.db2.gz	UDFZLVFDEBESGL-JGVFFNPUSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@H]1CCCC[C@@H]1SCC(=O)[O-]	62719710	343378306	/nfs/dbraw/zinc/37/83/06/343378306.db2.gz	UDFZLVFDEBESGL-YUMQZZPRSA-N	-1	0	188.292	2.383	20	0		AEADRM
CC(C)[C@H](C(=O)[O-])c1ccoc1	68978511	343418258	/nfs/dbraw/zinc/41/82/58/343418258.db2.gz	LNCWIPVJSWDDAO-QMMMGPOBSA-N	-1	0	168.192	2.104	20	0		AEADRM
CC(C)[C@@H](C(=O)[O-])c1ccoc1	68978512	343418530	/nfs/dbraw/zinc/41/85/30/343418530.db2.gz	LNCWIPVJSWDDAO-MRVPVSSYSA-N	-1	0	168.192	2.104	20	0		AEADRM
Cc1ccsc1[C@H](C)C(=O)[O-]	69636840	343429533	/nfs/dbraw/zinc/42/95/33/343429533.db2.gz	KMFYTBJSQZPFLA-LURJTMIESA-N	-1	0	170.233	2.245	20	0		AEADRM
Cc1ccsc1[C@@H](C)C(=O)[O-]	69636837	343429701	/nfs/dbraw/zinc/42/97/01/343429701.db2.gz	KMFYTBJSQZPFLA-ZCFIWIBFSA-N	-1	0	170.233	2.245	20	0		AEADRM
C[C@H](C(=O)[O-])c1cccc(F)c1F	69640298	343430866	/nfs/dbraw/zinc/43/08/66/343430866.db2.gz	VMURTNOOZNPJCJ-YFKPBYRVSA-N	-1	0	186.157	2.153	20	0		AEADRM
C[C@@H](C(=O)[O-])c1cccc(F)c1F	69640300	343430964	/nfs/dbraw/zinc/43/09/64/343430964.db2.gz	VMURTNOOZNPJCJ-RXMQYKEDSA-N	-1	0	186.157	2.153	20	0		AEADRM
CCOc1cc(C)sc1C(=O)[O-]	69976657	343463326	/nfs/dbraw/zinc/46/33/26/343463326.db2.gz	RIAFVGNANPEXSP-UHFFFAOYSA-N	-1	0	186.232	2.153	20	0		AEADRM
CC1CC(C(=O)[O-])(c2ccccc2)C1	70068594	343473083	/nfs/dbraw/zinc/47/30/83/343473083.db2.gz	BTUBZSLLMISMND-UHFFFAOYSA-N	-1	0	190.242	2.439	20	0		AEADRM
CSCc1ccc(C(=O)[O-])s1	71026182	343549379	/nfs/dbraw/zinc/54/93/79/343549379.db2.gz	QYAGTYFDTIYVND-UHFFFAOYSA-N	-1	0	188.273	2.309	20	0		AEADRM
CCCCC1(C(=O)[O-])CC1	71482984	343553427	/nfs/dbraw/zinc/55/34/27/343553427.db2.gz	TYBSOAUWRAKTNE-UHFFFAOYSA-N	-1	0	142.198	2.041	20	0		AEADRM
CC(C)Nc1ccc(F)cc1C(=O)[O-]	71507451	343555599	/nfs/dbraw/zinc/55/55/99/343555599.db2.gz	MFYWXYJUQXXSCM-UHFFFAOYSA-N	-1	0	197.209	2.344	20	0		AEADRM
Cc1ccc2c(C(=O)[O-])c(C)[nH]c2c1	71863899	343559127	/nfs/dbraw/zinc/55/91/27/343559127.db2.gz	RINOZWROKFEBLM-UHFFFAOYSA-N	-1	0	189.214	2.483	20	0	in-vitro	AEADRM
Cc1csc2cc(C(=O)[O-])cnc12	72322420	343569254	/nfs/dbraw/zinc/56/92/54/343569254.db2.gz	BHPJDSGYXUVATJ-UHFFFAOYSA-N	-1	0	193.227	2.303	20	0		AEADRM
Cc1ccc2ccnc(C(=O)[O-])c2c1	74279588	343571714	/nfs/dbraw/zinc/57/17/14/343571714.db2.gz	YLYSUXLGBUAJLV-UHFFFAOYSA-N	-1	0	187.198	2.241	20	0		AEADRM
Cc1c(C(=O)[O-])cc(C2CCC2)n1C	75120781	343576087	/nfs/dbraw/zinc/57/60/87/343576087.db2.gz	FXCXAILVUFCVJZ-UHFFFAOYSA-N	-1	0	193.246	2.299	20	0		AEADRM
C[C@](Cl)(C(=O)[O-])c1ccccc1	75576779	343577661	/nfs/dbraw/zinc/57/76/61/343577661.db2.gz	QYDWVWHHWQRBEA-SECBINFHSA-N	-1	0	184.622	2.225	20	0		AEADRM
CC[C@H](C(=O)[O-])c1csc(C)n1	82392745	343599927	/nfs/dbraw/zinc/59/99/27/343599927.db2.gz	SGEFHOXSVMMTIE-LURJTMIESA-N	-1	0	185.248	2.030	20	0		AEADRM
CC(C)c1cc(N)c(C(=O)[O-])s1	82392742	343600026	/nfs/dbraw/zinc/60/00/26/343600026.db2.gz	PZVWRXHRKNJRFY-UHFFFAOYSA-N	-1	0	185.248	2.152	20	0		AEADRM
CCC(CC)[C@H](C)C(=O)[O-]	82409199	343602354	/nfs/dbraw/zinc/60/23/54/343602354.db2.gz	APZRHSSXERCEFU-LURJTMIESA-N	-1	0	144.214	2.143	20	0	in-vitro	AEADRM
CCC(CC)[C@@H](C)C(=O)[O-]	82409198	343602400	/nfs/dbraw/zinc/60/24/00/343602400.db2.gz	APZRHSSXERCEFU-ZCFIWIBFSA-N	-1	0	144.214	2.143	20	0	in-vitro	AEADRM
CC(C)(C)OCCC(C)(C)C(=O)[O-]	83638738	343622164	/nfs/dbraw/zinc/62/21/64/343622164.db2.gz	RLOPZBCBNQOQFT-UHFFFAOYSA-N	-1	0	188.267	2.302	20	0		AEADRM
C[C@H]1CC[C@@]1(C(=O)[O-])c1ccccc1	83822730	343624646	/nfs/dbraw/zinc/62/46/46/343624646.db2.gz	QJJUETHUUBXFNN-CABZTGNLSA-N	-1	0	190.242	2.439	20	0		AEADRM
C[C@H]1CC[C@]1(C(=O)[O-])c1ccccc1	83822727	343624740	/nfs/dbraw/zinc/62/47/40/343624740.db2.gz	QJJUETHUUBXFNN-JOYOIKCWSA-N	-1	0	190.242	2.439	20	0		AEADRM
CC(C)[C@H](CC(F)(F)F)C(=O)[O-]	86339273	343651343	/nfs/dbraw/zinc/65/13/43/343651343.db2.gz	WSKFGRQAGYCLRF-YFKPBYRVSA-N	-1	0	184.157	2.296	20	0		AEADRM
CC1(C)CCc2sc(C(=O)[O-])nc21	86865467	343656690	/nfs/dbraw/zinc/65/66/90/343656690.db2.gz	IYIGEKREJSBKLA-UHFFFAOYSA-N	-1	0	197.259	2.065	20	0		AEADRM
Cc1c(Cl)cccc1[S@](=O)[O-]	95483764	343683682	/nfs/dbraw/zinc/68/36/82/343683682.db2.gz	LAGLZZCNZUDCNK-UHFFFAOYSA-N	-1	0	190.651	2.229	20	0		AEADRM
O=C([O-])/C=C\CCc1ccccc1	96861224	343701539	/nfs/dbraw/zinc/70/15/39/343701539.db2.gz	IATNQCGERGDVDN-UITAMQMPSA-N	-1	0	176.215	2.260	20	0		AEADRM
C[C@H]1c2ccccc2O[C@]1(C)C(=O)[O-]	98181136	343706602	/nfs/dbraw/zinc/70/66/02/343706602.db2.gz	NDVPTXCXMXLOEM-CPCISQLKSA-N	-1	0	192.214	2.026	20	0		AEADRM
C[C@H]1c2ccccc2O[C@@]1(C)C(=O)[O-]	98181134	343706650	/nfs/dbraw/zinc/70/66/50/343706650.db2.gz	NDVPTXCXMXLOEM-WRWORJQWSA-N	-1	0	192.214	2.026	20	0		AEADRM
Cc1cc(C(=O)[O-])cc(C(C)(C)C)n1	98180233	343706689	/nfs/dbraw/zinc/70/66/89/343706689.db2.gz	QIGPBYZSHDOSJI-UHFFFAOYSA-N	-1	0	193.246	2.386	20	0		AEADRM
CC(=O)C=C([O-])c1ccc(C)c(F)c1	104450841	343731357	/nfs/dbraw/zinc/73/13/57/343731357.db2.gz	SZKGXDGGUAYEGG-UHFFFAOYSA-N	-1	0	194.205	2.296	20	0		AEADRM
CC(C)n1[n-]c(C(F)(F)F)cc1=O	106385552	343738175	/nfs/dbraw/zinc/73/81/75/343738175.db2.gz	UYAJEUUVECNSPN-UHFFFAOYSA-N	-1	0	194.156	2.188	20	0		AEADRM
Cc1ccc(C(C)(C)C(=O)[O-])cc1F	106873161	343739067	/nfs/dbraw/zinc/73/90/67/343739067.db2.gz	AVZMAWZAVJHQLD-UHFFFAOYSA-N	-1	0	196.221	2.496	20	0		AEADRM
COc1cccc([C@H](C)C(=O)[O-])c1F	106875081	343739112	/nfs/dbraw/zinc/73/91/12/343739112.db2.gz	FJNIRNAJCLGBMQ-LURJTMIESA-N	-1	0	198.193	2.022	20	0		AEADRM
COc1cc(F)cc([C@H](C)C(=O)[O-])c1	106875092	343739407	/nfs/dbraw/zinc/73/94/07/343739407.db2.gz	PUEQQKFBILHURW-LURJTMIESA-N	-1	0	198.193	2.022	20	0		AEADRM
COc1cc(F)cc([C@@H](C)C(=O)[O-])c1	106875094	343739669	/nfs/dbraw/zinc/73/96/69/343739669.db2.gz	PUEQQKFBILHURW-ZCFIWIBFSA-N	-1	0	198.193	2.022	20	0		AEADRM
COc1cccc([C@@H](C)C(=O)[O-])c1F	106875084	343739750	/nfs/dbraw/zinc/73/97/50/343739750.db2.gz	FJNIRNAJCLGBMQ-ZCFIWIBFSA-N	-1	0	198.193	2.022	20	0		AEADRM
CCc1ccccc1[C@@H](C)C(=O)[O-]	107126256	343742432	/nfs/dbraw/zinc/74/24/32/343742432.db2.gz	ZKYQNKZIZZIZQT-MRVPVSSYSA-N	-1	0	178.231	2.437	20	0		AEADRM
CCc1ccccc1[C@H](C)C(=O)[O-]	107126259	343742441	/nfs/dbraw/zinc/74/24/41/343742441.db2.gz	ZKYQNKZIZZIZQT-QMMMGPOBSA-N	-1	0	178.231	2.437	20	0		AEADRM
Cc1ccc(C(=O)[O-])c(Cl)c1O	107173208	343746955	/nfs/dbraw/zinc/74/69/55/343746955.db2.gz	FFSHREJSKSAWDX-UHFFFAOYSA-N	-1	0	186.594	2.052	20	0		AEADRM
O=C([O-])c1ccc2cnc(F)cc2c1	116618939	343770123	/nfs/dbraw/zinc/77/01/23/343770123.db2.gz	NECKTAACOVWGGE-UHFFFAOYSA-N	-1	0	191.161	2.072	20	0		AEADRM
CC(C)n1[n-]c(C2CCCC2)cc1=O	127232272	343808035	/nfs/dbraw/zinc/80/80/35/343808035.db2.gz	VWDIZYCGGFTARK-UHFFFAOYSA-N	-1	0	194.278	2.173	20	0		AEADRM
Cc1cc(F)cc2c1O[C@@H](C)C2=O	129259042	343846724	/nfs/dbraw/zinc/84/67/24/343846724.db2.gz	AGJVIMYFPJQMQY-LURJTMIESA-N	-1	0	180.178	2.098	20	0		AEADRM
C[C@@H]1c2ccccc2CCN1C(=O)[O-]	138023153	343987687	/nfs/dbraw/zinc/98/76/87/343987687.db2.gz	WBFBCVOXUWIATP-MRVPVSSYSA-N	-1	0	191.230	2.284	20	0		AEADRM
