smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C=N[C@H](CS)C(=O)[O-]	149266798	582658706	/nfs/dbraw/zinc/65/87/06/582658706.db2.gz	OHGAHIXREHEOPO-GSVOUGTGSA-N	-1	0	147.155	-0.295	50	0		ABAARM
O=C=N[C@@H](CS)C(=O)[O-]	149266991	582658335	/nfs/dbraw/zinc/65/83/35/582658335.db2.gz	OHGAHIXREHEOPO-VKHMYHEASA-N	-1	0	147.155	-0.295	50	0		ABAARM
COC(=O)c1cc(=O)[n-]c(NC#N)n1	5399469	582700132	/nfs/dbraw/zinc/70/01/32/582700132.db2.gz	AANBXXYMKLRXLB-UHFFFAOYSA-N	-1	0	194.150	-0.138	50	0		ABAARM
C1CN=C(Nc2nnn[n-]2)C1	5826325	1442252059	/nfs/dbraw/zinc/25/20/59/1442252059.db2.gz	USZPGRQMJPARKA-UHFFFAOYSA-N	-1	0	152.161	-0.196	50	0		ABAARM
Nc1ncc(C(=O)[O-])cc1CO	757175697	582949531	/nfs/dbraw/zinc/94/95/31/582949531.db2.gz	VSOVYHRIOXRRSR-UHFFFAOYSA-N	-1	0	168.152	-0.146	50	0		ABAARM
O=[P@]([O-])(O)/C=C/CNO	14442659	583303612	/nfs/dbraw/zinc/30/36/12/583303612.db2.gz	HSFPUYYGGRYBCD-HNQUOIGGSA-N	-1	0	153.074	-0.343	50	0		ABAARM
NCc1nc(-c2nn[n-]n2)cs1	725343529	1443389780	/nfs/dbraw/zinc/38/97/80/1443389780.db2.gz	PAWDSZWXPAIIFV-UHFFFAOYSA-N	-1	0	182.212	-0.218	50	0		ABAARM
O=C1C[C@H](C(=O)[O-])O1	81970488	491021877	/nfs/dbraw/zinc/02/18/77/491021877.db2.gz	ROTWZASRXNRBGI-UWTATZPHSA-N	-1	0	116.072	-0.614	50	0	in-vitro	ABAARM
C/C(=C/C(=O)NN(C)C)C(=O)[O-]	3106116	491020920	/nfs/dbraw/zinc/02/09/20/491020920.db2.gz	SWZAMAPCHOPBGB-PLNGDYQASA-N	-1	0	172.184	-0.390	50	0		ABAARM
O=C1C[C@@H](C(=O)[O-])O1	81970490	491021802	/nfs/dbraw/zinc/02/18/02/491021802.db2.gz	ROTWZASRXNRBGI-REOHCLBHSA-N	-1	0	116.072	-0.614	50	0	in-vitro	ABAARM
O=C([O-])COc1ccc[nH]c1=O	231146914	1188792535	/nfs/dbraw/zinc/79/25/35/1188792535.db2.gz	DZXNMWJYTCLDJA-UHFFFAOYSA-N	-1	0	169.136	-0.162	50	0		ABAARM
CC(=O)N[C@@H](CCC#N)C(=O)[O-]	59544195	697623245	/nfs/dbraw/zinc/62/32/45/697623245.db2.gz	DANYRDPZKCQUHF-LURJTMIESA-N	-1	0	170.168	-0.121	50	0		ABAARM
CCCN1C[C@@H](c2nnn[n-]2)CC1=O	95289752	697629816	/nfs/dbraw/zinc/62/98/16/697629816.db2.gz	XCLSYWHEEWWRKH-LURJTMIESA-N	-1	0	195.226	-0.074	50	0		ABAARM
CCCN1C[C@H](c2nnn[n-]2)CC1=O	95289751	697630007	/nfs/dbraw/zinc/63/00/07/697630007.db2.gz	XCLSYWHEEWWRKH-ZCFIWIBFSA-N	-1	0	195.226	-0.074	50	0		ABAARM
COC(=O)CS(=O)[O-]	196255940	697680058	/nfs/dbraw/zinc/68/00/58/697680058.db2.gz	RSJMDRYLAYPKGX-UHFFFAOYSA-N	-1	0	138.144	-0.619	50	0		ABAARM
NC(=O)c1cnc(C(=O)[O-])cn1	238636073	697708867	/nfs/dbraw/zinc/70/88/67/697708867.db2.gz	ZIMOOJPJWDBGGB-UHFFFAOYSA-N	-1	0	167.124	-0.726	50	0		ABAARM
O=c1ccnc(N2CCOCC2)[nH]1	1281305	132179474	/nfs/dbraw/zinc/17/94/74/132179474.db2.gz	KWNBVCKOPJXOIC-UHFFFAOYSA-N	-1	0	181.195	-0.394	50	0	in-vitro	ABAARM
O=c1cn[n-]c(N2CCOCC2)n1	7995025	132181675	/nfs/dbraw/zinc/18/16/75/132181675.db2.gz	VMWURIRXRJRMCV-UHFFFAOYSA-N	-1	0	182.183	-0.999	50	0		ABAARM
Cc1n[n-]c(N2CCOCC2)nc1=O	17045317	132183510	/nfs/dbraw/zinc/18/35/10/132183510.db2.gz	PRDMYAUQDXEUCE-UHFFFAOYSA-N	-1	0	196.210	-0.690	50	0		ABAARM
Cc1nnnn1CC(=O)[O-]	4529737	133418701	/nfs/dbraw/zinc/41/87/01/133418701.db2.gz	QMGRTPHVXPNNBK-UHFFFAOYSA-N	-1	0	142.118	-0.934	50	0	in-vitro	ABAARM
CS(=O)(=O)CC1(C(=O)[O-])COC1	407985520	133441694	/nfs/dbraw/zinc/44/16/94/133441694.db2.gz	CURWQTOASJNZJM-UHFFFAOYSA-N	-1	0	194.208	-0.868	50	0		ABAARM
Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)[O-]	182934	342931304	/nfs/dbraw/zinc/93/13/04/342931304.db2.gz	MBCTXMUNGXCIBB-NSCUHMNNSA-N	-1	0	196.162	-0.531	50	0		ABAARM
CC(=O)C(=O)[O-]	1532517	342946632	/nfs/dbraw/zinc/94/66/32/342946632.db2.gz	LCTONWCANYUPML-UHFFFAOYSA-N	-1	0	88.062	-0.340	50	0	endogenous,fda	ABAARM
NC(=O)C1=NCN=C1[O-]	1559082	342946981	/nfs/dbraw/zinc/94/69/81/342946981.db2.gz	UEWSIIBPZOBMBL-UHFFFAOYSA-N	-1	0	127.103	-0.786	50	0	in-vitro	ABAARM
C[C@H](ON)C(=O)[O-]	1679673	342957543	/nfs/dbraw/zinc/95/75/43/342957543.db2.gz	AHIBSEICBQMMDB-REOHCLBHSA-N	-1	0	105.093	-0.650	50	0	in-vitro	ABAARM
C[C@]1(CCC(=O)[O-])NC(=O)NC1=O	2044723	342969435	/nfs/dbraw/zinc/96/94/35/342969435.db2.gz	IJLYHEHUVLPNNI-SSDOTTSWSA-N	-1	0	186.167	-0.551	50	0	in-vitro	ABAARM
CCn1nn[n-]c1=O	2539646	342975427	/nfs/dbraw/zinc/97/54/27/342975427.db2.gz	YVVZUMUVGRLSRZ-UHFFFAOYSA-N	-1	0	114.108	-0.601	50	0	in-vitro	ABAARM
C[C@H]([NH3+])P(=O)([O-])[O-]	4090202	342986944	/nfs/dbraw/zinc/98/69/44/342986944.db2.gz	UIQSKEDQPSEGAU-UWTATZPHSA-N	-1	0	125.064	-0.531	50	0	biogenic,in-vitro	ABAARM
C[C@H](O)C(=O)[O-]	4658560	342993525	/nfs/dbraw/zinc/99/35/25/342993525.db2.gz	JVTAAEKCZFNVCJ-REOHCLBHSA-N	-1	0	90.078	-0.548	50	0	endogenous,fda	ABAARM
Cc1ncc(C(=O)[O-])c(=O)[nH]1	5012340	342998371	/nfs/dbraw/zinc/99/83/71/342998371.db2.gz	CYCCXSJJYXCULN-UHFFFAOYSA-N	-1	0	154.125	-0.223	50	0		ABAARM
Cc1[nH]c(=O)[nH]c(=O)c1C(=O)[O-]	5574394	343005160	/nfs/dbraw/zinc/00/51/60/343005160.db2.gz	SYBMMHDLFFXREU-UHFFFAOYSA-N	-1	0	170.124	-0.930	50	0		ABAARM
Cc1nc(N)[nH]c(=O)c1CCC(=O)[O-]	8617517	343019007	/nfs/dbraw/zinc/01/90/07/343019007.db2.gz	KLSOIGCJUZQUEI-UHFFFAOYSA-N	-1	0	197.194	-0.322	50	0	in-vitro	ABAARM
Cc1n[n-]c(N)nc1=O	9171147	343021111	/nfs/dbraw/zinc/02/11/11/343021111.db2.gz	JSZDBNSBFWYPFV-UHFFFAOYSA-N	-1	0	126.119	-0.944	50	0		ABAARM
Cc1cc(C(=O)[O-])n(CCO)n1	11729639	343024062	/nfs/dbraw/zinc/02/40/62/343024062.db2.gz	FOKYHSZFJQNCNU-UHFFFAOYSA-N	-1	0	170.168	-0.118	50	0	in-vitro	ABAARM
Cc1cc(C(=O)[O-])nn1CCO	11729628	343024078	/nfs/dbraw/zinc/02/40/78/343024078.db2.gz	WVZUYZQSEICLQV-UHFFFAOYSA-N	-1	0	170.168	-0.118	50	0		ABAARM
COC(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	14723496	343040286	/nfs/dbraw/zinc/04/02/86/343040286.db2.gz	SHSCEGGPAKMDDE-UHNVWZDZSA-N	-1	0	174.152	-0.208	50	0		ABAARM
Cc1cn[nH]c(=O)c1C(=O)[O-]	15021908	343041331	/nfs/dbraw/zinc/04/13/31/343041331.db2.gz	RIYUOHRYWJPQBP-UHFFFAOYSA-N	-1	0	154.125	-0.223	50	0		ABAARM
CCCNC(=O)C(=O)[O-]	19092275	343050601	/nfs/dbraw/zinc/05/06/01/343050601.db2.gz	HHQMZOFGKZVJDE-UHFFFAOYSA-N	-1	0	131.131	-0.403	50	0		ABAARM
CC[C@@H](NN)C(=O)[O-]	19168171	343051511	/nfs/dbraw/zinc/05/15/11/343051511.db2.gz	AJYLWDRNNNHBEV-GSVOUGTGSA-N	-1	0	118.136	-0.687	50	0	in-vitro	ABAARM
Cc1cc(N)n(CC(=O)[O-])n1	19958011	343065328	/nfs/dbraw/zinc/06/53/28/343065328.db2.gz	HHWFOORIDAKLNX-UHFFFAOYSA-N	-1	0	155.157	-0.142	50	0		ABAARM
CC[C@@H](O)S(=O)(=O)[O-]	20573393	343074398	/nfs/dbraw/zinc/07/43/98/343074398.db2.gz	CLHYKAZPWIRRRD-VKHMYHEASA-N	-1	0	140.160	-0.397	50	0		ABAARM
C[C@H](NC(=O)c1cnn(C)c1)C(=O)[O-]	20215791	343069616	/nfs/dbraw/zinc/06/96/16/343069616.db2.gz	QEDYUOVQWISDPP-YFKPBYRVSA-N	-1	0	197.194	-0.377	50	0		ABAARM
CNS(=O)(=O)CCCC(=O)[O-]	20244740	343070076	/nfs/dbraw/zinc/07/00/76/343070076.db2.gz	DAGRDNSLZVSPTH-UHFFFAOYSA-N	-1	0	181.213	-0.600	50	0		ABAARM
C[C@H](C(=O)[O-])n1ccc(C(N)=O)n1	20315919	343071965	/nfs/dbraw/zinc/07/19/65/343071965.db2.gz	OFLYWKBGGWFGRP-SCSAIBSYSA-N	-1	0	183.167	-0.372	50	0		ABAARM
CCc1nnc(CC(=O)[O-])[nH]1	39281115	343209788	/nfs/dbraw/zinc/20/97/88/343209788.db2.gz	BDYOKCOSDFEZDZ-UHFFFAOYSA-N	-1	0	155.157	-0.006	50	0		ABAARM
Cc1ncn(CC(=O)[O-])c(=O)c1C	40351420	343216939	/nfs/dbraw/zinc/21/69/39/343216939.db2.gz	BKIDIHQOJPDMDR-UHFFFAOYSA-N	-1	0	182.179	-0.055	50	0		ABAARM
Cc1cc(C(=O)NCC(=O)[O-])n(C)n1	45921480	343272692	/nfs/dbraw/zinc/27/26/92/343272692.db2.gz	UGMSTULQDKVFMX-UHFFFAOYSA-N	-1	0	197.194	-0.457	50	0		ABAARM
Cc1ccc(-n2[n-]c(=O)cc2N)nn1	49961188	343277350	/nfs/dbraw/zinc/27/73/50/343277350.db2.gz	IBQYCLQZHDFFAP-UHFFFAOYSA-N	-1	0	191.194	-0.154	50	0		ABAARM
CN1CC(=O)N(CCCC(=O)[O-])C1=N	59480094	343345028	/nfs/dbraw/zinc/34/50/28/343345028.db2.gz	VWFNOXGEUPBNKI-UHFFFAOYSA-N	-1	0	199.210	-0.440	50	0		ABAARM
CC(C)c1nnnn1CC(=O)[O-]	62467542	343374302	/nfs/dbraw/zinc/37/43/02/343374302.db2.gz	XJDCALQXLFYKNE-UHFFFAOYSA-N	-1	0	170.172	-0.119	50	0	in-vitro	ABAARM
CN1C=C(C(=O)[O-])C=NS1(=O)=O	73641173	343571134	/nfs/dbraw/zinc/57/11/34/343571134.db2.gz	WABWLABTHUDXBA-UHFFFAOYSA-N	-1	0	190.180	-0.784	50	0		ABAARM
C[C@H](O)c1cn(CC(=O)[O-])nn1	78210711	343582382	/nfs/dbraw/zinc/58/23/82/343582382.db2.gz	NEFLDPKMRIMEJL-BYPYZUCNSA-N	-1	0	171.156	-0.584	50	0	in-vitro	ABAARM
CN1C[C@H](C(=O)[O-])N(C)C1=O	90397313	343675151	/nfs/dbraw/zinc/67/51/51/343675151.db2.gz	WWEBUHYSGAZECX-SCSAIBSYSA-N	-1	0	158.157	-0.563	50	0		ABAARM
CNC(=O)c1n[n-]n(C)c1=S	101393015	343723637	/nfs/dbraw/zinc/72/36/37/343723637.db2.gz	YVAXYYOVPMLUQW-UHFFFAOYSA-N	-1	0	172.213	-0.537	50	0		ABAARM
Cc1nc2[n-]cnn2c(=O)c1F	100482431	343717569	/nfs/dbraw/zinc/71/75/69/343717569.db2.gz	XFSCRIPOAQPYTK-UHFFFAOYSA-N	-1	0	168.131	-0.135	50	0		ABAARM
C/C(=C\C(=O)[O-])NC(N)=O	12998800	166049933	/nfs/dbraw/zinc/04/99/33/166049933.db2.gz	BNJZXYBPMYUTFO-NSCUHMNNSA-N	-1	0	144.130	-0.357	50	0		ABAARM
C/C(N)=C/C(=O)[O-]	100009045	166058176	/nfs/dbraw/zinc/05/81/76/166058176.db2.gz	UKVYVZLTGQVOPX-IHWYPQMZSA-N	-1	0	101.105	-0.067	50	0		ABAARM
C=C(NC(C)=O)C(=O)[O-]	1596730	166140607	/nfs/dbraw/zinc/14/06/07/166140607.db2.gz	UFDFFEMHDKXMBG-UHFFFAOYSA-N	-1	0	129.115	-0.279	50	0	in-vitro	ABAARM
C=CC(=O)NCCC(=O)[O-]	1565159	166153836	/nfs/dbraw/zinc/15/38/36/166153836.db2.gz	YVAQHFNMILVVNE-UHFFFAOYSA-N	-1	0	143.142	-0.237	50	0	in-vitro	ABAARM
C=CC(=O)NCC(=O)[O-]	1565157	166153911	/nfs/dbraw/zinc/15/39/11/166153911.db2.gz	LZCXCXDOGAEFQX-UHFFFAOYSA-N	-1	0	129.115	-0.627	50	0	endogenous,in-man	ABAARM
C=CC(=O)OCCCS(=O)(=O)[O-]	1607349	166159313	/nfs/dbraw/zinc/15/93/13/166159313.db2.gz	NYUTUWAFOUJLKI-UHFFFAOYSA-N	-1	0	194.208	-0.007	50	0		ABAARM
C=CS(=O)(=O)CC(=O)[O-]	138863264	166212030	/nfs/dbraw/zinc/21/20/30/166212030.db2.gz	KQHZEKKRIHMIBO-UHFFFAOYSA-N	-1	0	150.155	-0.371	50	0	in-vitro	ABAARM
CC(=O)c1c([O-])n(C)c(=O)n(C)c1=O	100221661	166236971	/nfs/dbraw/zinc/23/69/71/166236971.db2.gz	OWMWKCXXKFMEPC-UHFFFAOYSA-N	-1	0	198.178	-0.758	50	0	in-vitro	ABAARM
CC(=O)CC(=O)NCC(=O)[O-]	5196434	166238562	/nfs/dbraw/zinc/23/85/62/166238562.db2.gz	YFMZKFTUZNTQHV-UHFFFAOYSA-N	-1	0	159.141	-0.834	50	0		ABAARM
CC(=O)CC[C@H](NC(C)=O)C(=O)[O-]	2046481	166241320	/nfs/dbraw/zinc/24/13/20/166241320.db2.gz	ABRXMTHRFPDZJL-ZETCQYMHSA-N	-1	0	187.195	-0.055	50	0		ABAARM
CC(=O)CC[C@@H](NC(C)=O)C(=O)[O-]	1868377	166242014	/nfs/dbraw/zinc/24/20/14/166242014.db2.gz	ABRXMTHRFPDZJL-SSDOTTSWSA-N	-1	0	187.195	-0.055	50	0		ABAARM
CC(=O)CCn1[n-]c(=O)ccc1=O	12364099	166243021	/nfs/dbraw/zinc/24/30/21/166243021.db2.gz	XSZIAVBBNVOJRF-UHFFFAOYSA-N	-1	0	182.179	-0.484	50	0		ABAARM
CC(=O)CNC(=O)/C=C/C(=O)[O-]	70451367	166244461	/nfs/dbraw/zinc/24/44/61/166244461.db2.gz	CXPVMWWVQFGSPA-NSCUHMNNSA-N	-1	0	171.152	-0.668	50	0		ABAARM
CC(=O)N(C)CCC(=O)[O-]	153959	166251595	/nfs/dbraw/zinc/25/15/95/166251595.db2.gz	CUAUMKXJKVIJHG-UHFFFAOYSA-N	-1	0	145.158	-0.061	50	0	in-vitro	ABAARM
CC(=O)N(C)CC(=O)[O-]	12480427	166252528	/nfs/dbraw/zinc/25/25/28/166252528.db2.gz	SVXPSKKRNACRPB-UHFFFAOYSA-N	-1	0	131.131	-0.451	50	0	in-vitro	ABAARM
CC(=O)N1CC(C(=O)[O-])C1	19686066	166257228	/nfs/dbraw/zinc/25/72/28/166257228.db2.gz	YFWJZEMJJMOQAC-UHFFFAOYSA-N	-1	0	143.142	-0.451	50	0	in-vitro	ABAARM
CC(=O)N1CC[C@H]1C(=O)[O-]	34327660	166262905	/nfs/dbraw/zinc/26/29/05/166262905.db2.gz	KGMNLCHUEVFDHL-YFKPBYRVSA-N	-1	0	143.142	-0.308	50	0		ABAARM
CC(=O)N1CC[C@H](C(=O)[O-])C1	19686086	166263046	/nfs/dbraw/zinc/26/30/46/166263046.db2.gz	FEQQMBBBBFVNMN-LURJTMIESA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
CC(=O)N1CC[C@@H](C(=O)[O-])C1	19686084	166263059	/nfs/dbraw/zinc/26/30/59/166263059.db2.gz	FEQQMBBBBFVNMN-ZCFIWIBFSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
CC(=O)N1CCO[C@@H](C(=O)[O-])C1	44471196	166263206	/nfs/dbraw/zinc/26/32/06/166263206.db2.gz	ZRKDVLAKXLCMKC-ZCFIWIBFSA-N	-1	0	173.168	-0.682	50	0		ABAARM
CC(=O)N1CCOC[C@@H](C(=O)[O-])C1	72344449	166263217	/nfs/dbraw/zinc/26/32/17/166263217.db2.gz	KUJGQERQVWDXAC-ZETCQYMHSA-N	-1	0	187.195	-0.434	50	0		ABAARM
CC(=O)N1CCOC[C@H](C(=O)[O-])C1	72344448	166263509	/nfs/dbraw/zinc/26/35/09/166263509.db2.gz	KUJGQERQVWDXAC-SSDOTTSWSA-N	-1	0	187.195	-0.434	50	0		ABAARM
CC(=O)N1CCOC[C@@H]1C(=O)[O-]	83255046	166263995	/nfs/dbraw/zinc/26/39/95/166263995.db2.gz	RAWHLVROQDNZFY-ZCFIWIBFSA-N	-1	0	173.168	-0.682	50	0	in-vitro	ABAARM
CC(=O)N1CCO[C@H](C(=O)[O-])C1	44471193	166264007	/nfs/dbraw/zinc/26/40/07/166264007.db2.gz	ZRKDVLAKXLCMKC-LURJTMIESA-N	-1	0	173.168	-0.682	50	0		ABAARM
CC(=O)N1CCOC[C@H]1C(=O)[O-]	83255048	166264271	/nfs/dbraw/zinc/26/42/71/166264271.db2.gz	RAWHLVROQDNZFY-LURJTMIESA-N	-1	0	173.168	-0.682	50	0	in-vitro	ABAARM
CC(=O)N1CSC[C@H]1C(=O)[O-]	196207	166265772	/nfs/dbraw/zinc/26/57/72/166265772.db2.gz	WXTBYSIPOKXCPM-YFKPBYRVSA-N	-1	0	175.209	-0.008	50	0	biogenic,in-vitro	ABAARM
CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	4976243	166266809	/nfs/dbraw/zinc/26/68/09/166266809.db2.gz	BAPRUDZDYCKSOQ-NTSWFWBYSA-N	-1	0	173.168	-0.947	50	0	in-vitro	ABAARM
CC(=O)N1CSC[C@@H]1C(=O)[O-]	196209	166267124	/nfs/dbraw/zinc/26/71/24/166267124.db2.gz	WXTBYSIPOKXCPM-RXMQYKEDSA-N	-1	0	175.209	-0.008	50	0	biogenic,in-vitro	ABAARM
CC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	154540	166267263	/nfs/dbraw/zinc/26/72/63/166267263.db2.gz	BAPRUDZDYCKSOQ-RITPCOANSA-N	-1	0	173.168	-0.947	50	0	in-man	ABAARM
CC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	154538	166267424	/nfs/dbraw/zinc/26/74/24/166267424.db2.gz	BAPRUDZDYCKSOQ-WDSKDSINSA-N	-1	0	173.168	-0.947	50	0	in-man	ABAARM
CC(=O)N1CN(C(C)=O)C(=O)[N-]C1=O	5160100	166267467	/nfs/dbraw/zinc/26/74/67/166267467.db2.gz	LYPVKWMHGFMDPD-UHFFFAOYSA-N	-1	0	199.166	-0.516	50	0		ABAARM
CC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	567	166267607	/nfs/dbraw/zinc/26/76/07/166267607.db2.gz	BAPRUDZDYCKSOQ-PHDIDXHHSA-N	-1	0	173.168	-0.947	50	0	in-vitro	ABAARM
CC(=O)NC1(C(=O)[O-])CC1	13347772	166268504	/nfs/dbraw/zinc/26/85/04/166268504.db2.gz	UMSVVEDRQXFLLM-UHFFFAOYSA-N	-1	0	143.142	-0.260	50	0		ABAARM
CC(=O)NC1=N[C@@H](C(=O)[O-])CS1	4322110	166268544	/nfs/dbraw/zinc/26/85/44/166268544.db2.gz	NORZXAUEMHJPND-SCSAIBSYSA-N	-1	0	188.208	-0.322	50	0		ABAARM
CC(=O)NC1=N[C@H](C(=O)[O-])CS1	4322108	166269004	/nfs/dbraw/zinc/26/90/04/166269004.db2.gz	NORZXAUEMHJPND-BYPYZUCNSA-N	-1	0	188.208	-0.322	50	0		ABAARM
CC(=O)NC(C)(C)C(=O)[O-]	1664986	166269034	/nfs/dbraw/zinc/26/90/34/166269034.db2.gz	BSIWIVCJKKGHQY-UHFFFAOYSA-N	-1	0	145.158	-0.014	50	0	biogenic,in-vitro	ABAARM
CC(=O)NC(C)(NC(C)=O)C(=O)[O-]	399839	166270170	/nfs/dbraw/zinc/27/01/70/166270170.db2.gz	XSWWTBWNVZPJBQ-UHFFFAOYSA-N	-1	0	188.183	-0.941	50	0	in-vitro	ABAARM
CC(=O)NCC(=O)[O-]	1683660	166270756	/nfs/dbraw/zinc/27/07/56/166270756.db2.gz	OKJIRPAQVSHGFK-UHFFFAOYSA-N	-1	0	117.104	-0.793	50	0	endogenous,in-man	ABAARM
CC(=O)NCCC(=O)[O-]	399128	166272972	/nfs/dbraw/zinc/27/29/72/166272972.db2.gz	LJLLAWRMBZNPMO-UHFFFAOYSA-N	-1	0	131.131	-0.403	50	0	in-vitro	ABAARM
CC(=O)NCCCS(=O)(=O)[O-]	1554588	166273010	/nfs/dbraw/zinc/27/30/10/166273010.db2.gz	AFCGFAGUEYAMAO-UHFFFAOYSA-N	-1	0	181.213	-0.600	50	0	fda	ABAARM
CC(=O)NCCCC(=O)[O-]	1529559	166273355	/nfs/dbraw/zinc/27/33/55/166273355.db2.gz	UZTFMUBKZQVKLK-UHFFFAOYSA-N	-1	0	145.158	-0.013	50	0	endogenous,in-man	ABAARM
CC(=O)NCCOCC(=O)[O-]	82215776	166274566	/nfs/dbraw/zinc/27/45/66/166274566.db2.gz	BLFNGWLVKATGEE-UHFFFAOYSA-N	-1	0	161.157	-0.776	50	0		ABAARM
CC(=O)N[C@@H](C)C(=O)[O-]	114134	166276764	/nfs/dbraw/zinc/27/67/64/166276764.db2.gz	KTHDTJVBEPMMGL-VKHMYHEASA-N	-1	0	131.131	-0.404	50	0	endogenous,in-man	ABAARM
CC(=O)N[C@@H](C)CC(=O)[O-]	19092047	166278451	/nfs/dbraw/zinc/27/84/51/166278451.db2.gz	GONZZHIQIZBCNK-BYPYZUCNSA-N	-1	0	145.158	-0.014	50	0	in-vitro	ABAARM
CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	19334332	166282082	/nfs/dbraw/zinc/28/20/82/166282082.db2.gz	KBOJOGQFRVVWBH-SSDOTTSWSA-N	-1	0	197.194	-0.459	50	0	endogenous,in-man	ABAARM
CC(=O)N[C@H](C)CC(=O)[O-]	19092050	166282455	/nfs/dbraw/zinc/28/24/55/166282455.db2.gz	GONZZHIQIZBCNK-SCSAIBSYSA-N	-1	0	145.158	-0.014	50	0	in-vitro	ABAARM
CC(=O)N[C@H](C)C(=O)[O-]	114138	166282728	/nfs/dbraw/zinc/28/27/28/166282728.db2.gz	KTHDTJVBEPMMGL-GSVOUGTGSA-N	-1	0	131.131	-0.404	50	0	endogenous,in-vivo	ABAARM
CC(=O)Nc1n[nH]c(CC(=O)[O-])n1	6857079	166286685	/nfs/dbraw/zinc/28/66/85/166286685.db2.gz	JLZNHGWFLBIENS-UHFFFAOYSA-N	-1	0	184.155	-0.610	50	0	in-vitro	ABAARM
CC(=O)Nc1nonc1C(=O)[O-]	1072664	166286810	/nfs/dbraw/zinc/28/68/10/166286810.db2.gz	SFFOZUNRRFANMP-UHFFFAOYSA-N	-1	0	171.112	-0.274	50	0	in-vitro	ABAARM
CC(=O)Nc1nc(C(=O)[O-])n[nH]1	6857077	166287014	/nfs/dbraw/zinc/28/70/14/166287014.db2.gz	PHESXJZMXVQJEJ-UHFFFAOYSA-N	-1	0	170.128	-0.539	50	0		ABAARM
CC(=O)c1c(C)nn(C(C)=O)c1[O-]	100125205	166300717	/nfs/dbraw/zinc/30/07/17/166300717.db2.gz	MYUDXBXLUNRVRM-SSDOTTSWSA-N	-1	0	182.179	-0.044	50	0	in-vitro	ABAARM
CC(=O)c1c(C)nn(C(C)=O)c1[O-]	100125203	166308101	/nfs/dbraw/zinc/30/81/01/166308101.db2.gz	MYUDXBXLUNRVRM-ZETCQYMHSA-N	-1	0	182.179	-0.044	50	0	in-vitro	ABAARM
CC(=O)c1c([O-])[nH]c(=O)sc1=O	14987807	166313774	/nfs/dbraw/zinc/31/37/74/166313774.db2.gz	BTGXKSQIUUCGTQ-UHFFFAOYSA-N	-1	0	187.176	-0.295	50	0		ABAARM
CC(=O)c1c([O-])[nH]c(=O)[nH]c1=O	1255777	166317177	/nfs/dbraw/zinc/31/71/77/166317177.db2.gz	YLOWAZAFHURGIN-UHFFFAOYSA-N	-1	0	170.124	-0.616	50	0		ABAARM
CC(=O)c1cn(CC(=O)[O-])nn1	82401650	166330435	/nfs/dbraw/zinc/33/04/35/166330435.db2.gz	OBZRUKCCCCPIRA-UHFFFAOYSA-N	-1	0	169.140	-0.435	50	0		ABAARM
CC(C)(C(=O)[O-])S(C)(=O)=O	3611108	166340543	/nfs/dbraw/zinc/34/05/43/166340543.db2.gz	LVWJRYVSTKPXMQ-UHFFFAOYSA-N	-1	0	166.198	-0.106	50	0	in-vitro	ABAARM
CC(C)(C(=O)[O-])n1cnnn1	6677769	166342843	/nfs/dbraw/zinc/34/28/43/166342843.db2.gz	JEKIHOYITFILHU-UHFFFAOYSA-N	-1	0	156.145	-0.507	50	0		ABAARM
CC(C)(C(N)=O)C(=O)[O-]	21985707	166343011	/nfs/dbraw/zinc/34/30/11/166343011.db2.gz	VTULMVFTYNCYTA-UHFFFAOYSA-N	-1	0	131.131	-0.418	50	0	in-vitro	ABAARM
CC(C)(C)NC(=O)C(=O)[O-]	4312753	166359788	/nfs/dbraw/zinc/35/97/88/166359788.db2.gz	BPCATNGVUSFCNY-UHFFFAOYSA-N	-1	0	145.158	-0.014	50	0	in-vitro	ABAARM
CC(C)(C)NS(=O)(=O)CC(=O)[O-]	20244704	166364653	/nfs/dbraw/zinc/36/46/53/166364653.db2.gz	HGLIKBNCPVOVKP-UHFFFAOYSA-N	-1	0	195.240	-0.211	50	0		ABAARM
CC(C)(C)OC(=O)N[C@@H](O)C(=O)[O-]	39091151	166370695	/nfs/dbraw/zinc/37/06/95/166370695.db2.gz	IJGAMYCKTKUVDY-BYPYZUCNSA-N	-1	0	191.183	-0.086	50	0		ABAARM
CC(C)(C)OC(=O)N[C@H](O)C(=O)[O-]	39091150	166371483	/nfs/dbraw/zinc/37/14/83/166371483.db2.gz	IJGAMYCKTKUVDY-SCSAIBSYSA-N	-1	0	191.183	-0.086	50	0		ABAARM
CC(C)(CO)C(=O)C(=O)[O-]	1532800	166396534	/nfs/dbraw/zinc/39/65/34/166396534.db2.gz	PKVVTUWHANFMQC-UHFFFAOYSA-N	-1	0	146.142	-0.341	50	0	in-vivo,metabolite	ABAARM
CC(C)(CS(N)(=O)=O)C(=O)[O-]	71495055	166399471	/nfs/dbraw/zinc/39/94/71/166399471.db2.gz	MPMGPQPSBRWURR-UHFFFAOYSA-N	-1	0	181.213	-0.614	50	0		ABAARM
CC(C)NC(=O)C(=O)[O-]	4312755	166527573	/nfs/dbraw/zinc/52/75/73/166527573.db2.gz	KBMFHCMLHQGQEB-UHFFFAOYSA-N	-1	0	131.131	-0.404	50	0	in-vitro	ABAARM
CC(C)NC(=O)NCC(=O)[O-]	19978091	166532774	/nfs/dbraw/zinc/53/27/74/166532774.db2.gz	JZQUNHVVWROPDZ-UHFFFAOYSA-N	-1	0	160.173	-0.221	50	0		ABAARM
CC(C)Nc1nc(N)nc(=O)[n-]1	13542453	166553222	/nfs/dbraw/zinc/55/32/22/166553222.db2.gz	GCKLGRUZDXSATG-UHFFFAOYSA-N	-1	0	169.188	-0.020	50	0	in-vitro	ABAARM
CC(C)[C@@H](C(=O)[O-])n1cnnn1	32500132	166568708	/nfs/dbraw/zinc/56/87/08/166568708.db2.gz	IUNVOZGHQBIRHE-YFKPBYRVSA-N	-1	0	170.172	-0.045	50	0		ABAARM
CC(C)[C@@H](NS(C)(=O)=O)C(=O)[O-]	11889968	166581797	/nfs/dbraw/zinc/58/17/97/166581797.db2.gz	AKFZJYZYVABSGC-RXMQYKEDSA-N	-1	0	195.240	-0.355	50	0	in-vitro	ABAARM
CC(C)[C@@H](ON)C(=O)[O-]	1848602	166583286	/nfs/dbraw/zinc/58/32/86/166583286.db2.gz	YOZLTTADSLAKPE-SCSAIBSYSA-N	-1	0	133.147	-0.014	50	0	in-vitro	ABAARM
CC(C)[C@](O)(CC(=O)[O-])C(N)=O	5285137	166621941	/nfs/dbraw/zinc/62/19/41/166621941.db2.gz	AUHDCMCBPHPEBZ-SSDOTTSWSA-N	-1	0	175.184	-0.667	50	0		ABAARM
CC1(C)NC(=O)C[C@@H]1C(=O)[O-]	82845841	166693736	/nfs/dbraw/zinc/69/37/36/166693736.db2.gz	FMJFVLZWISHVOE-SCSAIBSYSA-N	-1	0	157.169	-0.014	50	0		ABAARM
CC1(C)OC[C@H]([C@@H](O)C(=O)[O-])O1	4521620	166696224	/nfs/dbraw/zinc/69/62/24/166696224.db2.gz	QJOVXYPGARVTQY-RFZPGFLSSA-N	-1	0	176.168	-0.417	50	0		ABAARM
CCC(CO)(CO)C(=O)[O-]	403181	166800575	/nfs/dbraw/zinc/80/05/75/166800575.db2.gz	JVYDLYGCSIHCMR-UHFFFAOYSA-N	-1	0	148.158	-0.548	50	0	in-vitro	ABAARM
CCCCS(=O)(=O)NCC(=O)[O-]	11888656	166912611	/nfs/dbraw/zinc/91/26/11/166912611.db2.gz	UCEPGUXQDBYFJF-UHFFFAOYSA-N	-1	0	195.240	-0.210	50	0	in-vitro	ABAARM
CCCNc1nc(=O)cn[n-]1	5009506	167008896	/nfs/dbraw/zinc/00/88/96/167008896.db2.gz	QGAABOOLDFKOCG-UHFFFAOYSA-N	-1	0	154.173	-0.013	50	0		ABAARM
CCCS(=O)(=O)N[C@@H](C)C(=O)[O-]	4218438	167020693	/nfs/dbraw/zinc/02/06/93/167020693.db2.gz	PQNOYDHNDOXIJG-YFKPBYRVSA-N	-1	0	195.240	-0.211	50	0	in-vitro	ABAARM
CCCS(=O)(=O)CC(=O)[O-]	19423057	167020748	/nfs/dbraw/zinc/02/07/48/167020748.db2.gz	JYLZNLNPDIOMOV-UHFFFAOYSA-N	-1	0	166.198	-0.104	50	0	in-vitro	ABAARM
CCCS(=O)(=O)c1nnc(N)[n-]1	8015633	167021390	/nfs/dbraw/zinc/02/13/90/167021390.db2.gz	YHRZNUHIIXKQFC-UHFFFAOYSA-N	-1	0	190.228	-0.429	50	0		ABAARM
CCCS(=O)(=O)N[C@H](C)C(=O)[O-]	4218439	167022697	/nfs/dbraw/zinc/02/26/97/167022697.db2.gz	PQNOYDHNDOXIJG-RXMQYKEDSA-N	-1	0	195.240	-0.211	50	0	in-vitro	ABAARM
CCC[C@@H](C(=O)[O-])S(N)(=O)=O	141670455	167026828	/nfs/dbraw/zinc/02/68/28/167026828.db2.gz	WBJIIDOMBNFSDV-BYPYZUCNSA-N	-1	0	181.213	-0.472	50	0	in-vitro	ABAARM
CCC[C@@H](NC(N)=O)C(=O)[O-]	5561003	167047759	/nfs/dbraw/zinc/04/77/59/167047759.db2.gz	GMSQPJHLLWRMCW-SCSAIBSYSA-N	-1	0	160.173	-0.092	50	0	in-vitro	ABAARM
CCC[C@@H](NC=O)C(=O)[O-]	30836324	167047807	/nfs/dbraw/zinc/04/78/07/167047807.db2.gz	SPPVMYHDPUFDCA-RXMQYKEDSA-N	-1	0	145.158	-0.014	50	0		ABAARM
CCC[C@H](C(=O)[O-])S(N)(=O)=O	141670634	167062815	/nfs/dbraw/zinc/06/28/15/167062815.db2.gz	WBJIIDOMBNFSDV-SCSAIBSYSA-N	-1	0	181.213	-0.472	50	0	in-vitro	ABAARM
CCC[C@H](NC(N)=O)C(=O)[O-]	1727758	167081564	/nfs/dbraw/zinc/08/15/64/167081564.db2.gz	GMSQPJHLLWRMCW-BYPYZUCNSA-N	-1	0	160.173	-0.092	50	0	in-vitro	ABAARM
CCC[C@H](NC=O)C(=O)[O-]	30836326	167084829	/nfs/dbraw/zinc/08/48/29/167084829.db2.gz	SPPVMYHDPUFDCA-YFKPBYRVSA-N	-1	0	145.158	-0.014	50	0		ABAARM
CCCc1cc(=O)n2[n-]c(N)nc2n1	100148219	167101911	/nfs/dbraw/zinc/10/19/11/167101911.db2.gz	GBPHKZAUMLUTOP-UHFFFAOYSA-N	-1	0	193.210	-0.048	50	0	in-vitro	ABAARM
CCCn1c([O-])cc(=O)[nH]c1=O	5346174	167119776	/nfs/dbraw/zinc/11/97/76/167119776.db2.gz	FVIRNRYMFXUNFY-UHFFFAOYSA-N	-1	0	170.168	-0.348	50	0		ABAARM
CCN(CC)C(=O)COCC(=O)[O-]	4690092	167159821	/nfs/dbraw/zinc/15/98/21/167159821.db2.gz	LTUNSTDSGDERDY-UHFFFAOYSA-N	-1	0	189.211	-0.044	50	0		ABAARM
CCN(CC)C(=O)C(=O)[O-]	6757672	167160495	/nfs/dbraw/zinc/16/04/95/167160495.db2.gz	DCGDRZCGQSDERQ-UHFFFAOYSA-N	-1	0	145.158	-0.061	50	0		ABAARM
CCN(CC)S(=O)(=O)CC(=O)[O-]	20244702	167171402	/nfs/dbraw/zinc/17/14/02/167171402.db2.gz	JUQFLZWEOLQRQO-UHFFFAOYSA-N	-1	0	195.240	-0.257	50	0	in-vitro	ABAARM
CCN1C(=O)[N-]C(=O)C1=O	6496934	167198384	/nfs/dbraw/zinc/19/83/84/167198384.db2.gz	VIGJKMRHILAFFC-UHFFFAOYSA-N	-1	0	142.114	-0.915	50	0		ABAARM
CCN1CCNC(=O)[C@@H]1CC(=O)[O-]	8844656	167214371	/nfs/dbraw/zinc/21/43/71/167214371.db2.gz	ABYNBFSWYQFXRA-LURJTMIESA-N	-1	0	186.211	-0.719	50	0		ABAARM
CCN1CCNC(=O)[C@H]1CC(=O)[O-]	8844657	167215095	/nfs/dbraw/zinc/21/50/95/167215095.db2.gz	ABYNBFSWYQFXRA-ZCFIWIBFSA-N	-1	0	186.211	-0.719	50	0		ABAARM
CCN1CCOC[C@H]1C(=O)[O-]	83875669	167217999	/nfs/dbraw/zinc/21/79/99/167217999.db2.gz	UIZGNXXVSZWKIJ-LURJTMIESA-N	-1	0	159.185	-0.208	50	0	in-vitro	ABAARM
CCN1CCOC[C@@H]1C(=O)[O-]	83875665	167219454	/nfs/dbraw/zinc/21/94/54/167219454.db2.gz	UIZGNXXVSZWKIJ-ZCFIWIBFSA-N	-1	0	159.185	-0.208	50	0	in-vitro	ABAARM
CCN1C[C@@H](C(=O)[O-])CC1=O	4235120	167224252	/nfs/dbraw/zinc/22/42/52/167224252.db2.gz	BNPUQHZYYWBHSW-YFKPBYRVSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
CCN1C[C@H](C(=O)[O-])CC1=O	4235119	167229481	/nfs/dbraw/zinc/22/94/81/167229481.db2.gz	BNPUQHZYYWBHSW-RXMQYKEDSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
CCNC(=O)CC(=O)[O-]	20205189	167232555	/nfs/dbraw/zinc/23/25/55/167232555.db2.gz	USHWNTZTUAQDFH-UHFFFAOYSA-N	-1	0	131.131	-0.403	50	0		ABAARM
CCNC(=O)C(=O)[O-]	20204737	167232779	/nfs/dbraw/zinc/23/27/79/167232779.db2.gz	DXRIITVFSTUKPW-UHFFFAOYSA-N	-1	0	117.104	-0.793	50	0		ABAARM
CCNC(=O)/C=C/C(=O)[O-]	1598258	167233440	/nfs/dbraw/zinc/23/34/40/167233440.db2.gz	HBQGCOWNLUOCBU-ONEGZZNKSA-N	-1	0	143.142	-0.237	50	0		ABAARM
CCNC(=O)/C=C\C(=O)[O-]	100025276	167233616	/nfs/dbraw/zinc/23/36/16/167233616.db2.gz	HBQGCOWNLUOCBU-ARJAWSKDSA-N	-1	0	143.142	-0.237	50	0		ABAARM
CCNC(=O)CCC(=O)[O-]	5471987	167235610	/nfs/dbraw/zinc/23/56/10/167235610.db2.gz	HVMGZVKGWSZOFR-UHFFFAOYSA-N	-1	0	145.158	-0.013	50	0	in-vitro	ABAARM
CCNC(=O)COCC(=O)[O-]	41042251	167237894	/nfs/dbraw/zinc/23/78/94/167237894.db2.gz	BYNDEEWVACGODT-UHFFFAOYSA-N	-1	0	161.157	-0.776	50	0		ABAARM
CCNC(=O)c1cc(C(=O)[O-])n(C)n1	95098572	167252297	/nfs/dbraw/zinc/25/22/97/167252297.db2.gz	VEMBHUNAZCSVPV-UHFFFAOYSA-N	-1	0	197.194	-0.132	50	0		ABAARM
CCNC(=O)c1cc(C(=O)[O-])nn1C	12396103	167253956	/nfs/dbraw/zinc/25/39/56/167253956.db2.gz	NKRMCZZWXIQIDD-UHFFFAOYSA-N	-1	0	197.194	-0.132	50	0		ABAARM
CCNC(=S)NCC(=O)[O-]	39058301	167255487	/nfs/dbraw/zinc/25/54/87/167255487.db2.gz	NDFJHOSKGQKOIN-UHFFFAOYSA-N	-1	0	162.214	-0.445	50	0		ABAARM
CCNS(=O)(=O)CC(=O)[O-]	20244754	167279867	/nfs/dbraw/zinc/27/98/67/167279867.db2.gz	ZUTJQXSCGYUTPC-UHFFFAOYSA-N	-1	0	167.186	-0.990	50	0	in-vitro	ABAARM
CCNS(=O)(=O)[O-]	4722958	167280045	/nfs/dbraw/zinc/28/00/45/167280045.db2.gz	SIVVHUQWDOGLJN-UHFFFAOYSA-N	-1	0	125.149	-0.601	50	0	in-vitro	ABAARM
CCNc1nc(N)nc(=O)[n-]1	13542454	167313194	/nfs/dbraw/zinc/31/31/94/167313194.db2.gz	XRVCXZWINJOORX-UHFFFAOYSA-N	-1	0	155.161	-0.821	50	0	in-vitro	ABAARM
CCOC(=O)C(=O)[C@@H](C)C(=O)[O-]	75564065	167320592	/nfs/dbraw/zinc/32/05/92/167320592.db2.gz	BZTRMWUUTSIHMZ-SCSAIBSYSA-N	-1	0	174.152	-0.161	50	0		ABAARM
CCOC(=O)C(=O)[O-]	1693437	167321303	/nfs/dbraw/zinc/32/13/03/167321303.db2.gz	JRMAQQQTXDJDNC-UHFFFAOYSA-N	-1	0	118.088	-0.366	50	0	in-vitro	ABAARM
CCOC(=O)C(=O)[C@H](C)C(=O)[O-]	75564069	167322964	/nfs/dbraw/zinc/32/29/64/167322964.db2.gz	BZTRMWUUTSIHMZ-BYPYZUCNSA-N	-1	0	174.152	-0.161	50	0		ABAARM
CCOC(=O)c1cc(=O)[nH][n-]1	100003561	167328003	/nfs/dbraw/zinc/32/80/03/167328003.db2.gz	KNWNWWDKWKYUBB-UHFFFAOYSA-N	-1	0	156.141	-0.575	50	0	in-vitro	ABAARM
CCOC(=O)CS(=O)(=O)[O-]	21984161	167335804	/nfs/dbraw/zinc/33/58/04/167335804.db2.gz	YVPPWLBQPPBIGX-UHFFFAOYSA-N	-1	0	168.170	-0.563	50	0		ABAARM
CCOC(=O)Cn1cc[n-]c(=O)c1=O	26894064	167339862	/nfs/dbraw/zinc/33/98/62/167339862.db2.gz	YQIWYZDBGDASKD-UHFFFAOYSA-N	-1	0	198.178	-0.900	50	0	in-vitro	ABAARM
CCOC(=O)Cn1cc(C(=O)[O-])nn1	22995891	167339974	/nfs/dbraw/zinc/33/99/74/167339974.db2.gz	RNYAMVYVWUVUFO-UHFFFAOYSA-N	-1	0	199.166	-0.461	50	0	in-vitro	ABAARM
CCOC(=O)NCC(=O)[O-]	4887178	167341710	/nfs/dbraw/zinc/34/17/10/167341710.db2.gz	RTVSUZHDJGUDGX-UHFFFAOYSA-N	-1	0	147.130	-0.183	50	0	in-vitro	ABAARM
CCOC(=O)[C@@H](F)C(=O)[O-]	39616766	167347746	/nfs/dbraw/zinc/34/77/46/167347746.db2.gz	MBHUWFBTQONAMA-VKHMYHEASA-N	-1	0	150.105	-0.028	50	0	in-vitro	ABAARM
CCOC(=O)[C@@H](C)S(=O)(=O)[O-]	3075435	167349551	/nfs/dbraw/zinc/34/95/51/167349551.db2.gz	UMCNPUBGDLSUEW-SCSAIBSYSA-N	-1	0	182.197	-0.174	50	0		ABAARM
CCOC(=O)[C@@H](NC(C)=O)C(=O)[O-]	2171894	167351243	/nfs/dbraw/zinc/35/12/43/167351243.db2.gz	OQUXDKMVCGSMPI-YFKPBYRVSA-N	-1	0	189.167	-0.861	50	0	in-vitro	ABAARM
CCOC(=O)[C@@H]1COCC1=O	85223873	167353784	/nfs/dbraw/zinc/35/37/84/167353784.db2.gz	BNXOKRMYIMMSKY-RXMQYKEDSA-N	-1	0	158.153	-0.235	50	0	in-vitro	ABAARM
CCOC(=O)[C@H](C)S(=O)(=O)[O-]	1711565	167358325	/nfs/dbraw/zinc/35/83/25/167358325.db2.gz	UMCNPUBGDLSUEW-BYPYZUCNSA-N	-1	0	182.197	-0.174	50	0		ABAARM
CCOC(=O)[C@H](F)C(=O)[O-]	39616765	167359405	/nfs/dbraw/zinc/35/94/05/167359405.db2.gz	MBHUWFBTQONAMA-GSVOUGTGSA-N	-1	0	150.105	-0.028	50	0	in-vitro	ABAARM
CCOC(=O)[C@H](NC(C)=O)C(=O)[O-]	2171892	167361303	/nfs/dbraw/zinc/36/13/03/167361303.db2.gz	OQUXDKMVCGSMPI-RXMQYKEDSA-N	-1	0	189.167	-0.861	50	0	in-vitro	ABAARM
CCOC(=O)[C@H]1O[C@@H]1C(=O)[O-]	14618976	167362730	/nfs/dbraw/zinc/36/27/30/167362730.db2.gz	MWMZDXCRDIBPCO-IMJSIDKUSA-N	-1	0	160.125	-0.599	50	0	in-vitro	ABAARM
CCOC(=O)c1c[n-][nH]c1=O	1587338	167366439	/nfs/dbraw/zinc/36/64/39/167366439.db2.gz	PJFXDPZWCVXNQZ-UHFFFAOYSA-N	-1	0	156.141	-0.120	50	0	in-vitro	ABAARM
CCOC(=O)c1cn([O-])nn1	32603166	167370989	/nfs/dbraw/zinc/37/09/89/167370989.db2.gz	FIRHQRGFVOSDDY-UHFFFAOYSA-N	-1	0	157.129	-0.308	50	0	in-vitro	ABAARM
CCOC(=O)c1n[n-]c(O)cc1=O	79058096	167376424	/nfs/dbraw/zinc/37/64/24/167376424.db2.gz	QHSUCVJSGHLDIA-UHFFFAOYSA-N	-1	0	184.151	-0.348	50	0		ABAARM
CCOC(=O)n1nn[n-]c1=S	44154592	167378075	/nfs/dbraw/zinc/37/80/75/167378075.db2.gz	ZNIBYAGJDPDSLQ-UHFFFAOYSA-N	-1	0	174.185	-0.034	50	0		ABAARM
CCOC(=O)c1nc(=O)o[n-]1	72271637	167378250	/nfs/dbraw/zinc/37/82/50/167378250.db2.gz	WAXXIDGUJFFVEJ-UHFFFAOYSA-N	-1	0	158.113	-0.048	50	0	in-vitro	ABAARM
CCOC[N-]c1nonc1C(N)=O	2289117	167393617	/nfs/dbraw/zinc/39/36/17/167393617.db2.gz	FGWSJMKNPJUOFA-UHFFFAOYSA-N	-1	0	186.171	-0.426	50	0		ABAARM
CCO[N-]C(=O)C1=NN(C)C(=O)CC1	40017412	167399809	/nfs/dbraw/zinc/39/98/09/167399809.db2.gz	TUAKGMATUKHMJZ-UHFFFAOYSA-N	-1	0	199.210	-0.338	50	0		ABAARM
CCOS(=O)(=O)[O-]	3875386	167401838	/nfs/dbraw/zinc/40/18/38/167401838.db2.gz	KIWBPDUYBMNFTB-UHFFFAOYSA-N	-1	0	126.133	-0.174	50	0	endogenous,in-man	ABAARM
CCS(=O)(=O)N[C@H](C)C(=O)[O-]	11888990	167431293	/nfs/dbraw/zinc/43/12/93/167431293.db2.gz	GAUFCGISNUXEDT-SCSAIBSYSA-N	-1	0	181.213	-0.601	50	0		ABAARM
CCS(=O)(=O)N1CC(C(=O)[O-])C1	43830507	167431297	/nfs/dbraw/zinc/43/12/97/167431297.db2.gz	GSAXUQYIQDBQMC-UHFFFAOYSA-N	-1	0	193.224	-0.648	50	0	in-vitro	ABAARM
CCS(=O)(=O)CCC(=O)[O-]	19476040	167433321	/nfs/dbraw/zinc/43/33/21/167433321.db2.gz	JAHSNQRETVXCRC-UHFFFAOYSA-N	-1	0	166.198	-0.104	50	0	in-vitro	ABAARM
CCS(=O)(=O)[C@H](C)C(=O)[O-]	19092836	167434132	/nfs/dbraw/zinc/43/41/32/167434132.db2.gz	XJHWXYSBAFKSCW-SCSAIBSYSA-N	-1	0	166.198	-0.106	50	0	in-vitro	ABAARM
CCSc1n[nH]c(=O)[n-]c1=O	19301484	167441506	/nfs/dbraw/zinc/44/15/06/167441506.db2.gz	NRJLCHRSAXHFQX-UHFFFAOYSA-N	-1	0	173.197	-0.430	50	0		ABAARM
CC[C@@H](C(=O)[O-])N1C(=O)CCC1=O	35186572	167447739	/nfs/dbraw/zinc/44/77/39/167447739.db2.gz	ZDNGLXCKYXBSRI-YFKPBYRVSA-N	-1	0	185.179	-0.001	50	0		ABAARM
CC[C@@H](C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	3200681	167516969	/nfs/dbraw/zinc/51/69/69/167516969.db2.gz	JPMICTZIAZZHCD-CRCLSJGQSA-N	-1	0	175.184	-0.101	50	0		ABAARM
CC[C@@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	3200678	167517731	/nfs/dbraw/zinc/51/77/31/167517731.db2.gz	JPMICTZIAZZHCD-WHFBIAKZSA-N	-1	0	175.184	-0.101	50	0		ABAARM
CC[C@@H](NC(C)=O)C(=O)[O-]	4760978	167532116	/nfs/dbraw/zinc/53/21/16/167532116.db2.gz	WZVZUKROCHDMDT-RXMQYKEDSA-N	-1	0	145.158	-0.014	50	0	in-vitro	ABAARM
CC[C@@H](NC(N)=O)C(=O)[O-]	402800	167532958	/nfs/dbraw/zinc/53/29/58/167532958.db2.gz	YZKPZSDKMUSSHE-GSVOUGTGSA-N	-1	0	146.146	-0.482	50	0	in-vitro	ABAARM
CC[C@H](C)NC(=O)C(=O)[O-]	19092241	167611296	/nfs/dbraw/zinc/61/12/96/167611296.db2.gz	VARKFMHUVKZOHE-BYPYZUCNSA-N	-1	0	145.158	-0.014	50	0	in-vitro	ABAARM
CC[C@H](NC(N)=O)C(=O)[O-]	402799	167662387	/nfs/dbraw/zinc/66/23/87/167662387.db2.gz	YZKPZSDKMUSSHE-VKHMYHEASA-N	-1	0	146.146	-0.482	50	0	in-vitro	ABAARM
CC[C@H](NC(C)=O)C(=O)[O-]	4760975	167662390	/nfs/dbraw/zinc/66/23/90/167662390.db2.gz	WZVZUKROCHDMDT-YFKPBYRVSA-N	-1	0	145.158	-0.014	50	0	in-vitro	ABAARM
CC[C@](C)(O)[C@@H](O)C(=O)[O-]	901928	167704563	/nfs/dbraw/zinc/70/45/63/167704563.db2.gz	PDGXJDXVGMHUIR-NJGYIYPDSA-N	-1	0	148.158	-0.407	50	0	in-vitro	ABAARM
CC[C@]1(C(=O)[O-])CCNC1=O	83268970	167708276	/nfs/dbraw/zinc/70/82/76/167708276.db2.gz	BZOZZHITPNLXLM-ZETCQYMHSA-N	-1	0	157.169	-0.013	50	0	in-vitro	ABAARM
CCn1cc(CC(=O)[O-])nn1	83962593	167800772	/nfs/dbraw/zinc/80/07/72/167800772.db2.gz	CFZJGPHYYVSSKR-UHFFFAOYSA-N	-1	0	155.157	-0.075	50	0		ABAARM
CCn1nn[n-]c1=S	6880576	167812004	/nfs/dbraw/zinc/81/20/04/167812004.db2.gz	JLQLTELAOKOFBV-UHFFFAOYSA-N	-1	0	130.176	-0.018	50	0	in-vitro	ABAARM
CN(C)C(=O)COCC(=O)[O-]	12629316	167821103	/nfs/dbraw/zinc/82/11/03/167821103.db2.gz	VYWKDPDSVACTBN-UHFFFAOYSA-N	-1	0	161.157	-0.824	50	0		ABAARM
CN(C)C(=O)NCCC(=O)[O-]	20205764	167824167	/nfs/dbraw/zinc/82/41/67/167824167.db2.gz	BFCMGPUIMKKVQD-UHFFFAOYSA-N	-1	0	160.173	-0.268	50	0		ABAARM
CN(C)C(=O)NCC(=O)[O-]	19092932	167824651	/nfs/dbraw/zinc/82/46/51/167824651.db2.gz	NIOSHQZHBSRBRU-UHFFFAOYSA-N	-1	0	146.146	-0.658	50	0	in-vitro	ABAARM
CN(C)C(=O)Cn1cc(C(=O)[O-])nn1	36379874	167825281	/nfs/dbraw/zinc/82/52/81/167825281.db2.gz	KPQKNPZQTZXPIY-UHFFFAOYSA-N	-1	0	198.182	-0.936	50	0	in-vitro	ABAARM
CN(C)C(=O)c1nccnc1C(=O)[O-]	104768015	167828949	/nfs/dbraw/zinc/82/89/49/167828949.db2.gz	WIMYFRJMBUNHJX-UHFFFAOYSA-N	-1	0	195.178	-0.123	50	0		ABAARM
CN(C)S(=O)(=O)CCC(=O)[O-]	20245205	167848682	/nfs/dbraw/zinc/84/86/82/167848682.db2.gz	XFRUNZANVRBDAP-UHFFFAOYSA-N	-1	0	181.213	-0.648	50	0	in-vitro	ABAARM
CN(CC(=O)[O-])c1ncc(C=O)cn1	8731046	167867083	/nfs/dbraw/zinc/86/70/83/167867083.db2.gz	VSXMBPJXDSWBFQ-UHFFFAOYSA-N	-1	0	195.178	-0.190	50	0	in-vitro	ABAARM
CN(CCC(=O)[O-])S(C)(=O)=O	32007517	167874181	/nfs/dbraw/zinc/87/41/81/167874181.db2.gz	VEJPQJKBENJNFK-UHFFFAOYSA-N	-1	0	181.213	-0.648	50	0	in-vitro	ABAARM
CN1C(=O)C[C@@H](C(=O)[O-])NC1=O	20446161	167895750	/nfs/dbraw/zinc/89/57/50/167895750.db2.gz	GWHDGNNXTNENIF-VKHMYHEASA-N	-1	0	172.140	-0.989	50	0		ABAARM
CN1C(=O)[C@H](CC(=O)[O-])N(C)C1=O	4312748	167897956	/nfs/dbraw/zinc/89/79/56/167897956.db2.gz	QFSPGSOZBQHXNU-BYPYZUCNSA-N	-1	0	186.167	-0.647	50	0	in-vitro	ABAARM
CN1C(=O)OC[C@H]1C(=O)[O-]	83253822	167898329	/nfs/dbraw/zinc/89/83/29/167898329.db2.gz	BFXOZXAVSIVJKJ-VKHMYHEASA-N	-1	0	145.114	-0.478	50	0	in-vitro	ABAARM
CN1C=CN(CC(=O)[O-])C1	90469832	167899666	/nfs/dbraw/zinc/89/96/66/167899666.db2.gz	WICWEYHSADNZSA-UHFFFAOYSA-N	-1	0	142.158	-0.253	50	0	in-vitro	ABAARM
CN1CCN(CC(=O)[O-])C1=O	52885486	167915747	/nfs/dbraw/zinc/91/57/47/167915747.db2.gz	KKNMJKWRSCHLGL-UHFFFAOYSA-N	-1	0	158.157	-0.562	50	0	in-vitro	ABAARM
CN1CC[C@H](C(=O)[O-])CC1=O	20281327	167927470	/nfs/dbraw/zinc/92/74/70/167927470.db2.gz	FQRTVGXATBBMPJ-YFKPBYRVSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
CN1C[C@@H](C(=O)[O-])CC1=O	3643329	167938946	/nfs/dbraw/zinc/93/89/46/167938946.db2.gz	YHDZDIPQCVCIJS-BYPYZUCNSA-N	-1	0	143.142	-0.451	50	0	in-vitro	ABAARM
CN1C[C@@H](C(=O)[O-])CCC1=O	12396576	167941289	/nfs/dbraw/zinc/94/12/89/167941289.db2.gz	FMLCUICPLLRLEU-YFKPBYRVSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
CNC(=O)/C=C/C(=O)[O-]	1590006	167949211	/nfs/dbraw/zinc/94/92/11/167949211.db2.gz	DFQUBYCHLQAFOW-NSCUHMNNSA-N	-1	0	129.115	-0.627	50	0		ABAARM
CNC(=O)/C=C\C(=O)[O-]	100009998	167949353	/nfs/dbraw/zinc/94/93/53/167949353.db2.gz	DFQUBYCHLQAFOW-IHWYPQMZSA-N	-1	0	129.115	-0.627	50	0	in-vitro	ABAARM
CNC(=O)CCC(=O)[O-]	409891	167951588	/nfs/dbraw/zinc/95/15/88/167951588.db2.gz	RGWXLLFCRBVSBL-UHFFFAOYSA-N	-1	0	131.131	-0.403	50	0	in-vitro	ABAARM
CNC(=O)N1CC[C@@H](C(=O)[O-])C1	62134757	167962033	/nfs/dbraw/zinc/96/20/33/167962033.db2.gz	YUQWOAGJJPHPMD-RXMQYKEDSA-N	-1	0	172.184	-0.268	50	0		ABAARM
CNC(=O)N1CCC[C@H]1C(=O)[O-]	39116108	167962783	/nfs/dbraw/zinc/96/27/83/167962783.db2.gz	IJRYBMUFAAHYPA-YFKPBYRVSA-N	-1	0	172.184	-0.125	50	0		ABAARM
CNC(=O)N1CCC[C@@H]1C(=O)[O-]	40530175	167962955	/nfs/dbraw/zinc/96/29/55/167962955.db2.gz	IJRYBMUFAAHYPA-RXMQYKEDSA-N	-1	0	172.184	-0.125	50	0	in-vitro	ABAARM
CNC(=O)c1cc(C(=O)[O-])nn1C	12396037	167974866	/nfs/dbraw/zinc/97/48/66/167974866.db2.gz	PZBVBHZEDLOAAU-UHFFFAOYSA-N	-1	0	183.167	-0.522	50	0	in-vitro	ABAARM
C[NH2+]CP(=O)([O-])[O-]	4785628	168003448	/nfs/dbraw/zinc/00/34/48/168003448.db2.gz	HSMRCPIZVMDSHN-UHFFFAOYSA-N	-1	0	125.064	-0.659	50	0	in-vitro	ABAARM
CNS(=O)(=O)CCC(=O)[O-]	20244738	168026078	/nfs/dbraw/zinc/02/60/78/168026078.db2.gz	MZDBJRROCIFXFX-UHFFFAOYSA-N	-1	0	167.186	-0.990	50	0	in-vitro	ABAARM
CNS(=O)(=O)[O-]	56870867	168028710	/nfs/dbraw/zinc/02/87/10/168028710.db2.gz	MYMDOKBFMTVEGE-UHFFFAOYSA-N	-1	0	111.122	-0.991	50	0		ABAARM
C[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-]	895472	168037034	/nfs/dbraw/zinc/03/70/34/168037034.db2.gz	XLBVNMSMFQMKEY-BYPYZUCNSA-N	-1	0	161.157	-0.476	50	0	in-man	ABAARM
C[NH2+][C@@H](CC(=O)[O-])C(=O)[O-]	1733908	168037207	/nfs/dbraw/zinc/03/72/07/168037207.db2.gz	HOKKHZGPKSLGJE-VKHMYHEASA-N	-1	0	147.130	-0.866	50	0	in-vitro	ABAARM
CN[C@@H](CC(=O)[O-])C(=O)OC	32911474	168037268	/nfs/dbraw/zinc/03/72/68/168037268.db2.gz	QZCUGSDVKOPFPN-BYPYZUCNSA-N	-1	0	161.157	-0.778	50	0		ABAARM
C[NH2+][C@H](CC(=O)[O-])C(=O)[O-]	901012	168051495	/nfs/dbraw/zinc/05/14/95/168051495.db2.gz	HOKKHZGPKSLGJE-GSVOUGTGSA-N	-1	0	147.130	-0.866	50	0	endogenous,in-man	ABAARM
C[NH2+][C@H](CCC(=O)[O-])C(=O)[O-]	1701273	168054207	/nfs/dbraw/zinc/05/42/07/168054207.db2.gz	XLBVNMSMFQMKEY-SCSAIBSYSA-N	-1	0	161.157	-0.476	50	0	in-vitro	ABAARM
CNc1nc(C)[n-]c(=O)n1	70632748	168069400	/nfs/dbraw/zinc/06/94/00/168069400.db2.gz	RSBYIKCVMXJHEA-UHFFFAOYSA-N	-1	0	140.146	-0.073	50	0		ABAARM
CNc1nc(=O)c(C)n[n-]1	5009525	168069428	/nfs/dbraw/zinc/06/94/28/168069428.db2.gz	HAJJPXKPVXAQBR-UHFFFAOYSA-N	-1	0	140.146	-0.485	50	0		ABAARM
CNc1nc(=O)cn[n-]1	17106102	168070677	/nfs/dbraw/zinc/07/06/77/168070677.db2.gz	ZGGDNKAFGDTQKL-UHFFFAOYSA-N	-1	0	126.119	-0.793	50	0		ABAARM
COC(=O)/C=C/C(=O)[O-]	4416885	168077896	/nfs/dbraw/zinc/07/78/96/168077896.db2.gz	NKHAVTQWNUWKEO-NSCUHMNNSA-N	-1	0	130.099	-0.200	50	0	in-vitro	ABAARM
COC(=O)/C=C\C(=O)[O-]	100013589	168078944	/nfs/dbraw/zinc/07/89/44/168078944.db2.gz	NKHAVTQWNUWKEO-IHWYPQMZSA-N	-1	0	130.099	-0.200	50	0	endogenous,in-man	ABAARM
COC(=O)C(F)(F)C(=O)[O-]	39238147	168079661	/nfs/dbraw/zinc/07/96/61/168079661.db2.gz	FIYDDOBDGUYWSX-UHFFFAOYSA-N	-1	0	154.068	-0.121	50	0	in-vitro	ABAARM
COC(=O)C(C(C)=O)=C(C)[O-]	97125356	168080052	/nfs/dbraw/zinc/08/00/52/168080052.db2.gz	UHCPCQYUMVLUKU-UHFFFAOYSA-N	-1	0	158.153	-0.046	50	0	in-vitro	ABAARM
COC(=O)C(=O)[O-]	1706619	168081207	/nfs/dbraw/zinc/08/12/07/168081207.db2.gz	CPKISUMKCULUNR-UHFFFAOYSA-N	-1	0	104.061	-0.756	50	0	in-vitro	ABAARM
COC(=O)C1=C([O-])COC1=O	101022085	168081837	/nfs/dbraw/zinc/08/18/37/168081837.db2.gz	GIWLDPURHIORDX-UHFFFAOYSA-N	-1	0	158.109	-0.472	50	0		ABAARM
COC(=O)c1cc(=O)n(C)[n-]1	6494333	168083148	/nfs/dbraw/zinc/08/31/48/168083148.db2.gz	WANMFNLIGZQKRD-UHFFFAOYSA-N	-1	0	156.141	-0.623	50	0		ABAARM
COC(=O)CC(=O)[O-]	2146608	168083801	/nfs/dbraw/zinc/08/38/01/168083801.db2.gz	PBVZQAXFSQKDKK-UHFFFAOYSA-N	-1	0	118.088	-0.366	50	0	in-vitro	ABAARM
COC(=O)CC(=O)C(=O)[O-]	1529730	168084066	/nfs/dbraw/zinc/08/40/66/168084066.db2.gz	MAIRDOOJJIGWBJ-UHFFFAOYSA-N	-1	0	146.098	-0.797	50	0	in-vitro	ABAARM
COC(=O)C1=NO[C@@H](C(=O)[O-])C1	57218496	168084302	/nfs/dbraw/zinc/08/43/02/168084302.db2.gz	MJNKHGCSKGJAAK-SCSAIBSYSA-N	-1	0	173.124	-0.611	50	0	in-vitro	ABAARM
COC(=O)C1=NO[C@H](C(=O)[O-])C1	57218495	168084430	/nfs/dbraw/zinc/08/44/30/168084430.db2.gz	MJNKHGCSKGJAAK-BYPYZUCNSA-N	-1	0	173.124	-0.611	50	0	in-vitro	ABAARM