C[C@H]1c2ccccc2CCN1C(=O)[O-]	138023224	343987771	/nfs/dbraw/zinc/98/77/71/343987771.db2.gz	WBFBCVOXUWIATP-QMMMGPOBSA-N	-1	0	191.230	2.284	20	0		AEADRM
CC(C)c1cc(C(=O)[O-])ccc1N	139360499	343994073	/nfs/dbraw/zinc/99/40/73/343994073.db2.gz	DHLQZHQUSPLZRR-UHFFFAOYSA-N	-1	0	179.219	2.090	20	0		AEADRM
CC[C@]1(C(=O)[O-])CCC(F)(F)C1	140085622	343997954	/nfs/dbraw/zinc/99/79/54/343997954.db2.gz	DXLXHVMXGVUHDL-ZETCQYMHSA-N	-1	0	178.178	2.287	20	0		AEADRM
CC[C@@]1(C(=O)[O-])CCC(F)(F)C1	140085843	343998020	/nfs/dbraw/zinc/99/80/20/343998020.db2.gz	DXLXHVMXGVUHDL-SSDOTTSWSA-N	-1	0	178.178	2.287	20	0		AEADRM
Oc1cncc2ccsc12	142343924	344011850	/nfs/dbraw/zinc/01/18/50/344011850.db2.gz	MCFUVTYFDWKMMD-UHFFFAOYSA-N	-1	0	151.190	2.002	20	0		AEADRM
Cc1occc1S[C@@H](C)C(=O)[O-]	142997143	344016003	/nfs/dbraw/zinc/01/60/03/344016003.db2.gz	SGFFAYUOWYWLGI-LURJTMIESA-N	-1	0	186.232	2.153	20	0		AEADRM
Cc1occc1S[C@H](C)C(=O)[O-]	142997335	344016377	/nfs/dbraw/zinc/01/63/77/344016377.db2.gz	SGFFAYUOWYWLGI-ZCFIWIBFSA-N	-1	0	186.232	2.153	20	0		AEADRM
O=C([O-])[C@@H]1Cc2ccc(Cl)cc21	143579308	344020180	/nfs/dbraw/zinc/02/01/80/344020180.db2.gz	CTCLGKJXFSNVQT-MRVPVSSYSA-N	-1	0	182.606	2.064	20	0		AEADRM
CCOC(=O)c1ccc(O)c(CC)c1	143597995	344020203	/nfs/dbraw/zinc/02/02/03/344020203.db2.gz	SPHBTUOTNSSTQV-UHFFFAOYSA-N	-1	0	194.230	2.131	20	0		AEADRM
O=C([O-])[C@H]1Cc2ccc(Cl)cc21	143579516	344020300	/nfs/dbraw/zinc/02/03/00/344020300.db2.gz	CTCLGKJXFSNVQT-QMMMGPOBSA-N	-1	0	182.606	2.064	20	0		AEADRM
C[C@@H]1[C@H](/C=C/C(=O)[O-])C1(Cl)Cl	149327186	344063907	/nfs/dbraw/zinc/06/39/07/344063907.db2.gz	JZLAOOIDMOZRQB-ZRUBAPSRSA-N	-1	0	195.045	2.067	20	0		AEADRM
O=C([O-])c1cccc(C2CC2)c1F	150189819	344078393	/nfs/dbraw/zinc/07/83/93/344078393.db2.gz	NXKJTLJIIOUGHN-UHFFFAOYSA-N	-1	0	180.178	2.401	20	0		AEADRM
CO[C@@]1(C(=O)[O-])CCCC(C)(C)C1	160614926	344171875	/nfs/dbraw/zinc/17/18/75/344171875.db2.gz	NVSXBJRSOWNRLU-JTQLQIEISA-N	-1	0	186.251	2.056	20	0		AEADRM
CC(C)(C)C1CCN(C(=O)[O-])CC1	164693915	344249868	/nfs/dbraw/zinc/24/98/68/344249868.db2.gz	SZZAUVKHSCCQTR-UHFFFAOYSA-N	-1	0	185.267	2.423	20	0		AEADRM
CCC(CC)Cn1cc(C(=O)[O-])cn1	211290493	344377345	/nfs/dbraw/zinc/37/73/45/344377345.db2.gz	XOLYXYKPVQGDPX-UHFFFAOYSA-N	-1	0	196.250	2.018	20	0		AEADRM
Cc1ccc(F)c(C(=O)[O-])c1C	213921915	344382112	/nfs/dbraw/zinc/38/21/12/344382112.db2.gz	MMIIPOTZEJCJMN-UHFFFAOYSA-N	-1	0	168.167	2.141	20	0		AEADRM
Cc1cc(C)c(C(=O)[O-])c(F)c1	213922079	344382142	/nfs/dbraw/zinc/38/21/42/344382142.db2.gz	AQBFBBGQEDURAD-UHFFFAOYSA-N	-1	0	168.167	2.141	20	0		AEADRM
CC(C)(C)c1ccc(N)cc1C(=O)[O-]	214728633	344382867	/nfs/dbraw/zinc/38/28/67/344382867.db2.gz	TVJBTWASVFUUFR-UHFFFAOYSA-N	-1	0	193.246	2.265	20	0		AEADRM
Cc1cc(C)c(CCC(=O)[O-])c(F)c1	214846446	344383758	/nfs/dbraw/zinc/38/37/58/344383758.db2.gz	OJIMAPVACXTKNC-UHFFFAOYSA-N	-1	0	196.221	2.460	20	0		AEADRM
O=C([O-])c1nc(C2CCC2)cs1	218056418	344409449	/nfs/dbraw/zinc/40/94/49/344409449.db2.gz	VRUYPUROWLPLDQ-UHFFFAOYSA-N	-1	0	183.232	2.109	20	0		AEADRM
CC1(C)c2ccccc2C[C@@H]1C(=O)[O-]	221305347	344441576	/nfs/dbraw/zinc/44/15/76/344441576.db2.gz	PEGRAPNVBPZBKU-SNVBAGLBSA-N	-1	0	190.242	2.221	20	0		AEADRM
CC1(C)c2ccccc2C[C@H]1C(=O)[O-]	221305400	344441614	/nfs/dbraw/zinc/44/16/14/344441614.db2.gz	PEGRAPNVBPZBKU-JTQLQIEISA-N	-1	0	190.242	2.221	20	0		AEADRM
C[C@H]1C[C@@H]([C@@H](F)C(=O)[O-])CC[C@H]1C	224634531	344471291	/nfs/dbraw/zinc/47/12/91/344471291.db2.gz	OEKWGPHKADRTAO-RYPBNFRJSA-N	-1	0	188.242	2.481	20	0		AEADRM
Cc1ccc(Cl)c(NCC(=O)[O-])c1	227553518	344534452	/nfs/dbraw/zinc/53/44/52/344534452.db2.gz	VFGMQXFZDBEZAJ-UHFFFAOYSA-N	-1	0	199.637	2.145	20	0		AEADRM
Cc1sccc1C(C)(C)C(=O)[O-]	227850669	344548813	/nfs/dbraw/zinc/54/88/13/344548813.db2.gz	RRSPFHZEMDOMDE-UHFFFAOYSA-N	-1	0	184.260	2.419	20	0		AEADRM
Cc1sccc1[C@@H](F)C(=O)[O-]	227850653	344548921	/nfs/dbraw/zinc/54/89/21/344548921.db2.gz	GEKWNHXLKYKNCQ-ZCFIWIBFSA-N	-1	0	174.196	2.152	20	0		AEADRM
Cc1sccc1C(F)(F)C(=O)[O-]	227850575	344548945	/nfs/dbraw/zinc/54/89/45/344548945.db2.gz	YPPWZCXZTRDSKO-UHFFFAOYSA-N	-1	0	192.186	2.233	20	0		AEADRM
Cc1sccc1[C@H](F)C(=O)[O-]	227850657	344549011	/nfs/dbraw/zinc/54/90/11/344549011.db2.gz	GEKWNHXLKYKNCQ-LURJTMIESA-N	-1	0	174.196	2.152	20	0		AEADRM
CC(C)OC(=O)c1c(O)cccc1F	228871609	344572232	/nfs/dbraw/zinc/57/22/32/344572232.db2.gz	GRELHHSQCHJVNQ-UHFFFAOYSA-N	-1	0	198.193	2.097	20	0		AEADRM
O=C([O-])[C@@H](F)c1sccc1Cl	229947219	344621127	/nfs/dbraw/zinc/62/11/27/344621127.db2.gz	UQBYIFJNFCWIBK-BYPYZUCNSA-N	-1	0	194.614	2.497	20	0		AEADRM
O=C([O-])[C@H](F)c1sccc1Cl	229947225	344621354	/nfs/dbraw/zinc/62/13/54/344621354.db2.gz	UQBYIFJNFCWIBK-SCSAIBSYSA-N	-1	0	194.614	2.497	20	0		AEADRM
O=C([O-])c1ncsc1C1CCCC1	236470253	344786210	/nfs/dbraw/zinc/78/62/10/344786210.db2.gz	QQOAXSIRCWHTQA-UHFFFAOYSA-N	-1	0	197.259	2.499	20	0		AEADRM
Cc1cc(F)cc(Cl)c1C(=O)[O-]	238528056	344810829	/nfs/dbraw/zinc/81/08/29/344810829.db2.gz	YWBKKVASGGLEDV-UHFFFAOYSA-N	-1	0	188.585	2.486	20	0		AEADRM
Cc1cc(F)c(C(=O)[O-])c(Cl)c1	238523659	344810905	/nfs/dbraw/zinc/81/09/05/344810905.db2.gz	XKGVIYRCDLHQMB-UHFFFAOYSA-N	-1	0	188.585	2.486	20	0		AEADRM
Cc1cccc(NCC(=O)[O-])c1Cl	238534064	344811628	/nfs/dbraw/zinc/81/16/28/344811628.db2.gz	HFHSKPDTWCJKJF-UHFFFAOYSA-N	-1	0	199.637	2.145	20	0		AEADRM
C[C@@H]1CC[C@H]([C@@H](F)C(=O)[O-])C[C@H]1C	251840992	344875870	/nfs/dbraw/zinc/87/58/70/344875870.db2.gz	OEKWGPHKADRTAO-LURQLKTLSA-N	-1	0	188.242	2.481	20	0		AEADRM
C[C@@H]1CC[C@H]([C@H](F)C(=O)[O-])C[C@H]1C	251840989	344875942	/nfs/dbraw/zinc/87/59/42/344875942.db2.gz	OEKWGPHKADRTAO-HXFLIBJXSA-N	-1	0	188.242	2.481	20	0		AEADRM
Cc1cc(=O)n([C@@H]2CCC[C@H](C)C2)[n-]1	253599330	344934951	/nfs/dbraw/zinc/93/49/51/344934951.db2.gz	OBXOLJBGELJHHL-WCBMZHEXSA-N	-1	0	194.278	2.173	20	0		AEADRM
Cc1cc(=O)n([C@@H]2CCC[C@@H](C)C2)[n-]1	253599325	344935061	/nfs/dbraw/zinc/93/50/61/344935061.db2.gz	OBXOLJBGELJHHL-PSASIEDQSA-N	-1	0	194.278	2.173	20	0		AEADRM
Cc1cc(=O)n([C@H]2CCC[C@@H](C)C2)[n-]1	253599328	344935093	/nfs/dbraw/zinc/93/50/93/344935093.db2.gz	OBXOLJBGELJHHL-SCZZXKLOSA-N	-1	0	194.278	2.173	20	0		AEADRM
Cc1cc(=O)n([C@H]2CCC[C@H](C)C2)[n-]1	253599332	344935098	/nfs/dbraw/zinc/93/50/98/344935098.db2.gz	OBXOLJBGELJHHL-WPRPVWTQSA-N	-1	0	194.278	2.173	20	0		AEADRM
CCc1cc(=O)n(CC(C)(C)C)[n-]1	306170031	345061444	/nfs/dbraw/zinc/06/14/44/345061444.db2.gz	XDCYRTZVONIRBF-UHFFFAOYSA-N	-1	0	182.267	2.031	20	0		AEADRM
Cc1cc(C(C)(C)C(=O)[O-])cnc1C	306246887	345138934	/nfs/dbraw/zinc/13/89/34/345138934.db2.gz	OLLODWWRQONBDK-UHFFFAOYSA-N	-1	0	193.246	2.061	20	0		AEADRM
O=C([O-])[C@H](F)c1ccsc1Cl	307344036	345983755	/nfs/dbraw/zinc/98/37/55/345983755.db2.gz	YHRGNCBOKPMHOM-SCSAIBSYSA-N	-1	0	194.614	2.497	20	0		AEADRM
O=C([O-])[C@@H](F)c1ccsc1Cl	307344034	345983886	/nfs/dbraw/zinc/98/38/86/345983886.db2.gz	YHRGNCBOKPMHOM-BYPYZUCNSA-N	-1	0	194.614	2.497	20	0		AEADRM
CC1(C(=O)Nc2ccccc2O)CC1	335334263	346390183	/nfs/dbraw/zinc/39/01/83/346390183.db2.gz	DYKCEWHJTFHVHS-UHFFFAOYSA-N	-1	0	191.230	2.131	20	0		AEADRM