COC(=O)c1cc(=O)[nH][n-]1	100154241	168084463	/nfs/dbraw/zinc/08/44/63/168084463.db2.gz	VKJVBCJNDVKSQV-UHFFFAOYSA-N	-1	0	142.114	-0.965	50	0		ABAARM
COC(=O)CCS(=O)(=O)[O-]	58518214	168086571	/nfs/dbraw/zinc/08/65/71/168086571.db2.gz	YLKGJIWCQSXGTQ-UHFFFAOYSA-N	-1	0	168.170	-0.563	50	0	in-vitro	ABAARM
COC(=O)CCc1n[nH]c(=O)[n-]c1=O	8772839	168088860	/nfs/dbraw/zinc/08/88/60/168088860.db2.gz	FXKHJOGEEDBBKM-UHFFFAOYSA-N	-1	0	199.166	-0.612	50	0		ABAARM
COC(=O)CCS(=O)[O-]	26895553	168089444	/nfs/dbraw/zinc/08/94/44/168089444.db2.gz	UZMMFSDVODXBFS-UHFFFAOYSA-N	-1	0	152.171	-0.229	50	0	in-vitro	ABAARM
COC(=O)CCc1n[nH]c(=O)[n-]1	79124091	168090005	/nfs/dbraw/zinc/09/00/05/168090005.db2.gz	CLEQRSHTWUEVSF-UHFFFAOYSA-N	-1	0	171.156	-0.796	50	0		ABAARM
COC(=O)CNC(=O)CCC(=O)[O-]	37494299	168090511	/nfs/dbraw/zinc/09/05/11/168090511.db2.gz	AYLVWWQVHVBGLB-UHFFFAOYSA-N	-1	0	189.167	-0.860	50	0		ABAARM
COC(=O)C[N-]C(=O)C(F)(F)F	1726312	168091105	/nfs/dbraw/zinc/09/11/05/168091105.db2.gz	BTZLVUPFAOBHFS-UHFFFAOYSA-N	-1	0	185.101	-0.162	50	0		ABAARM
COC(=O)C[P@@](=O)([O-])O	3099503	168093079	/nfs/dbraw/zinc/09/30/79/168093079.db2.gz	LLJFNWVJKMVHIL-UHFFFAOYSA-N	-1	0	154.058	-0.663	50	0		ABAARM
COC(=O)CSCC(=O)[O-]	34133278	168093489	/nfs/dbraw/zinc/09/34/89/168093489.db2.gz	YNPVYNMNQMSFNP-UHFFFAOYSA-N	-1	0	164.182	-0.023	50	0	in-vitro	ABAARM
COC(=O)COCC(=O)[O-]	34064790	168093987	/nfs/dbraw/zinc/09/39/87/168093987.db2.gz	DQPDAFDEASYJKB-UHFFFAOYSA-N	-1	0	148.114	-0.739	50	0	in-vitro	ABAARM
COC(=O)CS(=O)(=O)[O-]	38890542	168094039	/nfs/dbraw/zinc/09/40/39/168094039.db2.gz	GLIZCTQNRHOAEH-UHFFFAOYSA-N	-1	0	154.143	-0.953	50	0	in-vitro	ABAARM
COC(=O)C[C@@](C)(O)CC(=O)[O-]	14491032	168095149	/nfs/dbraw/zinc/09/51/49/168095149.db2.gz	UNHGPASVFNKZNR-ZETCQYMHSA-N	-1	0	176.168	-0.225	50	0	biogenic,in-vitro	ABAARM
COC(=O)C[C@H](NC(C)=O)C(=O)[O-]	72266698	168096042	/nfs/dbraw/zinc/09/60/42/168096042.db2.gz	ZDPZXMGPKKVZGD-YFKPBYRVSA-N	-1	0	189.167	-0.861	50	0		ABAARM
COC(=O)C[C@](C)(O)CC(=O)[O-]	14491034	168096839	/nfs/dbraw/zinc/09/68/39/168096839.db2.gz	UNHGPASVFNKZNR-SSDOTTSWSA-N	-1	0	176.168	-0.225	50	0	biogenic,in-vitro	ABAARM
COC(=O)Cc1c([O-])nc[nH]c1=O	91301372	168097072	/nfs/dbraw/zinc/09/70/72/168097072.db2.gz	SIJXBVAZZBKSKE-UHFFFAOYSA-N	-1	0	184.151	-0.809	50	0		ABAARM
COC(=O)Cn1ccc(C(=O)[O-])n1	12396285	168097789	/nfs/dbraw/zinc/09/77/89/168097789.db2.gz	UTQNKPBBPCIQJN-UHFFFAOYSA-N	-1	0	184.151	-0.246	50	0		ABAARM
COC(=O)N(C)CC(=O)[O-]	19815702	168099272	/nfs/dbraw/zinc/09/92/72/168099272.db2.gz	JCEXOJXRRPCPJJ-UHFFFAOYSA-N	-1	0	147.130	-0.231	50	0	in-vitro	ABAARM
COC(=O)[N-]C#N	5700919	168101545	/nfs/dbraw/zinc/10/15/45/168101545.db2.gz	ZSYJMXLJNPEAGP-UHFFFAOYSA-N	-1	0	100.077	-0.177	50	0		ABAARM
COC(=O)NCC(=O)[O-]	2562526	168101556	/nfs/dbraw/zinc/10/15/56/168101556.db2.gz	SBJKLBMVVHKFNQ-UHFFFAOYSA-N	-1	0	133.103	-0.573	50	0	in-vitro	ABAARM
COC(=O)N[C@@H](C)C(=O)[O-]	19815918	168101588	/nfs/dbraw/zinc/10/15/88/168101588.db2.gz	JAFZODJINWJNPZ-VKHMYHEASA-N	-1	0	147.130	-0.185	50	0	in-vitro	ABAARM
COC(=O)NCCC(=O)[O-]	18193752	168102695	/nfs/dbraw/zinc/10/26/95/168102695.db2.gz	IMMVCLVAEGHEIC-UHFFFAOYSA-N	-1	0	147.130	-0.183	50	0	in-vitro	ABAARM
COC(=O)NC(=O)C=CC(=O)[O-]	97756654	168102740	/nfs/dbraw/zinc/10/27/40/168102740.db2.gz	UTLOBTILWKXKJX-NSCUHMNNSA-N	-1	0	173.124	-0.490	50	0		ABAARM
COC(=O)[C@@H](C)C(=O)[O-]	1720457	168104008	/nfs/dbraw/zinc/10/40/08/168104008.db2.gz	LROWQPBZDXWPJW-VKHMYHEASA-N	-1	0	132.115	-0.120	50	0	in-vitro	ABAARM
COC(=O)[C@@H](C)S(=O)(=O)[O-]	6491527	168105060	/nfs/dbraw/zinc/10/50/60/168105060.db2.gz	WUBCGHWJGKUIDY-GSVOUGTGSA-N	-1	0	168.170	-0.564	50	0		ABAARM
COC(=O)[C@@H](OC)C(=O)[O-]	34426529	168109811	/nfs/dbraw/zinc/10/98/11/168109811.db2.gz	ADLPNADGKPULBG-VKHMYHEASA-N	-1	0	148.114	-0.741	50	0		ABAARM
COC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	39240024	168111330	/nfs/dbraw/zinc/11/13/30/168111330.db2.gz	IRRAJLZEAOBJIV-IUYQGCFVSA-N	-1	0	144.126	-0.120	50	0	in-vitro	ABAARM
COC(=O)[C@@H]1C[C@H]1C(=O)[O-]	39240023	168112158	/nfs/dbraw/zinc/11/21/58/168112158.db2.gz	IRRAJLZEAOBJIV-QWWZWVQMSA-N	-1	0	144.126	-0.120	50	0	in-vitro	ABAARM
COC(=O)[C@H](C)C(=O)[O-]	6442610	168115588	/nfs/dbraw/zinc/11/55/88/168115588.db2.gz	LROWQPBZDXWPJW-GSVOUGTGSA-N	-1	0	132.115	-0.120	50	0	in-vitro	ABAARM
COC(=O)[C@H](C)S(=O)(=O)[O-]	1711562	168116499	/nfs/dbraw/zinc/11/64/99/168116499.db2.gz	WUBCGHWJGKUIDY-VKHMYHEASA-N	-1	0	168.170	-0.564	50	0		ABAARM
COC(=O)[C@H](CC(=O)[O-])NC(C)=O	2572073	168119041	/nfs/dbraw/zinc/11/90/41/168119041.db2.gz	KCNZNZZVMFPESV-YFKPBYRVSA-N	-1	0	189.167	-0.861	50	0		ABAARM
COC(=O)[C@H](OC)C(=O)[O-]	34426530	168120909	/nfs/dbraw/zinc/12/09/09/168120909.db2.gz	ADLPNADGKPULBG-GSVOUGTGSA-N	-1	0	148.114	-0.741	50	0		ABAARM
COC(=O)[C@H]1C[C@@H]1C(=O)[O-]	39240025	168122286	/nfs/dbraw/zinc/12/22/86/168122286.db2.gz	IRRAJLZEAOBJIV-IMJSIDKUSA-N	-1	0	144.126	-0.120	50	0	in-vitro	ABAARM
COC(=O)[C@H]1C[C@H]1C(=O)[O-]	39240026	168122532	/nfs/dbraw/zinc/12/25/32/168122532.db2.gz	IRRAJLZEAOBJIV-DMTCNVIQSA-N	-1	0	144.126	-0.120	50	0	in-vitro	ABAARM
COC(=O)c1cc(C(=O)[O-])n[nH]1	12398287	168126497	/nfs/dbraw/zinc/12/64/97/168126497.db2.gz	VZUHHVCEVDUQHQ-UHFFFAOYSA-N	-1	0	170.124	-0.106	50	0		ABAARM
COC(=O)c1cc(=O)n2nc[n-]c2n1	100654688	168126794	/nfs/dbraw/zinc/12/67/94/168126794.db2.gz	ZUSLIXNZOAQABZ-UHFFFAOYSA-N	-1	0	194.150	-0.796	50	0		ABAARM
COC(=O)c1cc(=O)c(O)c[n-]1	39058759	168126934	/nfs/dbraw/zinc/12/69/34/168126934.db2.gz	ANZJSWOJXMSXEY-UHFFFAOYSA-N	-1	0	169.136	-0.133	50	0	in-vitro	ABAARM
COC(=O)c1cc(C(=O)OC)[n-]n1	1398262	168127028	/nfs/dbraw/zinc/12/70/28/168127028.db2.gz	SIPQVJNEQSWAOK-UHFFFAOYSA-N	-1	0	184.151	-0.017	50	0	in-vitro	ABAARM
COC(=O)c1cc(C(=O)[O-])nn1C	2538858	168127065	/nfs/dbraw/zinc/12/70/65/168127065.db2.gz	VMNNEPAQHIMLFM-UHFFFAOYSA-N	-1	0	184.151	-0.095	50	0	in-vitro	ABAARM
COC(=O)c1cn[n-]c1C(=O)OC	4343378	168127448	/nfs/dbraw/zinc/12/74/48/168127448.db2.gz	MBPCNHQXWVYNJQ-UHFFFAOYSA-N	-1	0	184.151	-0.017	50	0	in-vitro	ABAARM
COC(=O)c1cc(C(=O)[O-])n(C)n1	34260277	168127539	/nfs/dbraw/zinc/12/75/39/168127539.db2.gz	JXXJEKYENYTLSX-UHFFFAOYSA-N	-1	0	184.151	-0.095	50	0	in-vitro	ABAARM
COC(=O)c1cc(C(=O)[O-])ncn1	165272977	168127610	/nfs/dbraw/zinc/12/76/10/168127610.db2.gz	LHMRMRJXNBERPE-UHFFFAOYSA-N	-1	0	182.135	-0.039	50	0		ABAARM
COC(=O)c1c[n-][nH]c1=O	45800819	168127622	/nfs/dbraw/zinc/12/76/22/168127622.db2.gz	GAWWMETUNCXVML-UHFFFAOYSA-N	-1	0	142.114	-0.098	50	0	in-vitro	ABAARM
COC(=O)c1cc(=O)[nH][n-]1	565176	168129472	/nfs/dbraw/zinc/12/94/72/168129472.db2.gz	JTJZOTYGFHOHMK-UHFFFAOYSA-N	-1	0	142.114	-0.098	50	0	in-vitro	ABAARM
COC(=O)c1cc(=O)n(C)[n-]1	95661574	168129526	/nfs/dbraw/zinc/12/95/26/168129526.db2.gz	IWOKRTHKTAEDLP-UHFFFAOYSA-N	-1	0	156.141	-0.088	50	0	in-vitro	ABAARM
COC(=O)c1ccn(CC(=O)[O-])n1	12396087	168133808	/nfs/dbraw/zinc/13/38/08/168133808.db2.gz	OLLOYPUWGNSGSM-UHFFFAOYSA-N	-1	0	184.151	-0.246	50	0	in-vitro	ABAARM
COC(=O)c1cnc(OC)[n-]c1=O	21658123	168135330	/nfs/dbraw/zinc/13/53/30/168135330.db2.gz	PDIBNDPOAJDTLD-UHFFFAOYSA-N	-1	0	184.151	-0.023	50	0		ABAARM
COC(=O)c1cn(CC(=O)[O-])nn1	72266337	168135440	/nfs/dbraw/zinc/13/54/40/168135440.db2.gz	PQBFKMPNIQZTFU-UHFFFAOYSA-N	-1	0	185.139	-0.851	50	0	in-vitro	ABAARM
COC(=O)c1ccnn1CC(=O)[O-]	47474168	168135532	/nfs/dbraw/zinc/13/55/32/168135532.db2.gz	SZOWYLCXUSMPTG-UHFFFAOYSA-N	-1	0	184.151	-0.246	50	0		ABAARM
COC(=O)c1cnn(C)c1C(=O)[O-]	36644433	168135546	/nfs/dbraw/zinc/13/55/46/168135546.db2.gz	XYVYDPDSDRTULL-UHFFFAOYSA-N	-1	0	184.151	-0.095	50	0		ABAARM
COC(=O)c1cnc(C(=O)[O-])cn1	59970738	168135709	/nfs/dbraw/zinc/13/57/09/168135709.db2.gz	NHTJPSWLHXHXSA-UHFFFAOYSA-N	-1	0	182.135	-0.039	50	0		ABAARM
COC(=O)c1cnn(CC(=O)[O-])c1	12357812	168135955	/nfs/dbraw/zinc/13/59/55/168135955.db2.gz	UEOSRBCHENJRND-UHFFFAOYSA-N	-1	0	184.151	-0.246	50	0	in-vitro	ABAARM
COC(=O)c1nc[n-]c1C(=O)OC	39577	168136725	/nfs/dbraw/zinc/13/67/25/168136725.db2.gz	CUIWFAXEALIQJS-UHFFFAOYSA-N	-1	0	184.151	-0.017	50	0		ABAARM
COC(=O)c1n[n-]c(O)cc1=O	39058823	168136850	/nfs/dbraw/zinc/13/68/50/168136850.db2.gz	SHJHUIKJFYHTDY-UHFFFAOYSA-N	-1	0	170.124	-0.738	50	0	in-vitro	ABAARM
COC(=O)c1nc(C)[nH]c(=O)c1[O-]	91301376	168137320	/nfs/dbraw/zinc/13/73/20/168137320.db2.gz	ZQAHIISJGSVKRB-UHFFFAOYSA-N	-1	0	184.151	-0.429	50	0	in-vitro	ABAARM
COC(=O)c1ncc([O-])cn1	199379844	168137523	/nfs/dbraw/zinc/13/75/23/168137523.db2.gz	BEZDJOOHPCJDAY-UHFFFAOYSA-N	-1	0	154.125	-0.031	50	0		ABAARM
COC(=O)c1nn(C)cc1C(=O)[O-]	12396117	168137614	/nfs/dbraw/zinc/13/76/14/168137614.db2.gz	VKKACJSFTZECGB-UHFFFAOYSA-N	-1	0	184.151	-0.095	50	0		ABAARM
COC(=O)c1nccnc1C(=O)[O-]	26506328	168138010	/nfs/dbraw/zinc/13/80/10/168138010.db2.gz	ZKBPWGREDZWROM-UHFFFAOYSA-N	-1	0	182.135	-0.039	50	0	in-vitro	ABAARM
COC(=O)c1n[n-]n(C)c1=O	6083181	168138661	/nfs/dbraw/zinc/13/86/61/168138661.db2.gz	OKUDQZMPEGRPOL-UHFFFAOYSA-N	-1	0	157.129	-0.693	50	0		ABAARM
COC(=O)c1n[nH]c(=O)[n-]c1=O	95961290	168139846	/nfs/dbraw/zinc/13/98/46/168139846.db2.gz	YVYHKDVRAQPGKP-UHFFFAOYSA-N	-1	0	171.112	-0.931	50	0		ABAARM
COC(OC)C(=O)[O-]	15262106	168142688	/nfs/dbraw/zinc/14/26/88/168142688.db2.gz	PHELOKYCCWVWFE-UHFFFAOYSA-N	-1	0	120.104	-0.310	50	0		ABAARM
COCC(=O)N[C@@H](C)C(=O)[O-]	20282010	168148293	/nfs/dbraw/zinc/14/82/93/168148293.db2.gz	ZYAUFQSPAQSBMQ-BYPYZUCNSA-N	-1	0	161.157	-0.778	50	0		ABAARM
COCC(=O)NCCC(=O)[O-]	20205655	168148425	/nfs/dbraw/zinc/14/84/25/168148425.db2.gz	RZVGQXWCUUEODJ-UHFFFAOYSA-N	-1	0	161.157	-0.776	50	0	biogenic	ABAARM
COCC(=O)N1CCC[C@@H]1C(=O)[O-]	21965247	168148602	/nfs/dbraw/zinc/14/86/02/168148602.db2.gz	FWRWEUVVHSNRGE-ZCFIWIBFSA-N	-1	0	187.195	-0.292	50	0		ABAARM
COCC(=O)N[C@H](C(=O)[O-])C(C)C	21956984	168148672	/nfs/dbraw/zinc/14/86/72/168148672.db2.gz	DEKYJDXQXLSTHE-ZETCQYMHSA-N	-1	0	189.211	-0.142	50	0	in-vitro	ABAARM
COCC(=O)NC(C)(C)C(=O)[O-]	42768548	168148720	/nfs/dbraw/zinc/14/87/20/168148720.db2.gz	AYQUPUYZPZPPOX-UHFFFAOYSA-N	-1	0	175.184	-0.388	50	0	in-vitro	ABAARM
COCC(=O)N1CCC[C@H]1C(=O)[O-]	21965251	168148775	/nfs/dbraw/zinc/14/87/75/168148775.db2.gz	FWRWEUVVHSNRGE-LURJTMIESA-N	-1	0	187.195	-0.292	50	0		ABAARM
COCC(=O)N[C@H](C)C(=O)[O-]	20282014	168149146	/nfs/dbraw/zinc/14/91/46/168149146.db2.gz	ZYAUFQSPAQSBMQ-SCSAIBSYSA-N	-1	0	161.157	-0.778	50	0		ABAARM
COCC(=O)[O-]	1683467	168151198	/nfs/dbraw/zinc/15/11/98/168151198.db2.gz	RMIODHQZRUFFFF-UHFFFAOYSA-N	-1	0	90.078	-0.283	50	0	endogenous,in-man	ABAARM
COCCCNC(=O)/C=C\C(=O)[O-]	101130511	168154589	/nfs/dbraw/zinc/15/45/89/168154589.db2.gz	FVQFTIGUHCQYLZ-ARJAWSKDSA-N	-1	0	187.195	-0.220	50	0		ABAARM
COCCCNc1nc(=O)cn[n-]1	7995024	168157063	/nfs/dbraw/zinc/15/70/63/168157063.db2.gz	RRQLOCQVXFKFSE-UHFFFAOYSA-N	-1	0	184.199	-0.387	50	0		ABAARM
COCCCNc1nc(=O)c(C)n[n-]1	8769444	168157178	/nfs/dbraw/zinc/15/71/78/168157178.db2.gz	HJPHUBODMCUSKI-UHFFFAOYSA-N	-1	0	198.226	-0.078	50	0		ABAARM
COCCCn1nn[n-]c1=S	7717020	168157781	/nfs/dbraw/zinc/15/77/81/168157781.db2.gz	JTQWBVUEEXDWHV-UHFFFAOYSA-N	-1	0	174.229	-0.002	50	0		ABAARM
COCCN(C)C(=O)CCC(=O)[O-]	38100282	168158601	/nfs/dbraw/zinc/15/86/01/168158601.db2.gz	ZZVZQHSAWPAGDB-UHFFFAOYSA-N	-1	0	189.211	-0.044	50	0		ABAARM
COCCn1c([O-])cc(=O)[nH]c1=O	100917797	168160765	/nfs/dbraw/zinc/16/07/65/168160765.db2.gz	RMTVGDCQKVLWGN-UHFFFAOYSA-N	-1	0	186.167	-0.899	50	0		ABAARM
COCCN1C[C@H](C(=O)[O-])CC1=O	3882686	168162576	/nfs/dbraw/zinc/16/25/76/168162576.db2.gz	SQFXUCKQOKOBLC-ZCFIWIBFSA-N	-1	0	187.195	-0.434	50	0	in-vitro	ABAARM
COCCNC(=O)/C=C\C(=O)[O-]	100376386	168163256	/nfs/dbraw/zinc/16/32/56/168163256.db2.gz	SAUVQRXQIQIYKI-IHWYPQMZSA-N	-1	0	173.168	-0.610	50	0		ABAARM
COCCNC(=O)/C=C/C(=O)[O-]	1581406	168163670	/nfs/dbraw/zinc/16/36/70/168163670.db2.gz	SAUVQRXQIQIYKI-NSCUHMNNSA-N	-1	0	173.168	-0.610	50	0		ABAARM
COCCNC(=O)CCC(=O)[O-]	4681107	168163847	/nfs/dbraw/zinc/16/38/47/168163847.db2.gz	IANPGQRDJAPFGL-UHFFFAOYSA-N	-1	0	175.184	-0.386	50	0		ABAARM
COCCN1C[C@@H](C(=O)[O-])CC1=O	3882687	168164937	/nfs/dbraw/zinc/16/49/37/168164937.db2.gz	SQFXUCKQOKOBLC-LURJTMIESA-N	-1	0	187.195	-0.434	50	0	in-vitro	ABAARM
COCCOCCOCC(=O)[O-]	2584581	168169151	/nfs/dbraw/zinc/16/91/51/168169151.db2.gz	YHBWXWLDOKIVCJ-UHFFFAOYSA-N	-1	0	178.184	-0.249	50	0	in-vitro	ABAARM
COCCNc1nc(=O)cn[n-]1	17044862	168170150	/nfs/dbraw/zinc/17/01/50/168170150.db2.gz	BQAXZIFDCWDIPV-UHFFFAOYSA-N	-1	0	170.172	-0.777	50	0		ABAARM
COCCOCC(=O)[O-]	1716460	168170223	/nfs/dbraw/zinc/17/02/23/168170223.db2.gz	CLLLODNOQBVIMS-UHFFFAOYSA-N	-1	0	134.131	-0.266	50	0		ABAARM
COCCS(=O)(=O)[O-]	90556311	168171139	/nfs/dbraw/zinc/17/11/39/168171139.db2.gz	KBPHGUKTJKPERJ-UHFFFAOYSA-N	-1	0	140.160	-0.479	50	0		ABAARM
COCCS(=O)(=O)CC(=O)[O-]	19509054	168172307	/nfs/dbraw/zinc/17/23/07/168172307.db2.gz	FHKVYASZVLDEGU-UHFFFAOYSA-N	-1	0	182.197	-0.868	50	0		ABAARM
COCC[C@@H](NC(C)=O)C(=O)[O-]	47844022	168173527	/nfs/dbraw/zinc/17/35/27/168173527.db2.gz	QDNPMZCNFBGKRV-ZCFIWIBFSA-N	-1	0	175.184	-0.388	50	0	in-vitro	ABAARM
COCC[C@H](NC(C)=O)C(=O)[O-]	47844020	168175365	/nfs/dbraw/zinc/17/53/65/168175365.db2.gz	QDNPMZCNFBGKRV-LURJTMIESA-N	-1	0	175.184	-0.388	50	0	in-vitro	ABAARM
COCCn1nc(C(=O)[O-])ccc1=O	7784481	168177093	/nfs/dbraw/zinc/17/70/93/168177093.db2.gz	RSOSHWXWMIHOSG-UHFFFAOYSA-N	-1	0	198.178	-0.412	50	0	in-vitro	ABAARM
COCCn1nn[n-]c1=S	20587797	168177107	/nfs/dbraw/zinc/17/71/07/168177107.db2.gz	RCJORFYUGRBTPA-UHFFFAOYSA-N	-1	0	160.202	-0.392	50	0		ABAARM
COCCn1cc(C(=O)[O-])cnc1=O	85652914	168177157	/nfs/dbraw/zinc/17/71/57/168177157.db2.gz	LNDPJHCOQHPQEP-UHFFFAOYSA-N	-1	0	198.178	-0.412	50	0		ABAARM
COCCn1cc(C(=O)[O-])nn1	26515783	168177684	/nfs/dbraw/zinc/17/76/84/168177684.db2.gz	ROSNWRPXSJVOIW-UHFFFAOYSA-N	-1	0	171.156	-0.377	50	0	in-vitro	ABAARM
COC[C@@H](NC(C)=O)C(=O)[O-]	13545398	168183068	/nfs/dbraw/zinc/18/30/68/168183068.db2.gz	SDNGNSKFWTZCJG-RXMQYKEDSA-N	-1	0	161.157	-0.778	50	0	in-vitro	ABAARM
COC[C@@H](O)C(=O)[O-]	39192222	168183917	/nfs/dbraw/zinc/18/39/17/168183917.db2.gz	JFISKVPZHADVPM-GSVOUGTGSA-N	-1	0	120.104	-0.922	50	0	in-vitro	ABAARM
COC[C@@H](OC)C(=O)[O-]	34408013	168185598	/nfs/dbraw/zinc/18/55/98/168185598.db2.gz	IVAUAKVFUIMSEI-SCSAIBSYSA-N	-1	0	134.131	-0.268	50	0		ABAARM
COC[C@@](C)(O)C(=O)[O-]	53199112	168185928	/nfs/dbraw/zinc/18/59/28/168185928.db2.gz	LHWVEJYUAGZMCC-RXMQYKEDSA-N	-1	0	134.131	-0.532	50	0	in-vitro	ABAARM
COC[C@H](O)C(=O)[O-]	39192220	168190829	/nfs/dbraw/zinc/19/08/29/168190829.db2.gz	JFISKVPZHADVPM-VKHMYHEASA-N	-1	0	120.104	-0.922	50	0	in-vitro	ABAARM
COC[C@H](NC(C)=O)C(=O)[O-]	13545400	168190895	/nfs/dbraw/zinc/19/08/95/168190895.db2.gz	SDNGNSKFWTZCJG-YFKPBYRVSA-N	-1	0	161.157	-0.778	50	0		ABAARM
COC[C@H](OC)C(=O)[O-]	34408011	168191907	/nfs/dbraw/zinc/19/19/07/168191907.db2.gz	IVAUAKVFUIMSEI-BYPYZUCNSA-N	-1	0	134.131	-0.268	50	0		ABAARM
COCc1cc(=O)n2nc[n-]c2n1	100123630	168193174	/nfs/dbraw/zinc/19/31/74/168193174.db2.gz	MTPCSTHSPVPAMW-UHFFFAOYSA-N	-1	0	180.167	-0.436	50	0		ABAARM
COC[C@](C)(O)C(=O)[O-]	53199113	168193571	/nfs/dbraw/zinc/19/35/71/168193571.db2.gz	LHWVEJYUAGZMCC-YFKPBYRVSA-N	-1	0	134.131	-0.532	50	0	in-vitro	ABAARM
COCc1cc(=O)n2nc(C)[n-]c2n1	100125493	168193721	/nfs/dbraw/zinc/19/37/21/168193721.db2.gz	JOUDNQLRLBESRR-UHFFFAOYSA-N	-1	0	194.194	-0.128	50	0		ABAARM
COCc1cc(=O)n2nc[n-]c2n1	18085517	168195053	/nfs/dbraw/zinc/19/50/53/168195053.db2.gz	VKGBLXFDWMTKHD-UHFFFAOYSA-N	-1	0	180.167	-0.024	50	0		ABAARM
COCc1nn2c(N)cc(=O)nc2[n-]1	36047719	168196026	/nfs/dbraw/zinc/19/60/26/168196026.db2.gz	GWCGCPVCCIOWSQ-UHFFFAOYSA-N	-1	0	195.182	-0.854	50	0		ABAARM
COCc1nc(C(=O)[O-])no1	82433073	168196080	/nfs/dbraw/zinc/19/60/80/168196080.db2.gz	GZDWFYMUTYKOPK-UHFFFAOYSA-N	-1	0	158.113	-0.086	50	0	in-vitro	ABAARM
COCc1ncc(C(=O)[O-])c(N)n1	95883519	168196366	/nfs/dbraw/zinc/19/63/66/168196366.db2.gz	DESPMWDQWSDHJZ-UHFFFAOYSA-N	-1	0	183.167	-0.097	50	0	in-vitro	ABAARM
COCc1n[n-]c(=O)o1	70483435	168196462	/nfs/dbraw/zinc/19/64/62/168196462.db2.gz	RMRQLWQHWAMKCC-UHFFFAOYSA-N	-1	0	130.103	-0.491	50	0	in-vitro	ABAARM
COCc1ncc(C(=O)[O-])c(=O)[nH]1	50103015	168196489	/nfs/dbraw/zinc/19/64/89/168196489.db2.gz	WQJKFTKBBKRUHO-UHFFFAOYSA-N	-1	0	184.151	-0.386	50	0		ABAARM
COCc1nn2c(=O)cc(C)nc2[n-]1	100434922	168196666	/nfs/dbraw/zinc/19/66/66/168196666.db2.gz	JFBKNFMIZLCQGZ-UHFFFAOYSA-N	-1	0	194.194	-0.128	50	0		ABAARM
COCc1n[n-]c(=NN)s1	31977357	168196685	/nfs/dbraw/zinc/19/66/85/168196685.db2.gz	XGMNFKDBUFTWJM-UHFFFAOYSA-N	-1	0	160.202	-0.030	50	0		ABAARM
COS(=O)(=O)[O-]	8383216	168203308	/nfs/dbraw/zinc/20/33/08/168203308.db2.gz	JZMJDSHXVKJFKW-UHFFFAOYSA-N	-1	0	112.106	-0.564	50	0	in-vitro	ABAARM
CO[C@@H](C)[C@@H](O)C(=O)[O-]	1586417	168204335	/nfs/dbraw/zinc/20/43/35/168204335.db2.gz	HXGKXDWXDMCHDY-IUYQGCFVSA-N	-1	0	134.131	-0.533	50	0	in-vitro	ABAARM
CO[C@@H](C)[C@H](O)C(=O)[O-]	1586415	168204542	/nfs/dbraw/zinc/20/45/42/168204542.db2.gz	HXGKXDWXDMCHDY-IMJSIDKUSA-N	-1	0	134.131	-0.533	50	0	in-vitro	ABAARM
CO[C@H](C(=O)[O-])[C@H](C)O	104734920	168211310	/nfs/dbraw/zinc/21/13/10/168211310.db2.gz	OSIDJZDSLWJACU-IMJSIDKUSA-N	-1	0	134.131	-0.533	50	0		ABAARM
CO[C@@]1(C(=O)[O-])CCOC1	59757136	168212476	/nfs/dbraw/zinc/21/24/76/168212476.db2.gz	WUCACZHFYJMOEM-LURJTMIESA-N	-1	0	146.142	-0.124	50	0	in-vitro	ABAARM
CO[C@H](C(=O)[O-])[C@@H](C)O	143389288	168212881	/nfs/dbraw/zinc/21/28/81/168212881.db2.gz	OSIDJZDSLWJACU-DMTCNVIQSA-N	-1	0	134.131	-0.533	50	0		ABAARM
CO[C@H](C)[C@@H](O)C(=O)[O-]	1586418	168213141	/nfs/dbraw/zinc/21/31/41/168213141.db2.gz	HXGKXDWXDMCHDY-QWWZWVQMSA-N	-1	0	134.131	-0.533	50	0	in-vitro	ABAARM
CO[C@H](C)[C@H](O)C(=O)[O-]	1586416	168214552	/nfs/dbraw/zinc/21/45/52/168214552.db2.gz	HXGKXDWXDMCHDY-DMTCNVIQSA-N	-1	0	134.131	-0.533	50	0	in-vitro	ABAARM
CO[C@H]1C[C@H](C(=O)[O-])N(C(C)=O)C1	19423615	168220231	/nfs/dbraw/zinc/22/02/31/168220231.db2.gz	AMLWTBLPEFDQOU-NKWVEPMBSA-N	-1	0	187.195	-0.293	50	0	in-vitro	ABAARM
CO[C@]1(C(=O)[O-])CCOC1	59757135	168221448	/nfs/dbraw/zinc/22/14/48/168221448.db2.gz	WUCACZHFYJMOEM-ZCFIWIBFSA-N	-1	0	146.142	-0.124	50	0	in-vitro	ABAARM
COc1ccc2nnc(C(=O)[O-])n2n1	84233744	168266017	/nfs/dbraw/zinc/26/60/17/168266017.db2.gz	HXYXVCAUFRBZJS-UHFFFAOYSA-N	-1	0	194.150	-0.169	50	0		ABAARM
COc1ccnc(NCC(=O)[O-])n1	12481138	168279678	/nfs/dbraw/zinc/27/96/78/168279678.db2.gz	FWMJNSLLAKWMPJ-UHFFFAOYSA-N	-1	0	183.167	-0.018	50	0		ABAARM
COc1cnc(N)c(C(=O)[O-])n1	95757573	168281818	/nfs/dbraw/zinc/28/18/18/168281818.db2.gz	PFNOLVBWVBBRMV-UHFFFAOYSA-N	-1	0	169.140	-0.234	50	0		ABAARM
COc1nc(=O)[n-]cc1F	39053451	168283299	/nfs/dbraw/zinc/28/32/99/168283299.db2.gz	ASGDDXBMJFMJMY-UHFFFAOYSA-N	-1	0	144.105	-0.082	50	0	in-vitro	ABAARM
COc1nc(OC)[n-]c(=O)n1	2039975	168284082	/nfs/dbraw/zinc/28/40/82/168284082.db2.gz	ABWQLBWYPYHBHW-UHFFFAOYSA-N	-1	0	157.129	-0.406	50	0		ABAARM
COc1nc(N2CCCC2)[n-]c(=O)n1	5129957	168284111	/nfs/dbraw/zinc/28/41/11/168284111.db2.gz	PXZBFFZGYMGEHY-UHFFFAOYSA-N	-1	0	196.210	-0.226	50	0		ABAARM
COc1nc(N)cc(=O)[n-]1	14982068	168284457	/nfs/dbraw/zinc/28/44/57/168284457.db2.gz	YRLXSZNYIJKRDL-UHFFFAOYSA-N	-1	0	141.130	-0.639	50	0	in-vitro	ABAARM
COc1nc(N)nc(C(=O)[O-])n1	4785861	168284844	/nfs/dbraw/zinc/28/48/44/168284844.db2.gz	PWWLZHMZBKQGQQ-UHFFFAOYSA-N	-1	0	170.128	-0.839	50	0		ABAARM
COc1nc(N(C)C)[n-]c(=O)n1	5799912	168285301	/nfs/dbraw/zinc/28/53/01/168285301.db2.gz	JOBHMGOCECMJPE-UHFFFAOYSA-N	-1	0	170.172	-0.761	50	0		ABAARM
COc1nc(O)cc(=O)[n-]1	8100998	168285432	/nfs/dbraw/zinc/28/54/32/168285432.db2.gz	INZGPQPOYOLJOW-UHFFFAOYSA-N	-1	0	142.114	-0.104	50	0	in-vitro	ABAARM
COc1ncc(OC)c(=O)[n-]1	77025038	168286342	/nfs/dbraw/zinc/28/63/42/168286342.db2.gz	JEARLRMCZMBVFC-UHFFFAOYSA-N	-1	0	156.141	-0.213	50	0	in-vitro	ABAARM
COc1nccc(=O)[n-]1	14825801	168287939	/nfs/dbraw/zinc/28/79/39/168287939.db2.gz	PDJZKZLISQIEOC-UHFFFAOYSA-N	-1	0	126.115	-0.222	50	0		ABAARM
C[P@@](=O)([O-])O	84544184	168290189	/nfs/dbraw/zinc/29/01/89/168290189.db2.gz	YACKEPLHDIMKIO-UHFFFAOYSA-N	-1	0	96.022	-0.206	50	0	in-vivo,metabolite	ABAARM
CS(=O)(=O)CCCC(=O)[O-]	13512916	168291321	/nfs/dbraw/zinc/29/13/21/168291321.db2.gz	MLSTZXHMLRSZBD-UHFFFAOYSA-N	-1	0	166.198	-0.104	50	0	in-vitro	ABAARM
CS(=O)(=O)CC(=O)[O-]	2510138	168291407	/nfs/dbraw/zinc/29/14/07/168291407.db2.gz	NYEHUAQIJXERLP-UHFFFAOYSA-N	-1	0	138.144	-0.884	50	0	in-vitro	ABAARM
CS(=O)(=O)N1CCC[C@H]1C(=O)[O-]	2626434	168292042	/nfs/dbraw/zinc/29/20/42/168292042.db2.gz	OGVCJOXRWBEJDW-YFKPBYRVSA-N	-1	0	193.224	-0.505	50	0	in-vitro	ABAARM
CS(=O)(=O)/C=C/C(=O)[O-]	33835573	168292172	/nfs/dbraw/zinc/29/21/72/168292172.db2.gz	KUKIFRWOPQFZKI-NSCUHMNNSA-N	-1	0	150.155	-0.371	50	0	in-vitro	ABAARM
CS(=O)(=O)C1(C(=O)[O-])CC1	52788876	168292273	/nfs/dbraw/zinc/29/22/73/168292273.db2.gz	SSESRMFTJIQDNB-UHFFFAOYSA-N	-1	0	164.182	-0.352	50	0		ABAARM
CS(=O)(=O)N1CC[C@@H](C(=O)[O-])C1	62119725	168292418	/nfs/dbraw/zinc/29/24/18/168292418.db2.gz	MNRXMPRVFBDVJX-RXMQYKEDSA-N	-1	0	193.224	-0.648	50	0		ABAARM
CS(=O)(=O)CCC(=O)[O-]	6019434	168292483	/nfs/dbraw/zinc/29/24/83/168292483.db2.gz	ODUCCTTZGHSNKX-UHFFFAOYSA-N	-1	0	152.171	-0.494	50	0	in-vitro	ABAARM
CS(=O)(=O)N1CCC[C@@H]1C(=O)[O-]	2626435	168292561	/nfs/dbraw/zinc/29/25/61/168292561.db2.gz	OGVCJOXRWBEJDW-RXMQYKEDSA-N	-1	0	193.224	-0.505	50	0		ABAARM
CS(=O)(=O)[N-]c1nnc(N)s1	36379448	168293384	/nfs/dbraw/zinc/29/33/84/168293384.db2.gz	ZUTHMCUQTCNBKC-UHFFFAOYSA-N	-1	0	194.241	-0.508	50	0		ABAARM
CS(=O)(=O)NCCCC(=O)[O-]	4992803	168293745	/nfs/dbraw/zinc/29/37/45/168293745.db2.gz	QXNVFRLQNKSJBT-UHFFFAOYSA-N	-1	0	181.213	-0.600	50	0	in-vitro	ABAARM
CS(=O)(=O)NCCC(=O)[O-]	4992771	168293822	/nfs/dbraw/zinc/29/38/22/168293822.db2.gz	WWQSOJVZBSHWEE-UHFFFAOYSA-N	-1	0	167.186	-0.990	50	0	in-vitro	ABAARM
CS(=O)(=O)N1CC[C@H](C(=O)[O-])C1	62119724	168294166	/nfs/dbraw/zinc/29/41/66/168294166.db2.gz	MNRXMPRVFBDVJX-YFKPBYRVSA-N	-1	0	193.224	-0.648	50	0		ABAARM
CS(=O)(=O)[N-]c1cc[nH]n1	42414642	168294254	/nfs/dbraw/zinc/29/42/54/168294254.db2.gz	WCRKWHVCVXNRNN-UHFFFAOYSA-N	-1	0	161.186	-0.219	50	0		ABAARM
CS(=O)(=O)c1ncc[n-]1	6133807	168294925	/nfs/dbraw/zinc/29/49/25/168294925.db2.gz	YNKRJGZPPAUPLQ-UHFFFAOYSA-N	-1	0	146.171	-0.187	50	0	in-vitro	ABAARM
CS(=O)(=O)c1ncc([O-])cn1	3130173	168295219	/nfs/dbraw/zinc/29/52/19/168295219.db2.gz	ZWBVWXWEOSZANB-UHFFFAOYSA-N	-1	0	174.181	-0.414	50	0	in-vitro	ABAARM
CS(=O)(=O)c1cn[nH]c1[O-]	72115888	168295427	/nfs/dbraw/zinc/29/54/27/168295427.db2.gz	KPDSESBEMPCKKS-UHFFFAOYSA-N	-1	0	162.170	-0.481	50	0		ABAARM
CS(=O)(=O)c1nnc(Cl)[n-]1	4293958	168295519	/nfs/dbraw/zinc/29/55/19/168295519.db2.gz	BRMRWSWIMLIBBO-UHFFFAOYSA-N	-1	0	181.604	-0.138	50	0	in-vitro	ABAARM
CSCC[C@@H](NC=O)C(=O)[O-]	1742333	168302623	/nfs/dbraw/zinc/30/26/23/168302623.db2.gz	PYUSHNKNPOHWEZ-RXMQYKEDSA-N	-1	0	177.225	-0.061	50	0	endogenous,in-man	ABAARM
CSCC[C@H](NC=O)C(=O)[O-]	1529464	168302670	/nfs/dbraw/zinc/30/26/70/168302670.db2.gz	PYUSHNKNPOHWEZ-YFKPBYRVSA-N	-1	0	177.225	-0.061	50	0	endogenous,in-vivo	ABAARM
CSC[C@@H](NC(C)=O)C(=O)[O-]	399497	168303125	/nfs/dbraw/zinc/30/31/25/168303125.db2.gz	RYGLCORNOFFGTB-RXMQYKEDSA-N	-1	0	177.225	-0.061	50	0		ABAARM
CSCC[C@@H](NC(N)=O)C(=O)[O-]	2087309	168303412	/nfs/dbraw/zinc/30/34/12/168303412.db2.gz	DEWDMTSMCKXBNP-SCSAIBSYSA-N	-1	0	192.240	-0.139	50	0	endogenous,in-vivo	ABAARM
CSC[C@H](NC(C)=O)C(=O)[O-]	399496	168304270	/nfs/dbraw/zinc/30/42/70/168304270.db2.gz	RYGLCORNOFFGTB-YFKPBYRVSA-N	-1	0	177.225	-0.061	50	0	in-vitro	ABAARM
CS[C@@H](C)C(=O)NCC(=O)[O-]	6020094	168306609	/nfs/dbraw/zinc/30/66/09/168306609.db2.gz	MYXILMBGSNHKTB-BYPYZUCNSA-N	-1	0	177.225	-0.061	50	0	in-vitro	ABAARM
CS[C@H](C)C(=O)NCC(=O)[O-]	6032481	168307229	/nfs/dbraw/zinc/30/72/29/168307229.db2.gz	MYXILMBGSNHKTB-SCSAIBSYSA-N	-1	0	177.225	-0.061	50	0	in-vitro	ABAARM
CSc1nc(=O)cn[n-]1	95618445	168314763	/nfs/dbraw/zinc/31/47/63/168314763.db2.gz	ZJFYWFHUHCUNTH-UHFFFAOYSA-N	-1	0	143.171	-0.113	50	0	in-vitro	ABAARM
CSc1n[nH]c(=O)[n-]1	96034588	168315076	/nfs/dbraw/zinc/31/50/76/168315076.db2.gz	LCOUXYHXWICRMU-UHFFFAOYSA-N	-1	0	131.160	-0.180	50	0	in-vitro	ABAARM
CSc1nn2c(=O)c(N)nnc2[n-]1	100628482	168315343	/nfs/dbraw/zinc/31/53/43/168315343.db2.gz	NFINTLLNLLAZER-UHFFFAOYSA-N	-1	0	198.211	-0.883	50	0		ABAARM
CSc1n[nH]c(=O)[n-]c1=O	17431007	168316418	/nfs/dbraw/zinc/31/64/18/168316418.db2.gz	CFJBQECTMGMNGA-UHFFFAOYSA-N	-1	0	159.170	-0.408	50	0		ABAARM
C[C@@H](C(=O)[O-])C(=O)N1CCOCC1	77273435	168324725	/nfs/dbraw/zinc/32/47/25/168324725.db2.gz	BZCQHXIZCUORBX-ZCFIWIBFSA-N	-1	0	187.195	-0.434	50	0		ABAARM
C[C@@H](C(=O)[O-])N1CCCS1(=O)=O	19415637	168327133	/nfs/dbraw/zinc/32/71/33/168327133.db2.gz	RYLRUVWXERUTJG-YFKPBYRVSA-N	-1	0	193.224	-0.505	50	0		ABAARM
C[C@@H](C(=O)[O-])N1CCOC1=O	36960432	168327490	/nfs/dbraw/zinc/32/74/90/168327490.db2.gz	KCIFFECUJOEJFJ-BYPYZUCNSA-N	-1	0	159.141	-0.088	50	0		ABAARM
C[C@@H](C(=O)[O-])N1C(=O)CCC1=O	2451756	168327506	/nfs/dbraw/zinc/32/75/06/168327506.db2.gz	DCESWPKOLYIMNH-BYPYZUCNSA-N	-1	0	171.152	-0.392	50	0	in-vitro	ABAARM
C[C@@H](C(=O)[O-])N1C(=O)C=CC1=O	807147	168327575	/nfs/dbraw/zinc/32/75/75/168327575.db2.gz	MDNSLPICAWKNAG-BYPYZUCNSA-N	-1	0	169.136	-0.616	50	0		ABAARM
C[C@@H](C(=O)[O-])S(C)(=O)=O	19433832	168327637	/nfs/dbraw/zinc/32/76/37/168327637.db2.gz	RBKUOSVTNSIAAB-VKHMYHEASA-N	-1	0	152.171	-0.496	50	0	in-vitro	ABAARM
C[C@@H](C(=O)[O-])N1CCOCC1	3866553	168328589	/nfs/dbraw/zinc/32/85/89/168328589.db2.gz	WEJKUVSYIGOBAR-LURJTMIESA-N	-1	0	159.185	-0.208	50	0	in-vitro	ABAARM
C[C@@H](C(=O)[O-])n1cc(C(N)=O)cn1	20315905	168329332	/nfs/dbraw/zinc/32/93/32/168329332.db2.gz	MUEIZBRJMAYLPK-BYPYZUCNSA-N	-1	0	183.167	-0.372	50	0		ABAARM
C[C@@H](C(=O)[O-])n1ccc(C(N)=O)n1	20315914	168329545	/nfs/dbraw/zinc/32/95/45/168329545.db2.gz	OFLYWKBGGWFGRP-BYPYZUCNSA-N	-1	0	183.167	-0.372	50	0		ABAARM
C[C@@H](C(=O)[O-])n1cnnn1	32500131	168329597	/nfs/dbraw/zinc/32/95/97/168329597.db2.gz	ZFQPVPQCMQGGHT-VKHMYHEASA-N	-1	0	142.118	-0.681	50	0	in-vitro	ABAARM
C[C@@H](C(=O)[O-])n1cncn1	13479947	168329801	/nfs/dbraw/zinc/32/98/01/168329801.db2.gz	ZRELDOABWMTCKN-BYPYZUCNSA-N	-1	0	141.130	-0.076	50	0	in-vitro	ABAARM
C[C@@H](CC(=O)[O-])C(N)=O	77260148	168332935	/nfs/dbraw/zinc/33/29/35/168332935.db2.gz	OAMWNDMMJLINIH-VKHMYHEASA-N	-1	0	131.131	-0.418	50	0	in-vitro	ABAARM
C[C@@H](CC(=O)[O-])NC(N)=O	13547997	168334988	/nfs/dbraw/zinc/33/49/88/168334988.db2.gz	KEKWHWDFMALYBU-VKHMYHEASA-N	-1	0	146.146	-0.482	50	0		ABAARM
C[C@@H](CC(=O)[O-])NN	88189436	168335038	/nfs/dbraw/zinc/33/50/38/168335038.db2.gz	RHZXQCDIDDRORL-VKHMYHEASA-N	-1	0	118.136	-0.687	50	0	in-vitro	ABAARM
C[C@@H](CC(N)=O)C(=O)[O-]	38391883	168335194	/nfs/dbraw/zinc/33/51/94/168335194.db2.gz	APLDKCVZGJSYQQ-VKHMYHEASA-N	-1	0	131.131	-0.418	50	0	in-vitro	ABAARM
C[C@@H](CC(=O)[O-])[C@@H]([NH3+])C(=O)[O-]	1672630	168336131	/nfs/dbraw/zinc/33/61/31/168336131.db2.gz	FHJNAFIJPFGZRI-WVZVXSGGSA-N	-1	0	161.157	-0.491	50	0	in-vivo	ABAARM
C[C@@H](CNC(N)=O)C(=O)[O-]	94437770	168347875	/nfs/dbraw/zinc/34/78/75/168347875.db2.gz	PHENTZNALBMCQD-VKHMYHEASA-N	-1	0	146.146	-0.211	50	0	endogenous,in-man	ABAARM
C[C@@H](CO)C(=O)[O-]	895526	168349164	/nfs/dbraw/zinc/34/91/64/168349164.db2.gz	DBXBTMSZEOQQDU-VKHMYHEASA-N	-1	0	104.105	-0.301	50	0	endogenous,in-man	ABAARM
C[C@@H](CS(C)(=O)=O)C(=O)[O-]	38063430	168352444	/nfs/dbraw/zinc/35/24/44/168352444.db2.gz	AUWZNFBJMNOSEW-BYPYZUCNSA-N	-1	0	166.198	-0.248	50	0	in-vitro	ABAARM
C[C@@H](Cn1cncn1)C(=O)[O-]	4502560	168356860	/nfs/dbraw/zinc/35/68/60/168356860.db2.gz	OVRXBUIJPGFSBE-YFKPBYRVSA-N	-1	0	155.157	-0.001	50	0	in-vitro	ABAARM
C[C@@H]([NH3+])P(=O)([O-])[O-]	4038018	168366483	/nfs/dbraw/zinc/36/64/83/168366483.db2.gz	UIQSKEDQPSEGAU-REOHCLBHSA-N	-1	0	125.064	-0.531	50	0	biogenic,in-vitro	ABAARM
C[C@@H](NC(N)=O)C(=O)[O-]	82071078	168373422	/nfs/dbraw/zinc/37/34/22/168373422.db2.gz	LUSWEUMSEVLFEQ-UWTATZPHSA-N	-1	0	132.119	-0.458	50	0	endogenous,in-vivo	ABAARM
C[C@@H](NC(=O)C1CC1)C(=O)[O-]	11888758	168377808	/nfs/dbraw/zinc/37/78/08/168377808.db2.gz	UGLFYEZZYIHEJU-SCSAIBSYSA-N	-1	0	157.169	-0.014	50	0	in-vitro	ABAARM
C[C@@H](NC(=O)c1cnn(C)c1)C(=O)[O-]	20215790	168377849	/nfs/dbraw/zinc/37/78/49/168377849.db2.gz	QEDYUOVQWISDPP-RXMQYKEDSA-N	-1	0	197.194	-0.377	50	0		ABAARM
C[C@@H]([NH2+]CC(=O)[O-])C(=O)[O-]	901840	168379130	/nfs/dbraw/zinc/37/91/30/168379130.db2.gz	XYUPSBLFPTWJLC-GSVOUGTGSA-N	-1	0	147.130	-0.866	50	0	in-vitro	ABAARM
C[C@@H](NS(C)(=O)=O)C(=O)[O-]	4992802	168384589	/nfs/dbraw/zinc/38/45/89/168384589.db2.gz	IVSHKPMKSXBARS-GSVOUGTGSA-N	-1	0	167.186	-0.991	50	0	in-vitro	ABAARM
C[C@@H](O)C(=O)[O-]	4658562	168387858	/nfs/dbraw/zinc/38/78/58/168387858.db2.gz	JVTAAEKCZFNVCJ-UWTATZPHSA-N	-1	0	90.078	-0.548	50	0	endogenous,fda	ABAARM
C[C@@H](O)CC(=O)[O-]	895486	168390245	/nfs/dbraw/zinc/39/02/45/168390245.db2.gz	WHBMMWSBFZVSSR-GSVOUGTGSA-N	-1	0	104.105	-0.158	50	0	endogenous,in-man	ABAARM
C[C@@H](O)CS(=O)(=O)[O-]	6491880	168396130	/nfs/dbraw/zinc/39/61/30/168396130.db2.gz	HSXUNHYXJWDLDK-GSVOUGTGSA-N	-1	0	140.160	-0.745	50	0		ABAARM
C[C@@H](O)S(=O)(=O)[O-]	31483964	168397155	/nfs/dbraw/zinc/39/71/55/168397155.db2.gz	WLXGQMVCYPUOLM-REOHCLBHSA-N	-1	0	126.133	-0.788	50	0		ABAARM
C[C@@H](O)[C@@H](NC(=O)C1CC1)C(=O)[O-]	21962306	168397299	/nfs/dbraw/zinc/39/72/99/168397299.db2.gz	UXASEZYLSKILAO-INEUFUBQSA-N	-1	0	187.195	-0.653	50	0		ABAARM
C[C@@H](O)[C@](C)(O)C(=O)[O-]	1731110	168398752	/nfs/dbraw/zinc/39/87/52/168398752.db2.gz	AOWPAWLEXIYETE-WUJLRWPWSA-N	-1	0	134.131	-0.797	50	0	endogenous,in-man	ABAARM
C[C@@H](O)[C@H](NC(=O)C1CC1)C(=O)[O-]	21962312	168398823	/nfs/dbraw/zinc/39/88/23/168398823.db2.gz	UXASEZYLSKILAO-XINAWCOVSA-N	-1	0	187.195	-0.653	50	0		ABAARM
C[C@@H](O)[C@@](C)(O)C(=O)[O-]	1731112	168398895	/nfs/dbraw/zinc/39/88/95/168398895.db2.gz	AOWPAWLEXIYETE-NQXXGFSBSA-N	-1	0	134.131	-0.797	50	0	endogenous,in-man	ABAARM
C[C@@H](O)c1cn(CC(=O)[O-])nn1	78210712	168401137	/nfs/dbraw/zinc/40/11/37/168401137.db2.gz	NEFLDPKMRIMEJL-SCSAIBSYSA-N	-1	0	171.156	-0.584	50	0	in-vitro	ABAARM
C[C@@H](Sc1nnnn1C)C(=O)[O-]	2538730	168405093	/nfs/dbraw/zinc/40/50/93/168405093.db2.gz	KZFCUJBAOQBABS-GSVOUGTGSA-N	-1	0	188.212	-0.225	50	0	in-vitro	ABAARM
C[C@@H]1CCN(C(=O)C(=O)[O-])C1	40726308	168429258	/nfs/dbraw/zinc/42/92/58/168429258.db2.gz	CPTDOGLZSBLGDF-RXMQYKEDSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
C[C@@H]1N(O)[C@@H](C(=O)[O-])N(O)C1(C)C	2271019	168481176	/nfs/dbraw/zinc/48/11/76/168481176.db2.gz	JBFPDHLWRMUSMI-CRCLSJGQSA-N	-1	0	190.199	-0.040	50	0		ABAARM
C[C@@](O)(C(=O)[O-])[C@H]1CCOC1	86186852	168496098	/nfs/dbraw/zinc/49/60/98/168496098.db2.gz	GZKKBIVLRCOXRB-FSPLSTOPSA-N	-1	0	160.169	-0.142	50	0	in-vitro	ABAARM
C[C@@](O)(C(=O)[O-])[C@@H]1CCOC1	86186849	168497193	/nfs/dbraw/zinc/49/71/93/168497193.db2.gz	GZKKBIVLRCOXRB-VDTYLAMSSA-N	-1	0	160.169	-0.142	50	0	in-vitro	ABAARM
C[C@@](O)(Cn1ccccc1=O)C(=O)[O-]	70713716	168498407	/nfs/dbraw/zinc/49/84/07/168498407.db2.gz	CZLHLNBYONOFSE-SECBINFHSA-N	-1	0	197.190	-0.316	50	0	in-vitro	ABAARM
C[C@H](C(=O)[O-])N1CCOC1=O	36960434	168515019	/nfs/dbraw/zinc/51/50/19/168515019.db2.gz	KCIFFECUJOEJFJ-SCSAIBSYSA-N	-1	0	159.141	-0.088	50	0		ABAARM
C[C@H](C(=O)[O-])n1cc(C(N)=O)cn1	20315909	168516530	/nfs/dbraw/zinc/51/65/30/168516530.db2.gz	MUEIZBRJMAYLPK-SCSAIBSYSA-N	-1	0	183.167	-0.372	50	0		ABAARM
C[C@H](CC(=O)[O-])NN	88189437	168522352	/nfs/dbraw/zinc/52/23/52/168522352.db2.gz	RHZXQCDIDDRORL-GSVOUGTGSA-N	-1	0	118.136	-0.687	50	0	in-vitro	ABAARM
C[C@H](O)[C@](C)(O)C(=O)[O-]	1731109	168585358	/nfs/dbraw/zinc/58/53/58/168585358.db2.gz	AOWPAWLEXIYETE-UCORVYFPSA-N	-1	0	134.131	-0.797	50	0	endogenous,in-man	ABAARM
C[C@H](OC=O)C(=O)[O-]	1599014	168587869	/nfs/dbraw/zinc/58/78/69/168587869.db2.gz	SMNIQIAQJNNYPC-VKHMYHEASA-N	-1	0	118.088	-0.368	50	0		ABAARM
CC1=C([O-])COC1=O	2173520	168591867	/nfs/dbraw/zinc/59/18/67/168591867.db2.gz	AWGPWASAORSKKR-VKHMYHEASA-N	-1	0	114.100	-0.252	50	0		ABAARM
C[C@H]1C(=O)OC[C@@H]1C(=O)[O-]	407943	168592861	/nfs/dbraw/zinc/59/28/61/168592861.db2.gz	WXUISPWOIMGQAO-DMTCNVIQSA-N	-1	0	144.126	-0.120	50	0	in-vitro	ABAARM
C[C@H]1N(O)[C@H](C(=O)[O-])N(O)C1(C)C	104821723	168666659	/nfs/dbraw/zinc/66/66/59/168666659.db2.gz	JBFPDHLWRMUSMI-UHNVWZDZSA-N	-1	0	190.199	-0.040	50	0		ABAARM
C[C@]([NH3+])(CCC(=O)[O-])C(=O)[O-]	1757297	168681488	/nfs/dbraw/zinc/68/14/88/168681488.db2.gz	QHSCIWIRXWFIGH-LURJTMIESA-N	-1	0	161.157	-0.347	50	0	in-vitro	ABAARM
C[C@](O)(C(=O)[O-])[C@H]1CCOC1	86186850	168682959	/nfs/dbraw/zinc/68/29/59/168682959.db2.gz	GZKKBIVLRCOXRB-CAHLUQPWSA-N	-1	0	160.169	-0.142	50	0	in-vitro	ABAARM
C[C@](O)(Cn1ccccc1=O)C(=O)[O-]	70713717	168683419	/nfs/dbraw/zinc/68/34/19/168683419.db2.gz	CZLHLNBYONOFSE-VIFPVBQESA-N	-1	0	197.190	-0.316	50	0	in-vitro	ABAARM
C[C@]1(C(=O)[O-])CCC(=O)N1	76575783	168684235	/nfs/dbraw/zinc/68/42/35/168684235.db2.gz	OGAOOVOPBAWHDG-ZCFIWIBFSA-N	-1	0	143.142	-0.260	50	0	biogenic,in-vitro	ABAARM
Cc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O	1683990	168705508	/nfs/dbraw/zinc/70/55/08/168705508.db2.gz	UQBMFARVSOQVQE-UHFFFAOYSA-N	-1	0	170.124	-0.930	50	0	biogenic,in-vitro	ABAARM
Cc1c(C(=O)[O-])nnn1C	967424	168707387	/nfs/dbraw/zinc/70/73/87/168707387.db2.gz	CTIOCGQJYWNIBA-UHFFFAOYSA-N	-1	0	141.130	-0.178	50	0	in-vitro	ABAARM
Cc1cc(O)c(C(=O)[O-])nn1	79701365	168724797	/nfs/dbraw/zinc/72/47/97/168724797.db2.gz	RGNVUHJJYMULLH-UHFFFAOYSA-N	-1	0	154.125	-0.223	50	0		ABAARM
Cc1cc(CC(=O)[O-])n[nH]c1=O	95742977	168753244	/nfs/dbraw/zinc/75/32/44/168753244.db2.gz	BOUCOHOJTKZQRY-UHFFFAOYSA-N	-1	0	168.152	-0.295	50	0		ABAARM
Cc1cc(CO)c(C(=O)[O-])c(=O)[nH]1	3177979	168757681	/nfs/dbraw/zinc/75/76/81/168757681.db2.gz	GULJVXYSRVVACP-UHFFFAOYSA-N	-1	0	183.163	-0.126	50	0		ABAARM
Cc1ccc(=O)n(CC(=O)[O-])n1	4384214	168797850	/nfs/dbraw/zinc/79/78/50/168797850.db2.gz	COOXMAGVIUSQDU-UHFFFAOYSA-N	-1	0	168.152	-0.364	50	0	in-vitro	ABAARM
Cc1cn(CC(=O)[O-])nc1N	70824982	168898960	/nfs/dbraw/zinc/89/89/60/168898960.db2.gz	WOBHTGCTMLLZTA-UHFFFAOYSA-N	-1	0	155.157	-0.142	50	0	in-vitro	ABAARM
Cc1cn(CCC(=O)[O-])c(=O)[nH]c1=O	1443183	168899368	/nfs/dbraw/zinc/89/93/68/168899368.db2.gz	HBKRWYGZVMKRGZ-UHFFFAOYSA-N	-1	0	198.178	-0.680	50	0		ABAARM
Cc1cn2nnc(C(=O)[O-])c2c(=O)[nH]1	96025140	168900881	/nfs/dbraw/zinc/90/08/81/168900881.db2.gz	PDMSZJSZLNINLN-UHFFFAOYSA-N	-1	0	194.150	-0.576	50	0		ABAARM
Cc1nc(C(=O)[O-])n[nH]1	22688521	168924062	/nfs/dbraw/zinc/92/40/62/168924062.db2.gz	QMTMACYGCXTDJL-UHFFFAOYSA-N	-1	0	127.103	-0.189	50	0	in-vitro	ABAARM
Cc1[nH]nc(C(=O)[O-])c1N	5544115	168924298	/nfs/dbraw/zinc/92/42/98/168924298.db2.gz	AYMPVHVKBHXODP-UHFFFAOYSA-N	-1	0	141.130	-0.001	50	0	in-vitro	ABAARM
Cc1n[n-]c(NC[C@H](C)O)nc1=O	17113127	168925683	/nfs/dbraw/zinc/92/56/83/168925683.db2.gz	OSJNDDOOEYZEDB-BYPYZUCNSA-N	-1	0	184.199	-0.734	50	0		ABAARM
Cc1[nH]nc(N)c1C(=O)[O-]	39083103	168926988	/nfs/dbraw/zinc/92/69/88/168926988.db2.gz	NVEXOWPDNZOTNV-UHFFFAOYSA-N	-1	0	141.130	-0.001	50	0	in-vitro	ABAARM
Cc1nc(N)[nH]c(=O)c1CC(=O)[O-]	5818092	168942830	/nfs/dbraw/zinc/94/28/30/168942830.db2.gz	RJXQOURJIQZYIP-UHFFFAOYSA-N	-1	0	183.167	-0.712	50	0	biogenic,in-vitro	ABAARM
Cc1nn(CC(=O)[O-])c(=N)s1	4396175	168985148	/nfs/dbraw/zinc/98/51/48/168985148.db2.gz	DRMAEETUQWNLFX-UHFFFAOYSA-N	-1	0	173.197	-0.183	50	0		ABAARM
Cc1nn(CCO)cc1C(=O)[O-]	32627617	168986920	/nfs/dbraw/zinc/98/69/20/168986920.db2.gz	BCPCUUMDQYCQNN-UHFFFAOYSA-N	-1	0	170.168	-0.118	50	0		ABAARM
Cc1nnn(CC(=O)[O-])n1	75528352	168995235	/nfs/dbraw/zinc/99/52/35/168995235.db2.gz	DTOQKZDTRDPFNQ-UHFFFAOYSA-N	-1	0	142.118	-0.934	50	0		ABAARM
Cc1nnc2n1C[C@H](C(=O)[O-])NC2	39114344	168995315	/nfs/dbraw/zinc/99/53/15/168995315.db2.gz	AULYYPACHHWSKY-RXMQYKEDSA-N	-1	0	182.183	-0.857	50	0		ABAARM
Cc1noc(COCC(=O)[O-])n1	20441092	169001812	/nfs/dbraw/zinc/00/18/12/169001812.db2.gz	HCLXDMHMZNTZMP-UHFFFAOYSA-N	-1	0	172.140	-0.021	50	0	in-vitro	ABAARM
Cc1nonc1C(=O)NCC(=O)[O-]	2573573	169004596	/nfs/dbraw/zinc/00/45/96/169004596.db2.gz	KMFMNUWENSCPHR-UHFFFAOYSA-N	-1	0	185.139	-0.808	50	0	in-vitro	ABAARM
Cc1o[n-]c(=O)c1C[C@@H]([NH3+])C(=O)[O-]	3870314	169007295	/nfs/dbraw/zinc/00/72/95/169007295.db2.gz	UUDAMDVQRQNNHZ-RXMQYKEDSA-N	-1	0	186.167	-0.769	50	0	in-vivo	ABAARM
Cc1o[n-]c(=O)c1C[C@H]([NH3+])C(=O)[O-]	2047472	169008405	/nfs/dbraw/zinc/00/84/05/169008405.db2.gz	UUDAMDVQRQNNHZ-YFKPBYRVSA-N	-1	0	186.167	-0.769	50	0	in-vivo	ABAARM
Cc1oncc1C(=O)NCC(=O)[O-]	12879690	169012631	/nfs/dbraw/zinc/01/26/31/169012631.db2.gz	WTYRDMBLJXBKGB-UHFFFAOYSA-N	-1	0	184.151	-0.203	50	0		ABAARM
Cn1[n-]c(=O)c2nccnc2c1=O	9339788	169027174	/nfs/dbraw/zinc/02/71/74/169027174.db2.gz	PYUBLQHYYQQNEF-UHFFFAOYSA-N	-1	0	178.151	-0.983	50	0	in-vitro	ABAARM
Cn1[n-]c(=O)c2ncccc2c1=O	1735192	169027203	/nfs/dbraw/zinc/02/72/03/169027203.db2.gz	GYQOMGQKAPSSKZ-UHFFFAOYSA-N	-1	0	177.163	-0.378	50	0		ABAARM
Cn1[n-]cc2c(=O)nnnc1-2	100493980	169028661	/nfs/dbraw/zinc/02/86/61/169028661.db2.gz	DEHNKFJTCDXRNX-UHFFFAOYSA-N	-1	0	151.129	-0.997	50	0	in-vitro	ABAARM
Cn1[n-]cc2c(=O)ncnc1-2	100243425	169029296	/nfs/dbraw/zinc/02/92/96/169029296.db2.gz	FSJBIRZQBJYDCX-UHFFFAOYSA-N	-1	0	150.141	-0.392	50	0		ABAARM
Cn1c(C(=O)[O-])c[nH]c1=O	63110830	169031550	/nfs/dbraw/zinc/03/15/50/169031550.db2.gz	PGJUXVGLUCTBMN-UHFFFAOYSA-N	-1	0	142.114	-0.588	50	0	in-vitro	ABAARM
Cn1c(N)c(C(=O)[O-])cnc1=O	5424162	169033624	/nfs/dbraw/zinc/03/36/24/169033624.db2.gz	KAPYSFLLPGNWII-UHFFFAOYSA-N	-1	0	169.140	-0.939	50	0	in-vitro	ABAARM
Cn1c(N)nnc1SCC(=O)[O-]	49125550	169034977	/nfs/dbraw/zinc/03/49/77/169034977.db2.gz	FBJMUERGRCRMQO-UHFFFAOYSA-N	-1	0	188.212	-0.426	50	0	in-vitro	ABAARM
Cn1c(=O)cc(C(=O)[O-])[nH]c1=O	12336320	169035496	/nfs/dbraw/zinc/03/54/96/169035496.db2.gz	LGTFSSBMBDGRNE-UHFFFAOYSA-N	-1	0	170.124	-0.816	50	0		ABAARM
Cn1cc(C(N)=O)c(C(=O)[O-])n1	20315895	169035885	/nfs/dbraw/zinc/03/58/85/169035885.db2.gz	PBBNCANRNMTFNY-UHFFFAOYSA-N	-1	0	169.140	-0.783	50	0		ABAARM
Cn1cc(C(N)=O)cc1C(=O)[O-]	38582958	169035952	/nfs/dbraw/zinc/03/59/52/169035952.db2.gz	MFDNDVAWZIXTQG-UHFFFAOYSA-N	-1	0	168.152	-0.178	50	0		ABAARM
Cn1cc(C2=NO[C@@H](C(=O)[O-])C2)cn1	4487224	169036079	/nfs/dbraw/zinc/03/60/79/169036079.db2.gz	VLRMILATAWJGMK-SSDOTTSWSA-N	-1	0	195.178	-0.002	50	0		ABAARM
Cn1cc(C(=O)[O-])c(N)n1	35937644	169036226	/nfs/dbraw/zinc/03/62/26/169036226.db2.gz	HWHYJHNAHXOFAA-UHFFFAOYSA-N	-1	0	141.130	-0.300	50	0	in-vitro	ABAARM
Cn1cc(C(=O)[O-])[nH]c1=O	20439268	169036248	/nfs/dbraw/zinc/03/62/48/169036248.db2.gz	QMLSYUCAVAOMNN-UHFFFAOYSA-N	-1	0	142.114	-0.588	50	0	in-vitro	ABAARM
Cn1cc(C(=O)[O-])cnc1=O	39066405	169036362	/nfs/dbraw/zinc/03/63/62/169036362.db2.gz	MCODEKXQAWLEFI-UHFFFAOYSA-N	-1	0	154.125	-0.522	50	0		ABAARM
Cn1cc(C(=O)[O-])nn1	20446453	169036433	/nfs/dbraw/zinc/03/64/33/169036433.db2.gz	SBUXBHALPHVDFT-UHFFFAOYSA-N	-1	0	127.103	-0.487	50	0		ABAARM
Cn1cc(C(=O)[O-])c(O)cc1=O	65336717	169036445	/nfs/dbraw/zinc/03/64/45/169036445.db2.gz	CYHGSUODHZDQER-UHFFFAOYSA-N	-1	0	169.136	-0.211	50	0		ABAARM
Cn1cc(C(=O)[O-])n(C)c1=O	67351082	169036690	/nfs/dbraw/zinc/03/66/90/169036690.db2.gz	KEJXACDCOMURLL-UHFFFAOYSA-N	-1	0	156.141	-0.578	50	0	in-vitro	ABAARM