CCCC(=O)Nc1c(C)cccc1O	335946520	346429429	/nfs/dbraw/zinc/42/94/29/346429429.db2.gz	YUDVJDUBZQKPSK-UHFFFAOYSA-N	-1	0	193.246	2.439	20	0		AEADRM
C[N@H+](Cc1cc(O)cc(F)c1)C1CC1	336583282	346476917	/nfs/dbraw/zinc/47/69/17/346476917.db2.gz	DPGYSFVVMMPNDL-UHFFFAOYSA-N	-1	0	195.237	2.126	20	0		AEADRM
CCC(CC)N=c1[n-]c(C(C)C)no1	379604286	346527288	/nfs/dbraw/zinc/52/72/88/346527288.db2.gz	OZVQTOHITYXZOR-UHFFFAOYSA-N	-1	0	197.282	2.215	20	0		AEADRM
CCc1cc(CC)c(C(=O)[O-])c(C)n1	584883183	346751116	/nfs/dbraw/zinc/75/11/16/346751116.db2.gz	HHRSACRLOPRRNK-UHFFFAOYSA-N	-1	0	193.246	2.213	20	0		AEADRM
CC(C)c1ccc(N)c(CC(=O)[O-])c1	585672497	346760780	/nfs/dbraw/zinc/76/07/80/346760780.db2.gz	HCPDMGXSJOOSHX-UHFFFAOYSA-N	-1	0	193.246	2.019	20	0		AEADRM
CCc1cc(=O)n(CC2CCCC2)[n-]1	614189474	347068337	/nfs/dbraw/zinc/06/83/37/347068337.db2.gz	MIHMPRXRCNLJEZ-UHFFFAOYSA-N	-1	0	194.278	2.175	20	0		AEADRM
CCCc1cc(=O)n(CC(C)(C)C)[n-]1	614185158	347068414	/nfs/dbraw/zinc/06/84/14/347068414.db2.gz	KWDYPGGOEKVVJV-UHFFFAOYSA-N	-1	0	196.294	2.421	20	0		AEADRM
CC(C)c1cc(=O)n(CC(C)(C)C)[n-]1	614186117	347068562	/nfs/dbraw/zinc/06/85/62/347068562.db2.gz	VPNIASHDKHXWEH-UHFFFAOYSA-N	-1	0	196.294	2.277	20	0		AEADRM
CC(C)[C@H]1CCCCN1C(=O)[O-]	616612425	347117222	/nfs/dbraw/zinc/11/72/22/347117222.db2.gz	ITMHXLPRUOYJFH-MRVPVSSYSA-N	-1	0	171.240	2.175	20	0		AEADRM
CC(C)[C@@H]1CCCCN1C(=O)[O-]	616616583	347122773	/nfs/dbraw/zinc/12/27/73/347122773.db2.gz	ITMHXLPRUOYJFH-QMMMGPOBSA-N	-1	0	171.240	2.175	20	0		AEADRM
CC[C@H]1CCCCCN1C(=O)[O-]	616623256	347128335	/nfs/dbraw/zinc/12/83/35/347128335.db2.gz	XMSGOZOUSTWKAN-QMMMGPOBSA-N	-1	0	171.240	2.319	20	0		AEADRM
CC[C@@H]1CCCCCN1C(=O)[O-]	616624186	347129326	/nfs/dbraw/zinc/12/93/26/347129326.db2.gz	XMSGOZOUSTWKAN-MRVPVSSYSA-N	-1	0	171.240	2.319	20	0		AEADRM
CC[C@@H]1CCCN(C(=O)[O-])CC1	616629802	347130773	/nfs/dbraw/zinc/13/07/73/347130773.db2.gz	KMNUIRNTRQJVDP-MRVPVSSYSA-N	-1	0	171.240	2.177	20	0		AEADRM
CC[C@H]1CCCN(C(=O)[O-])CC1	616629030	347130988	/nfs/dbraw/zinc/13/09/88/347130988.db2.gz	KMNUIRNTRQJVDP-QMMMGPOBSA-N	-1	0	171.240	2.177	20	0		AEADRM
CC(C)[C@@H]1CCCN(C(=O)[O-])CC1	616631131	347131595	/nfs/dbraw/zinc/13/15/95/347131595.db2.gz	RUKFBJYKFLMGBO-SECBINFHSA-N	-1	0	185.267	2.423	20	0		AEADRM
CC(C)[C@H]1CCCN(C(=O)[O-])CC1	616630267	347131776	/nfs/dbraw/zinc/13/17/76/347131776.db2.gz	RUKFBJYKFLMGBO-VIFPVBQESA-N	-1	0	185.267	2.423	20	0		AEADRM
CCCCc1cc(=O)n(CC(C)C)[n-]1	634583889	347415619	/nfs/dbraw/zinc/41/56/19/347415619.db2.gz	LLZLFGKDORQXPT-UHFFFAOYSA-N	-1	0	196.294	2.421	20	0		AEADRM
CCCCn1[n-]c(C2CCC2)cc1=O	634585855	347416975	/nfs/dbraw/zinc/41/69/75/347416975.db2.gz	UIIDAPHQYJFRKX-UHFFFAOYSA-N	-1	0	194.278	2.175	20	0		AEADRM
CC[C@H](C)c1cc(=O)n(C(C)C)[n-]1	634595277	347417769	/nfs/dbraw/zinc/41/77/69/347417769.db2.gz	WMUWDBNSZKUQFZ-QMMMGPOBSA-N	-1	0	182.267	2.029	20	0		AEADRM
CCCCc1[n-]n(CCC)c(=O)c1C	634592537	347418004	/nfs/dbraw/zinc/41/80/04/347418004.db2.gz	NCDZECZYTYFTFE-VIFPVBQESA-N	-1	0	196.294	2.421	20	0		AEADRM
CC[C@@H](C)c1cc(=O)n(C(C)C)[n-]1	634595276	347418040	/nfs/dbraw/zinc/41/80/40/347418040.db2.gz	WMUWDBNSZKUQFZ-MRVPVSSYSA-N	-1	0	182.267	2.029	20	0		AEADRM
CCCCc1cc(=O)n(CCC)[n-]1	634592755	347418153	/nfs/dbraw/zinc/41/81/53/347418153.db2.gz	SXLGIUKFBZOWFB-UHFFFAOYSA-N	-1	0	182.267	2.175	20	0		AEADRM
CCCCc1[n-]n(CCC)c(=O)c1C	634592536	347418278	/nfs/dbraw/zinc/41/82/78/347418278.db2.gz	NCDZECZYTYFTFE-SECBINFHSA-N	-1	0	196.294	2.421	20	0		AEADRM
CCCCc1cc(=O)n(C(C)C)[n-]1	634595754	347419003	/nfs/dbraw/zinc/41/90/03/347419003.db2.gz	LFHXMYJNBODQFD-UHFFFAOYSA-N	-1	0	182.267	2.173	20	0		AEADRM
CCCCCn1[n-]c(CC)cc1=O	634618954	347422600	/nfs/dbraw/zinc/42/26/00/347422600.db2.gz	JWSHHFTWARAMGP-UHFFFAOYSA-N	-1	0	182.267	2.175	20	0		AEADRM
Cc1cc(=O)n(CCC(C)(C)C)[n-]1	634620644	347422655	/nfs/dbraw/zinc/42/26/55/347422655.db2.gz	KTBKWMQDHYMVPV-UHFFFAOYSA-N	-1	0	182.267	2.031	20	0		AEADRM
CCc1cc(=O)n(CC(CC)CC)[n-]1	634622024	347422663	/nfs/dbraw/zinc/42/26/63/347422663.db2.gz	VQFZTUQVEVKFEQ-UHFFFAOYSA-N	-1	0	196.294	2.421	20	0		AEADRM
CCCCCn1[n-]c(C(C)C)cc1=O	634619331	347422842	/nfs/dbraw/zinc/42/28/42/347422842.db2.gz	WAFVRCIBLYXSEO-UHFFFAOYSA-N	-1	0	196.294	2.421	20	0		AEADRM
CCc1cc(=O)n(CCC(C)(C)C)[n-]1	634620872	347422899	/nfs/dbraw/zinc/42/28/99/347422899.db2.gz	RZBPBCSNDXVVON-UHFFFAOYSA-N	-1	0	196.294	2.421	20	0		AEADRM
CCCCCn1[n-]c(C2CC2)cc1=O	634619096	347422935	/nfs/dbraw/zinc/42/29/35/347422935.db2.gz	ONJYCSDTPRPJSF-UHFFFAOYSA-N	-1	0	194.278	2.175	20	0		AEADRM
CCCCCn1[n-]c(CC)c(C)c1=O	634618987	347423029	/nfs/dbraw/zinc/42/30/29/347423029.db2.gz	LBMQKDYFYIFSAJ-SECBINFHSA-N	-1	0	196.294	2.421	20	0		AEADRM
CC[C@H](C)n1[n-]c([C@H](C)CC)cc1=O	634623645	347423442	/nfs/dbraw/zinc/42/34/42/347423442.db2.gz	LOJPYYSLPAPVEN-BDAKNGLRSA-N	-1	0	196.294	2.419	20	0		AEADRM
CC[C@@H](C)c1cc(=O)n([C@H](C)CC)[n-]1	634623648	347423450	/nfs/dbraw/zinc/42/34/50/347423450.db2.gz	LOJPYYSLPAPVEN-RKDXNWHRSA-N	-1	0	196.294	2.419	20	0		AEADRM
CC[C@H](C)c1cc(=O)n([C@@H](C)CC)[n-]1	634623647	347423499	/nfs/dbraw/zinc/42/34/99/347423499.db2.gz	LOJPYYSLPAPVEN-IUCAKERBSA-N	-1	0	196.294	2.419	20	0		AEADRM
CC[C@H](C)c1cc(=O)n([C@H](C)CC)[n-]1	634623646	347423621	/nfs/dbraw/zinc/42/36/21/347423621.db2.gz	LOJPYYSLPAPVEN-DTWKUNHWSA-N	-1	0	196.294	2.419	20	0		AEADRM
CC[C@@H](C)n1[n-]c(C2CCC2)cc1=O	634623724	347423641	/nfs/dbraw/zinc/42/36/41/347423641.db2.gz	NOICNDFBFFFYAL-MRVPVSSYSA-N	-1	0	194.278	2.173	20	0		AEADRM
CC[C@H](C)n1[n-]c(C2CCC2)cc1=O	634623725	347424010	/nfs/dbraw/zinc/42/40/10/347424010.db2.gz	NOICNDFBFFFYAL-QMMMGPOBSA-N	-1	0	194.278	2.173	20	0		AEADRM
C[C@@H]1C(C(=O)[O-])=Cc2ccccc21	20232191	351403192	/nfs/dbraw/zinc/40/31/92/351403192.db2.gz	FCYXPVYPQBAIJT-ZETCQYMHSA-N	-1	0	174.199	2.272	20	0	in-vitro	AEADRM
CC(C)CNc1ccc(C(=O)[O-])cc1	21951452	351408969	/nfs/dbraw/zinc/40/89/69/351408969.db2.gz	BAOWWXBKKKHWAY-UHFFFAOYSA-N	-1	0	193.246	2.453	20	0		AEADRM
C[C@@H](O)c1ccc([S-])cc1	34286682	351438056	/nfs/dbraw/zinc/43/80/56/351438056.db2.gz	OEFNBHQZFVQRJR-ZCFIWIBFSA-N	-1	0	154.234	2.029	20	0	in-vitro	AEADRM
CC[C@@H](C(=O)[O-])c1ccsc1	39249351	351498670	/nfs/dbraw/zinc/49/86/70/351498670.db2.gz	BGQDNXUHMMJDBI-SSDOTTSWSA-N	-1	0	170.233	2.326	20	0		AEADRM
C[C@@H]1CCC[C@@H](SCC(=O)[O-])C1	54687794	351574812	/nfs/dbraw/zinc/57/48/12/351574812.db2.gz	SBAXYTRFPOFEOQ-HTQZYQBOSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@@H]1CCC[C@H](SCC(=O)[O-])C1	54687791	351575577	/nfs/dbraw/zinc/57/55/77/351575577.db2.gz	SBAXYTRFPOFEOQ-SFYZADRCSA-N	-1	0	188.292	2.383	20	0		AEADRM
C[C@@H]1CCCC[C@@H]1SCC(=O)[O-]	62719707	351589620	/nfs/dbraw/zinc/58/96/20/351589620.db2.gz	UDFZLVFDEBESGL-SFYZADRCSA-N	-1	0	188.292	2.383	20	0		AEADRM
O=C([O-])[C@@H]1CC[C@H]1c1ccccc1	71617220	351612582	/nfs/dbraw/zinc/61/25/82/351612582.db2.gz	NYTUABLWSVGNGV-VHSXEESVSA-N	-1	0	176.215	2.265	20	0		AEADRM
Cc1nc(C2CCCC2)oc1C(=O)[O-]	74245199	351620750	/nfs/dbraw/zinc/62/07/50/351620750.db2.gz	CHNVOKWVUJYCQI-UHFFFAOYSA-N	-1	0	195.218	2.339	20	0		AEADRM
Cc1c(C(=O)[O-])cc(C(C)C)n1C	77268912	351626148	/nfs/dbraw/zinc/62/61/48/351626148.db2.gz	YOCPFOLAKBFBKK-UHFFFAOYSA-N	-1	0	181.235	2.155	20	0		AEADRM
Cc1[nH]c(C(C)C)cc1C(=O)[O-]	77262270	351626701	/nfs/dbraw/zinc/62/67/01/351626701.db2.gz	BQQWKSGTYKVCLQ-UHFFFAOYSA-N	-1	0	167.208	2.145	20	0		AEADRM
CC[C@@H](C(=O)[O-])c1csc(C)n1	82392746	351635652	/nfs/dbraw/zinc/63/56/52/351635652.db2.gz	SGEFHOXSVMMTIE-ZCFIWIBFSA-N	-1	0	185.248	2.030	20	0		AEADRM
C[C@@H]1CC[C@]1(C(=O)[O-])c1ccccc1	83822726	351647434	/nfs/dbraw/zinc/64/74/34/351647434.db2.gz	QJJUETHUUBXFNN-BXKDBHETSA-N	-1	0	190.242	2.439	20	0		AEADRM
C[C@@H]1CC[C@@]1(C(=O)[O-])c1ccccc1	83822729	351647538	/nfs/dbraw/zinc/64/75/38/351647538.db2.gz	QJJUETHUUBXFNN-SKDRFNHKSA-N	-1	0	190.242	2.439	20	0		AEADRM
C[C@H]1CCC[C@](C)(C(=O)[O-])C1	83777981	351647615	/nfs/dbraw/zinc/64/76/15/351647615.db2.gz	WVLQDTAUYSTLIT-CBAPKCEASA-N	-1	0	156.225	2.287	20	0		AEADRM
C[C@@H]1CCC[C@](C)(C(=O)[O-])C1	83777980	351647618	/nfs/dbraw/zinc/64/76/18/351647618.db2.gz	WVLQDTAUYSTLIT-APPZFPTMSA-N	-1	0	156.225	2.287	20	0		AEADRM
C[C@H]1CCCC[C@]1(C)C(=O)[O-]	84325823	351649723	/nfs/dbraw/zinc/64/97/23/351649723.db2.gz	QZTPJIOXWNNJTE-CBAPKCEASA-N	-1	0	156.225	2.287	20	0		AEADRM
C[C@@H]1CCCC[C@@]1(C)C(=O)[O-]	84325818	351649936	/nfs/dbraw/zinc/64/99/36/351649936.db2.gz	QZTPJIOXWNNJTE-VXNVDRBHSA-N	-1	0	156.225	2.287	20	0		AEADRM
C[C@@H]1c2ccccc2O[C@]1(C)C(=O)[O-]	98181135	351685147	/nfs/dbraw/zinc/68/51/47/351685147.db2.gz	NDVPTXCXMXLOEM-HQJQHLMTSA-N	-1	0	192.214	2.026	20	0		AEADRM
C[C@@H]1c2ccccc2O[C@@]1(C)C(=O)[O-]	98181133	351685471	/nfs/dbraw/zinc/68/54/71/351685471.db2.gz	NDVPTXCXMXLOEM-RDDDGLTNSA-N	-1	0	192.214	2.026	20	0		AEADRM
CC(C)(OCC(=O)[O-])c1ccccc1	98180761	351685513	/nfs/dbraw/zinc/68/55/13/351685513.db2.gz	RFAZTSBSTSBGBQ-UHFFFAOYSA-N	-1	0	194.230	2.023	20	0		AEADRM
CCc1ccc(C(=O)[O-])cc1C	139525809	351743990	/nfs/dbraw/zinc/74/39/90/351743990.db2.gz	BXPYYJOGXZOSHL-UHFFFAOYSA-N	-1	0	164.204	2.256	20	0		AEADRM
C[C@@H]1[C@@H](/C=C/C(=O)[O-])C1(Cl)Cl	149327580	351749162	/nfs/dbraw/zinc/74/91/62/351749162.db2.gz	JZLAOOIDMOZRQB-BKDNXVRYSA-N	-1	0	195.045	2.067	20	0		AEADRM
Cc1nc(C(=O)[O-])sc1C(C)C	257906098	351854674	/nfs/dbraw/zinc/85/46/74/351854674.db2.gz	PSBDIIJUHPAHFZ-UHFFFAOYSA-N	-1	0	185.248	2.273	20	0		AEADRM
Cc1nc(C(C)(C)C(=O)[O-])sc1C	259148720	351870590	/nfs/dbraw/zinc/87/05/90/351870590.db2.gz	FUEDNVVNADBTQD-UHFFFAOYSA-N	-1	0	199.275	2.122	20	0		AEADRM
CCc1cc(=O)n([C@@H](C)C(C)(C)C)[n-]1	307090763	351985895	/nfs/dbraw/zinc/98/58/95/351985895.db2.gz	QBXSVBPPXZEWGV-QMMMGPOBSA-N	-1	0	196.294	2.419	20	0		AEADRM
CCc1cc(=O)n([C@H](C)C(C)(C)C)[n-]1	307090761	351985938	/nfs/dbraw/zinc/98/59/38/351985938.db2.gz	QBXSVBPPXZEWGV-MRVPVSSYSA-N	-1	0	196.294	2.419	20	0		AEADRM
Oc1ccc(/C=C/c2ccncn2)cc1	308713582	352054045	/nfs/dbraw/zinc/05/40/45/352054045.db2.gz	RZOAVSZRWNSEFU-DAFODLJHSA-N	-1	0	198.225	2.353	20	0		AEADRM
CC(C)C(=O)Nc1ccc(F)cc1O	334453140	352071024	/nfs/dbraw/zinc/07/10/24/352071024.db2.gz	DARKWQZIEGHBQT-UHFFFAOYSA-N	-1	0	197.209	2.126	20	0		AEADRM
C[C@@H]1Cc2o[n-]c(=O)c2[C@@H](C)C1	536950781	352189981	/nfs/dbraw/zinc/18/99/81/352189981.db2.gz	TWCQVEZLKGDZMG-WDSKDSINSA-N	-1	0	167.208	2.066	20	0		AEADRM
C[C@@H]1Cc2o[n-]c(=O)c2[C@H](C)C1	536950776	352190002	/nfs/dbraw/zinc/19/00/02/352190002.db2.gz	TWCQVEZLKGDZMG-NTSWFWBYSA-N	-1	0	167.208	2.066	20	0		AEADRM
CC(C)[C@H]1CCc2o[n-]c(=O)c2C1	536950611	352190142	/nfs/dbraw/zinc/19/01/42/352190142.db2.gz	PYVHXXIDLNUUHK-ZETCQYMHSA-N	-1	0	181.235	2.141	20	0		AEADRM
C[C@H]1Cc2o[n-]c(=O)c2[C@H](C)C1	536950779	352190480	/nfs/dbraw/zinc/19/04/80/352190480.db2.gz	TWCQVEZLKGDZMG-PHDIDXHHSA-N	-1	0	167.208	2.066	20	0		AEADRM
Cc1oc(C(F)F)cc1C(=O)[O-]	536952700	352191527	/nfs/dbraw/zinc/19/15/27/352191527.db2.gz	DIZARBQFFRJYRD-UHFFFAOYSA-N	-1	0	176.118	2.224	20	0		AEADRM
CC[C@H]1CNc2c(C(=O)[O-])cccc21	536954351	352191892	/nfs/dbraw/zinc/19/18/92/352191892.db2.gz	SQBRQEBMVDHANW-ZETCQYMHSA-N	-1	0	191.230	2.304	20	0		AEADRM
CC1(C)CNc2c(C(=O)[O-])cccc21	536954427	352192604	/nfs/dbraw/zinc/19/26/04/352192604.db2.gz	UMPTZIVGFGYAAD-UHFFFAOYSA-N	-1	0	191.230	2.088	20	0		AEADRM
CC1(C(=O)[O-])CCC2(CC2)CC1	536955155	352192790	/nfs/dbraw/zinc/19/27/90/352192790.db2.gz	UWTSQKHIUOGNQH-UHFFFAOYSA-N	-1	0	168.236	2.432	20	0		AEADRM
Cc1oc(CC2CC2)cc1C(=O)[O-]	536955717	352193241	/nfs/dbraw/zinc/19/32/41/352193241.db2.gz	YZPQSYHIAFKFGI-UHFFFAOYSA-N	-1	0	180.203	2.239	20	0		AEADRM
C[C@@H]1CC(=O)c2c(C(=O)[O-])cccc21	536960168	352194960	/nfs/dbraw/zinc/19/49/60/352194960.db2.gz	NQFFOPKXBJZDIQ-ZCFIWIBFSA-N	-1	0	190.198	2.075	20	0		AEADRM
O=C([O-])c1cc(F)c(Cl)s1	575442300	352205793	/nfs/dbraw/zinc/20/57/93/352205793.db2.gz	STDFEFKLQQUYQW-UHFFFAOYSA-N	-1	0	180.587	2.239	20	0		AEADRM
CSCc1csc(C(=O)[O-])c1	575476608	352294076	/nfs/dbraw/zinc/29/40/76/352294076.db2.gz	HMFSNUCGUVWIJQ-UHFFFAOYSA-N	-1	0	188.273	2.309	20	0		AEADRM
O=C([O-])/C=C/[C@@H]1CC2CCC1CC2	575486796	352338878	/nfs/dbraw/zinc/33/88/78/352338878.db2.gz	YHGKEKMCLQTUNE-GQWPKEPPSA-N	-1	0	180.247	2.454	20	0		AEADRM
O=C([O-])/C=C/[C@H]1CC2CCC1CC2	575486801	352338914	/nfs/dbraw/zinc/33/89/14/352338914.db2.gz	YHGKEKMCLQTUNE-IJTZMFMRSA-N	-1	0	180.247	2.454	20	0		AEADRM
CC(C)C(C)(C)CC(=O)[O-]	75529680	371648949	/nfs/dbraw/zinc/64/89/49/371648949.db2.gz	HDVLUJUXSWZYQA-UHFFFAOYSA-N	-1	0	144.214	2.143	20	0		AEADRM
Cc1nc(C2(C)CC2)sc1C(=O)[O-]	87548721	371653257	/nfs/dbraw/zinc/65/32/57/371653257.db2.gz	QJANGNNNFYRFQO-UHFFFAOYSA-N	-1	0	197.259	2.201	20	0		AEADRM
C[C@H]1Cc2onc(C(=O)[O-])c2[C@H](C)C1	87546460	371654174	/nfs/dbraw/zinc/65/41/74/371654174.db2.gz	ZWUBATBRTGNLTE-PHDIDXHHSA-N	-1	0	195.218	2.059	20	0		AEADRM
O=Cc1cccc(-c2ccccc2O)n1	98178915	371658091	/nfs/dbraw/zinc/65/80/91/371658091.db2.gz	WSKBHULLTKDBLQ-UHFFFAOYSA-N	-1	0	199.209	2.267	20	0		AEADRM
O=Cc1cccc(-c2ccncc2)c1O	98178916	371658401	/nfs/dbraw/zinc/65/84/01/371658401.db2.gz	LQFFQAAKTGRJSK-UHFFFAOYSA-N	-1	0	199.209	2.267	20	0		AEADRM
Cc1cc(C(=O)[O-])nc2sccc12	307048336	371771443	/nfs/dbraw/zinc/77/14/43/371771443.db2.gz	BVAKYLXRDNBBRE-UHFFFAOYSA-N	-1	0	193.227	2.303	20	0		AEADRM
O=C([O-])c1cc(C2CC2)[nH]c1C1CC1	583651689	371834588	/nfs/dbraw/zinc/83/45/88/371834588.db2.gz	QKTPRBOYKOJOEW-UHFFFAOYSA-N	-1	0	191.230	2.468	20	0		AEADRM
O=C([O-])c1cc2c(O)cccc2s1	126060117	375393278	/nfs/dbraw/zinc/39/32/78/375393278.db2.gz	VZVYWQPWJSPLGQ-UHFFFAOYSA-N	-1	0	194.211	2.305	20	0		AEADRM
Cc1cc(C2CC2)oc1CC(=O)[O-]	536959040	375546423	/nfs/dbraw/zinc/54/64/23/375546423.db2.gz	OBHUOPQSVHUSJF-UHFFFAOYSA-N	-1	0	180.203	2.093	20	0		AEADRM
CCCCn1[n-]c(C(C)C)cc1=O	103516796	409449660	/nfs/dbraw/zinc/44/96/60/409449660.db2.gz	LMWSDYNKXACXTP-UHFFFAOYSA-N	-1	0	182.267	2.031	20	0		AEADRM
CCCCn1[n-]c(CCC)cc1=O	103516792	409449756	/nfs/dbraw/zinc/44/97/56/409449756.db2.gz	WHSQYHBIBJSXKW-UHFFFAOYSA-N	-1	0	182.267	2.175	20	0		AEADRM
CCCc1cc(=O)n([C@@H](C)C2CC2)[n-]1	104173742	409452161	/nfs/dbraw/zinc/45/21/61/409452161.db2.gz	XASHKTQSBVFALS-QMMMGPOBSA-N	-1	0	194.278	2.173	20	0		AEADRM