Cn1cc(C(=O)[O-])c(C(N)=O)n1	20315900	169036755	/nfs/dbraw/zinc/03/67/55/169036755.db2.gz	ODAZJONFJMSTSQ-UHFFFAOYSA-N	-1	0	169.140	-0.783	50	0		ABAARM
Cn1cc(/C=C2/NC(=O)[N-]C2=O)cn1	6925497	169036777	/nfs/dbraw/zinc/03/67/77/169036777.db2.gz	SUKVKHHQAOVCIE-QHHAFSJGSA-N	-1	0	192.178	-0.400	50	0		ABAARM
Cn1cc(C(=O)C(=O)[O-])cn1	19428660	169037204	/nfs/dbraw/zinc/03/72/04/169037204.db2.gz	AIURWSUYOAFKMN-UHFFFAOYSA-N	-1	0	154.125	-0.313	50	0	in-vitro	ABAARM
Cn1cc(/C=C2\NC(=O)[N-]C2=O)cn1	96118975	169037364	/nfs/dbraw/zinc/03/73/64/169037364.db2.gz	SUKVKHHQAOVCIE-KXFIGUGUSA-N	-1	0	192.178	-0.400	50	0		ABAARM
Cn1cc(C2=NO[C@H](C(=O)[O-])C2)cn1	4487223	169037502	/nfs/dbraw/zinc/03/75/02/169037502.db2.gz	VLRMILATAWJGMK-ZETCQYMHSA-N	-1	0	195.178	-0.002	50	0		ABAARM
Cn1cc(CC(=O)[O-])nn1	82838238	169038127	/nfs/dbraw/zinc/03/81/27/169038127.db2.gz	VZUKUQDSJGWMGB-UHFFFAOYSA-N	-1	0	141.130	-0.558	50	0		ABAARM
Cn1cc(C=O)c(C(=O)[O-])n1	58517649	169038880	/nfs/dbraw/zinc/03/88/80/169038880.db2.gz	NJFKLNYSBXLXQG-UHFFFAOYSA-N	-1	0	154.125	-0.069	50	0		ABAARM
Cn1cc(CCC(=O)[O-])nn1	82843873	169038998	/nfs/dbraw/zinc/03/89/98/169038998.db2.gz	TWNQWBBLAMCLMM-UHFFFAOYSA-N	-1	0	155.157	-0.168	50	0		ABAARM
Cn1cc(C[C@@H](O)C(=O)[O-])cn1	76164073	169039708	/nfs/dbraw/zinc/03/97/08/169039708.db2.gz	DHILZWVRMFHUQM-ZCFIWIBFSA-N	-1	0	170.168	-0.592	50	0	in-vitro	ABAARM
Cn1cc(N)c(C(=O)[O-])n1	2534276	169039762	/nfs/dbraw/zinc/03/97/62/169039762.db2.gz	JGYPVAYVRHNVDI-UHFFFAOYSA-N	-1	0	141.130	-0.300	50	0	in-vitro	ABAARM
Cn1cc(C[C@H](O)C(=O)[O-])cn1	76164072	169040192	/nfs/dbraw/zinc/04/01/92/169040192.db2.gz	DHILZWVRMFHUQM-LURJTMIESA-N	-1	0	170.168	-0.592	50	0	in-vitro	ABAARM
Cn1cc(NCC(=O)[O-])cn1	82713449	169040973	/nfs/dbraw/zinc/04/09/73/169040973.db2.gz	FBVQUHLPLYLVDR-UHFFFAOYSA-N	-1	0	155.157	-0.083	50	0	in-vitro	ABAARM
Cn1cc([C@@H](O)C(=O)[O-])cn1	40734058	169041984	/nfs/dbraw/zinc/04/19/84/169041984.db2.gz	YMYLQHUIUIEECR-RXMQYKEDSA-N	-1	0	156.141	-0.462	50	0	in-vitro	ABAARM
Cn1cc(OCC(=O)[O-])cn1	96510729	169042050	/nfs/dbraw/zinc/04/20/50/169042050.db2.gz	HSPXGRVQHKQRIE-UHFFFAOYSA-N	-1	0	156.141	-0.117	50	0	in-vitro	ABAARM
Cn1cc(S(=O)(=O)[O-])cn1	81146026	169042192	/nfs/dbraw/zinc/04/21/92/169042192.db2.gz	WHYASBKVZHKQTN-UHFFFAOYSA-N	-1	0	162.170	-0.333	50	0	in-vitro	ABAARM
Cn1cc([C@H](O)C(=O)[O-])cn1	40734055	169043372	/nfs/dbraw/zinc/04/33/72/169043372.db2.gz	YMYLQHUIUIEECR-YFKPBYRVSA-N	-1	0	156.141	-0.462	50	0	in-vitro	ABAARM
Cn1ccc(C(=O)[O-])c(O)c1=O	82401667	169044602	/nfs/dbraw/zinc/04/46/02/169044602.db2.gz	AUTKTIRQKUQXTL-UHFFFAOYSA-N	-1	0	169.136	-0.211	50	0		ABAARM
Cn1ccnc1-c1noc(=N)[n-]1	82162964	169052556	/nfs/dbraw/zinc/05/25/56/169052556.db2.gz	LVHFWYIOLUMXSI-UHFFFAOYSA-N	-1	0	165.156	-0.117	50	0	in-vitro	ABAARM
Cn1ccnc1[C@H](N)C(=O)[O-]	15443017	169053092	/nfs/dbraw/zinc/05/30/92/169053092.db2.gz	GPZQLERXSNGJLV-BYPYZUCNSA-N	-1	0	155.157	-0.496	50	0	biogenic	ABAARM
Cn1cnc(C(=O)[O-])c1N	3985038	169053841	/nfs/dbraw/zinc/05/38/41/169053841.db2.gz	IFTRCZCLLFSZHS-UHFFFAOYSA-N	-1	0	141.130	-0.300	50	0		ABAARM
Cn1cnc(C(=O)[O-])n1	40448574	169053866	/nfs/dbraw/zinc/05/38/66/169053866.db2.gz	PMEKKJJZHNQEIZ-UHFFFAOYSA-N	-1	0	127.103	-0.487	50	0	in-vitro	ABAARM
Cn1ccnc1[C@@H](N)C(=O)[O-]	15443016	169054200	/nfs/dbraw/zinc/05/42/00/169054200.db2.gz	GPZQLERXSNGJLV-SCSAIBSYSA-N	-1	0	155.157	-0.496	50	0	biogenic	ABAARM
Cn1ccnc1S(=O)(=O)[O-]	10382596	169054399	/nfs/dbraw/zinc/05/43/99/169054399.db2.gz	HXVPOEBBDBQCNP-UHFFFAOYSA-N	-1	0	162.170	-0.333	50	0		ABAARM
Cn1cnc(N)c1C(=O)[O-]	77271318	169054972	/nfs/dbraw/zinc/05/49/72/169054972.db2.gz	JFPJOQALCDNLKG-UHFFFAOYSA-N	-1	0	141.130	-0.300	50	0	in-vitro	ABAARM
Cn1cnc2[nH]c(=O)cc(C(=O)[O-])c21	82388497	169055187	/nfs/dbraw/zinc/05/51/87/169055187.db2.gz	XSZORSJMHRMVDG-UHFFFAOYSA-N	-1	0	193.162	-0.040	50	0	in-vitro	ABAARM
Cn1cnc2c1[C@@H](C(=O)[O-])CC(=O)N2	238855414	169055292	/nfs/dbraw/zinc/05/52/92/169055292.db2.gz	RPQDJHKKMMHHAZ-BYPYZUCNSA-N	-1	0	195.178	-0.070	50	0		ABAARM
Cn1cnc2c1[C@H](C(=O)[O-])CC(=O)N2	238855415	169056068	/nfs/dbraw/zinc/05/60/68/169056068.db2.gz	RPQDJHKKMMHHAZ-SCSAIBSYSA-N	-1	0	195.178	-0.070	50	0		ABAARM
Cn1cnc2onc(C(=O)[O-])c2c1=O	32920051	169057504	/nfs/dbraw/zinc/05/75/04/169057504.db2.gz	UCEPHUOIZFUAJA-UHFFFAOYSA-N	-1	0	195.134	-0.380	50	0	in-vitro	ABAARM
Cn1cncc1[C@@H](O)C(=O)[O-]	74342609	169057519	/nfs/dbraw/zinc/05/75/19/169057519.db2.gz	UMMKOMVOZQQDRP-RXMQYKEDSA-N	-1	0	156.141	-0.462	50	0	in-vitro	ABAARM
Cn1cncc(C(=O)[O-])c1=O	39066362	169057523	/nfs/dbraw/zinc/05/75/23/169057523.db2.gz	JJNBMNOFEWLXRC-UHFFFAOYSA-N	-1	0	154.125	-0.522	50	0		ABAARM
Cn1cnnc1C(=O)[O-]	95642133	169057979	/nfs/dbraw/zinc/05/79/79/169057979.db2.gz	VWDMYHWYTOQKHH-UHFFFAOYSA-N	-1	0	127.103	-0.487	50	0		ABAARM
Cn1cncc1C(=O)C(=O)[O-]	82407173	169058495	/nfs/dbraw/zinc/05/84/95/169058495.db2.gz	VMMOOJKNMJQLEU-UHFFFAOYSA-N	-1	0	154.125	-0.313	50	0	in-vitro	ABAARM
Cn1cnn(CCC(=O)[O-])c1=O	76598429	169058679	/nfs/dbraw/zinc/05/86/79/169058679.db2.gz	QSFBZXPNYMGMMW-UHFFFAOYSA-N	-1	0	171.156	-0.944	50	0	in-vitro	ABAARM
Cn1cncc1[C@H](O)C(=O)[O-]	74342608	169058808	/nfs/dbraw/zinc/05/88/08/169058808.db2.gz	UMMKOMVOZQQDRP-YFKPBYRVSA-N	-1	0	156.141	-0.462	50	0	in-vitro	ABAARM
Cn1cnnc1S(=O)(=O)[O-]	5578428	169059240	/nfs/dbraw/zinc/05/92/40/169059240.db2.gz	JXBIWKLGRGUOTL-UHFFFAOYSA-N	-1	0	163.158	-0.938	50	0	in-vitro	ABAARM
Cn1cnnc1SCC(=O)[O-]	1323929	169059504	/nfs/dbraw/zinc/05/95/04/169059504.db2.gz	DYBWSXCOOHHRFY-UHFFFAOYSA-N	-1	0	173.197	-0.008	50	0	in-vitro	ABAARM
Cn1nc(Br)[n-]c1=O	49584970	169059900	/nfs/dbraw/zinc/05/99/00/169059900.db2.gz	JCBRCNSCPVADSI-UHFFFAOYSA-N	-1	0	177.989	-0.129	50	0	in-vitro	ABAARM
Cn1cnnc1CCC(=O)[O-]	19092349	169060378	/nfs/dbraw/zinc/06/03/78/169060378.db2.gz	BBTCDVHATAGJDI-UHFFFAOYSA-N	-1	0	155.157	-0.168	50	0	in-vitro	ABAARM
Cn1nc(C(=O)[O-])cc1C=O	39057717	169060787	/nfs/dbraw/zinc/06/07/87/169060787.db2.gz	ODPLFSCTCVMBMZ-UHFFFAOYSA-N	-1	0	154.125	-0.069	50	0		ABAARM
Cn1nc(C(N)=O)cc1C(=O)[O-]	2795090	169061128	/nfs/dbraw/zinc/06/11/28/169061128.db2.gz	LPEAIAYKERHVAW-UHFFFAOYSA-N	-1	0	169.140	-0.783	50	0		ABAARM
Cn1nc(Cl)[n-]c1=O	54956984	169061156	/nfs/dbraw/zinc/06/11/56/169061156.db2.gz	JQGIWFHUNHSWAC-UHFFFAOYSA-N	-1	0	133.538	-0.238	50	0	in-vitro	ABAARM
Cn1nc(C(=O)[O-])cc1N	12399026	169061212	/nfs/dbraw/zinc/06/12/12/169061212.db2.gz	BRXPDBOCAWXPLY-UHFFFAOYSA-N	-1	0	141.130	-0.300	50	0	in-vitro	ABAARM
Cn1nc(N)cc1C(=O)[O-]	12357796	169061250	/nfs/dbraw/zinc/06/12/50/169061250.db2.gz	UYTYLLQCQDBCDW-UHFFFAOYSA-N	-1	0	141.130	-0.300	50	0	in-vitro	ABAARM
Cn1[n-]c(=O)c(=O)[nH]c1=S	16696639	169061580	/nfs/dbraw/zinc/06/15/80/169061580.db2.gz	UMWWHOXOVPIGFD-UHFFFAOYSA-N	-1	0	159.170	-0.457	50	0	in-vitro	ABAARM
Cn1nc(C(=O)[O-])cc1C(N)=O	36644429	169061732	/nfs/dbraw/zinc/06/17/32/169061732.db2.gz	LCEHKAOXBXVXDL-UHFFFAOYSA-N	-1	0	169.140	-0.783	50	0		ABAARM
Cn1nc(C(=O)[O-])ccc1=O	3249589	169062142	/nfs/dbraw/zinc/06/21/42/169062142.db2.gz	VSWNRKPYWTWWBV-UHFFFAOYSA-N	-1	0	154.125	-0.522	50	0	in-vitro	ABAARM
Cn1nc(C=O)cc1C(=O)[O-]	39057716	169062183	/nfs/dbraw/zinc/06/21/83/169062183.db2.gz	UUKTVALKHIMMHN-UHFFFAOYSA-N	-1	0	154.125	-0.069	50	0		ABAARM
Cn1ncc(C(N)=O)c1C(=O)[O-]	20315892	169062648	/nfs/dbraw/zinc/06/26/48/169062648.db2.gz	UAKJCPBNPZVVFY-UHFFFAOYSA-N	-1	0	169.140	-0.783	50	0	in-vitro	ABAARM
Cn1ncc(C(=O)[O-])c1N	19850925	169062790	/nfs/dbraw/zinc/06/27/90/169062790.db2.gz	NVRCXLPKLCKSSN-UHFFFAOYSA-N	-1	0	141.130	-0.300	50	0	in-vitro	ABAARM
Cn1ncc(C(=O)[O-])c1C(N)=O	20315887	169062807	/nfs/dbraw/zinc/06/28/07/169062807.db2.gz	ZHOSBYPCBWCJAG-UHFFFAOYSA-N	-1	0	169.140	-0.783	50	0		ABAARM
Cn1ncc(C(=O)[O-])n1	82522260	169062990	/nfs/dbraw/zinc/06/29/90/169062990.db2.gz	GFNZYOVVRMWTOF-UHFFFAOYSA-N	-1	0	127.103	-0.487	50	0	in-vitro	ABAARM
Cn1[nH]c(=O)cc1C(=O)[O-]	75528339	169063038	/nfs/dbraw/zinc/06/30/38/169063038.db2.gz	SLVOOWWSQZFRPK-UHFFFAOYSA-N	-1	0	142.114	-0.176	50	0		ABAARM
Cn1[n-]c(=O)ccc1=O	17744645	169063211	/nfs/dbraw/zinc/06/32/11/169063211.db2.gz	UAECOHJYXUJDOF-UHFFFAOYSA-N	-1	0	126.115	-0.514	50	0		ABAARM
Cn1ncc(C(=O)[O-])c1-n1cnnc1	51332600	169063353	/nfs/dbraw/zinc/06/33/53/169063353.db2.gz	NWETVKVTCNAJCO-UHFFFAOYSA-N	-1	0	193.166	-0.301	50	0	in-vitro	ABAARM
Cn1ncc(CCC(=O)[O-])n1	239591349	169063936	/nfs/dbraw/zinc/06/39/36/169063936.db2.gz	BAZKYDVZODLMSN-UHFFFAOYSA-N	-1	0	155.157	-0.168	50	0		ABAARM
Cn1ncc(C(=O)[O-])c1C=O	82407169	169064058	/nfs/dbraw/zinc/06/40/58/169064058.db2.gz	QWELNTQUYLGXCZ-UHFFFAOYSA-N	-1	0	154.125	-0.069	50	0		ABAARM
Cn1ncc2c(O)c(C(=O)[O-])cnc21	3852621	169065703	/nfs/dbraw/zinc/06/57/03/169065703.db2.gz	KAFMRRZHGGINJG-UHFFFAOYSA-N	-1	0	193.162	-0.040	50	0		ABAARM
Cn1ncc(N)c1C(=O)[O-]	2534273	169065724	/nfs/dbraw/zinc/06/57/24/169065724.db2.gz	KMLOGBKLHVLMHE-UHFFFAOYSA-N	-1	0	141.130	-0.300	50	0	in-vitro	ABAARM
Cn1nccc(C(=O)[O-])c1=O	16698074	169066692	/nfs/dbraw/zinc/06/66/92/169066692.db2.gz	RZXOWMGNNLWTAE-UHFFFAOYSA-N	-1	0	154.125	-0.522	50	0		ABAARM
Cn1ncnc1CC(=O)[O-]	54498740	169067386	/nfs/dbraw/zinc/06/73/86/169067386.db2.gz	FEHVWPPTUKNGON-UHFFFAOYSA-N	-1	0	141.130	-0.558	50	0	in-vitro	ABAARM
Cn1nnc(C(=O)[O-])c1N	95761717	169068118	/nfs/dbraw/zinc/06/81/18/169068118.db2.gz	MOXBGGNXVOSXMZ-UHFFFAOYSA-N	-1	0	142.118	-0.905	50	0		ABAARM
Cn1ncnc1COCC(=O)[O-]	54498739	169068574	/nfs/dbraw/zinc/06/85/74/169068574.db2.gz	KWJREEMWBFAZOR-UHFFFAOYSA-N	-1	0	171.156	-0.584	50	0	in-vitro	ABAARM
Cn1ncnc1C(=O)[O-]	40447982	169068644	/nfs/dbraw/zinc/06/86/44/169068644.db2.gz	RALLMKCACFMPNR-UHFFFAOYSA-N	-1	0	127.103	-0.487	50	0	in-vitro	ABAARM
Cn1nnnc1SCC(=O)[O-]	2578557	169069268	/nfs/dbraw/zinc/06/92/68/169069268.db2.gz	SAKPCQKTTXWGQA-UHFFFAOYSA-N	-1	0	174.185	-0.613	50	0	in-vitro	ABAARM
Cn1nn[n-]c1=S	14246972	169069309	/nfs/dbraw/zinc/06/93/09/169069309.db2.gz	XOHZHMUQBFJTNH-UHFFFAOYSA-N	-1	0	116.149	-0.501	50	0	in-vitro	ABAARM
Cn1nncc1C(=O)[O-]	62298114	169069338	/nfs/dbraw/zinc/06/93/38/169069338.db2.gz	LQNKEDJEXCZEBP-UHFFFAOYSA-N	-1	0	127.103	-0.487	50	0		ABAARM
Cn1nnc2c1NCC[C@@H]2C(=O)[O-]	170619272	169069369	/nfs/dbraw/zinc/06/93/69/169069369.db2.gz	JFQNURHEPZHBEY-BYPYZUCNSA-N	-1	0	182.183	-0.201	50	0		ABAARM
Cn1nnnc1SCCC(=O)[O-]	4343597	169069396	/nfs/dbraw/zinc/06/93/96/169069396.db2.gz	DCMWNNYAWPGTDB-UHFFFAOYSA-N	-1	0	188.212	-0.223	50	0	in-vitro	ABAARM
Cn1nnc2c1NCC[C@H]2C(=O)[O-]	170619271	169069497	/nfs/dbraw/zinc/06/94/97/169069497.db2.gz	JFQNURHEPZHBEY-SCSAIBSYSA-N	-1	0	182.183	-0.201	50	0		ABAARM
Cn1nncc1CC(=O)[O-]	62298117	169069513	/nfs/dbraw/zinc/06/95/13/169069513.db2.gz	MYNNCUHGAIAQDS-UHFFFAOYSA-N	-1	0	141.130	-0.558	50	0		ABAARM
Cn1oc(C(=O)[O-])cc1=O	84230582	169069601	/nfs/dbraw/zinc/06/96/01/169069601.db2.gz	TXZAVECFEDUDCB-UHFFFAOYSA-N	-1	0	143.098	-0.324	50	0	in-vitro	ABAARM
Cc1[nH]c(=O)ncc1C(=O)[O-]	1040517	168931227	/nfs/dbraw/zinc/93/12/27/168931227.db2.gz	CUECEAQETPETQR-UHFFFAOYSA-N	-1	0	154.125	-0.223	50	0	in-vitro	ABAARM
Cc1nc(C(=O)[O-])c[nH]c1=O	72190326	168931477	/nfs/dbraw/zinc/93/14/77/168931477.db2.gz	KVPFULCLPBUYNC-UHFFFAOYSA-N	-1	0	154.125	-0.223	50	0	in-vitro	ABAARM
Cc1nc(C(=O)[O-])cc(=O)[nH]1	4715097	168932761	/nfs/dbraw/zinc/93/27/61/168932761.db2.gz	JCAQKHMWADMPHS-UHFFFAOYSA-N	-1	0	154.125	-0.223	50	0	in-vitro	ABAARM
N#C[N-]C(N)=O	6661263	169106591	/nfs/dbraw/zinc/10/65/91/169106591.db2.gz	GIVGDJZVMHYWDM-UHFFFAOYSA-N	-1	0	85.066	-0.864	50	0		ABAARM
NC(=O)NCCC(=O)[O-]	82071923	169143228	/nfs/dbraw/zinc/14/32/28/169143228.db2.gz	JSJWCHRYRHKBBW-UHFFFAOYSA-N	-1	0	132.119	-0.457	50	0	endogenous,in-man	ABAARM
N=C1NC(=O)C[C@H](C(=O)[O-])S1	5142902	169144241	/nfs/dbraw/zinc/14/42/41/169144241.db2.gz	VVWUMKXFIHHFOT-UWTATZPHSA-N	-1	0	174.181	-0.373	50	0	in-vitro	ABAARM
N=C1NC(=O)[C@@H](C(=O)[O-])S1	14001687	169144557	/nfs/dbraw/zinc/14/45/57/169144557.db2.gz	ZXWOWIXKGGDVOS-SFOWXEAESA-N	-1	0	160.154	-0.763	50	0		ABAARM
N=C1NC(=O)[C@H](CC(=O)[O-])S1	4015293	169144990	/nfs/dbraw/zinc/14/49/90/169144990.db2.gz	IFUXBSJTQXUMSX-REOHCLBHSA-N	-1	0	174.181	-0.373	50	0	in-vitro	ABAARM
N=C1NC(=O)[C@@H](CC(=O)[O-])S1	9329420	169145065	/nfs/dbraw/zinc/14/50/65/169145065.db2.gz	IFUXBSJTQXUMSX-UWTATZPHSA-N	-1	0	174.181	-0.373	50	0	in-vitro	ABAARM
N=C1NC(=O)C[C@@H](C(=O)[O-])S1	3905141	169145136	/nfs/dbraw/zinc/14/51/36/169145136.db2.gz	VVWUMKXFIHHFOT-REOHCLBHSA-N	-1	0	174.181	-0.373	50	0	in-vitro	ABAARM
N=C1NC(=O)[C@H](C(=O)[O-])S1	14001685	169145264	/nfs/dbraw/zinc/14/52/64/169145264.db2.gz	ZXWOWIXKGGDVOS-PVQJCKRUSA-N	-1	0	160.154	-0.763	50	0		ABAARM
NC(=O)C(F)(F)C(=O)[O-]	1615140	169145744	/nfs/dbraw/zinc/14/57/44/169145744.db2.gz	FUMUYQOLZRPWPQ-UHFFFAOYSA-N	-1	0	139.057	-0.808	50	0	in-vitro	ABAARM
NC(=O)C1(C(=O)[O-])CC1	155796	169145845	/nfs/dbraw/zinc/14/58/45/169145845.db2.gz	SDHXFKBMHSJXHA-UHFFFAOYSA-N	-1	0	129.115	-0.664	50	0	in-vitro	ABAARM
NC(=O)C1(C(=O)[O-])CCC1	2599094	169146249	/nfs/dbraw/zinc/14/62/49/169146249.db2.gz	IMVNGQDQHJICRV-UHFFFAOYSA-N	-1	0	143.142	-0.273	50	0	in-vitro	ABAARM
NC(=O)/C=C/C(=O)[O-]	901052	169146295	/nfs/dbraw/zinc/14/62/95/169146295.db2.gz	FSQQTNAZHBEJLS-OWOJBTEDSA-N	-1	0	115.088	-0.888	50	0	endogenous,in-vitro	ABAARM
NC(=O)/C=C\C(=O)[O-]	12362022	169146382	/nfs/dbraw/zinc/14/63/82/169146382.db2.gz	FSQQTNAZHBEJLS-UPHRSURJSA-N	-1	0	115.088	-0.888	50	0	endogenous,in-vitro	ABAARM
NC(=O)CCC(=O)[O-]	1718820	169147394	/nfs/dbraw/zinc/14/73/94/169147394.db2.gz	JDVPQXZIJDEHAN-UHFFFAOYSA-N	-1	0	117.104	-0.664	50	0	in-vitro	ABAARM
NC(=O)CCCC(=O)[O-]	5112884	169147854	/nfs/dbraw/zinc/14/78/54/169147854.db2.gz	GTFMAONWNTUZEW-UHFFFAOYSA-N	-1	0	131.131	-0.273	50	0	in-vitro	ABAARM
NC(=O)CSCC(=O)[O-]	1612017	169152492	/nfs/dbraw/zinc/15/24/92/169152492.db2.gz	VUPWPHSXGCYTPV-UHFFFAOYSA-N	-1	0	149.171	-0.711	50	0	in-vitro	ABAARM
NC(=O)COc1cccnc1C(=O)[O-]	42393881	169152715	/nfs/dbraw/zinc/15/27/15/169152715.db2.gz	KEKHFXWZLDUEHK-UHFFFAOYSA-N	-1	0	196.162	-0.356	50	0		ABAARM
NC(=O)CSCCC(=O)[O-]	19687427	169152906	/nfs/dbraw/zinc/15/29/06/169152906.db2.gz	NPYLQGLCFWKKQV-UHFFFAOYSA-N	-1	0	163.198	-0.320	50	0	in-vitro	ABAARM
NC(=O)Cn1ccc(C(=O)[O-])n1	2726898	169154636	/nfs/dbraw/zinc/15/46/36/169154636.db2.gz	ONWJVXHAPRRFJY-UHFFFAOYSA-N	-1	0	169.140	-0.933	50	0		ABAARM
NC(=O)Cn1cc(C(=O)[O-])cn1	20217898	169154686	/nfs/dbraw/zinc/15/46/86/169154686.db2.gz	IWRZMDGLBLDHNZ-UHFFFAOYSA-N	-1	0	169.140	-0.933	50	0		ABAARM
NC(=O)N/C=C/C(=O)[O-]	12658525	169155361	/nfs/dbraw/zinc/15/53/61/169155361.db2.gz	JDSSVQWHYUVDDF-OWOJBTEDSA-N	-1	0	130.103	-0.747	50	0	biogenic	ABAARM
NC(=O)N1CCC[C@H](C(=O)[O-])C1	4218550	169156035	/nfs/dbraw/zinc/15/60/35/169156035.db2.gz	CRCXZDRNTOBHLY-YFKPBYRVSA-N	-1	0	172.184	-0.138	50	0	in-vitro	ABAARM
NC(=O)N1CCC(C(=O)[O-])CC1	4206640	169156128	/nfs/dbraw/zinc/15/61/28/169156128.db2.gz	SIYQEPJUSPTPGW-UHFFFAOYSA-N	-1	0	172.184	-0.138	50	0	in-vitro	ABAARM
NC(=O)[N-]C(=O)C(F)(F)F	15830842	169156132	/nfs/dbraw/zinc/15/61/32/169156132.db2.gz	XQXVUQWCFHYDNA-UHFFFAOYSA-N	-1	0	156.063	-0.256	50	0		ABAARM
NC(=O)N1CCC[C@@H](C(=O)[O-])C1	4218551	169157130	/nfs/dbraw/zinc/15/71/30/169157130.db2.gz	CRCXZDRNTOBHLY-RXMQYKEDSA-N	-1	0	172.184	-0.138	50	0	in-vitro	ABAARM
NC(=O)NCCCCC(=O)[O-]	2087436	169157526	/nfs/dbraw/zinc/15/75/26/169157526.db2.gz	JKFZKHRPJOYSAM-UHFFFAOYSA-N	-1	0	160.173	-0.090	50	0	biogenic,in-vitro	ABAARM
NC(=O)NC1(C(=O)[O-])CC1	88613707	169158160	/nfs/dbraw/zinc/15/81/60/169158160.db2.gz	VECVSZDWIINWIK-UHFFFAOYSA-N	-1	0	144.130	-0.728	50	0	in-vitro	ABAARM
NC(=O)NCCCC(=O)[O-]	1781039	169158570	/nfs/dbraw/zinc/15/85/70/169158570.db2.gz	QYTWIMMLQKHPGL-UHFFFAOYSA-N	-1	0	146.146	-0.481	50	0	biogenic	ABAARM
NC(=O)[O-]	8383199	169159449	/nfs/dbraw/zinc/15/94/49/169159449.db2.gz	KXDHJXZQYSOELW-UHFFFAOYSA-N	-1	0	61.040	-0.377	50	0	endogenous,in-man	ABAARM
NC(=O)[C@@H]1CC[C@H]1C(=O)[O-]	39064324	169160486	/nfs/dbraw/zinc/16/04/86/169160486.db2.gz	VDJJUSIEPJADBA-QWWZWVQMSA-N	-1	0	143.142	-0.418	50	0	in-vitro	ABAARM
NC(=O)[C@@H]1CC[C@H](C(=O)[O-])O1	96034468	169160659	/nfs/dbraw/zinc/16/06/59/169160659.db2.gz	YRMFPCPZWAVWNH-IUYQGCFVSA-N	-1	0	159.141	-0.896	50	0		ABAARM
NC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	37461418	169160698	/nfs/dbraw/zinc/16/06/98/169160698.db2.gz	WYCFAOQMGVSOAG-GBXIJSLDSA-N	-1	0	129.115	-0.808	50	0	in-vitro	ABAARM
NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-]	4377573	169160740	/nfs/dbraw/zinc/16/07/40/169160740.db2.gz	JVBMCNHIFPWAOF-UCROKIRRSA-N	-1	0	181.191	-0.005	50	0		ABAARM
NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	37461416	169161531	/nfs/dbraw/zinc/16/15/31/169161531.db2.gz	WYCFAOQMGVSOAG-PWNYCUMCSA-N	-1	0	129.115	-0.808	50	0	in-vitro	ABAARM
NC(=O)[C@@H]1CC[C@@H]1C(=O)[O-]	39064322	169161731	/nfs/dbraw/zinc/16/17/31/169161731.db2.gz	VDJJUSIEPJADBA-DMTCNVIQSA-N	-1	0	143.142	-0.418	50	0	in-vitro	ABAARM
NC(=O)[C@H]1CC[C@@H]1C(=O)[O-]	39064325	169162773	/nfs/dbraw/zinc/16/27/73/169162773.db2.gz	VDJJUSIEPJADBA-IMJSIDKUSA-N	-1	0	143.142	-0.418	50	0	in-vitro	ABAARM
NC(=O)c1cc(=O)cc(C(=O)[O-])o1	44830536	169163422	/nfs/dbraw/zinc/16/34/22/169163422.db2.gz	ONNIMIBALRYTAC-UHFFFAOYSA-N	-1	0	183.119	-0.563	50	0	in-vitro	ABAARM
NC(=O)c1[nH]cnc1C(=O)[O-]	39057771	169163469	/nfs/dbraw/zinc/16/34/69/169163469.db2.gz	QUQAUBVKOVPUQO-UHFFFAOYSA-N	-1	0	155.113	-0.793	50	0	in-vitro	ABAARM
NC(=O)[C@H]1C[C@@H]1C(=O)[O-]	37461417	169163490	/nfs/dbraw/zinc/16/34/90/169163490.db2.gz	WYCFAOQMGVSOAG-HRFVKAFMSA-N	-1	0	129.115	-0.808	50	0	in-vitro	ABAARM
NC(=O)[C@H]1C[C@H]1C(=O)[O-]	37461415	169163836	/nfs/dbraw/zinc/16/38/36/169163836.db2.gz	WYCFAOQMGVSOAG-STHAYSLISA-N	-1	0	129.115	-0.808	50	0	in-vitro	ABAARM
NC(=O)[C@H]1[C@@H](C(=O)[O-])[C@@H]2C=C[C@H]1C2	4377574	169164010	/nfs/dbraw/zinc/16/40/10/169164010.db2.gz	JVBMCNHIFPWAOF-WNJXEPBRSA-N	-1	0	181.191	-0.005	50	0		ABAARM
NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	39064327	169164082	/nfs/dbraw/zinc/16/40/82/169164082.db2.gz	VDJJUSIEPJADBA-IUYQGCFVSA-N	-1	0	143.142	-0.418	50	0	in-vitro	ABAARM
NC(=O)c1c[nH]c(C(=O)[O-])c1	72297736	169164582	/nfs/dbraw/zinc/16/45/82/169164582.db2.gz	VNYDKAIREOKTED-UHFFFAOYSA-N	-1	0	154.125	-0.188	50	0	in-vitro	ABAARM
NC(=O)c1cc(C(=O)[O-])c[nH]1	32628245	169164595	/nfs/dbraw/zinc/16/45/95/169164595.db2.gz	KDLHXSJAELVZGR-UHFFFAOYSA-N	-1	0	154.125	-0.188	50	0	in-vitro	ABAARM
NC(=O)c1cc(C(=O)[O-])ccn1	88189877	169164613	/nfs/dbraw/zinc/16/46/13/169164613.db2.gz	RIEKUXDEDZHANI-UHFFFAOYSA-N	-1	0	166.136	-0.121	50	0		ABAARM
NC(=S)NNC(=S)[S-]	16911639	169166470	/nfs/dbraw/zinc/16/64/70/169166470.db2.gz	WGXQCZBJLRYCHG-UHFFFAOYSA-N	-1	0	167.284	-0.461	50	0		ABAARM
[NH3+]C1(C(=O)[O-])CC(C(=O)[O-])C1	1616555	169169606	/nfs/dbraw/zinc/16/96/06/169169606.db2.gz	GGMYWPBNZXRMME-UHFFFAOYSA-N	-1	0	159.141	-0.737	50	0	in-vitro	ABAARM
N=C1NN=C(C(=O)[O-])CS1	25173253	169170784	/nfs/dbraw/zinc/17/07/84/169170784.db2.gz	LKJUCGFYGSUJQN-UHFFFAOYSA-N	-1	0	159.170	-0.512	50	0	in-vitro	ABAARM
[NH3+]CCCOP(=O)([O-])[O-]	5113447	169183964	/nfs/dbraw/zinc/18/39/64/169183964.db2.gz	KUQZVISZELWDNZ-UHFFFAOYSA-N	-1	0	155.090	-0.556	50	0	in-vivo	ABAARM
[NH3+]CCOP(=O)([O-])[O-]	3870166	169191995	/nfs/dbraw/zinc/19/19/95/169191995.db2.gz	SUHOOTKUPISOBE-UHFFFAOYSA-N	-1	0	141.063	-0.946	50	0	endogenous,in-man	ABAARM
[NH3+]CP(=O)([O-])[O-]	8418339	169201293	/nfs/dbraw/zinc/20/12/93/169201293.db2.gz	MGRVRXRGTBOSHW-UHFFFAOYSA-N	-1	0	111.037	-0.920	50	0	in-vitro	ABAARM
[NH3+]C[C@@H](CC(=O)[O-])C(=O)[O-]	83812767	169201628	/nfs/dbraw/zinc/20/16/28/169201628.db2.gz	QRRBOJUDIKPPLC-GSVOUGTGSA-N	-1	0	147.130	-0.879	50	0	in-vitro	ABAARM