Cc1cc(=O)n(C2CCCCCC2)[n-]1	104169299	409452362	/nfs/dbraw/zinc/45/23/62/409452362.db2.gz	NMKNNAVKCSUCEE-UHFFFAOYSA-N	-1	0	194.278	2.317	20	0		AEADRM
CCc1cc(=O)n(C2CCCCC2)[n-]1	104168925	409452397	/nfs/dbraw/zinc/45/23/97/409452397.db2.gz	ZAIANFUTIJCOGO-UHFFFAOYSA-N	-1	0	194.278	2.317	20	0		AEADRM
CC[C@H](C)n1[n-]c(C(C)C)cc1=O	104172083	409452404	/nfs/dbraw/zinc/45/24/04/409452404.db2.gz	JXXQPHHFKGZUEV-QMMMGPOBSA-N	-1	0	182.267	2.029	20	0		AEADRM
CC(C)c1cc(=O)n([C@H](C)C2CC2)[n-]1	104173766	409452432	/nfs/dbraw/zinc/45/24/32/409452432.db2.gz	LYBSEDGSKGMPMI-MRVPVSSYSA-N	-1	0	194.278	2.029	20	0		AEADRM
CCCc1cc(=O)n([C@H](C)C2CC2)[n-]1	104173745	409452561	/nfs/dbraw/zinc/45/25/61/409452561.db2.gz	XASHKTQSBVFALS-MRVPVSSYSA-N	-1	0	194.278	2.173	20	0		AEADRM
CCC(CC)n1[n-]c(C(C)C)cc1=O	104173108	409452626	/nfs/dbraw/zinc/45/26/26/409452626.db2.gz	PXTUGNTZJNGZEN-UHFFFAOYSA-N	-1	0	196.294	2.419	20	0		AEADRM
CC[C@@H](C)n1[n-]c(C(C)C)cc1=O	104172080	409452682	/nfs/dbraw/zinc/45/26/82/409452682.db2.gz	JXXQPHHFKGZUEV-MRVPVSSYSA-N	-1	0	182.267	2.029	20	0		AEADRM
CCCc1cc(=O)n([C@H](C)CC)[n-]1	104172057	409452719	/nfs/dbraw/zinc/45/27/19/409452719.db2.gz	IPMBUQJRAXSHMT-MRVPVSSYSA-N	-1	0	182.267	2.173	20	0		AEADRM
CCCc1cc(=O)n([C@@H](C)CC)[n-]1	104172056	409452735	/nfs/dbraw/zinc/45/27/35/409452735.db2.gz	IPMBUQJRAXSHMT-QMMMGPOBSA-N	-1	0	182.267	2.173	20	0		AEADRM
CC(C)c1cc(=O)n([C@@H](C)C2CC2)[n-]1	104173763	409452756	/nfs/dbraw/zinc/45/27/56/409452756.db2.gz	LYBSEDGSKGMPMI-QMMMGPOBSA-N	-1	0	194.278	2.029	20	0		AEADRM
CCc1[n-]n(C2CCCC2)c(=O)c1C	110454816	409461130	/nfs/dbraw/zinc/46/11/30/409461130.db2.gz	LSXRMPYKVBDHIZ-MRVPVSSYSA-N	-1	0	194.278	2.173	20	0		AEADRM
CCc1[n-]n(C2CCCC2)c(=O)c1C	110454819	409461755	/nfs/dbraw/zinc/46/17/55/409461755.db2.gz	LSXRMPYKVBDHIZ-QMMMGPOBSA-N	-1	0	194.278	2.173	20	0		AEADRM
CCc1[n-]n([C@H](C)C2CC2)c(=O)c1C	110454859	409462792	/nfs/dbraw/zinc/46/27/92/409462792.db2.gz	JEOFKJSTVKNPMD-JGVFFNPUSA-N	-1	0	194.278	2.029	20	0		AEADRM
CCc1[n-]n(C(CC)CC)c(=O)c1C	110454845	409462837	/nfs/dbraw/zinc/46/28/37/409462837.db2.gz	MRAYMSSOZGMLIF-MRVPVSSYSA-N	-1	0	196.294	2.419	20	0		AEADRM
CCc1[n-]n([C@H](C)C2CC2)c(=O)c1C	110454856	409462911	/nfs/dbraw/zinc/46/29/11/409462911.db2.gz	JEOFKJSTVKNPMD-HTQZYQBOSA-N	-1	0	194.278	2.029	20	0		AEADRM
CCc1[n-]n([C@@H](C)C2CC2)c(=O)c1C	110454851	409462975	/nfs/dbraw/zinc/46/29/75/409462975.db2.gz	JEOFKJSTVKNPMD-SFYZADRCSA-N	-1	0	194.278	2.029	20	0		AEADRM
CCc1[n-]n([C@@H](C)C2CC2)c(=O)c1C	110454853	409463083	/nfs/dbraw/zinc/46/30/83/409463083.db2.gz	JEOFKJSTVKNPMD-YUMQZZPRSA-N	-1	0	194.278	2.029	20	0		AEADRM
Cc1cc(F)c2[nH]c(C(=O)[O-])cc2c1	238541109	409524634	/nfs/dbraw/zinc/52/46/34/409524634.db2.gz	JKMJYHGOBBLOHS-UHFFFAOYSA-N	-1	0	193.177	2.314	20	0		AEADRM
CCC[C@@H](NC(=O)[O-])c1ccccn1	736973180	602671389	/nfs/dbraw/zinc/67/13/89/602671389.db2.gz	JGTZFQDLHOKPNT-SECBINFHSA-N	-1	0	194.234	2.190	20	0		AEADRM
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[O-]	736764130	600184040	/nfs/dbraw/zinc/18/40/40/600184040.db2.gz	SEMMDBMRDXBZGE-HRDYMLBCSA-N	-1	0	183.251	2.317	20	0		AEADRM
C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[O-]	736764132	600184230	/nfs/dbraw/zinc/18/42/30/600184230.db2.gz	SEMMDBMRDXBZGE-VGMNWLOBSA-N	-1	0	183.251	2.317	20	0		AEADRM
C[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)[O-]	736764129	600184265	/nfs/dbraw/zinc/18/42/65/600184265.db2.gz	SEMMDBMRDXBZGE-HLTSFMKQSA-N	-1	0	183.251	2.317	20	0		AEADRM
C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)[O-]	736764131	600184283	/nfs/dbraw/zinc/18/42/83/600184283.db2.gz	SEMMDBMRDXBZGE-IWSPIJDZSA-N	-1	0	183.251	2.317	20	0		AEADRM
C/C(=C/CSCC(C)C)C(=O)[O-]	84001459	600724750	/nfs/dbraw/zinc/72/47/50/600724750.db2.gz	LYJJLRCSMYCECU-YWEYNIOJSA-N	-1	0	188.292	2.407	20	0		AEADRM
CC(C)[C@@H](C)S[C@@H](C)C(=O)[O-]	232788703	600843918	/nfs/dbraw/zinc/84/39/18/600843918.db2.gz	BNXGJEDDQJXHRS-RQJHMYQMSA-N	-1	0	176.281	2.237	20	0		AEADRM
CC(C)[C@@H](C)S[C@H](C)C(=O)[O-]	232797627	600844035	/nfs/dbraw/zinc/84/40/35/600844035.db2.gz	BNXGJEDDQJXHRS-RNFRBKRXSA-N	-1	0	176.281	2.237	20	0		AEADRM
CC(C)[C@@H](C)SCCC(=O)[O-]	60310439	600844080	/nfs/dbraw/zinc/84/40/80/600844080.db2.gz	ZLZIFJVATJBIBR-SSDOTTSWSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC(C)[C@H](C)SCCC(=O)[O-]	60310442	600844122	/nfs/dbraw/zinc/84/41/22/600844122.db2.gz	ZLZIFJVATJBIBR-ZETCQYMHSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC(C)[C@H](C)S[C@@H](C)C(=O)[O-]	232711605	600844177	/nfs/dbraw/zinc/84/41/77/600844177.db2.gz	BNXGJEDDQJXHRS-BQBZGAKWSA-N	-1	0	176.281	2.237	20	0		AEADRM
CC(C)[C@H](C)S[C@H](C)C(=O)[O-]	232723392	600844215	/nfs/dbraw/zinc/84/42/15/600844215.db2.gz	BNXGJEDDQJXHRS-NKWVEPMBSA-N	-1	0	176.281	2.237	20	0		AEADRM
CCC(CC)(CC)NC(=O)[O-]	220785477	600928222	/nfs/dbraw/zinc/92/82/22/600928222.db2.gz	AKCQECSYRZZPTI-UHFFFAOYSA-N	-1	0	159.229	2.223	20	0		AEADRM
C[C@@H](S[C@H]1C=CCCC1)C(=O)[O-]	167728684	601344921	/nfs/dbraw/zinc/34/49/21/601344921.db2.gz	OKOCYOVLUKVYHK-SFYZADRCSA-N	-1	0	186.276	2.301	20	0		AEADRM
C[C@@H](S[C@@H]1C=CCCC1)C(=O)[O-]	167728902	601344903	/nfs/dbraw/zinc/34/49/03/601344903.db2.gz	OKOCYOVLUKVYHK-HTQZYQBOSA-N	-1	0	186.276	2.301	20	0		AEADRM
C[C@H](S[C@H]1C=CCCC1)C(=O)[O-]	167728586	601344906	/nfs/dbraw/zinc/34/49/06/601344906.db2.gz	OKOCYOVLUKVYHK-YUMQZZPRSA-N	-1	0	186.276	2.301	20	0		AEADRM
C[C@H](S[C@@H]1C=CCCC1)C(=O)[O-]	167728801	601345150	/nfs/dbraw/zinc/34/51/50/601345150.db2.gz	OKOCYOVLUKVYHK-JGVFFNPUSA-N	-1	0	186.276	2.301	20	0		AEADRM
C[C@H](SC[Si](C)(C)C)C(=O)[O-]	827909164	601346577	/nfs/dbraw/zinc/34/65/77/601346577.db2.gz	TUCHFXWJCBFSOP-LURJTMIESA-N	-1	0	192.356	2.070	20	0		AEADRM
C[C@@H](SC[Si](C)(C)C)C(=O)[O-]	827909165	601346729	/nfs/dbraw/zinc/34/67/29/601346729.db2.gz	TUCHFXWJCBFSOP-ZCFIWIBFSA-N	-1	0	192.356	2.070	20	0		AEADRM
CCC[C@@H](C)S[C@H](C)C(=O)[O-]	233284166	601473030	/nfs/dbraw/zinc/47/30/30/601473030.db2.gz	DOXVKZYWZCWNMK-RNFRBKRXSA-N	-1	0	176.281	2.381	20	0		AEADRM
CCC[C@H](C)S[C@H](C)C(=O)[O-]	233344701	601473033	/nfs/dbraw/zinc/47/30/33/601473033.db2.gz	DOXVKZYWZCWNMK-NKWVEPMBSA-N	-1	0	176.281	2.381	20	0		AEADRM
CCC[C@H](C)S[C@@H](C)C(=O)[O-]	233344685	601473081	/nfs/dbraw/zinc/47/30/81/601473081.db2.gz	DOXVKZYWZCWNMK-BQBZGAKWSA-N	-1	0	176.281	2.381	20	0		AEADRM
CCC[C@@H](C)S[C@@H](C)C(=O)[O-]	233284136	601473089	/nfs/dbraw/zinc/47/30/89/601473089.db2.gz	DOXVKZYWZCWNMK-RQJHMYQMSA-N	-1	0	176.281	2.381	20	0		AEADRM
CCNc1ccc(F)c(NC(=O)[O-])c1	829808735	601621152	/nfs/dbraw/zinc/62/11/52/601621152.db2.gz	ARHREIINDCKQJQ-UHFFFAOYSA-N	-1	0	198.197	2.347	20	0		AEADRM
CCNc1ccc(C)c(C(=O)[O-])c1	829808928	601621961	/nfs/dbraw/zinc/62/19/61/601621961.db2.gz	JHHIFQXZXGORNX-UHFFFAOYSA-N	-1	0	179.219	2.125	20	0		AEADRM
O=C([O-])c1cccc(OCCCF)c1	83823376	602155127	/nfs/dbraw/zinc/15/51/27/602155127.db2.gz	XHUWPJNZLQVIGX-UHFFFAOYSA-N	-1	0	198.193	2.123	20	0		AEADRM
CNc1cc(Cl)cc(C(=O)[O-])c1	59848829	602162257	/nfs/dbraw/zinc/16/22/57/602162257.db2.gz	IUYKUMJKAUMBHR-UHFFFAOYSA-N	-1	0	185.610	2.080	20	0		AEADRM
Cc1ccc2c(c1)N(C(=O)[O-])CCC2	738671288	602566541	/nfs/dbraw/zinc/56/65/41/602566541.db2.gz	WMNMCKLBUGUJPG-UHFFFAOYSA-N	-1	0	191.230	2.426	20	0		AEADRM
O=C([O-])N(C1CCCC1)C1CC1	739920269	602665946	/nfs/dbraw/zinc/66/59/46/602665946.db2.gz	KZTIFGHJPCAOOF-UHFFFAOYSA-N	-1	0	169.224	2.071	20	0		AEADRM
CC(C)CN(C(=O)[O-])C(C)C	118675640	602665868	/nfs/dbraw/zinc/66/58/68/602665868.db2.gz	NWORNKQSWIKSHI-UHFFFAOYSA-N	-1	0	159.229	2.031	20	0		AEADRM
CC(C)CN(CC(C)C)C(=O)[O-]	138688698	602667277	/nfs/dbraw/zinc/66/72/77/602667277.db2.gz	XJEIMZWUTWQFBX-UHFFFAOYSA-N	-1	0	173.256	2.278	20	0		AEADRM
Cc1ccc(CN(C)C(=O)[O-])s1	738594778	602671379	/nfs/dbraw/zinc/67/13/79/602671379.db2.gz	SWJISYMIKKZALV-UHFFFAOYSA-N	-1	0	185.248	2.166	20	0		AEADRM
Cc1cccc2c1CCN(C(=O)[O-])C2	200551746	602670867	/nfs/dbraw/zinc/67/08/67/602670867.db2.gz	BNADNNZAITYKSU-UHFFFAOYSA-N	-1	0	191.230	2.031	20	0		AEADRM
O=C([O-])NC1CC(c2ccccc2)C1	739928344	602671203	/nfs/dbraw/zinc/67/12/03/602671203.db2.gz	KPKOFPYCNKOEHP-UHFFFAOYSA-N	-1	0	191.230	2.200	20	0		AEADRM
CCC[C@H](NC(=O)[O-])c1ccccn1	736973181	602671209	/nfs/dbraw/zinc/67/12/09/602671209.db2.gz	JGTZFQDLHOKPNT-VIFPVBQESA-N	-1	0	194.234	2.190	20	0		AEADRM
C[C@H](NC(=O)[O-])c1ccccc1	34268432	602671222	/nfs/dbraw/zinc/67/12/22/602671222.db2.gz	GRFUMPFWJKGLQC-ZETCQYMHSA-N	-1	0	165.192	2.015	20	0		AEADRM
O=C([O-])NC1(c2ccc(F)cc2)CC1	739929033	602671242	/nfs/dbraw/zinc/67/12/42/602671242.db2.gz	WSKWXLSPDCTJIE-UHFFFAOYSA-N	-1	0	195.193	2.082	20	0		AEADRM
C[C@@H](NC(=O)[O-])c1ccccc1	34268433	602671298	/nfs/dbraw/zinc/67/12/98/602671298.db2.gz	GRFUMPFWJKGLQC-SSDOTTSWSA-N	-1	0	165.192	2.015	20	0		AEADRM
Cc1cccc2c1CC[C@@H]2NC(=O)[O-]	738747022	602671341	/nfs/dbraw/zinc/67/13/41/602671341.db2.gz	DAMHVQZIORFWLR-JTQLQIEISA-N	-1	0	191.230	2.250	20	0		AEADRM
Cc1ccc2c(c1)[C@H](NC(=O)[O-])CC2	738669306	602671551	/nfs/dbraw/zinc/67/15/51/602671551.db2.gz	DWPZIFIRKDWMQF-SNVBAGLBSA-N	-1	0	191.230	2.250	20	0		AEADRM
O=C([O-])N1CCCc2ccccc2C1	231551085	602671604	/nfs/dbraw/zinc/67/16/04/602671604.db2.gz	KHCMLBYPPPZNPB-UHFFFAOYSA-N	-1	0	191.230	2.113	20	0		AEADRM
O=C([O-])N[C@H]1CCc2ccc(F)cc21	739929024	602671623	/nfs/dbraw/zinc/67/16/23/602671623.db2.gz	VTWCDWNYXWMSDN-VIFPVBQESA-N	-1	0	195.193	2.081	20	0		AEADRM
Cc1cccc2c1CC[C@H]2NC(=O)[O-]	738747023	602671645	/nfs/dbraw/zinc/67/16/45/602671645.db2.gz	DAMHVQZIORFWLR-SNVBAGLBSA-N	-1	0	191.230	2.250	20	0		AEADRM
O=C([O-])N1CCCc2sccc2C1	146383487	602671658	/nfs/dbraw/zinc/67/16/58/602671658.db2.gz	HUYGABWQXXNVLL-UHFFFAOYSA-N	-1	0	197.259	2.174	20	0		AEADRM
Cc1ccc2c(c1)[C@@H](NC(=O)[O-])CC2	738669304	602671665	/nfs/dbraw/zinc/67/16/65/602671665.db2.gz	DWPZIFIRKDWMQF-JTQLQIEISA-N	-1	0	191.230	2.250	20	0		AEADRM
O=C([O-])N[C@@H]1CCc2ccc(F)cc21	739929023	602671731	/nfs/dbraw/zinc/67/17/31/602671731.db2.gz	VTWCDWNYXWMSDN-SECBINFHSA-N	-1	0	195.193	2.081	20	0		AEADRM
O=C([O-])NCCCc1cccc(F)c1	739972537	602743203	/nfs/dbraw/zinc/74/32/03/602743203.db2.gz	NEXRNVLJOJTZFA-UHFFFAOYSA-N	-1	0	197.209	2.026	20	0		AEADRM
Cc1cc(C)cc(CCNC(=O)[O-])c1	738363181	602809612	/nfs/dbraw/zinc/80/96/12/602809612.db2.gz	FKOOOYLRPKYLFT-UHFFFAOYSA-N	-1	0	193.246	2.114	20	0		AEADRM
Cc1ccc([C@@H](C)CNC(=O)[O-])cc1	738552386	602879471	/nfs/dbraw/zinc/87/94/71/602879471.db2.gz	QRFWMPPAUGEVMK-VIFPVBQESA-N	-1	0	193.246	2.366	20	0		AEADRM
Cc1ccc(C[C@H](C)NC(=O)[O-])s1	738589747	602879507	/nfs/dbraw/zinc/87/95/07/602879507.db2.gz	USHJBEOBALKSLV-LURJTMIESA-N	-1	0	199.275	2.255	20	0		AEADRM
Cc1ccc([C@H](C)CNC(=O)[O-])cc1	738552384	602879681	/nfs/dbraw/zinc/87/96/81/602879681.db2.gz	QRFWMPPAUGEVMK-SECBINFHSA-N	-1	0	193.246	2.366	20	0		AEADRM
Cc1ccc(C[C@@H](C)NC(=O)[O-])s1	738589748	602879683	/nfs/dbraw/zinc/87/96/83/602879683.db2.gz	USHJBEOBALKSLV-ZCFIWIBFSA-N	-1	0	199.275	2.255	20	0		AEADRM
O=C([O-])N1CCCC[C@H]1c1ccco1	739927640	602929078	/nfs/dbraw/zinc/92/90/78/602929078.db2.gz	LTTBEPQMGVSOPS-QMMMGPOBSA-N	-1	0	195.218	2.485	20	0		AEADRM
Cc1ccc([C@H]2CCCN2C(=O)[O-])o1	738584075	602928478	/nfs/dbraw/zinc/92/84/78/602928478.db2.gz	SJSRZMMLZUNMNC-MRVPVSSYSA-N	-1	0	195.218	2.403	20	0		AEADRM
Cc1ccc([C@@H]2CCCN2C(=O)[O-])o1	738584076	602928531	/nfs/dbraw/zinc/92/85/31/602928531.db2.gz	SJSRZMMLZUNMNC-QMMMGPOBSA-N	-1	0	195.218	2.403	20	0		AEADRM
O=C([O-])N1CCC[C@@H]1c1ccco1	739927890	602929092	/nfs/dbraw/zinc/92/90/92/602929092.db2.gz	PYJIZYOMBICSMI-SSDOTTSWSA-N	-1	0	181.191	2.095	20	0		AEADRM
O=C([O-])N1CCCC[C@@H]1c1ccco1	739927639	602929096	/nfs/dbraw/zinc/92/90/96/602929096.db2.gz	LTTBEPQMGVSOPS-MRVPVSSYSA-N	-1	0	195.218	2.485	20	0		AEADRM
O=C([O-])N1CCC[C@H]1c1ccco1	739927894	602929164	/nfs/dbraw/zinc/92/91/64/602929164.db2.gz	PYJIZYOMBICSMI-ZETCQYMHSA-N	-1	0	181.191	2.095	20	0		AEADRM
C[C@@H]1CCC[C@@H](C)C1NC(=O)[O-]	146243779	602966133	/nfs/dbraw/zinc/96/61/33/602966133.db2.gz	BCGMKZVJMBISKG-RNFRBKRXSA-N	-1	0	171.240	2.079	20	0		AEADRM
C[C@H]1CCC[C@H](C)C1NC(=O)[O-]	146244232	602966432	/nfs/dbraw/zinc/96/64/32/602966432.db2.gz	BCGMKZVJMBISKG-BQBZGAKWSA-N	-1	0	171.240	2.079	20	0		AEADRM
O=C([O-])N[C@H]1CSc2ccccc21	739927689	603025001	/nfs/dbraw/zinc/02/50/01/603025001.db2.gz	DFFLXYBGRHNPQV-ZETCQYMHSA-N	-1	0	195.243	2.101	20	0		AEADRM
O=C([O-])N[C@@H]1CSc2ccccc21	739927688	603025123	/nfs/dbraw/zinc/02/51/23/603025123.db2.gz	DFFLXYBGRHNPQV-SSDOTTSWSA-N	-1	0	195.243	2.101	20	0		AEADRM
Cc1cccc([C@@H](C)CNC(=O)[O-])c1	738694447	603070338	/nfs/dbraw/zinc/07/03/38/603070338.db2.gz	ZSOYNIIGQOTLSA-VIFPVBQESA-N	-1	0	193.246	2.366	20	0		AEADRM
Cc1cccc([C@H](C)CNC(=O)[O-])c1	738694446	603070538	/nfs/dbraw/zinc/07/05/38/603070538.db2.gz	ZSOYNIIGQOTLSA-SECBINFHSA-N	-1	0	193.246	2.366	20	0		AEADRM
O=C([O-])NC1(c2cccc(F)c2)CC1	739928495	603086038	/nfs/dbraw/zinc/08/60/38/603086038.db2.gz	NROBLJZGKGPOQO-UHFFFAOYSA-N	-1	0	195.193	2.082	20	0		AEADRM
O=C([O-])N1CC2(CC2)c2ccccc21	739919007	603086049	/nfs/dbraw/zinc/08/60/49/603086049.db2.gz	FGDFQFLYJBIXLI-UHFFFAOYSA-N	-1	0	189.214	2.216	20	0		AEADRM
CC1(C)CCC(NC(=O)[O-])CC1	143851225	603120933	/nfs/dbraw/zinc/12/09/33/603120933.db2.gz	BKKMCZMFGAMJAI-UHFFFAOYSA-N	-1	0	171.240	2.223	20	0		AEADRM
O=C([O-])N[C@H]1C[C@H]1C1CCCCC1	739927659	603120963	/nfs/dbraw/zinc/12/09/63/603120963.db2.gz	BBWUVQJFBAVVNN-IUCAKERBSA-N	-1	0	183.251	2.223	20	0		AEADRM
O=C([O-])N[C@@H]1C[C@@H]1C1CCCCC1	739927660	603121000	/nfs/dbraw/zinc/12/10/00/603121000.db2.gz	BBWUVQJFBAVVNN-RKDXNWHRSA-N	-1	0	183.251	2.223	20	0		AEADRM
O=C([O-])N[C@H]1C[C@@H]1C1CCCCC1	739927657	603121244	/nfs/dbraw/zinc/12/12/44/603121244.db2.gz	BBWUVQJFBAVVNN-BDAKNGLRSA-N	-1	0	183.251	2.223	20	0		AEADRM
O=C([O-])N[C@@H]1C[C@H]1C1CCCCC1	739927658	603121332	/nfs/dbraw/zinc/12/13/32/603121332.db2.gz	BBWUVQJFBAVVNN-DTWKUNHWSA-N	-1	0	183.251	2.223	20	0		AEADRM
CC(C)(CNC(=O)[O-])c1cccs1	258643496	603137187	/nfs/dbraw/zinc/13/71/87/603137187.db2.gz	GJBADWJHQMELOG-UHFFFAOYSA-N	-1	0	199.275	2.293	20	0		AEADRM