[NH3+]C[C@H](CC(=O)[O-])C(=O)[O-]	38220250	169211750	/nfs/dbraw/zinc/21/17/50/169211750.db2.gz	QRRBOJUDIKPPLC-VKHMYHEASA-N	-1	0	147.130	-0.879	50	0	in-vitro	ABAARM
NN1C=C(C(=O)[O-])CS1	89229050	169233762	/nfs/dbraw/zinc/23/37/62/169233762.db2.gz	IEKFHJSADBWHIQ-UHFFFAOYSA-N	-1	0	146.171	-0.208	50	0		ABAARM
NNc1ncc(F)c(=O)[n-]1	87879892	169238531	/nfs/dbraw/zinc/23/85/31/169238531.db2.gz	WSNFLXFSGXIOOI-UHFFFAOYSA-N	-1	0	144.109	-0.805	50	0		ABAARM
NOCCCC(=O)[O-]	15042867	169239549	/nfs/dbraw/zinc/23/95/49/169239549.db2.gz	SVAAPFWNUGXEIM-UHFFFAOYSA-N	-1	0	119.120	-0.259	50	0	in-vitro	ABAARM
NOCCC(=O)[O-]	39253239	169240154	/nfs/dbraw/zinc/24/01/54/169240154.db2.gz	AFBSAFGEGKQVFR-UHFFFAOYSA-N	-1	0	105.093	-0.649	50	0	in-vitro	ABAARM
NS(=O)(=O)CCCC(=O)[O-]	2572488	169240420	/nfs/dbraw/zinc/24/04/20/169240420.db2.gz	OMPGKWICGUBROA-UHFFFAOYSA-N	-1	0	167.186	-0.860	50	0	in-vitro	ABAARM
NS(=O)(=O)c1cc(C(=O)[O-])co1	84239201	169240663	/nfs/dbraw/zinc/24/06/63/169240663.db2.gz	NMPQYEHXSISBPT-UHFFFAOYSA-N	-1	0	191.164	-0.375	50	0	in-vitro	ABAARM
NS(=O)(=O)CCCCCC(=O)[O-]	80820087	169240736	/nfs/dbraw/zinc/24/07/36/169240736.db2.gz	NSKZKCIYKKBCAS-UHFFFAOYSA-N	-1	0	195.240	-0.080	50	0	in-vitro	ABAARM
NS(=O)(=O)c1ccc(C(=O)[O-])o1	8731895	169240949	/nfs/dbraw/zinc/24/09/49/169240949.db2.gz	TWICVBFROQJBSY-UHFFFAOYSA-N	-1	0	191.164	-0.375	50	0	in-vitro	ABAARM
NS(=O)(=O)c1c[nH]c(C(=O)[O-])c1	20213435	169241242	/nfs/dbraw/zinc/24/12/42/169241242.db2.gz	DSRIAQJIFHUAEB-UHFFFAOYSA-N	-1	0	190.180	-0.640	50	0		ABAARM
N[C@@H](C(=O)[O-])C(F)(F)F	2047325	169241624	/nfs/dbraw/zinc/24/16/24/169241624.db2.gz	HMJQKIDUCWWIBW-SFOWXEAESA-N	-1	0	143.064	-0.039	50	0	in-vivo	ABAARM
[NH3+][C@@H](C(=O)[O-])C12CC(C(=O)[O-])(C1)C2	12506682	169241724	/nfs/dbraw/zinc/24/17/24/169241724.db2.gz	KNSHLWJBSDBBRH-VPRNBBMASA-N	-1	0	185.179	-0.347	50	0		ABAARM
NS(=O)(=O)c1ncccc1[O-]	39053882	169242175	/nfs/dbraw/zinc/24/21/75/169242175.db2.gz	ZHYAXTKFHYTYSM-UHFFFAOYSA-N	-1	0	174.181	-0.565	50	0	in-vitro	ABAARM
NS(=O)(=O)c1ncc[n-]1	39132637	169242400	/nfs/dbraw/zinc/24/24/00/169242400.db2.gz	PMTLRCDQMKXMRZ-UHFFFAOYSA-N	-1	0	147.159	-0.943	50	0	in-vitro	ABAARM
[NH3+][C@@H](C(=O)[O-])c1cc(=O)[n-]o1	2036059	169242593	/nfs/dbraw/zinc/24/25/93/169242593.db2.gz	IRJCBFDCFXCWGO-SCSAIBSYSA-N	-1	0	158.113	-0.948	50	0	biogenic,in-vitro	ABAARM
[NH3+][C@@H](C/C=C/[P@@](=O)([O-])O)C(=O)[O-]	20112501	169242843	/nfs/dbraw/zinc/24/28/43/169242843.db2.gz	QHTABWCNPABQCM-REJIZHKJSA-N	-1	0	195.111	-0.520	50	0	biogenic	ABAARM
[NH3+][C@@H](CC/C=C\C(=O)[O-])C(=O)[O-]	95630781	169242883	/nfs/dbraw/zinc/24/28/83/169242883.db2.gz	AQNOFIJXEDHCMR-PSRSYCBASA-N	-1	0	173.168	-0.181	50	0		ABAARM
[NH3+][C@@H](CCC(=O)[O-])CC(=O)[O-]	2042752	169243508	/nfs/dbraw/zinc/24/35/08/169243508.db2.gz	XABCFXXGZPWJQP-BYPYZUCNSA-N	-1	0	161.157	-0.347	50	0	in-vitro	ABAARM
[NH3+][C@@H](CC/C=C/C(=O)[O-])C(=O)[O-]	34479352	169243657	/nfs/dbraw/zinc/24/36/57/169243657.db2.gz	AQNOFIJXEDHCMR-FYTLMZHYSA-N	-1	0	173.168	-0.181	50	0	in-vitro	ABAARM
[NH3+][C@@H](CCCC(=O)[O-])C(=O)[O-]	1532798	169243761	/nfs/dbraw/zinc/24/37/61/169243761.db2.gz	OYIFNHCXNCRBQI-BYPYZUCNSA-N	-1	0	161.157	-0.347	50	0	aggregator,endogenous,in-man	ABAARM
[NH3+][C@@H](CCC[P@@](=O)([O-])O)C(=O)[O-]	1854168	169245095	/nfs/dbraw/zinc/24/50/95/169245095.db2.gz	VOROEQBFPPIACJ-BYPYZUCNSA-N	-1	0	197.127	-0.644	50	0	biogenic,in-vivo	ABAARM
[NH3+][C@@H](CCS(=O)[O-])C(=O)[O-]	25720432	169245115	/nfs/dbraw/zinc/24/51/15/169245115.db2.gz	PDNJLMZEGXHSCU-VKHMYHEASA-N	-1	0	167.186	-0.990	50	0	endogenous,in-man	ABAARM
[NH3+][C@@H](CSCCC(=O)[O-])C(=O)[O-]	2038165	169247845	/nfs/dbraw/zinc/24/78/45/169247845.db2.gz	FBPINGSGHKXIQA-BYPYZUCNSA-N	-1	0	193.224	-0.394	50	0	biogenic,in-vitro	ABAARM
[NH3+][C@@H](CSCC(=O)[O-])C(=O)[O-]	1529732	169247995	/nfs/dbraw/zinc/24/79/95/169247995.db2.gz	GBFLZEXEOZUWRN-VKHMYHEASA-N	-1	0	179.197	-0.784	50	0	endogenous,world	ABAARM
[NH3+][C@@H](C[C@H](F)C(=O)[O-])C(=O)[O-]	2169442	169247996	/nfs/dbraw/zinc/24/79/96/169247996.db2.gz	JPSHPWJJSVEEAX-HRFVKAFMSA-N	-1	0	165.120	-0.789	50	0	in-vitro	ABAARM
[NH3+][C@@H](C[C@@H](F)C(=O)[O-])C(=O)[O-]	2169444	169248585	/nfs/dbraw/zinc/24/85/85/169248585.db2.gz	JPSHPWJJSVEEAX-GBXIJSLDSA-N	-1	0	165.120	-0.789	50	0	in-vitro	ABAARM
N[C@@]1(C(=O)[O-])CC1(F)F	39083013	169260911	/nfs/dbraw/zinc/26/09/11/169260911.db2.gz	GUHVJYNNYXSCSR-GSVOUGTGSA-N	-1	0	137.085	-0.193	50	0		ABAARM
[NH3+][C@]1(C(=O)[O-])C[C@H](C(=O)[O-])C1	100114054	169260950	/nfs/dbraw/zinc/26/09/50/169260950.db2.gz	GGMYWPBNZXRMME-HSRNZHMGSA-N	-1	0	159.141	-0.737	50	0		ABAARM
[NH3+][C@@]1(C(=O)[O-])CC[C@@H](C(=O)[O-])C1	2004213	169261207	/nfs/dbraw/zinc/26/12/07/169261207.db2.gz	YFYNOWXBIBKGHB-FBCQKBJTSA-N	-1	0	173.168	-0.347	50	0	in-vitro	ABAARM
[NH3+][C@]1(C(=O)[O-])C[C@@H](C(=O)[O-])C1	100453228	169261255	/nfs/dbraw/zinc/26/12/55/169261255.db2.gz	GGMYWPBNZXRMME-MYNUVTBMSA-N	-1	0	159.141	-0.737	50	0	in-vitro	ABAARM
[NH3+][C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21	3824390	169261325	/nfs/dbraw/zinc/26/13/25/169261325.db2.gz	VTAARTQTOOYTES-RGDLXGNYSA-N	-1	0	185.179	-0.491	50	0	investigational	ABAARM
[NH3+][C@H](C(=O)[O-])c1cc(=O)[n-]o1	1740317	169261826	/nfs/dbraw/zinc/26/18/26/169261826.db2.gz	IRJCBFDCFXCWGO-BYPYZUCNSA-N	-1	0	158.113	-0.948	50	0	biogenic,in-vitro	ABAARM
[NH3+][C@H](C(=O)[O-])C12CC(C(=O)[O-])(C1)C2	1485767	169261836	/nfs/dbraw/zinc/26/18/36/169261836.db2.gz	KNSHLWJBSDBBRH-XOJFDHPMSA-N	-1	0	185.179	-0.347	50	0	in-vitro	ABAARM
[NH3+][C@H](C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]	2568218	169261973	/nfs/dbraw/zinc/26/19/73/169261973.db2.gz	GZOVEPYOCJWRFC-HZLVTQRSSA-N	-1	0	159.141	-0.881	50	0	endogenous,in-man	ABAARM
N[C@H](C(=O)[O-])C(F)(F)F	2242761	169261978	/nfs/dbraw/zinc/26/19/78/169261978.db2.gz	HMJQKIDUCWWIBW-PVQJCKRUSA-N	-1	0	143.064	-0.039	50	0	in-vivo	ABAARM
[NH3+][C@H](C(=O)[O-])[C@H]1C[C@H]1C(=O)[O-]	2558026	169262013	/nfs/dbraw/zinc/26/20/13/169262013.db2.gz	GZOVEPYOCJWRFC-NUNKFHFFSA-N	-1	0	159.141	-0.881	50	0	endogenous,in-man	ABAARM
[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)[O-]	2567711	169262525	/nfs/dbraw/zinc/26/25/25/169262525.db2.gz	GZOVEPYOCJWRFC-UZBSEBFBSA-N	-1	0	159.141	-0.881	50	0	endogenous,in-man	ABAARM
[NH3+][C@H](C/C=C/[P@@](=O)([O-])O)C(=O)[O-]	20112504	169263563	/nfs/dbraw/zinc/26/35/63/169263563.db2.gz	QHTABWCNPABQCM-JBGILVFVSA-N	-1	0	195.111	-0.520	50	0	biogenic	ABAARM
[NH3+][C@H](CC/C=C/C(=O)[O-])C(=O)[O-]	75563225	169263906	/nfs/dbraw/zinc/26/39/06/169263906.db2.gz	AQNOFIJXEDHCMR-XWCPEMDWSA-N	-1	0	173.168	-0.181	50	0	in-vitro	ABAARM
[NH3+][C@H](CC/C=C\C(=O)[O-])C(=O)[O-]	95630782	169264239	/nfs/dbraw/zinc/26/42/39/169264239.db2.gz	AQNOFIJXEDHCMR-DWFCDSDJSA-N	-1	0	173.168	-0.181	50	0		ABAARM
[NH3+][C@H](CCC[P@@](=O)([O-])O)C(=O)[O-]	1854170	169264778	/nfs/dbraw/zinc/26/47/78/169264778.db2.gz	VOROEQBFPPIACJ-SCSAIBSYSA-N	-1	0	197.127	-0.644	50	0	biogenic,in-vivo	ABAARM
[NH3+][C@H](CCCC(=O)[O-])C(=O)[O-]	1678992	169265204	/nfs/dbraw/zinc/26/52/04/169265204.db2.gz	OYIFNHCXNCRBQI-SCSAIBSYSA-N	-1	0	161.157	-0.347	50	0	endogenous,in-man	ABAARM
[NH3+][C@H](CCC(=O)[O-])CC(=O)[O-]	1724673	169265536	/nfs/dbraw/zinc/26/55/36/169265536.db2.gz	XABCFXXGZPWJQP-SCSAIBSYSA-N	-1	0	161.157	-0.347	50	0	in-vitro	ABAARM
[NH3+][C@H](CCC(=O)[O-])C(=O)[O-]	895124	169265547	/nfs/dbraw/zinc/26/55/47/169265547.db2.gz	WHUUTDBJXJRKMK-GSVOUGTGSA-N	-1	0	147.130	-0.737	50	0	endogenous,in-man	ABAARM
[NH3+][C@H](CCS(=O)[O-])C(=O)[O-]	12953444	169265820	/nfs/dbraw/zinc/26/58/20/169265820.db2.gz	PDNJLMZEGXHSCU-GSVOUGTGSA-N	-1	0	167.186	-0.990	50	0	endogenous,in-man	ABAARM
[NH3+][C@H](C[C@H](F)C(=O)[O-])C(=O)[O-]	2169443	169267537	/nfs/dbraw/zinc/26/75/37/169267537.db2.gz	JPSHPWJJSVEEAX-STHAYSLISA-N	-1	0	165.120	-0.789	50	0	in-vitro	ABAARM
[NH3+][C@H](CSCC(=O)[O-])C(=O)[O-]	1596709	169268115	/nfs/dbraw/zinc/26/81/15/169268115.db2.gz	GBFLZEXEOZUWRN-GSVOUGTGSA-N	-1	0	179.197	-0.784	50	0	endogenous,in-man	ABAARM
[NH3+][C@H](CSCCC(=O)[O-])C(=O)[O-]	1677634	169268259	/nfs/dbraw/zinc/26/82/59/169268259.db2.gz	FBPINGSGHKXIQA-SCSAIBSYSA-N	-1	0	193.224	-0.394	50	0	in-vitro	ABAARM
[NH3+][C@H](C[C@@H](F)C(=O)[O-])C(=O)[O-]	2169445	169268588	/nfs/dbraw/zinc/26/85/88/169268588.db2.gz	JPSHPWJJSVEEAX-PWNYCUMCSA-N	-1	0	165.120	-0.789	50	0	in-vitro	ABAARM
[NH3+][C@H]1CON=C1[O-]	34676244	169276654	/nfs/dbraw/zinc/27/66/54/169276654.db2.gz	DYDCUQKUCUHJBH-REOHCLBHSA-N	-1	0	102.093	-0.785	50	0	metabolite,world	ABAARM
[NH3+][C@]1(C(=O)[O-])CC[C@@H]2[C@@H](C(=O)[O-])[C@@H]21	11679713	169280484	/nfs/dbraw/zinc/28/04/84/169280484.db2.gz	VTAARTQTOOYTES-AFCXAGJDSA-N	-1	0	185.179	-0.491	50	0	in-vitro	ABAARM
[NH3+][C@]1(C(=O)[O-])CC[C@H](C(=O)[O-])C1	2530680	169281175	/nfs/dbraw/zinc/28/11/75/169281175.db2.gz	YFYNOWXBIBKGHB-MHTLYPKNSA-N	-1	0	173.168	-0.347	50	0	in-vitro	ABAARM
[NH3+][C@]1(C(=O)[O-])CC[C@@H](C(=O)[O-])C1	2504585	169281488	/nfs/dbraw/zinc/28/14/88/169281488.db2.gz	YFYNOWXBIBKGHB-CLZZGJSISA-N	-1	0	173.168	-0.347	50	0	in-vitro	ABAARM
N[C@]1(C(=O)[O-])CC1(F)F	39083022	169281835	/nfs/dbraw/zinc/28/18/35/169281835.db2.gz	GUHVJYNNYXSCSR-VKHMYHEASA-N	-1	0	137.085	-0.193	50	0		ABAARM
Nc1c(O)nc2scc([O-])n2c1=O	20160177	169282582	/nfs/dbraw/zinc/28/25/82/169282582.db2.gz	CFNMLIOLTYISHV-UHFFFAOYSA-N	-1	0	199.191	-0.723	50	0		ABAARM
[NH3+]C1C([O-])=NC(=S)N=C1[O-]	2290217	169283065	/nfs/dbraw/zinc/28/30/65/169283065.db2.gz	TZNKKCFIKGVONC-UHFFFAOYSA-N	-1	0	159.170	-0.280	50	0		ABAARM
Nc1c[nH]c(C(=O)[O-])n1	38804037	169284052	/nfs/dbraw/zinc/28/40/52/169284052.db2.gz	RFOFSMYXSBHWPC-UHFFFAOYSA-N	-1	0	127.103	-0.310	50	0		ABAARM
Nc1cc(=O)[nH]c(C(=O)[O-])n1	4715062	169284187	/nfs/dbraw/zinc/28/41/87/169284187.db2.gz	NVWFGSKGKRUMGV-UHFFFAOYSA-N	-1	0	155.113	-0.950	50	0		ABAARM
Nc1cc(=O)[nH]cc1C(=O)[O-]	14982074	169284218	/nfs/dbraw/zinc/28/42/18/169284218.db2.gz	IBGMXBPYONRWJW-UHFFFAOYSA-N	-1	0	154.125	-0.345	50	0		ABAARM
Nc1c[nH]c(=O)c(C(=O)[O-])c1	71494619	169284510	/nfs/dbraw/zinc/28/45/10/169284510.db2.gz	QMJIMNGWYFBQKB-UHFFFAOYSA-N	-1	0	154.125	-0.345	50	0	in-vitro	ABAARM
Nc1cc(C(=O)[O-])n[nH]1	9696391	169284619	/nfs/dbraw/zinc/28/46/19/169284619.db2.gz	ICASMSGEUGPHGI-UHFFFAOYSA-N	-1	0	127.103	-0.310	50	0	in-vitro	ABAARM
Nc1cc(C(=O)[O-])nc(N)n1	1678921	169284720	/nfs/dbraw/zinc/28/47/20/169284720.db2.gz	POUOGOIRZGRDPU-UHFFFAOYSA-N	-1	0	154.129	-0.661	50	0	in-vitro	ABAARM
Nc1cc(CC(=O)[O-])[nH]n1	16696916	169284965	/nfs/dbraw/zinc/28/49/65/169284965.db2.gz	WROZCSTUPGWSLS-UHFFFAOYSA-N	-1	0	141.130	-0.381	50	0	in-vitro	ABAARM
Nc1cc(C(=O)[O-])cnc1N	39066298	169285095	/nfs/dbraw/zinc/28/50/95/169285095.db2.gz	AMUTYVGRCVFCCD-UHFFFAOYSA-N	-1	0	153.141	-0.056	50	0	in-vitro	ABAARM
Nc1cc(C(=O)[O-])ncn1	1690820	169285246	/nfs/dbraw/zinc/28/52/46/169285246.db2.gz	KXPKWHNZKVLCRR-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1cc(C(=O)[O-])cnn1	82837321	169285260	/nfs/dbraw/zinc/28/52/60/169285260.db2.gz	SNLGFUZBTYAQLN-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0		ABAARM
Nc1cc(C(=O)[O-])c[nH]c1=O	82407164	169285422	/nfs/dbraw/zinc/28/54/22/169285422.db2.gz	ILYFNKIXWWNLFS-UHFFFAOYSA-N	-1	0	154.125	-0.345	50	0	in-vitro	ABAARM
Nc1cc(=O)[nH]c2n[n-]c(=S)n12	6223304	169286891	/nfs/dbraw/zinc/28/68/91/169286891.db2.gz	MRCIJKJAQFEBSP-UHFFFAOYSA-N	-1	0	183.196	-0.299	50	0	in-vitro	ABAARM
Nc1cc(=O)[n-]o1	1689435	169287403	/nfs/dbraw/zinc/28/74/03/169287403.db2.gz	SBAQXOKGHJGIGF-UHFFFAOYSA-N	-1	0	100.077	-0.038	50	0	in-vitro	ABAARM
Nc1ccc(C(=O)[O-])nn1	20357819	169290935	/nfs/dbraw/zinc/29/09/35/169290935.db2.gz	OTXZCRCTNZCHKJ-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1ccc(C(=O)[O-])nc1N	19770045	169291924	/nfs/dbraw/zinc/29/19/24/169291924.db2.gz	LXAPAIHVJFEVNU-UHFFFAOYSA-N	-1	0	153.141	-0.056	50	0		ABAARM
Nc1ccc(S(=O)(=O)[O-])cn1	1782879	169293724	/nfs/dbraw/zinc/29/37/24/169293724.db2.gz	YXFLGKSXYWHALA-UHFFFAOYSA-N	-1	0	174.181	-0.090	50	0	in-vitro	ABAARM
Nc1ccc2c(c1)C(=O)[N-]S2(=O)=O	2020483	169294567	/nfs/dbraw/zinc/29/45/67/169294567.db2.gz	XHLASMNHDRLNJQ-UHFFFAOYSA-N	-1	0	198.203	-0.299	50	0	in-vitro	ABAARM
Nc1ccc2c(c1)S(=O)(=O)[N-]C2=O	5421052	169294939	/nfs/dbraw/zinc/29/49/39/169294939.db2.gz	SSRKZHLPNHLAKM-UHFFFAOYSA-N	-1	0	198.203	-0.299	50	0	in-vitro	ABAARM
Nc1cccc(-n2nn[n-]c2=O)c1	19413985	169295272	/nfs/dbraw/zinc/29/52/72/169295272.db2.gz	CSPAMNVHAKSASD-UHFFFAOYSA-N	-1	0	177.167	-0.050	50	0		ABAARM
Nc1ccn(CCC(=O)[O-])n1	2537414	169299357	/nfs/dbraw/zinc/29/93/57/169299357.db2.gz	WNLGGTMFZIRFHU-UHFFFAOYSA-N	-1	0	155.157	-0.060	50	0	in-vitro	ABAARM
Nc1ccnc(CC(=O)[O-])n1	74343214	169299400	/nfs/dbraw/zinc/29/94/00/169299400.db2.gz	GOGOTNIJSNWODP-UHFFFAOYSA-N	-1	0	153.141	-0.314	50	0		ABAARM
Nc1ccn(CC(=O)[O-])n1	2537410	169299964	/nfs/dbraw/zinc/29/99/64/169299964.db2.gz	LUJWWRWZYMXKJC-UHFFFAOYSA-N	-1	0	141.130	-0.450	50	0	in-vitro	ABAARM
Nc1cccn(CC(=O)[O-])c1=O	2510616	169300185	/nfs/dbraw/zinc/30/01/85/169300185.db2.gz	DZNWPRKEUQEDSZ-UHFFFAOYSA-N	-1	0	168.152	-0.485	50	0	in-vitro	ABAARM
Nc1ccnn1CC(=O)[O-]	39118692	169300888	/nfs/dbraw/zinc/30/08/88/169300888.db2.gz	QXGNFPJNGTWWAB-UHFFFAOYSA-N	-1	0	141.130	-0.450	50	0		ABAARM
Nc1c[nH]nc1C(=O)[O-]	26895189	169301136	/nfs/dbraw/zinc/30/11/36/169301136.db2.gz	SHRRRNSPESGSCM-UHFFFAOYSA-N	-1	0	127.103	-0.310	50	0	in-vitro	ABAARM
Nc1cn(CCC(=O)[O-])cn1	82406789	169301166	/nfs/dbraw/zinc/30/11/66/169301166.db2.gz	YDHDOGJABMNTKB-UHFFFAOYSA-N	-1	0	155.157	-0.060	50	0		ABAARM
Nc1cnc(C(=O)[O-])cn1	23528995	169301424	/nfs/dbraw/zinc/30/14/24/169301424.db2.gz	FMEFOOOBIHQRMK-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1cnc2cc[n-]n2c1=O	100094144	169301845	/nfs/dbraw/zinc/30/18/45/169301845.db2.gz	JAHVYNKPYOEURI-UHFFFAOYSA-N	-1	0	150.141	-0.395	50	0		ABAARM
Nc1cnc(C(=O)[O-])nc1	26896534	169302051	/nfs/dbraw/zinc/30/20/51/169302051.db2.gz	GFQGXKOUBNWXJA-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0		ABAARM
Nc1c[nH]c2nc(=O)[n-]c(=O)c-2c1	339425	169302149	/nfs/dbraw/zinc/30/21/49/169302149.db2.gz	FQFUPPJKZAFGSY-UHFFFAOYSA-N	-1	0	178.151	-0.806	50	0		ABAARM
Nc1cncc(C(=O)[O-])n1	39083038	169302397	/nfs/dbraw/zinc/30/23/97/169302397.db2.gz	LEUHGHBIVGABDQ-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1cnn(CC(=O)[O-])c1	2537419	169302551	/nfs/dbraw/zinc/30/25/51/169302551.db2.gz	ARGNGTFXKVEQNL-UHFFFAOYSA-N	-1	0	141.130	-0.450	50	0	in-vitro	ABAARM
Nc1cncnc1C(=O)[O-]	11804330	169302809	/nfs/dbraw/zinc/30/28/09/169302809.db2.gz	XRXXONFCDCIHQM-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1cncc(S(=O)(=O)[O-])c1	14982154	169302924	/nfs/dbraw/zinc/30/29/24/169302924.db2.gz	ALOOMEVLNVJJSZ-UHFFFAOYSA-N	-1	0	174.181	-0.090	50	0		ABAARM
Nc1cnn(CCC(=O)[O-])c1	2537423	169303086	/nfs/dbraw/zinc/30/30/86/169303086.db2.gz	QLFWTMYISARUBA-UHFFFAOYSA-N	-1	0	155.157	-0.060	50	0		ABAARM
Nc1n[nH]c(C=CC(=O)[O-])n1	74934363	169303428	/nfs/dbraw/zinc/30/34/28/169303428.db2.gz	HVRJDTMDBMALKV-UPHRSURJSA-N	-1	0	154.129	-0.515	50	0		ABAARM
Nc1n[nH]c(C=CC(=O)[O-])n1	66442639	169303767	/nfs/dbraw/zinc/30/37/67/169303767.db2.gz	HVRJDTMDBMALKV-OWOJBTEDSA-N	-1	0	154.129	-0.515	50	0		ABAARM
Nc1n[nH]c(CCC(=O)[O-])n1	12399064	169303784	/nfs/dbraw/zinc/30/37/84/169303784.db2.gz	AKCLMRLUECNBLP-UHFFFAOYSA-N	-1	0	156.145	-0.596	50	0		ABAARM
Nc1cnncc1C(=O)[O-]	39083039	169303893	/nfs/dbraw/zinc/30/38/93/169303893.db2.gz	AKPRYFURIIOSPV-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1[nH]c(=O)nc2[n-]ncc12	5784149	169304217	/nfs/dbraw/zinc/30/42/17/169304217.db2.gz	KTQYLKORCCNJTQ-UHFFFAOYSA-N	-1	0	151.129	-0.772	50	0	in-vitro	ABAARM
Nc1n[nH]c(CC(=O)[O-])n1	2573009	169304293	/nfs/dbraw/zinc/30/42/93/169304293.db2.gz	ONMNOXQLJYNSKN-UHFFFAOYSA-N	-1	0	142.118	-0.986	50	0	in-vitro	ABAARM
Nc1nc(C2CC2)[n-]c(=O)n1	17820339	169304344	/nfs/dbraw/zinc/30/43/44/169304344.db2.gz	KZULJRIAAGBPGO-UHFFFAOYSA-N	-1	0	152.157	-0.376	50	0		ABAARM
Nc1nc(C(=O)C(=O)[O-])cs1	21992428	169304373	/nfs/dbraw/zinc/30/43/73/169304373.db2.gz	VMASTYPGLHRVNL-UHFFFAOYSA-N	-1	0	172.165	-0.007	50	0	in-vitro	ABAARM
Nc1nc(C(=O)[O-])co1	20357811	169304422	/nfs/dbraw/zinc/30/44/22/169304422.db2.gz	HLHGBUDVJAFBRN-UHFFFAOYSA-N	-1	0	128.087	-0.045	50	0	in-vitro	ABAARM
Nc1nc(C(=O)[O-])cc(=O)[nH]1	2164506	169304626	/nfs/dbraw/zinc/30/46/26/169304626.db2.gz	XQYZBNZSWAVQJZ-UHFFFAOYSA-N	-1	0	155.113	-0.950	50	0	in-vitro	ABAARM
Nc1nc(=O)[nH]cc1C(=O)[O-]	1699911	169305031	/nfs/dbraw/zinc/30/50/31/169305031.db2.gz	BLQMCTXZEMGOJM-UHFFFAOYSA-N	-1	0	155.113	-0.950	50	0	biogenic,in-vitro	ABAARM
Nc1nc(C(=O)[O-])n[nH]1	1239568	169305032	/nfs/dbraw/zinc/30/50/32/169305032.db2.gz	MVRGLMCHDCMPKD-UHFFFAOYSA-N	-1	0	128.091	-0.915	50	0	in-vitro	ABAARM
Nc1nc(CC(=O)[O-])ncc1CO	39122426	169305042	/nfs/dbraw/zinc/30/50/42/169305042.db2.gz	SWTXJWVAOSHUAU-UHFFFAOYSA-N	-1	0	183.167	-0.822	50	0		ABAARM
Nc1nc(=O)[n-]c(=S)[nH]1	19819667	169305140	/nfs/dbraw/zinc/30/51/40/169305140.db2.gz	UJGNCAQCZPMJQF-UHFFFAOYSA-N	-1	0	144.159	-0.590	50	0		ABAARM
NC1=NC(=O)C(CCC(=O)[O-])C(=O)N1	5494304	169305332	/nfs/dbraw/zinc/30/53/32/169305332.db2.gz	GQWVRBICYDJORT-UHFFFAOYSA-N	-1	0	199.166	-0.513	50	0		ABAARM
Nc1nc(N)c(C(=O)[O-])nc1Cl	21298040	169305344	/nfs/dbraw/zinc/30/53/44/169305344.db2.gz	OCSQJDAUOOHJEI-UHFFFAOYSA-N	-1	0	188.574	-0.007	50	0	in-vitro	ABAARM
Nc1nc(N2CC[C@H](C(=O)[O-])C2)n[nH]1	96516070	169305807	/nfs/dbraw/zinc/30/58/07/169305807.db2.gz	WMNSMOXYITVDQQ-BYPYZUCNSA-N	-1	0	197.198	-0.702	50	0		ABAARM
Nc1nc(N2CC[C@@H](C(=O)[O-])C2)n[nH]1	96516069	169306258	/nfs/dbraw/zinc/30/62/58/169306258.db2.gz	WMNSMOXYITVDQQ-SCSAIBSYSA-N	-1	0	197.198	-0.702	50	0		ABAARM
Nc1nc2[nH]c(C(=O)[O-])cc2c(=O)[nH]1	39075043	169306726	/nfs/dbraw/zinc/30/67/26/169306726.db2.gz	CWECFWSBLFXSPE-UHFFFAOYSA-N	-1	0	194.150	-0.468	50	0		ABAARM
Nc1n[nH]c(SCC(=O)[O-])n1	3032849	169306728	/nfs/dbraw/zinc/30/67/28/169306728.db2.gz	ZMQLPHICWYKYRP-UHFFFAOYSA-N	-1	0	174.185	-0.436	50	0	in-vitro	ABAARM
Nc1nc2nc(Cl)[n-]c2c(=O)[nH]1	8585599	169306993	/nfs/dbraw/zinc/30/69/93/169306993.db2.gz	YCFWZXAEOXKNHL-UHFFFAOYSA-N	-1	0	185.574	-0.118	50	0		ABAARM
Nc1n[nH]c(SCCC(=O)[O-])n1	33274162	169307054	/nfs/dbraw/zinc/30/70/54/169307054.db2.gz	BCKWGBZWXMHLBV-UHFFFAOYSA-N	-1	0	188.212	-0.046	50	0		ABAARM
Nc1nc2[n-]c(=O)sc2c(=O)[nH]1	22048942	169307371	/nfs/dbraw/zinc/30/73/71/169307371.db2.gz	YDWRPBIUDIYAOX-UHFFFAOYSA-N	-1	0	184.180	-0.745	50	0	in-vitro	ABAARM
Nc1ncc(C(=O)[O-])cn1	2563807	169307723	/nfs/dbraw/zinc/30/77/23/169307723.db2.gz	CBRLWSXYXSFYSP-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1ncc(C(=O)[O-])o1	38537161	169307744	/nfs/dbraw/zinc/30/77/44/169307744.db2.gz	VHGLIMPSBPUNSX-UHFFFAOYSA-N	-1	0	128.087	-0.045	50	0	in-vitro	ABAARM
Nc1ncc(C(=O)[O-])c(=O)[nH]1	26444180	169308331	/nfs/dbraw/zinc/30/83/31/169308331.db2.gz	GBADBFAXAWZGHM-UHFFFAOYSA-N	-1	0	155.113	-0.950	50	0	biogenic,in-vitro	ABAARM
Nc1ncc(F)c(=O)[n-]1	1995232	169308612	/nfs/dbraw/zinc/30/86/12/169308612.db2.gz	NECBMBRAYJLMMF-UHFFFAOYSA-N	-1	0	129.094	-0.509	50	0		ABAARM
Nc1nccc(C(=O)[O-])n1	1690675	169309187	/nfs/dbraw/zinc/30/91/87/169309187.db2.gz	GKFPFLBDQJVJIH-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1ncc(S(=O)(=O)[O-])s1	3877935	169309366	/nfs/dbraw/zinc/30/93/66/169309366.db2.gz	KZGZZBIRYZCFHV-UHFFFAOYSA-N	-1	0	180.210	-0.028	50	0		ABAARM
Nc1ncn(CCC(=O)[O-])n1	2537443	169309686	/nfs/dbraw/zinc/30/96/86/169309686.db2.gz	IRWIBRVWUGWMCK-UHFFFAOYSA-N	-1	0	156.145	-0.665	50	0		ABAARM
Nc1nccnc1C(=O)[O-]	967253	169309832	/nfs/dbraw/zinc/30/98/32/169309832.db2.gz	ZAGZIOYVEIDDJA-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1ncnc2c1ncn2CC(=O)[O-]	43461183	169310142	/nfs/dbraw/zinc/31/01/42/169310142.db2.gz	HHVNWGFYTKKIJO-UHFFFAOYSA-N	-1	0	193.166	-0.507	50	0	in-vitro	ABAARM
Nc1ncnc(SCC(=O)[O-])n1	34927032	169310379	/nfs/dbraw/zinc/31/03/79/169310379.db2.gz	FUMGCWBUHRJMSP-UHFFFAOYSA-N	-1	0	186.196	-0.370	50	0		ABAARM
Nc1ncncc1C(=O)[O-]	967326	169310453	/nfs/dbraw/zinc/31/04/53/169310453.db2.gz	ZUBDZQFROMAIPT-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1nncnc1C(=O)[O-]	39083028	169310757	/nfs/dbraw/zinc/31/07/57/169310757.db2.gz	ANYNZUPMAFITPJ-UHFFFAOYSA-N	-1	0	140.102	-0.848	50	0	in-vitro	ABAARM
Nc1nnccc1C(=O)[O-]	4202687	169310793	/nfs/dbraw/zinc/31/07/93/169310793.db2.gz	KCOOFYQDXAMIBZ-UHFFFAOYSA-N	-1	0	139.114	-0.243	50	0	in-vitro	ABAARM
Nc1nnc(CC(=O)[O-])s1	4954623	169310919	/nfs/dbraw/zinc/31/09/19/169310919.db2.gz	SJDNCVUWFRSPJC-UHFFFAOYSA-N	-1	0	159.170	-0.253	50	0	in-vitro	ABAARM
Nc1nnc(C(=O)[O-])o1	74934369	169310942	/nfs/dbraw/zinc/31/09/42/169310942.db2.gz	CDCSNJVXRRSDFF-UHFFFAOYSA-N	-1	0	129.075	-0.650	50	0		ABAARM
Nc1nnc(C(=O)[O-])s1	34256406	169311221	/nfs/dbraw/zinc/31/12/21/169311221.db2.gz	PYUJXSWVAHMPEK-UHFFFAOYSA-N	-1	0	145.143	-0.182	50	0	in-vitro	ABAARM
Nc1nonc1[N-]N=c1[nH]onc1N	3898323	169311823	/nfs/dbraw/zinc/31/18/23/169311823.db2.gz	JZTLIJDXXTYBBK-UHFFFAOYSA-N	-1	0	198.146	-0.944	50	0		ABAARM
Nc1no[n-]c1=O	4118775	169311894	/nfs/dbraw/zinc/31/18/94/169311894.db2.gz	QJXLSWFBBQFLTE-UHFFFAOYSA-N	-1	0	101.065	-0.643	50	0		ABAARM
Nc1nonc1CC(=O)[O-]	2258900	169312047	/nfs/dbraw/zinc/31/20/47/169312047.db2.gz	KUURKRCUNDGXDG-UHFFFAOYSA-N	-1	0	143.102	-0.721	50	0		ABAARM
Nc1nonc1C(=O)[O-]	967421	169312371	/nfs/dbraw/zinc/31/23/71/169312371.db2.gz	YOXIXLVJYMCCIB-UHFFFAOYSA-N	-1	0	129.075	-0.650	50	0	in-vitro	ABAARM
Nn1cnnc1SCC(=O)[O-]	2316474	169312973	/nfs/dbraw/zinc/31/29/73/169312973.db2.gz	OOZQXHIKVYNIET-UHFFFAOYSA-N	-1	0	174.185	-0.831	50	0		ABAARM
Nn1cnnc1SCCC(=O)[O-]	20396161	169313335	/nfs/dbraw/zinc/31/33/35/169313335.db2.gz	NENBCGXNXASYJI-UHFFFAOYSA-N	-1	0	188.212	-0.441	50	0		ABAARM
O=C([N-]C[C@@H](O)CO)C(F)(F)F	85232337	169328971	/nfs/dbraw/zinc/32/89/71/169328971.db2.gz	BCNQROVQMOOXOQ-GSVOUGTGSA-N	-1	0	187.117	-0.982	50	0		ABAARM
O=C([N-]CCO)C(F)(F)F	1602826	169329324	/nfs/dbraw/zinc/32/93/24/169329324.db2.gz	NPSVCXHBJVBBAD-UHFFFAOYSA-N	-1	0	157.091	-0.343	50	0		ABAARM
O=C([N-]CO)C(F)(F)F	2560500	169329443	/nfs/dbraw/zinc/32/94/43/169329443.db2.gz	URUWXKFAEKTWKG-UHFFFAOYSA-N	-1	0	143.064	-0.385	50	0	in-vitro	ABAARM
O=C([N-]C[C@H](O)CO)C(F)(F)F	85232336	169330079	/nfs/dbraw/zinc/33/00/79/169330079.db2.gz	BCNQROVQMOOXOQ-VKHMYHEASA-N	-1	0	187.117	-0.982	50	0		ABAARM
O=C(N[C@@H](O)C(=O)[O-])c1ccccc1	119975	169331292	/nfs/dbraw/zinc/33/12/92/169331292.db2.gz	GCWCVCCEIQXUQU-QMMMGPOBSA-N	-1	0	195.174	-0.181	50	0	endogenous,in-man	ABAARM
O=C(N[C@H](O)C(=O)[O-])c1ccccc1	119971	169331995	/nfs/dbraw/zinc/33/19/95/169331995.db2.gz	GCWCVCCEIQXUQU-MRVPVSSYSA-N	-1	0	195.174	-0.181	50	0	endogenous,in-man	ABAARM
O=C([O-])C=Cc1c[nH]c(=O)[nH]c1=O	434271	169334108	/nfs/dbraw/zinc/33/41/08/169334108.db2.gz	HFEXWXMEGUJTQB-OWOJBTEDSA-N	-1	0	182.135	-0.839	50	0	in-vitro	ABAARM
O=C([O-])C=Cc1cnc[nH]c1=O	75546984	169334150	/nfs/dbraw/zinc/33/41/50/169334150.db2.gz	CCCQGWURFCVAHM-OWOJBTEDSA-N	-1	0	166.136	-0.132	50	0		ABAARM
O=C([O-])/C=C/C(=O)N1CCOCC1	39717	169334355	/nfs/dbraw/zinc/33/43/55/169334355.db2.gz	FCTFTKXWJQFGLI-OWOJBTEDSA-N	-1	0	185.179	-0.514	50	0		ABAARM
O=C([O-])/C=C/Cn1cncn1	49934304	169334681	/nfs/dbraw/zinc/33/46/81/169334681.db2.gz	YWBWSCSQAHYCEF-OWOJBTEDSA-N	-1	0	153.141	-0.081	50	0		ABAARM
O=C([O-])/C=C/CO	3995631	169334752	/nfs/dbraw/zinc/33/47/52/169334752.db2.gz	RMQJECWPWQIIPW-OWOJBTEDSA-N	-1	0	102.089	-0.381	50	0	endogenous,in-man	ABAARM
O=C([O-])/C=C\C(=O)N1CCOCC1	31623576	169335340	/nfs/dbraw/zinc/33/53/40/169335340.db2.gz	FCTFTKXWJQFGLI-UPHRSURJSA-N	-1	0	185.179	-0.514	50	0	in-vitro	ABAARM
O=C([O-])C=C1SC(=O)NC1=O	12362020	169335408	/nfs/dbraw/zinc/33/54/08/169335408.db2.gz	GZMAUGAAAMRIDY-UPHRSURJSA-N	-1	0	173.149	-0.062	50	0	in-vitro	ABAARM
O=C([O-])C1=C[C@H]2C(=O)NC=N[C@H]2C=C1	44831731	169335591	/nfs/dbraw/zinc/33/55/91/169335591.db2.gz	WYLBTZYIXWAXLI-RQJHMYQMSA-N	-1	0	192.174	-0.290	50	0		ABAARM
O=C([O-])C1=C[C@H]2C(=O)NC=N[C@@H]2C=C1	44831725	169335871	/nfs/dbraw/zinc/33/58/71/169335871.db2.gz	WYLBTZYIXWAXLI-RNFRBKRXSA-N	-1	0	192.174	-0.290	50	0		ABAARM
O=C([O-])C12CC(O)(C1)C2	95347473	169335950	/nfs/dbraw/zinc/33/59/50/169335950.db2.gz	ZKOGUEYDDZLAJB-UHFFFAOYSA-N	-1	0	128.127	-0.014	50	0		ABAARM
O=C([O-])C1=C[C@@H]2C(=O)NC=N[C@H]2C=C1	44831734	169336030	/nfs/dbraw/zinc/33/60/30/169336030.db2.gz	WYLBTZYIXWAXLI-BQBZGAKWSA-N	-1	0	192.174	-0.290	50	0		ABAARM
O=C([O-])C1=COCCO1	3884641	169336059	/nfs/dbraw/zinc/33/60/59/169336059.db2.gz	ZZHGJPGNSHXDJV-UHFFFAOYSA-N	-1	0	130.099	-0.041	50	0	biogenic,in-vitro	ABAARM
O=C([O-])C1=C[C@@H]2C(=O)NC=N[C@@H]2C=C1	44831728	169336189	/nfs/dbraw/zinc/33/61/89/169336189.db2.gz	WYLBTZYIXWAXLI-NKWVEPMBSA-N	-1	0	192.174	-0.290	50	0		ABAARM
O=C([O-])C1CS(=O)(=O)C1	19801332	169336342	/nfs/dbraw/zinc/33/63/42/169336342.db2.gz	YRWVDUXZQYVBJF-UHFFFAOYSA-N	-1	0	150.155	-0.884	50	0		ABAARM
O=C([O-])C1CN(c2ncccn2)C1	70569477	169336414	/nfs/dbraw/zinc/33/64/14/169336414.db2.gz	YBERFYZGWLYPGW-UHFFFAOYSA-N	-1	0	179.179	-0.003	50	0		ABAARM
O=C([O-])C1COC1	20446316	169336424	/nfs/dbraw/zinc/33/64/24/169336424.db2.gz	UWOTZNQZPLAURK-UHFFFAOYSA-N	-1	0	102.089	-0.283	50	0	in-vitro	ABAARM
O=C([O-])C1=NN(CCO)C(=O)CC1	22148730	169336426	/nfs/dbraw/zinc/33/64/26/169336426.db2.gz	PLKGUAYIPRNQCL-UHFFFAOYSA-N	-1	0	186.167	-0.958	50	0	in-vitro	ABAARM
O=C([O-])C1CCS(=O)(=O)CC1	1407125	169336661	/nfs/dbraw/zinc/33/66/61/169336661.db2.gz	RPJRJUVGGDVVDF-UHFFFAOYSA-N	-1	0	178.209	-0.104	50	0	in-vitro	ABAARM
O=C([O-])C1CN(c2cnccn2)C1	70569468	169336705	/nfs/dbraw/zinc/33/67/05/169336705.db2.gz	QMQUTXWQEVINPR-UHFFFAOYSA-N	-1	0	179.179	-0.003	50	0		ABAARM
O=C([O-])C1=NOCC1	32302618	169336707	/nfs/dbraw/zinc/33/67/07/169336707.db2.gz	ZYDBNGULYNHMSF-UHFFFAOYSA-N	-1	0	115.088	-0.153	50	0	in-vitro	ABAARM
O=C([O-])C1CN(c2ccncn2)C1	70569472	169336757	/nfs/dbraw/zinc/33/67/57/169336757.db2.gz	FGVYHOYLFKONGE-UHFFFAOYSA-N	-1	0	179.179	-0.003	50	0		ABAARM
O=C([O-])C1CC(O)C1	20446487	169336764	/nfs/dbraw/zinc/33/67/64/169336764.db2.gz	ZSHGVMYLGGANKU-UHFFFAOYSA-N	-1	0	116.116	-0.158	50	0		ABAARM
O=C([O-])C1C[C@H](O)C[C@@H](O)C1	95100093	169336767	/nfs/dbraw/zinc/33/67/67/169336767.db2.gz	JOIXGDNGAXHWPO-WDSKDSINSA-N	-1	0	160.169	-0.407	50	0		ABAARM
O=C([O-])C1=NNCCC1	75522842	169336789	/nfs/dbraw/zinc/33/67/89/169336789.db2.gz	HKMSAGSOKUXWHE-UHFFFAOYSA-N	-1	0	128.131	-0.190	50	0		ABAARM
O=C([O-])C1[C@H]2COC[C@@H]12	38887530	169336824	/nfs/dbraw/zinc/33/68/24/169336824.db2.gz	JVRUZPDYVLRYQT-NGQZWQHPSA-N	-1	0	128.127	-0.037	50	0		ABAARM
O=C([O-])C1OCCO1	5600049	169336884	/nfs/dbraw/zinc/33/68/84/169336884.db2.gz	NXUBLCILQTXVGB-UHFFFAOYSA-N	-1	0	118.088	-0.556	50	0		ABAARM
O=C([O-])C1C[C@@H](O)C[C@H](O)C1	95100092	169336991	/nfs/dbraw/zinc/33/69/91/169336991.db2.gz	JOIXGDNGAXHWPO-PHDIDXHHSA-N	-1	0	160.169	-0.407	50	0		ABAARM
O=C([O-])CCCN1C(=O)CNC1=O	3434773	169337034	/nfs/dbraw/zinc/33/70/34/169337034.db2.gz	GYEHTLIBCNQARC-UHFFFAOYSA-N	-1	0	186.167	-0.597	50	0	in-vitro	ABAARM
O=C([O-])CCC[NH2+]CCC(=O)[O-]	2037878	169337308	/nfs/dbraw/zinc/33/73/08/169337308.db2.gz	SRGQUICKDUQCKO-UHFFFAOYSA-N	-1	0	175.184	-0.085	50	0	endogenous,in-man	ABAARM
O=C([O-])CCCO	1532805	169337533	/nfs/dbraw/zinc/33/75/33/169337533.db2.gz	SJZRECIVHVDYJC-UHFFFAOYSA-N	-1	0	104.105	-0.157	50	0	endogenous,fda	ABAARM
O=C([O-])CCCN1C(=O)C=CC1=O	2168682	169337863	/nfs/dbraw/zinc/33/78/63/169337863.db2.gz	NCPQROHLJFARLL-UHFFFAOYSA-N	-1	0	183.163	-0.224	50	0	in-vitro	ABAARM
O=C([O-])CCCC(CO)(CO)CO	96300618	169337928	/nfs/dbraw/zinc/33/79/28/169337928.db2.gz	RINDELCAMNEYKX-UHFFFAOYSA-N	-1	0	192.211	-0.795	50	0	in-vitro	ABAARM
O=C([O-])CCNC(=O)[C@@H]1CCCO1	11891629	169337942	/nfs/dbraw/zinc/33/79/42/169337942.db2.gz	IZDGCWFIWAJGAF-LURJTMIESA-N	-1	0	187.195	-0.244	50	0	in-vitro	ABAARM
O=C([O-])CCCn1cnnn1	32500134	169337944	/nfs/dbraw/zinc/33/79/44/169337944.db2.gz	OFKHGGBURKUCOM-UHFFFAOYSA-N	-1	0	156.145	-0.462	50	0	in-vitro	ABAARM
O=C([O-])CC[NH2+]CCC(=O)[O-]	1673591	169338208	/nfs/dbraw/zinc/33/82/08/169338208.db2.gz	TXPKUUXHNFRBPS-UHFFFAOYSA-N	-1	0	161.157	-0.475	50	0	in-vitro	ABAARM
O=C([O-])CCNC1=NC(=O)CS1	34929049	169338258	/nfs/dbraw/zinc/33/82/58/169338258.db2.gz	KJMVRLYBMMSINS-UHFFFAOYSA-N	-1	0	188.208	-0.320	50	0		ABAARM
O=C([O-])CCN1C(=O)C=CC1=O	2168675	169338373	/nfs/dbraw/zinc/33/83/73/169338373.db2.gz	IUTPJBLLJJNPAJ-UHFFFAOYSA-N	-1	0	169.136	-0.614	50	0	in-vitro	ABAARM
O=C([O-])CCNC(=O)C1CC1	11891614	169338515	/nfs/dbraw/zinc/33/85/15/169338515.db2.gz	LHBLPGFRQKEIIL-UHFFFAOYSA-N	-1	0	157.169	-0.013	50	0	in-vitro	ABAARM
O=C([O-])CCOCCO	19870479	169338517	/nfs/dbraw/zinc/33/85/17/169338517.db2.gz	GTIFLSYPOXYYFG-UHFFFAOYSA-N	-1	0	134.131	-0.530	50	0	in-vitro	ABAARM
O=C([O-])CCNC(=O)c1cnccn1	6865120	169338544	/nfs/dbraw/zinc/33/85/44/169338544.db2.gz	KLAJDQUTWPPIMV-UHFFFAOYSA-N	-1	0	195.178	-0.319	50	0	in-vitro	ABAARM
O=C([O-])CCNS(=O)(=O)C1CC1	38478422	169338550	/nfs/dbraw/zinc/33/85/50/169338550.db2.gz	AWMOVXRPLCKAOF-UHFFFAOYSA-N	-1	0	193.224	-0.457	50	0		ABAARM
O=C([O-])CCN1C(=O)CCC1=O	1688948	169338607	/nfs/dbraw/zinc/33/86/07/169338607.db2.gz	DPISPNNORVOBQY-UHFFFAOYSA-N	-1	0	171.152	-0.390	50	0	in-vitro	ABAARM
O=C([O-])CCOCCOCCO	79016529	169338616	/nfs/dbraw/zinc/33/86/16/169338616.db2.gz	CMSNAEFYMNLDLU-UHFFFAOYSA-N	-1	0	178.184	-0.513	50	0		ABAARM
O=C([O-])CCO	895452	169338625	/nfs/dbraw/zinc/33/86/25/169338625.db2.gz	ALRHLSYJTWAHJZ-UHFFFAOYSA-N	-1	0	90.078	-0.547	50	0	endogenous,in-man	ABAARM
O=C([O-])CCN1CNC(=S)NC1	2522938	169338673	/nfs/dbraw/zinc/33/86/73/169338673.db2.gz	OHELLDVEWGGEHW-UHFFFAOYSA-N	-1	0	189.240	-0.844	50	0		ABAARM
O=C([O-])CCS(=O)(=O)NC1CC1	19982892	169338701	/nfs/dbraw/zinc/33/87/01/169338701.db2.gz	CLJKNFZHAKFZPV-UHFFFAOYSA-N	-1	0	193.224	-0.457	50	0		ABAARM
O=C([O-])CCN1CCOC1=O	19841221	169338762	/nfs/dbraw/zinc/33/87/62/169338762.db2.gz	BEFOFDIMBJZEPI-UHFFFAOYSA-N	-1	0	159.141	-0.087	50	0	in-vitro	ABAARM
O=C([O-])CCN1CCCS1(=O)=O	19421897	169338767	/nfs/dbraw/zinc/33/87/67/169338767.db2.gz	FHGSRJMDQOUNQL-UHFFFAOYSA-N	-1	0	193.224	-0.503	50	0	in-vitro	ABAARM
O=C([O-])CCNC(=O)[C@H]1CCCO1	11891632	169338792	/nfs/dbraw/zinc/33/87/92/169338792.db2.gz	IZDGCWFIWAJGAF-ZCFIWIBFSA-N	-1	0	187.195	-0.244	50	0	in-vitro	ABAARM
O=C([O-])CCN1C(=O)CCNC1=O	12645910	169338835	/nfs/dbraw/zinc/33/88/35/169338835.db2.gz	OPODDNIYLAXHTJ-UHFFFAOYSA-N	-1	0	186.167	-0.597	50	0		ABAARM
O=C([O-])CC[C@H]1NC(=O)NC1=O	112611	169338898	/nfs/dbraw/zinc/33/88/98/169338898.db2.gz	VWFWNXQAMGDPGG-GSVOUGTGSA-N	-1	0	172.140	-0.941	50	0	endogenous,in-man	ABAARM
O=C([O-])CCc1ccc(=O)[nH]n1	19087707	169339108	/nfs/dbraw/zinc/33/91/08/169339108.db2.gz	UUYJLNMTBRSWCO-UHFFFAOYSA-N	-1	0	168.152	-0.213	50	0	in-vitro	ABAARM
O=C([O-])CC[C@@H]1[NH2+]CCC1=O	401167	169339109	/nfs/dbraw/zinc/33/91/09/169339109.db2.gz	KXHPUSVGHHRFAM-YFKPBYRVSA-N	-1	0	157.169	-0.218	50	0		ABAARM
O=C([O-])CC[C@@H]1NC(=S)NC1=O	2573360	169339211	/nfs/dbraw/zinc/33/92/11/169339211.db2.gz	KUXWRHDAVRASKI-VKHMYHEASA-N	-1	0	188.208	-0.776	50	0	in-vitro	ABAARM
O=C([O-])CC[C@H]1NC(=S)NC1=O	290134	169339408	/nfs/dbraw/zinc/33/94/08/169339408.db2.gz	KUXWRHDAVRASKI-GSVOUGTGSA-N	-1	0	188.208	-0.776	50	0	in-vitro	ABAARM
O=C([O-])CCn1ccnc1	5753756	169339432	/nfs/dbraw/zinc/33/94/32/169339432.db2.gz	VSFNAZLYGOOSEY-UHFFFAOYSA-O	-1	0	141.150	-0.223	50	0	in-vitro	ABAARM
O=C([O-])CC[C@H]1C[NH2+]CCO1	71478171	169339653	/nfs/dbraw/zinc/33/96/53/169339653.db2.gz	UMYVUUWWXGDGCP-LURJTMIESA-N	-1	0	159.185	-0.160	50	0		ABAARM
O=C([O-])CCc1cn[nH]n1	9471403	169339663	/nfs/dbraw/zinc/33/96/63/169339663.db2.gz	JYKLORHRQMBGDN-UHFFFAOYSA-N	-1	0	141.130	-0.178	50	0	in-vitro	ABAARM
O=C([O-])CN1C(=O)CCC1=O	1688945	169339750	/nfs/dbraw/zinc/33/97/50/169339750.db2.gz	ZQBWYXZRSMMISZ-UHFFFAOYSA-N	-1	0	157.125	-0.780	50	0	in-vitro	ABAARM
O=C([O-])CNC(=O)C1CC1	1845360	169339769	/nfs/dbraw/zinc/33/97/69/169339769.db2.gz	NDLLIOPAEOBFKZ-UHFFFAOYSA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
O=C([O-])CN1CCC(=O)NC1=O	62151990	169339809	/nfs/dbraw/zinc/33/98/09/169339809.db2.gz	OPTZZLGXCKKKNR-UHFFFAOYSA-N	-1	0	172.140	-0.987	50	0	in-vitro	ABAARM
O=C([O-])CN1CCCNC1=O	20283257	169339889	/nfs/dbraw/zinc/33/98/89/169339889.db2.gz	NHANBRGFHLSHFU-UHFFFAOYSA-N	-1	0	158.157	-0.514	50	0	in-vitro	ABAARM
O=C([O-])CCn1cnnc1	2573102	169339918	/nfs/dbraw/zinc/33/99/18/169339918.db2.gz	DMFCJCKBQKPLLV-UHFFFAOYSA-N	-1	0	141.130	-0.247	50	0	in-vitro	ABAARM
O=C([O-])CN1CCC(=O)C1	22015613	169339919	/nfs/dbraw/zinc/33/99/19/169339919.db2.gz	IJCHFUFLWTYEBM-UHFFFAOYSA-N	-1	0	143.142	-0.654	50	0	in-vitro	ABAARM
O=C([O-])CNC(=O)C1CCC1	22143505	169339922	/nfs/dbraw/zinc/33/99/22/169339922.db2.gz	RXVSGQPWSIJBCS-UHFFFAOYSA-N	-1	0	157.169	-0.013	50	0	in-vitro	ABAARM
O=C([O-])CN1CCOC1=O	16124137	169339925	/nfs/dbraw/zinc/33/99/25/169339925.db2.gz	VJVCFQBYLWXKHP-UHFFFAOYSA-N	-1	0	145.114	-0.477	50	0	in-vitro	ABAARM
O=C([O-])CN1CCOCC1	1853454	169339943	/nfs/dbraw/zinc/33/99/43/169339943.db2.gz	VIWZVFVJPXTXPA-UHFFFAOYSA-N	-1	0	145.158	-0.597	50	0	world	ABAARM
O=C([O-])CN1C(=O)CSC1=O	3865885	169339956	/nfs/dbraw/zinc/33/99/56/169339956.db2.gz	WHBNKGILKCASDH-UHFFFAOYSA-N	-1	0	175.165	-0.234	50	0	in-vitro	ABAARM
O=C([O-])CN1CCn2ccnc2C1	62253732	169339973	/nfs/dbraw/zinc/33/99/73/169339973.db2.gz	RYZCCRUAKMQFOV-UHFFFAOYSA-N	-1	0	181.195	-0.217	50	0		ABAARM
O=C([O-])CCn1ccc(=O)[nH]c1=O	182954	169339977	/nfs/dbraw/zinc/33/99/77/169339977.db2.gz	LREWQDQQBBUISJ-UHFFFAOYSA-N	-1	0	184.151	-0.989	50	0	in-vitro	ABAARM
O=C([O-])CCn1ncccc1=O	61401902	169340018	/nfs/dbraw/zinc/34/00/18/169340018.db2.gz	AAPXBAZSCGKKIR-UHFFFAOYSA-N	-1	0	168.152	-0.282	50	0		ABAARM
O=C([O-])CCn1cccnc1=O	22219108	169340035	/nfs/dbraw/zinc/34/00/35/169340035.db2.gz	PDNNEAGDLZTHOG-UHFFFAOYSA-N	-1	0	168.152	-0.282	50	0	in-vitro	ABAARM
O=C([O-])CN1CCN(C2CC2)C1=O	77270925	169340139	/nfs/dbraw/zinc/34/01/39/169340139.db2.gz	HMGFJRIYPNLVKD-UHFFFAOYSA-N	-1	0	184.195	-0.029	50	0		ABAARM
O=C([O-])CN1CCCS1(=O)=O	19421671	169340246	/nfs/dbraw/zinc/34/02/46/169340246.db2.gz	NLZVKANCYYRWBB-UHFFFAOYSA-N	-1	0	179.197	-0.894	50	0	in-vitro	ABAARM
O=C([O-])CCn1cnnn1	1088365	169340263	/nfs/dbraw/zinc/34/02/63/169340263.db2.gz	WMTYEYUOSFTJBH-UHFFFAOYSA-N	-1	0	142.118	-0.852	50	0		ABAARM
O=C([O-])CN1CCCC1=O	4204933	169340295	/nfs/dbraw/zinc/34/02/95/169340295.db2.gz	JGPIWNNFLKDTSR-UHFFFAOYSA-N	-1	0	143.142	-0.307	50	0	biogenic,in-vitro	ABAARM
O=C([O-])CN1CCCCS1(=O)=O	20397899	169340305	/nfs/dbraw/zinc/34/03/05/169340305.db2.gz	HQKJYAGNQSMRJK-UHFFFAOYSA-N	-1	0	193.224	-0.503	50	0		ABAARM
O=C([O-])C[N@@H+]1CCC[C@H]1C(=O)[O-]	39116104	169340311	/nfs/dbraw/zinc/34/03/11/169340311.db2.gz	ZCIXWIPMALYWJT-YFKPBYRVSA-N	-1	0	173.168	-0.380	50	0		ABAARM
O=C([O-])CN1C(=O)CCCC1=O	19942686	169340409	/nfs/dbraw/zinc/34/04/09/169340409.db2.gz	NQSJKTIGAIAJHV-UHFFFAOYSA-N	-1	0	171.152	-0.390	50	0	in-vitro	ABAARM
O=C([O-])CN1CCNC1=O	874399	169340424	/nfs/dbraw/zinc/34/04/24/169340424.db2.gz	SIAWJUIPAYPCEJ-UHFFFAOYSA-N	-1	0	144.130	-0.904	50	0	in-vitro	ABAARM
O=C([O-])C[N@@H+]1CCC[C@@H]1C(=O)[O-]	39116106	169340451	/nfs/dbraw/zinc/34/04/51/169340451.db2.gz	ZCIXWIPMALYWJT-RXMQYKEDSA-N	-1	0	173.168	-0.380	50	0		ABAARM
O=C([O-])CCn1ccnn1	12505846	169340469	/nfs/dbraw/zinc/34/04/69/169340469.db2.gz	GEQSOLQYFBOENG-UHFFFAOYSA-N	-1	0	141.130	-0.247	50	0	in-vitro	ABAARM
O=C([O-])CCc1nnc[nH]1	42041189	169340502	/nfs/dbraw/zinc/34/05/02/169340502.db2.gz	SIEANLUVCPATRT-UHFFFAOYSA-N	-1	0	141.130	-0.178	50	0	in-vitro	ABAARM
O=C([O-])CCc1cnc[nH]c1=O	83270561	169340505	/nfs/dbraw/zinc/34/05/05/169340505.db2.gz	VOVWYHUOEQTDLP-UHFFFAOYSA-N	-1	0	168.152	-0.213	50	0		ABAARM
O=C([O-])CCn1cncn1	128315	169340544	/nfs/dbraw/zinc/34/05/44/169340544.db2.gz	KIJGYTNIFKJHJQ-UHFFFAOYSA-N	-1	0	141.130	-0.247	50	0	in-vitro	ABAARM
O=C([O-])CN1CCCOC1=O	41054575	169340552	/nfs/dbraw/zinc/34/05/52/169340552.db2.gz	DZGYGTNFBYWKFM-UHFFFAOYSA-N	-1	0	159.141	-0.087	50	0	in-vitro	ABAARM
O=C([O-])CCn1cc[nH]c(=O)c1=O	57218431	169340565	/nfs/dbraw/zinc/34/05/65/169340565.db2.gz	HOTUXCYCSCDRGV-UHFFFAOYSA-N	-1	0	184.151	-0.989	50	0		ABAARM
O=C([O-])CN1CC(=O)SC1=S	1252809	169340603	/nfs/dbraw/zinc/34/06/03/169340603.db2.gz	FUXHDURVUSMDGR-UHFFFAOYSA-N	-1	0	191.233	-0.069	50	0		ABAARM
O=C([O-])C[NH+]1CCC(C(=O)[O-])CC1	977842	169340689	/nfs/dbraw/zinc/34/06/89/169340689.db2.gz	QIJHOVKZVCDCBT-UHFFFAOYSA-N	-1	0	187.195	-0.132	50	0		ABAARM
O=C([O-])CN1CSCC1=O	4200366	169340767	/nfs/dbraw/zinc/34/07/67/169340767.db2.gz	HZPPUQAAZNDUAL-UHFFFAOYSA-N	-1	0	161.182	-0.396	50	0	in-vitro	ABAARM
O=C([O-])CNC(=O)c1cnccn1	22143447	169340897	/nfs/dbraw/zinc/34/08/97/169340897.db2.gz	VEIDKUXSCXOFHB-UHFFFAOYSA-N	-1	0	181.151	-0.709	50	0		ABAARM
O=C([O-])CNC(=O)c1ccc[nH]1	20214452	169340957	/nfs/dbraw/zinc/34/09/57/169340957.db2.gz	GCBXCOXVQXMSOS-UHFFFAOYSA-N	-1	0	168.152	-0.171	50	0	in-man	ABAARM
O=C([O-])CNC(=O)c1cccnc1	206818	169341071	/nfs/dbraw/zinc/34/10/71/169341071.db2.gz	ZBSGKPYXQINNGF-UHFFFAOYSA-N	-1	0	180.163	-0.104	50	0	endogenous,in-man	ABAARM
O=C([O-])CNC(=O)c1cncc(O)c1	251651	169341139	/nfs/dbraw/zinc/34/11/39/169341139.db2.gz	CVOJDRRKJPJPOM-UHFFFAOYSA-N	-1	0	196.162	-0.398	50	0		ABAARM
O=C([O-])CNC(=O)c1ccccn1	20284658	169341205	/nfs/dbraw/zinc/34/12/05/169341205.db2.gz	MNYZGNSHBPLAFN-UHFFFAOYSA-N	-1	0	180.163	-0.104	50	0	in-man	ABAARM
O=C([O-])CNS(=O)(=O)C1CC1	38478421	169341209	/nfs/dbraw/zinc/34/12/09/169341209.db2.gz	QTMNIIUWFRENLZ-UHFFFAOYSA-N	-1	0	179.197	-0.847	50	0	in-vitro	ABAARM
O=C([O-])CNO	4887336	169341211	/nfs/dbraw/zinc/34/12/11/169341211.db2.gz	NPWGWQRXHVJJRD-UHFFFAOYSA-N	-1	0	91.066	-0.950	50	0	in-vitro	ABAARM
O=C([O-])CNC(=O)c1ccncc1	206825	169341295	/nfs/dbraw/zinc/34/12/95/169341295.db2.gz	HKCLSDCBERVTCT-UHFFFAOYSA-N	-1	0	180.163	-0.104	50	0	endogenous,world	ABAARM
O=C([O-])CNC(=O)c1ncccc1O	33978615	169341348	/nfs/dbraw/zinc/34/13/48/169341348.db2.gz	IZQMRNMMPSNPJM-UHFFFAOYSA-N	-1	0	196.162	-0.398	50	0	in-vitro	ABAARM
O=C([O-])CNC(=O)C1CCOCC1	20250029	169341389	/nfs/dbraw/zinc/34/13/89/169341389.db2.gz	SPNLQHQUMYYRHB-UHFFFAOYSA-N	-1	0	187.195	-0.386	50	0	in-vitro	ABAARM
O=C([O-])CNC(=O)c1cscn1	62353632	169341467	/nfs/dbraw/zinc/34/14/67/169341467.db2.gz	OKQZQWACTBCZPR-UHFFFAOYSA-N	-1	0	186.192	-0.043	50	0	in-vitro	ABAARM
O=C([O-])CNC(=O)N1CCCC1	1742296	169341559	/nfs/dbraw/zinc/34/15/59/169341559.db2.gz	XEFADMITQSJCKI-UHFFFAOYSA-N	-1	0	172.184	-0.124	50	0		ABAARM
O=C([O-])CNC(=O)NC1CC1	19978094	169341611	/nfs/dbraw/zinc/34/16/11/169341611.db2.gz	VPPKPBFUBVOFLG-UHFFFAOYSA-N	-1	0	158.157	-0.467	50	0	in-vitro	ABAARM
O=C([O-])COCc1nc[nH]n1	42041158	169341734	/nfs/dbraw/zinc/34/17/34/169341734.db2.gz	UMZNVMWRQAKWFX-UHFFFAOYSA-N	-1	0	157.129	-0.594	50	0		ABAARM
O=C([O-])CO[C@H]1CCOC1	72266692	169341759	/nfs/dbraw/zinc/34/17/59/169341759.db2.gz	ZZEMYDVVPYLDBT-YFKPBYRVSA-N	-1	0	146.142	-0.124	50	0	in-vitro	ABAARM
O=C([O-])COn1nnc2ccccc21	2650740	169341786	/nfs/dbraw/zinc/34/17/86/169341786.db2.gz	PDUXROJIRWXTKQ-UHFFFAOYSA-N	-1	0	193.162	-0.056	50	0	in-vitro	ABAARM
O=C([O-])COCCOCCO	110906804	169341809	/nfs/dbraw/zinc/34/18/09/169341809.db2.gz	PRBXPAHXMGDVNQ-UHFFFAOYSA-N	-1	0	164.157	-0.904	50	0	in-vitro	ABAARM
O=C([O-])COCC(=O)N1CCCC1	26440700	169342007	/nfs/dbraw/zinc/34/20/07/169342007.db2.gz	OQUZQXANIVPZHP-UHFFFAOYSA-N	-1	0	187.195	-0.290	50	0		ABAARM