C[C@@H]1CCCC[C@@H]1CCNC(=O)[O-]	736782768	603137257	/nfs/dbraw/zinc/13/72/57/603137257.db2.gz	WFXIVRGKROXYCC-RKDXNWHRSA-N	-1	0	185.267	2.470	20	0		AEADRM
Cc1cccc2c1CCCN2C(=O)[O-]	738748257	603137308	/nfs/dbraw/zinc/13/73/08/603137308.db2.gz	RACAEXUJJSFVHF-UHFFFAOYSA-N	-1	0	191.230	2.426	20	0		AEADRM
C[C@@H]1CCCC[C@H]1CCNC(=O)[O-]	736782762	603137438	/nfs/dbraw/zinc/13/74/38/603137438.db2.gz	WFXIVRGKROXYCC-BDAKNGLRSA-N	-1	0	185.267	2.470	20	0		AEADRM
C[C@H]1CCCC[C@@H]1CCNC(=O)[O-]	736782764	603137519	/nfs/dbraw/zinc/13/75/19/603137519.db2.gz	WFXIVRGKROXYCC-DTWKUNHWSA-N	-1	0	185.267	2.470	20	0		AEADRM
O=C([O-])NCc1coc2ccccc12	258690167	603137582	/nfs/dbraw/zinc/13/75/82/603137582.db2.gz	LZAWOTWLDZXJHE-UHFFFAOYSA-N	-1	0	191.186	2.200	20	0		AEADRM
C[C@H]1CCCC[C@H]1CCNC(=O)[O-]	736782766	603137662	/nfs/dbraw/zinc/13/76/62/603137662.db2.gz	WFXIVRGKROXYCC-IUCAKERBSA-N	-1	0	185.267	2.470	20	0		AEADRM
O=C([O-])N1CCC[C@@]2(CC=CCC2)C1	739928290	603138675	/nfs/dbraw/zinc/13/86/75/603138675.db2.gz	VAAUMADZKSEKSN-NSHDSACASA-N	-1	0	195.262	2.487	20	0		AEADRM
O=C([O-])N1CCC[C@]2(CC=CCC2)C1	739928288	603138684	/nfs/dbraw/zinc/13/86/84/603138684.db2.gz	VAAUMADZKSEKSN-LLVKDONJSA-N	-1	0	195.262	2.487	20	0		AEADRM
CC(C)C1CCN(C(=O)[O-])CC1	196446576	603139724	/nfs/dbraw/zinc/13/97/24/603139724.db2.gz	JDZSSFNNZUQEOB-UHFFFAOYSA-N	-1	0	171.240	2.032	20	0		AEADRM
O=C([O-])N[C@@H]1CC[C@H]2CCC[C@H]2C1	739929053	603139730	/nfs/dbraw/zinc/13/97/30/603139730.db2.gz	YXFLZHFWBLBOFM-HRDYMLBCSA-N	-1	0	183.251	2.223	20	0		AEADRM
O=C([O-])N[C@@H]1CC[C@H]2CCC[C@@H]2C1	739929054	603139757	/nfs/dbraw/zinc/13/97/57/603139757.db2.gz	YXFLZHFWBLBOFM-IWSPIJDZSA-N	-1	0	183.251	2.223	20	0		AEADRM
O=C([O-])N[C@@H]1CC[C@@H]2CCC[C@@H]2C1	739929052	603139777	/nfs/dbraw/zinc/13/97/77/603139777.db2.gz	YXFLZHFWBLBOFM-DJLDLDEBSA-N	-1	0	183.251	2.223	20	0		AEADRM
O=C([O-])N[C@@H]1CC[C@@H]2CCC[C@H]2C1	739929055	603139803	/nfs/dbraw/zinc/13/98/03/603139803.db2.gz	YXFLZHFWBLBOFM-XHNCKOQMSA-N	-1	0	183.251	2.223	20	0		AEADRM
Cc1ccc(CC[C@@H](C)NC(=O)[O-])o1	738589405	603144334	/nfs/dbraw/zinc/14/43/34/603144334.db2.gz	OLYUJLZLDGUOMR-SSDOTTSWSA-N	-1	0	197.234	2.177	20	0		AEADRM
Cc1ccc(CC[C@H](C)NC(=O)[O-])o1	738589410	603144494	/nfs/dbraw/zinc/14/44/94/603144494.db2.gz	OLYUJLZLDGUOMR-ZETCQYMHSA-N	-1	0	197.234	2.177	20	0		AEADRM
O=C([O-])N1CC[C@H]1c1cccc(F)c1	831968967	603146870	/nfs/dbraw/zinc/14/68/70/603146870.db2.gz	GPPLBSXRYYOHMW-VIFPVBQESA-N	-1	0	195.193	2.251	20	0		AEADRM
O=C([O-])N1CC[C@@H]1c1cccc(F)c1	831968966	603146981	/nfs/dbraw/zinc/14/69/81/603146981.db2.gz	GPPLBSXRYYOHMW-SECBINFHSA-N	-1	0	195.193	2.251	20	0		AEADRM
Cc1cccc(C(C)(C)NC(=O)[O-])c1	738691610	603262033	/nfs/dbraw/zinc/26/20/33/603262033.db2.gz	GTKDXAHMKGINAJ-UHFFFAOYSA-N	-1	0	193.246	2.498	20	0		AEADRM
O=C([O-])NC1(c2ccccc2F)CC1	739927919	603262668	/nfs/dbraw/zinc/26/26/68/603262668.db2.gz	HGTNJHUBVJYBKR-UHFFFAOYSA-N	-1	0	195.193	2.082	20	0		AEADRM
Cc1cc([C@H](C)NC(=O)[O-])ccc1F	829979289	603691464	/nfs/dbraw/zinc/69/14/64/603691464.db2.gz	BXWKHJKCEWHLAJ-ZETCQYMHSA-N	-1	0	197.209	2.463	20	0		AEADRM
Cc1cc([C@@H](C)NC(=O)[O-])ccc1F	829979288	603691698	/nfs/dbraw/zinc/69/16/98/603691698.db2.gz	BXWKHJKCEWHLAJ-SSDOTTSWSA-N	-1	0	197.209	2.463	20	0		AEADRM
CC1(C)CCCC[C@@H]1NC(=O)[O-]	825713652	603919414	/nfs/dbraw/zinc/91/94/14/603919414.db2.gz	DPGWAHOWHHXWLA-ZETCQYMHSA-N	-1	0	171.240	2.223	20	0		AEADRM
CC1(C)CCCC[C@H]1NC(=O)[O-]	825713650	603919472	/nfs/dbraw/zinc/91/94/72/603919472.db2.gz	DPGWAHOWHHXWLA-SSDOTTSWSA-N	-1	0	171.240	2.223	20	0		AEADRM
O=C([O-])N1CCCc2c(F)cccc21	832018915	604049215	/nfs/dbraw/zinc/04/92/15/604049215.db2.gz	STUBTLTWWFCRKV-UHFFFAOYSA-N	-1	0	195.193	2.256	20	0		AEADRM
CC(C)(CNC(=O)[O-])C1CCCC1	258786797	605164357	/nfs/dbraw/zinc/16/43/57/605164357.db2.gz	ZGMPDHALWVGIFH-UHFFFAOYSA-N	-1	0	185.267	2.470	20	0		AEADRM
CC(C)CCCSCC(=O)[O-]	166835522	605207989	/nfs/dbraw/zinc/20/79/89/605207989.db2.gz	FTFHUPTXMHCNMK-UHFFFAOYSA-N	-1	0	176.281	2.240	20	0		AEADRM
CCCCCN=c1[n-]nc(C(C)C)o1	649221511	410176538	/nfs/dbraw/zinc/17/65/38/410176538.db2.gz	WLEHQXOECCOOEA-UHFFFAOYSA-N	-1	0	197.282	2.217	20	0		AEADRM
CC(C)CCN=c1[n-]nc(C(C)C)o1	649222067	410177087	/nfs/dbraw/zinc/17/70/87/410177087.db2.gz	ZKYLRFUJDNGIHV-UHFFFAOYSA-N	-1	0	197.282	2.073	20	0		AEADRM
CCC[C@@H](C)N=c1[n-]nc(C(C)C)o1	649235042	410177446	/nfs/dbraw/zinc/17/74/46/410177446.db2.gz	BRYMNIHUAVBCLB-MRVPVSSYSA-N	-1	0	197.282	2.215	20	0		AEADRM
CCC[C@H](C)N=c1[n-]nc(C(C)C)o1	649235043	410178134	/nfs/dbraw/zinc/17/81/34/410178134.db2.gz	BRYMNIHUAVBCLB-QMMMGPOBSA-N	-1	0	197.282	2.215	20	0		AEADRM
CCc1ccc([C@H](F)C(=O)[O-])cc1	86242930	573326386	/nfs/dbraw/zinc/32/63/86/573326386.db2.gz	DLLODUUEUXPKME-VIFPVBQESA-N	-1	0	182.194	2.344	20	0		AEADRM
COc1ccc(C)cc1[C@H](F)C(=O)[O-]	86242982	573326124	/nfs/dbraw/zinc/32/61/24/573326124.db2.gz	QEOKPQIBMPGEDI-VIFPVBQESA-N	-1	0	198.193	2.099	20	0		AEADRM
O=C([O-])[C@H](F)c1c(F)cccc1F	86243057	573326337	/nfs/dbraw/zinc/32/63/37/573326337.db2.gz	QDCYOEQYSMVUOL-SSDOTTSWSA-N	-1	0	190.120	2.060	20	0		AEADRM
Cc1ccc([C@H](F)C(=O)[O-])c(C)c1	86242952	573326402	/nfs/dbraw/zinc/32/64/02/573326402.db2.gz	DJVJYROUKRJLGY-VIFPVBQESA-N	-1	0	182.194	2.399	20	0		AEADRM
Cc1ccc(F)cc1[C@H](F)C(=O)[O-]	86242862	573326445	/nfs/dbraw/zinc/32/64/45/573326445.db2.gz	PJCWWHCCEJRXOK-QMMMGPOBSA-N	-1	0	186.157	2.229	20	0		AEADRM
Cc1cccc([C@H](F)C(=O)[O-])c1C	86242942	573326532	/nfs/dbraw/zinc/32/65/32/573326532.db2.gz	OERJEZMBLHGKEV-VIFPVBQESA-N	-1	0	182.194	2.399	20	0		AEADRM
COc1ccc([C@H](F)C(=O)[O-])c(C)c1	86243072	573326540	/nfs/dbraw/zinc/32/65/40/573326540.db2.gz	ZLNCBZHQMVUXPY-VIFPVBQESA-N	-1	0	198.193	2.099	20	0		AEADRM
Cc1cc([C@@H](F)C(=O)[O-])cs1	86243069	573326545	/nfs/dbraw/zinc/32/65/45/573326545.db2.gz	OQAUOXTWNJECME-ZCFIWIBFSA-N	-1	0	174.196	2.152	20	0		AEADRM
Cc1cc(C)cc([C@H](F)C(=O)[O-])c1	86242820	573326658	/nfs/dbraw/zinc/32/66/58/573326658.db2.gz	PSUUGCCNKYJMLY-VIFPVBQESA-N	-1	0	182.194	2.399	20	0		AEADRM
O=C([O-])[C@H](F)c1cc(F)ccc1F	86242975	573326830	/nfs/dbraw/zinc/32/68/30/573326830.db2.gz	LDYRFTYLCIHXHJ-SSDOTTSWSA-N	-1	0	190.120	2.060	20	0		AEADRM
Cc1ccc([C@@H](F)C(=O)[O-])c(C)c1	86242953	573326935	/nfs/dbraw/zinc/32/69/35/573326935.db2.gz	DJVJYROUKRJLGY-SECBINFHSA-N	-1	0	182.194	2.399	20	0		AEADRM
Cc1cc(F)ccc1[C@@H](F)C(=O)[O-]	86242877	573327063	/nfs/dbraw/zinc/32/70/63/573327063.db2.gz	BGMHZDCIENWPNZ-MRVPVSSYSA-N	-1	0	186.157	2.229	20	0		AEADRM
Cc1cccc([C@@H](F)C(=O)[O-])c1C	86242943	573328621	/nfs/dbraw/zinc/32/86/21/573328621.db2.gz	OERJEZMBLHGKEV-SECBINFHSA-N	-1	0	182.194	2.399	20	0		AEADRM
O=C([O-])[C@@H](F)c1cccc(F)c1F	86243052	573329172	/nfs/dbraw/zinc/32/91/72/573329172.db2.gz	DLXMYDTYJYYKLZ-ZETCQYMHSA-N	-1	0	190.120	2.060	20	0		AEADRM
Cc1ccc([C@@H](F)C(=O)[O-])s1	86243085	573329502	/nfs/dbraw/zinc/32/95/02/573329502.db2.gz	BTJOLYIVWIXAJE-ZCFIWIBFSA-N	-1	0	174.196	2.152	20	0		AEADRM
Cc1ccc(F)cc1[C@@H](F)C(=O)[O-]	86242863	573329845	/nfs/dbraw/zinc/32/98/45/573329845.db2.gz	PJCWWHCCEJRXOK-MRVPVSSYSA-N	-1	0	186.157	2.229	20	0		AEADRM
O=C([O-])[C@@H](F)c1c(F)cccc1F	86243056	573329947	/nfs/dbraw/zinc/32/99/47/573329947.db2.gz	QDCYOEQYSMVUOL-ZETCQYMHSA-N	-1	0	190.120	2.060	20	0		AEADRM
Cc1ccc([C@@H](F)C(=O)[O-])cc1C	86242939	573330080	/nfs/dbraw/zinc/33/00/80/573330080.db2.gz	AEWFJFOPLZNILQ-SECBINFHSA-N	-1	0	182.194	2.399	20	0		AEADRM
CC[C@@H](C)CS[C@H](C)C(=O)[O-]	50423403	573419760	/nfs/dbraw/zinc/41/97/60/573419760.db2.gz	QGJSJFAVRZZFBD-RNFRBKRXSA-N	-1	0	176.281	2.239	20	0		AEADRM
CC[C@@H](C)CSCCC(=O)[O-]	50423407	573419898	/nfs/dbraw/zinc/41/98/98/573419898.db2.gz	UILSKLULDWVQEZ-SSDOTTSWSA-N	-1	0	176.281	2.240	20	0		AEADRM
CC[C@H](C)CSCCC(=O)[O-]	50423409	573419953	/nfs/dbraw/zinc/41/99/53/573419953.db2.gz	UILSKLULDWVQEZ-ZETCQYMHSA-N	-1	0	176.281	2.240	20	0		AEADRM
CC[C@H](C)CS[C@H](C)C(=O)[O-]	50423405	573420994	/nfs/dbraw/zinc/42/09/94/573420994.db2.gz	QGJSJFAVRZZFBD-NKWVEPMBSA-N	-1	0	176.281	2.239	20	0		AEADRM
Cc1cnccc1[C@H](C(=O)[O-])C(C)C	83278708	573457549	/nfs/dbraw/zinc/45/75/49/573457549.db2.gz	FXBJJKMEPBHPGQ-SNVBAGLBSA-N	-1	0	193.246	2.214	20	0		AEADRM
CC(C)(C)[C@@H](F)C(F)(F)C(=O)[O-]	257820825	573473673	/nfs/dbraw/zinc/47/36/73/573473673.db2.gz	FRNMNJFGFFDFLW-SCSAIBSYSA-N	-1	0	184.157	2.091	20	0		AEADRM
COc1ccc([C@H](C)C(=O)[O-])c(F)c1	75068295	573474263	/nfs/dbraw/zinc/47/42/63/573474263.db2.gz	VZBJPBLTUDWWAC-LURJTMIESA-N	-1	0	198.193	2.022	20	0		AEADRM
O=C([O-])[C@@H]1Cc2cccc(Cl)c21	257825529	573549845	/nfs/dbraw/zinc/54/98/45/573549845.db2.gz	HCKGXMWVMAMLOG-ZCFIWIBFSA-N	-1	0	182.606	2.064	20	0		AEADRM
Cc1ccc([C@](C)(F)C(=O)[O-])cc1	108294430	573739626	/nfs/dbraw/zinc/73/96/26/573739626.db2.gz	SAXFRWWMSZTQMA-JTQLQIEISA-N	-1	0	182.194	2.264	20	0		AEADRM
CC(=O)c1cc(F)c([O-])c(Cl)c1	108371839	573784331	/nfs/dbraw/zinc/78/43/31/573784331.db2.gz	SCYWHPLKUVLICU-UHFFFAOYSA-N	-1	0	188.585	2.387	20	0		AEADRM
O=C([O-])c1sccc1-c1ccc[nH]1	80301639	573886133	/nfs/dbraw/zinc/88/61/33/573886133.db2.gz	OUXRTNWWRVAPSP-UHFFFAOYSA-N	-1	0	193.227	2.441	20	0		AEADRM
C[C@@H](CC(=O)[O-])SCCC1CC1	85157666	573995925	/nfs/dbraw/zinc/99/59/25/573995925.db2.gz	UTMULTOGCKHZCN-ZETCQYMHSA-N	-1	0	188.292	2.383	20	0		AEADRM
CC[C@@H](C)c1scnc1C(=O)[O-]	233984213	629751496	/nfs/dbraw/zinc/75/14/96/629751496.db2.gz	XNSHFNSZBXTINO-RXMQYKEDSA-N	-1	0	185.248	2.355	20	0		AEADRM
O=C([O-])CCCCc1ccco1	39251375	629892654	/nfs/dbraw/zinc/89/26/54/629892654.db2.gz	WXTKIFAAJBAEEH-UHFFFAOYSA-N	-1	0	168.192	2.077	20	0		AEADRM
CC(C)[C@@H](C(=O)[O-])c1ccncc1F	157508061	629897167	/nfs/dbraw/zinc/89/71/67/629897167.db2.gz	YKIIBOPCJFXDDW-SECBINFHSA-N	-1	0	197.209	2.045	20	0		AEADRM
CC(C)[C@H](C(=O)[O-])c1ccncc1F	157507924	629897688	/nfs/dbraw/zinc/89/76/88/629897688.db2.gz	YKIIBOPCJFXDDW-VIFPVBQESA-N	-1	0	197.209	2.045	20	0		AEADRM
COC(=O)c1cccc(C)c1[S-]	123882506	522201353	/nfs/dbraw/zinc/20/13/53/522201353.db2.gz	OAVIHBJAWLQJCR-UHFFFAOYSA-N	-1	0	182.244	2.070	20	0		AEADRM
CC(C)c1cc(=O)n(C2CCCC2)[n-]1	103548964	630026403	/nfs/dbraw/zinc/02/64/03/630026403.db2.gz	RANSFVGSNTXYGZ-UHFFFAOYSA-N	-1	0	194.278	2.173	20	0		AEADRM
CCCc1cc(=O)n(C2CCCC2)[n-]1	103548972	630027371	/nfs/dbraw/zinc/02/73/71/630027371.db2.gz	QJCOJRDQKSKAIL-UHFFFAOYSA-N	-1	0	194.278	2.317	20	0		AEADRM
Cc1cc(CCC(=O)[O-])sc1C	82877145	630050220	/nfs/dbraw/zinc/05/02/20/630050220.db2.gz	VIURSHOHBVGCTG-UHFFFAOYSA-N	-1	0	184.260	2.382	20	0		AEADRM
Cc1nc([C@H](C(=O)[O-])C(C)C)cs1	82911964	630050485	/nfs/dbraw/zinc/05/04/85/630050485.db2.gz	BQZDMPZRDOSXHC-MRVPVSSYSA-N	-1	0	199.275	2.276	20	0		AEADRM
Cc1cc([C@H](C(=O)[O-])C(C)C)sn1	82911922	630050532	/nfs/dbraw/zinc/05/05/32/630050532.db2.gz	ZKWUQPMAZAZQIJ-MRVPVSSYSA-N	-1	0	199.275	2.276	20	0		AEADRM
Cc1cc([C@@H](C(=O)[O-])C(C)C)sn1	82911923	630050639	/nfs/dbraw/zinc/05/06/39/630050639.db2.gz	ZKWUQPMAZAZQIJ-QMMMGPOBSA-N	-1	0	199.275	2.276	20	0		AEADRM
CC[C@H](C)c1scnc1C(=O)[O-]	234007404	630062392	/nfs/dbraw/zinc/06/23/92/630062392.db2.gz	XNSHFNSZBXTINO-YFKPBYRVSA-N	-1	0	185.248	2.355	20	0		AEADRM
O=C([O-])c1cccc(-c2ccc[nH]2)c1	83965811	630075736	/nfs/dbraw/zinc/07/57/36/630075736.db2.gz	LLVNRLHZSZPIJD-UHFFFAOYSA-N	-1	0	187.198	2.380	20	0		AEADRM
O=C([O-])c1csc2cc(O)ccc12	60044437	630198345	/nfs/dbraw/zinc/19/83/45/630198345.db2.gz	GZBZYOXNDFJBDN-UHFFFAOYSA-N	-1	0	194.211	2.305	20	0		AEADRM
O=C([O-])/C=C/c1ccc2ccncc2c1	82796653	630260994	/nfs/dbraw/zinc/26/09/94/630260994.db2.gz	PZBDFTVHFVEVHK-DUXPYHPUSA-N	-1	0	199.209	2.333	20	0		AEADRM
CC(C)[C@@H](C(=O)[O-])c1cccc(N)c1	232275304	630747723	/nfs/dbraw/zinc/74/77/23/630747723.db2.gz	BXJHGCNKBQSDAQ-SNVBAGLBSA-N	-1	0	193.246	2.093	20	0		AEADRM
CC(C)[C@H](C(=O)[O-])c1cccc(N)c1	232275306	630747805	/nfs/dbraw/zinc/74/78/05/630747805.db2.gz	BXJHGCNKBQSDAQ-JTQLQIEISA-N	-1	0	193.246	2.093	20	0		AEADRM
Cc1csc(C)c1CCC(=O)[O-]	83276085	630750408	/nfs/dbraw/zinc/75/04/08/630750408.db2.gz	YETONZNZIDKRPH-UHFFFAOYSA-N	-1	0	184.260	2.382	20	0		AEADRM
O=C([O-])[C@H](F)c1c[nH]c2ccccc12	82218853	630839734	/nfs/dbraw/zinc/83/97/34/630839734.db2.gz	ZNESKUQVLGBOLE-SECBINFHSA-N	-1	0	193.177	2.263	20	0		AEADRM
O=C([O-])[C@@H](F)c1c[nH]c2ccccc12	82218852	630840354	/nfs/dbraw/zinc/84/03/54/630840354.db2.gz	ZNESKUQVLGBOLE-VIFPVBQESA-N	-1	0	193.177	2.263	20	0		AEADRM
CC[C@@H](C(=O)[O-])c1cc(C)ns1	82392741	630840685	/nfs/dbraw/zinc/84/06/85/630840685.db2.gz	XAICUQSEXZGETG-ZCFIWIBFSA-N	-1	0	185.248	2.030	20	0		AEADRM
Cc1csc([C@H](C(=O)[O-])C(C)C)n1	82911988	630844497	/nfs/dbraw/zinc/84/44/97/630844497.db2.gz	VVXZTIXUNCAITO-SSDOTTSWSA-N	-1	0	199.275	2.276	20	0		AEADRM
CC[C@@H](C(=O)[O-])c1sc(C)nc1C	82911975	630844708	/nfs/dbraw/zinc/84/47/08/630844708.db2.gz	QLVKDEUQAAPORQ-SSDOTTSWSA-N	-1	0	199.275	2.338	20	0		AEADRM
O=C([O-])CCc1cc2c(s1)CCC2	82909384	630844838	/nfs/dbraw/zinc/84/48/38/630844838.db2.gz	UDYOEVNQVDSGRM-UHFFFAOYSA-N	-1	0	196.271	2.254	20	0		AEADRM
Cc1nc([C@@H](C(=O)[O-])C(C)C)cs1	82911965	630845454	/nfs/dbraw/zinc/84/54/54/630845454.db2.gz	BQZDMPZRDOSXHC-QMMMGPOBSA-N	-1	0	199.275	2.276	20	0		AEADRM
CC[C@H](C(=O)[O-])c1sc(C)nc1C	82911974	630846657	/nfs/dbraw/zinc/84/66/57/630846657.db2.gz	QLVKDEUQAAPORQ-ZETCQYMHSA-N	-1	0	199.275	2.338	20	0		AEADRM
Cc1csc([C@@H](C(=O)[O-])C(C)C)n1	82911989	630846880	/nfs/dbraw/zinc/84/68/80/630846880.db2.gz	VVXZTIXUNCAITO-ZETCQYMHSA-N	-1	0	199.275	2.276	20	0		AEADRM
CCc1cc2ccc(C(=O)[O-])cn2c1	84305178	630857271	/nfs/dbraw/zinc/85/72/71/630857271.db2.gz	FIGYTIGUPBIRCX-UHFFFAOYSA-N	-1	0	189.214	2.200	20	0		AEADRM
O=C([O-])c1csc2cccc(O)c12	60044425	630858069	/nfs/dbraw/zinc/85/80/69/630858069.db2.gz	ANGLNCLBLZFRFK-UHFFFAOYSA-N	-1	0	194.211	2.305	20	0		AEADRM
O=C([O-])CC[C@@H]1[C@H]2CCCC[C@H]21	250940881	631162783	/nfs/dbraw/zinc/16/27/83/631162783.db2.gz	ZJRASQAUTRHVTF-BRPSZJMVSA-N	-1	0	168.236	2.287	20	0		AEADRM
O=C([O-])CSCC1=CCCCC1	1610789523	1224499898	/nfs/dbraw/zinc/49/98/98/1224499898.db2.gz	WPBSUXWPEAFFBK-UHFFFAOYSA-N	-1	0	186.276	2.305	20	0		AEADRM