O=C([O-])COc1cccnn1	26420245	169342038	/nfs/dbraw/zinc/34/20/38/169342038.db2.gz	PKQBTLBHZQOIBC-UHFFFAOYSA-N	-1	0	154.125	-0.060	50	0	in-vitro	ABAARM
O=C([O-])CSC1=NCNCN1	5377026	169342055	/nfs/dbraw/zinc/34/20/55/169342055.db2.gz	QDZAMRHCFJRTQH-UHFFFAOYSA-N	-1	0	175.213	-0.732	50	0		ABAARM
O=C([O-])CO[C@@H]1CCOC1	72266691	169342109	/nfs/dbraw/zinc/34/21/09/169342109.db2.gz	ZZEMYDVVPYLDBT-RXMQYKEDSA-N	-1	0	146.142	-0.124	50	0	in-vitro	ABAARM
O=C([O-])CSc1nc[nH]n1	6551504	169342128	/nfs/dbraw/zinc/34/21/28/169342128.db2.gz	ZENBUDIZSYJIIB-UHFFFAOYSA-N	-1	0	159.170	-0.019	50	0		ABAARM
O=C([O-])COCCN1CCCC1=O	4520744	169342158	/nfs/dbraw/zinc/34/21/58/169342158.db2.gz	PXVYDPUHZAEOLA-UHFFFAOYSA-N	-1	0	187.195	-0.290	50	0		ABAARM
O=C([O-])CS(=O)(=O)C1CC1	71792197	169342259	/nfs/dbraw/zinc/34/22/59/169342259.db2.gz	FLLAPTFQWZOVIZ-UHFFFAOYSA-N	-1	0	164.182	-0.352	50	0	in-vitro	ABAARM
O=C([O-])COc1ccc2nncn2n1	4384389	169342264	/nfs/dbraw/zinc/34/22/64/169342264.db2.gz	KCCUGNPBQXGXGB-UHFFFAOYSA-N	-1	0	194.150	-0.412	50	0	in-vitro	ABAARM
O=C([O-])CSc1cn[nH]n1	32700498	169342332	/nfs/dbraw/zinc/34/23/32/169342332.db2.gz	MTSXLTRWDHXAIP-UHFFFAOYSA-N	-1	0	159.170	-0.019	50	0		ABAARM
O=C([O-])COCCO	2019674	169342353	/nfs/dbraw/zinc/34/23/53/169342353.db2.gz	VDNMIIDPBBCMTM-UHFFFAOYSA-N	-1	0	120.104	-0.920	50	0	in-vitro	ABAARM
O=C([O-])COc1ncccn1	13483697	169342444	/nfs/dbraw/zinc/34/24/44/169342444.db2.gz	UYLACHNUJGRAJZ-UHFFFAOYSA-N	-1	0	154.125	-0.060	50	0	in-vitro	ABAARM
O=C([O-])CSc1nccc(=O)[nH]1	4243801	169342492	/nfs/dbraw/zinc/34/24/92/169342492.db2.gz	UTNGKZVZTLXQKE-UHFFFAOYSA-N	-1	0	186.192	-0.053	50	0		ABAARM
O=C([O-])CSCCO	5113790	169342502	/nfs/dbraw/zinc/34/25/02/169342502.db2.gz	XDAPYXDTPMHULG-UHFFFAOYSA-N	-1	0	136.172	-0.204	50	0		ABAARM
O=C([O-])C[C@@H]1CCS(=O)(=O)N1	95707981	169342695	/nfs/dbraw/zinc/34/26/95/169342695.db2.gz	BNCBKASDJUAYAK-BYPYZUCNSA-N	-1	0	179.197	-0.847	50	0		ABAARM
O=C([O-])C[C@@H]1CC(=O)NC1=O	2048500	169342718	/nfs/dbraw/zinc/34/27/18/169342718.db2.gz	BUOBSJLBSQRFHS-VKHMYHEASA-N	-1	0	157.125	-0.876	50	0	in-vitro	ABAARM
O=C([O-])C[C@@H]1CCC(=O)NC1	82406093	169342747	/nfs/dbraw/zinc/34/27/47/169342747.db2.gz	WWBAHELRZNIKDI-YFKPBYRVSA-N	-1	0	157.169	-0.013	50	0		ABAARM
O=C([O-])C[C@@H]1CCS(=O)(=O)C1	3866024	169342768	/nfs/dbraw/zinc/34/27/68/169342768.db2.gz	BWWAVFYRWZYKFE-YFKPBYRVSA-N	-1	0	178.209	-0.104	50	0	in-vitro	ABAARM
O=C([O-])C[C@@H]1CC(=O)N1	39291940	169342769	/nfs/dbraw/zinc/34/27/69/169342769.db2.gz	PFYZSIGLKDYGAG-VKHMYHEASA-N	-1	0	129.115	-0.650	50	0		ABAARM
O=C([O-])C[C@@H]1CCC(=O)N1	5188208	169342840	/nfs/dbraw/zinc/34/28/40/169342840.db2.gz	LRKCFWRBMYJRIK-BYPYZUCNSA-N	-1	0	143.142	-0.260	50	0		ABAARM
O=C([O-])C[C@H]1CC(=O)NC1=O	19737170	169342986	/nfs/dbraw/zinc/34/29/86/169342986.db2.gz	BUOBSJLBSQRFHS-GSVOUGTGSA-N	-1	0	157.125	-0.876	50	0	in-vitro	ABAARM
O=C([O-])C[C@H]1CCC(=O)NC1	82406094	169343012	/nfs/dbraw/zinc/34/30/12/169343012.db2.gz	WWBAHELRZNIKDI-RXMQYKEDSA-N	-1	0	157.169	-0.013	50	0		ABAARM
O=C([O-])C[C@H]1CC(=O)N1	39291938	169343281	/nfs/dbraw/zinc/34/32/81/169343281.db2.gz	PFYZSIGLKDYGAG-GSVOUGTGSA-N	-1	0	129.115	-0.650	50	0		ABAARM
O=C([O-])C[C@H]1CCC(=O)N1	5188212	169343308	/nfs/dbraw/zinc/34/33/08/169343308.db2.gz	LRKCFWRBMYJRIK-SCSAIBSYSA-N	-1	0	143.142	-0.260	50	0		ABAARM
O=C([O-])C[C@H]1CCS(=O)(=O)N1	95707983	169343341	/nfs/dbraw/zinc/34/33/41/169343341.db2.gz	BNCBKASDJUAYAK-SCSAIBSYSA-N	-1	0	179.197	-0.847	50	0		ABAARM
O=C([O-])C[C@H]1CCS(=O)(=O)C1	3132508	169343452	/nfs/dbraw/zinc/34/34/52/169343452.db2.gz	BWWAVFYRWZYKFE-RXMQYKEDSA-N	-1	0	178.209	-0.104	50	0	in-vitro	ABAARM
O=C([O-])Cc1nc2ncccn2n1	32627733	169343904	/nfs/dbraw/zinc/34/39/04/169343904.db2.gz	GQLFTNOBABDOLE-UHFFFAOYSA-N	-1	0	178.151	-0.249	50	0	in-vitro	ABAARM
O=C([O-])Cc1c[nH][nH]c1=O	20029292	169343905	/nfs/dbraw/zinc/34/39/05/169343905.db2.gz	RUFCCZLIZRQRAP-UHFFFAOYSA-N	-1	0	142.114	-0.258	50	0		ABAARM
O=C([O-])Cc1cnc2[nH]cnn2c1=O	72323963	169343926	/nfs/dbraw/zinc/34/39/26/169343926.db2.gz	PMJHWTCHFTZPTQ-UHFFFAOYSA-N	-1	0	194.150	-0.543	50	0		ABAARM
O=C([O-])N1CCOCC1	33975129	169344553	/nfs/dbraw/zinc/34/45/53/169344553.db2.gz	STUHQDIOZQUPGP-UHFFFAOYSA-N	-1	0	131.131	-0.003	50	0	in-vitro	ABAARM
O=C([O-])Cn1cc(CCCO)cn1	12397797	169344570	/nfs/dbraw/zinc/34/45/70/169344570.db2.gz	GWPJEZBRTNLRCA-UHFFFAOYSA-N	-1	0	184.195	-0.107	50	0		ABAARM
O=C([O-])Cn1ncccc1=O	1295987	169344600	/nfs/dbraw/zinc/34/46/00/169344600.db2.gz	FGYLAVOPHWUTBM-UHFFFAOYSA-N	-1	0	154.125	-0.672	50	0	in-vitro	ABAARM
O=C([O-])Cn1nc(Cl)ccc1=O	8731849	169344641	/nfs/dbraw/zinc/34/46/41/169344641.db2.gz	NJHHVYWIVRTAAP-UHFFFAOYSA-N	-1	0	188.570	-0.019	50	0	in-vitro	ABAARM
O=C([O-])Cn1cnccc1=O	73668360	169344681	/nfs/dbraw/zinc/34/46/81/169344681.db2.gz	LONPTYYFZQGRGJ-UHFFFAOYSA-N	-1	0	154.125	-0.672	50	0	in-vitro	ABAARM
O=C([O-])Cc1no[nH]c1=O	5282317	169344690	/nfs/dbraw/zinc/34/46/90/169344690.db2.gz	PSTJTBFRVAIJNV-UHFFFAOYSA-N	-1	0	144.086	-0.598	50	0		ABAARM
O=C([O-])Cn1cncn1	2168219	169344691	/nfs/dbraw/zinc/34/46/91/169344691.db2.gz	RXDBSQXFIWBJSR-UHFFFAOYSA-N	-1	0	127.103	-0.637	50	0	in-vitro	ABAARM
O=C([O-])[C@@H](CO)n1ccnc1	104401633	169344804	/nfs/dbraw/zinc/34/48/04/169344804.db2.gz	COVAWTFHNHDTAA-RXMQYKEDSA-N	-1	0	156.141	-0.499	50	0	in-vitro	ABAARM
O=C([O-])Cn1nc2ccccn2c1=O	12505539	169344894	/nfs/dbraw/zinc/34/48/94/169344894.db2.gz	XJKVVRVSPXRKSC-UHFFFAOYSA-N	-1	0	193.162	-0.419	50	0	in-vitro	ABAARM
O=C([O-])Cn1ccnc1	19735340	169344945	/nfs/dbraw/zinc/34/49/45/169344945.db2.gz	QAFBDRSXXHEXGB-UHFFFAOYSA-N	-1	0	126.115	-0.032	50	0	endogenous,in-man	ABAARM
O=C([O-])Cn1ccnn1	2513904	169344999	/nfs/dbraw/zinc/34/49/99/169344999.db2.gz	YUHHBTFHHCASIC-UHFFFAOYSA-N	-1	0	127.103	-0.637	50	0	in-vitro	ABAARM
O=C([O-])Cn1ccc(=O)cc1	331912	169345033	/nfs/dbraw/zinc/34/50/33/169345033.db2.gz	PWCMMIXFOFNOAZ-UHFFFAOYSA-N	-1	0	153.137	-0.067	50	0	in-vitro	ABAARM
O=C([O-])Cc1nc[nH]n1	42041161	169345038	/nfs/dbraw/zinc/34/50/38/169345038.db2.gz	BUOSAFNJURLEMX-UHFFFAOYSA-N	-1	0	127.103	-0.568	50	0	in-vitro	ABAARM
O=C([O-])Cn1ncn2cccc2c1=O	5137744	169345044	/nfs/dbraw/zinc/34/50/44/169345044.db2.gz	QFOOTSYBQQIBQK-UHFFFAOYSA-N	-1	0	193.162	-0.419	50	0	in-vitro	ABAARM
O=C([O-])Cn1cnnc1	2598099	169345064	/nfs/dbraw/zinc/34/50/64/169345064.db2.gz	NPLHXOPRCBNQFM-UHFFFAOYSA-N	-1	0	127.103	-0.637	50	0	in-vitro	ABAARM
O=C([O-])Cn1nc2n(c1=O)CCCC2	61817397	169345112	/nfs/dbraw/zinc/34/51/12/169345112.db2.gz	OHVFGIAVSNPLBA-UHFFFAOYSA-N	-1	0	197.194	-0.534	50	0		ABAARM
O=C([O-])Cn1nccn1	2513905	169345149	/nfs/dbraw/zinc/34/51/49/169345149.db2.gz	AUEJAOKPOPOGHM-UHFFFAOYSA-N	-1	0	127.103	-0.637	50	0	in-vitro	ABAARM
O=C([O-])Cn1cccnc1=O	819020	169345184	/nfs/dbraw/zinc/34/51/84/169345184.db2.gz	KBXHYBZGGLURJU-UHFFFAOYSA-N	-1	0	154.125	-0.672	50	0	in-vitro	ABAARM
O=C([O-])Cn1ccccc1=O	336881	169345192	/nfs/dbraw/zinc/34/51/92/169345192.db2.gz	VMONVJKJUDZYIE-UHFFFAOYSA-N	-1	0	153.137	-0.067	50	0	in-vitro	ABAARM
O=C([O-])Cn1nnnc1C1CC1	62467545	169345263	/nfs/dbraw/zinc/34/52/63/169345263.db2.gz	NXOMRIOTAYMYEW-UHFFFAOYSA-N	-1	0	168.156	-0.365	50	0		ABAARM
O=C([O-])Cn1cccn1	3132236	169345298	/nfs/dbraw/zinc/34/52/98/169345298.db2.gz	LOSKNFQZTWYZHI-UHFFFAOYSA-N	-1	0	126.115	-0.032	50	0	in-vitro	ABAARM
O=C([O-])Cc1nnco1	74942565	169345313	/nfs/dbraw/zinc/34/53/13/169345313.db2.gz	ULWQCKFXIGLLKA-UHFFFAOYSA-N	-1	0	128.087	-0.303	50	0	in-vitro	ABAARM
O=C([O-])Cn1nnc(N2CCCC2)n1	93734	169345315	/nfs/dbraw/zinc/34/53/15/169345315.db2.gz	WEZYOLTXQDCESI-UHFFFAOYSA-N	-1	0	197.198	-0.642	50	0	in-vitro	ABAARM
O=C([O-])Cn1cnc(=O)[nH]1	217043264	169345324	/nfs/dbraw/zinc/34/53/24/169345324.db2.gz	UVDHKCKGFQOYAM-UHFFFAOYSA-N	-1	0	143.102	-0.932	50	0		ABAARM
O=C([O-])[C@@H](O)[C@@H](O)c1ccc(O)cc1	85224969	169345825	/nfs/dbraw/zinc/34/58/25/169345825.db2.gz	LERAXVLCHXAZGX-YUMQZZPRSA-N	-1	0	198.174	-0.129	50	0	biogenic	ABAARM
O=C([O-])[C@@H](O)[C@H](O)c1ccc(O)cc1	85224972	169345895	/nfs/dbraw/zinc/34/58/95/169345895.db2.gz	LERAXVLCHXAZGX-SFYZADRCSA-N	-1	0	198.174	-0.129	50	0	biogenic	ABAARM
O=C([O-])[C@@H](O)Cc1c[nH]cn1	95170286	169345928	/nfs/dbraw/zinc/34/59/28/169345928.db2.gz	ACZFBYCNAVEFLC-YFKPBYRVSA-N	-1	0	156.141	-0.602	50	0	in-vitro	ABAARM
O=C([O-])[C@@H](O)CCCO	13539235	169346064	/nfs/dbraw/zinc/34/60/64/169346064.db2.gz	HVXQNGWJNMRWIP-BYPYZUCNSA-N	-1	0	134.131	-0.796	50	0		ABAARM
O=C([O-])[C@@H](O)C1CC1	41047747	169346114	/nfs/dbraw/zinc/34/61/14/169346114.db2.gz	WGYFYSOUPAKFHY-BYPYZUCNSA-N	-1	0	116.116	-0.158	50	0	in-vitro	ABAARM
O=C([O-])[C@@H](O)C(F)(F)F	5018516	169346205	/nfs/dbraw/zinc/34/62/05/169346205.db2.gz	BVKGUTLIPHZYCX-PVQJCKRUSA-N	-1	0	144.048	-0.006	50	0	in-vitro	ABAARM
O=C([O-])[C@@H](O)c1c[nH]cn1	34498508	169346328	/nfs/dbraw/zinc/34/63/28/169346328.db2.gz	YNSMBKRAYNVKBN-BYPYZUCNSA-N	-1	0	142.114	-0.472	50	0		ABAARM
O=C([O-])[C@@H]1CC(=O)N(c2cc[nH]n2)C1	12397803	169346576	/nfs/dbraw/zinc/34/65/76/169346576.db2.gz	REETVGITVYSDGB-RXMQYKEDSA-N	-1	0	195.178	-0.153	50	0		ABAARM
O=C([O-])[C@@H]1CCCn2c1n[nH]c2=O	95218213	169346671	/nfs/dbraw/zinc/34/66/71/169346671.db2.gz	FKNLOWWPOKPDIA-SCSAIBSYSA-N	-1	0	183.167	-0.467	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCCS1(=O)=O	5052538	169346926	/nfs/dbraw/zinc/34/69/26/169346926.db2.gz	TTZCAAIAOJHFIM-BYPYZUCNSA-N	-1	0	164.182	-0.352	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCCNC1=O	39218874	169346943	/nfs/dbraw/zinc/34/69/43/169346943.db2.gz	HQSIETYOWKHBCH-SCSAIBSYSA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CC(=O)N(c2cn[nH]c2)C1	35763443	169346971	/nfs/dbraw/zinc/34/69/71/169346971.db2.gz	OXTYWNUUIMVAGL-RXMQYKEDSA-N	-1	0	195.178	-0.153	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCCCNC1=O	34100782	169347066	/nfs/dbraw/zinc/34/70/66/169347066.db2.gz	MQXIMPGNIJCBHZ-RXMQYKEDSA-N	-1	0	157.169	-0.013	50	0		ABAARM
O=C([O-])[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	14657941	169347068	/nfs/dbraw/zinc/34/70/68/169347068.db2.gz	SOOPBZRXJMNXTF-WHFBIAKZSA-N	-1	0	173.168	-0.334	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCCS(=O)(=O)C1	38810358	169347334	/nfs/dbraw/zinc/34/73/34/169347334.db2.gz	UGIYZUNKFKCETD-RXMQYKEDSA-N	-1	0	178.209	-0.104	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCC[NH2+][C@H]1C(=O)[O-]	3870320	169347363	/nfs/dbraw/zinc/34/73/63/169347363.db2.gz	PTLWNCBCBZZBJI-RFZPGFLSSA-N	-1	0	173.168	-0.476	50	0		ABAARM
O=C([O-])[C@@H]1CCNC1=O	34067194	169347692	/nfs/dbraw/zinc/34/76/92/169347692.db2.gz	HPQCENXKIPSQSA-GSVOUGTGSA-N	-1	0	129.115	-0.793	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCS(=O)(=O)C1	4218304	169347734	/nfs/dbraw/zinc/34/77/34/169347734.db2.gz	ASRQWTBGINUTIX-SCSAIBSYSA-N	-1	0	164.182	-0.494	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CC[NH2+][C@@H](C(=O)[O-])C1	5134238	169347905	/nfs/dbraw/zinc/34/79/05/169347905.db2.gz	WXUOEIRUBILDKO-RFZPGFLSSA-N	-1	0	173.168	-0.476	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCO1	16083111	169348051	/nfs/dbraw/zinc/34/80/51/169348051.db2.gz	ZKCXAZCRQJSFTQ-VKHMYHEASA-N	-1	0	102.089	-0.140	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CC[NH2+][C@H]1C(=O)[O-]	5134242	169348110	/nfs/dbraw/zinc/34/81/10/169348110.db2.gz	GLQKHRAKKLRGNR-QWWZWVQMSA-N	-1	0	159.141	-0.866	50	0		ABAARM
O=C([O-])[C@@H]1CC[NH2+]C[C@@H]1C(=O)[O-]	33799324	169348157	/nfs/dbraw/zinc/34/81/57/169348157.db2.gz	UBLWASUIZDSYFN-UHNVWZDZSA-N	-1	0	173.168	-0.619	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCn2ncnc2C1	82750967	169348421	/nfs/dbraw/zinc/34/84/21/169348421.db2.gz	CLBJSNQAXRBLHZ-RXMQYKEDSA-N	-1	0	167.168	-0.075	50	0		ABAARM
O=C([O-])[C@@H]1COCCO1	20446293	169348471	/nfs/dbraw/zinc/34/84/71/169348471.db2.gz	VGBAYGFELCUXBS-BYPYZUCNSA-N	-1	0	132.115	-0.514	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1C[NH2+][C@H](C(=O)[O-])C1	3873051	169348519	/nfs/dbraw/zinc/34/85/19/169348519.db2.gz	NRSBQSJHFYZIPH-IMJSIDKUSA-N	-1	0	159.141	-0.866	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCc2ncnn2C1	82751030	169348520	/nfs/dbraw/zinc/34/85/20/169348520.db2.gz	WEUWAPJIZBOIDP-RXMQYKEDSA-N	-1	0	167.168	-0.075	50	0		ABAARM
O=C([O-])[C@@H]1CO1	2540685	169348669	/nfs/dbraw/zinc/34/86/69/169348669.db2.gz	OTGHWLKHGCENJV-REOHCLBHSA-N	-1	0	88.062	-0.530	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCc2n[nH]c(=O)n21	57354426	169348672	/nfs/dbraw/zinc/34/86/72/169348672.db2.gz	XYXYALXHEHBWMU-VKHMYHEASA-N	-1	0	169.140	-0.857	50	0		ABAARM
O=C([O-])[C@@H]1CCc2nncn2C1	34924846	169348683	/nfs/dbraw/zinc/34/86/83/169348683.db2.gz	XGJLPEDJGWACIX-RXMQYKEDSA-N	-1	0	167.168	-0.075	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCc2n[nH]c(=O)cc2C1	96531381	169348834	/nfs/dbraw/zinc/34/88/34/169348834.db2.gz	FGJSPPZYTZASKN-RXMQYKEDSA-N	-1	0	194.190	-0.041	50	0		ABAARM
O=C([O-])[C@@H]1CSC[C@@H](C(=O)[O-])[NH2+]1	13544005	169348849	/nfs/dbraw/zinc/34/88/49/169348849.db2.gz	MHRLWUPLSHYLOK-IMJSIDKUSA-N	-1	0	191.208	-0.771	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCc2nnnn2CC1	306815818	169348899	/nfs/dbraw/zinc/34/88/99/169348899.db2.gz	BARXHIOTWFVOAL-RXMQYKEDSA-N	-1	0	182.183	-0.290	50	0		ABAARM
O=C([O-])[C@@H]1CCn2nncc2C1	84312908	169348916	/nfs/dbraw/zinc/34/89/16/169348916.db2.gz	HFIGPGQSJCURTH-RXMQYKEDSA-N	-1	0	167.168	-0.075	50	0		ABAARM
O=C([O-])[C@@H]1CCc2n[nH]nc2C1	82402680	169348923	/nfs/dbraw/zinc/34/89/23/169348923.db2.gz	JPYZNEPMEUAIJD-SCSAIBSYSA-N	-1	0	167.168	-0.006	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCn2cnnc2C1	84331085	169348945	/nfs/dbraw/zinc/34/89/45/169348945.db2.gz	AHGWQQUNZYVUPU-RXMQYKEDSA-N	-1	0	167.168	-0.075	50	0		ABAARM
O=C([O-])[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1	3873052	169348958	/nfs/dbraw/zinc/34/89/58/169348958.db2.gz	NRSBQSJHFYZIPH-IUYQGCFVSA-N	-1	0	159.141	-0.866	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1C[C@@H](C(=O)[O-])C[NH2+]1	3796127	169348967	/nfs/dbraw/zinc/34/89/67/169348967.db2.gz	NRSBQSJHFYZIPH-DMTCNVIQSA-N	-1	0	159.141	-0.866	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CN1	5426372	169349185	/nfs/dbraw/zinc/34/91/85/169349185.db2.gz	WBGBOXYJYPVLQJ-REOHCLBHSA-N	-1	0	87.078	-0.957	50	0		ABAARM
O=C([O-])[C@@H]1C[NH2+]CC[C@H]1C(=O)[O-]	33799325	169349220	/nfs/dbraw/zinc/34/92/20/169349220.db2.gz	UBLWASUIZDSYFN-RFZPGFLSSA-N	-1	0	173.168	-0.619	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1CCc2n[nH]c(=O)n2C1	90225730	169349237	/nfs/dbraw/zinc/34/92/37/169349237.db2.gz	NGYYYNPZWSICGP-SCSAIBSYSA-N	-1	0	183.167	-0.782	50	0		ABAARM
O=C([O-])[C@@H]1Cc2cncn2C(=O)N1	71335032	169349477	/nfs/dbraw/zinc/34/94/77/169349477.db2.gz	QRHVJFJTKLUIDU-YFKPBYRVSA-N	-1	0	181.151	-0.550	50	0		ABAARM
O=C([O-])[C@@H]1C[C@H]1c1nc[nH]n1	42041149	169349494	/nfs/dbraw/zinc/34/94/94/169349494.db2.gz	XSEMHAHPSXESOA-QWWZWVQMSA-N	-1	0	153.141	-0.007	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1C[C@@H]1c1nc[nH]n1	42041152	169349882	/nfs/dbraw/zinc/34/98/82/169349882.db2.gz	XSEMHAHPSXESOA-IUYQGCFVSA-N	-1	0	153.141	-0.007	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1C[C@H](C(=O)[O-])CC[NH2+]1	5134230	169349940	/nfs/dbraw/zinc/34/99/40/169349940.db2.gz	WXUOEIRUBILDKO-UHNVWZDZSA-N	-1	0	173.168	-0.476	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1C[C@@H](O)C1	100009211	169349979	/nfs/dbraw/zinc/34/99/79/169349979.db2.gz	ZSHGVMYLGGANKU-JPYJGEKTSA-N	-1	0	116.116	-0.158	50	0		ABAARM
O=C([O-])[C@@H]1O[C@@H](O)CS1	2387431	169350344	/nfs/dbraw/zinc/35/03/44/169350344.db2.gz	LOWHAEXKCMFUMV-VVJJHMBFSA-N	-1	0	150.155	-0.521	50	0		ABAARM
O=C([O-])[C@@H]1O[C@H](O)CS1	5480516	169350496	/nfs/dbraw/zinc/35/04/96/169350496.db2.gz	LOWHAEXKCMFUMV-ZAFYKAAXSA-N	-1	0	150.155	-0.521	50	0		ABAARM
O=C([O-])[C@@]12COCC[C@@H]1O2	299803900	169350679	/nfs/dbraw/zinc/35/06/79/169350679.db2.gz	JYVKSEINCYQKNO-UJURSFKZSA-N	-1	0	144.126	-0.371	50	0		ABAARM
O=C([O-])[C@H](CO)n1ccnc1	104401632	169350844	/nfs/dbraw/zinc/35/08/44/169350844.db2.gz	COVAWTFHNHDTAA-YFKPBYRVSA-N	-1	0	156.141	-0.499	50	0	in-vitro	ABAARM
O=C([O-])[C@H](O)C1CC1	41047748	169350847	/nfs/dbraw/zinc/35/08/47/169350847.db2.gz	WGYFYSOUPAKFHY-SCSAIBSYSA-N	-1	0	116.116	-0.158	50	0	in-vitro	ABAARM
O=C([O-])[C@H](O)CF	33505626	169350860	/nfs/dbraw/zinc/35/08/60/169350860.db2.gz	UYIAUFVPRSSBGY-UWTATZPHSA-N	-1	0	108.068	-0.599	50	0	in-vitro	ABAARM
O=C([O-])[C@H](O)Cc1c[nH]cn1	96061862	169350964	/nfs/dbraw/zinc/35/09/64/169350964.db2.gz	ACZFBYCNAVEFLC-RXMQYKEDSA-N	-1	0	156.141	-0.602	50	0	in-vitro	ABAARM
O=C([O-])[C@H](O)c1c[nH]cn1	34498510	169351084	/nfs/dbraw/zinc/35/10/84/169351084.db2.gz	YNSMBKRAYNVKBN-SCSAIBSYSA-N	-1	0	142.114	-0.472	50	0		ABAARM
O=C([O-])[C@H](O)C(F)(F)F	1686792	169351131	/nfs/dbraw/zinc/35/11/31/169351131.db2.gz	BVKGUTLIPHZYCX-SFOWXEAESA-N	-1	0	144.048	-0.006	50	0	in-vitro	ABAARM
O=C([O-])[C@H](O)CCCO	13539232	169351232	/nfs/dbraw/zinc/35/12/32/169351232.db2.gz	HVXQNGWJNMRWIP-SCSAIBSYSA-N	-1	0	134.131	-0.796	50	0		ABAARM
O=C([O-])[C@H](O)[C@H](O)c1ccc(O)cc1	85224978	169351258	/nfs/dbraw/zinc/35/12/58/169351258.db2.gz	LERAXVLCHXAZGX-HTQZYQBOSA-N	-1	0	198.174	-0.129	50	0	biogenic	ABAARM
O=C([O-])[C@H](O)[C@@H](O)c1ccc(O)cc1	85224974	169351329	/nfs/dbraw/zinc/35/13/29/169351329.db2.gz	LERAXVLCHXAZGX-JGVFFNPUSA-N	-1	0	198.174	-0.129	50	0	biogenic	ABAARM
O=C([O-])[C@H]1CCCS(=O)(=O)C1	38671795	169351506	/nfs/dbraw/zinc/35/15/06/169351506.db2.gz	UGIYZUNKFKCETD-YFKPBYRVSA-N	-1	0	178.209	-0.104	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCCS1(=O)=O	5426150	169351536	/nfs/dbraw/zinc/35/15/36/169351536.db2.gz	TTZCAAIAOJHFIM-SCSAIBSYSA-N	-1	0	164.182	-0.352	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCC[NH2+][C@@H]1C(=O)[O-]	3870321	169351653	/nfs/dbraw/zinc/35/16/53/169351653.db2.gz	PTLWNCBCBZZBJI-WHFBIAKZSA-N	-1	0	173.168	-0.476	50	0		ABAARM
O=C([O-])[C@H]1CC(=O)N(c2cc[nH]n2)C1	12397801	169351675	/nfs/dbraw/zinc/35/16/75/169351675.db2.gz	REETVGITVYSDGB-YFKPBYRVSA-N	-1	0	195.178	-0.153	50	0		ABAARM
O=C([O-])[C@H]1CCC[NH2+][C@H]1C(=O)[O-]	3870319	169351702	/nfs/dbraw/zinc/35/17/02/169351702.db2.gz	PTLWNCBCBZZBJI-CRCLSJGQSA-N	-1	0	173.168	-0.476	50	0		ABAARM
O=C([O-])[C@H]1CC(=O)N(c2cn[nH]c2)C1	35763444	169351771	/nfs/dbraw/zinc/35/17/71/169351771.db2.gz	OXTYWNUUIMVAGL-YFKPBYRVSA-N	-1	0	195.178	-0.153	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1	14657947	169351814	/nfs/dbraw/zinc/35/18/14/169351814.db2.gz	SOOPBZRXJMNXTF-RFZPGFLSSA-N	-1	0	173.168	-0.334	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCCCNC1=O	34100783	169351864	/nfs/dbraw/zinc/35/18/64/169351864.db2.gz	MQXIMPGNIJCBHZ-YFKPBYRVSA-N	-1	0	157.169	-0.013	50	0		ABAARM
O=C([O-])[C@H]1CCCNC1=O	39218873	169352055	/nfs/dbraw/zinc/35/20/55/169352055.db2.gz	HQSIETYOWKHBCH-BYPYZUCNSA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCO1	16083112	169352512	/nfs/dbraw/zinc/35/25/12/169352512.db2.gz	ZKCXAZCRQJSFTQ-GSVOUGTGSA-N	-1	0	102.089	-0.140	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CC[NH2+][C@H](C(=O)[O-])C1	5134232	169352522	/nfs/dbraw/zinc/35/25/22/169352522.db2.gz	WXUOEIRUBILDKO-WHFBIAKZSA-N	-1	0	173.168	-0.476	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCNC1=O	34067195	169352607	/nfs/dbraw/zinc/35/26/07/169352607.db2.gz	HPQCENXKIPSQSA-VKHMYHEASA-N	-1	0	129.115	-0.793	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCS(=O)(=O)C1	4218305	169352618	/nfs/dbraw/zinc/35/26/18/169352618.db2.gz	ASRQWTBGINUTIX-BYPYZUCNSA-N	-1	0	164.182	-0.494	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCCn2c1n[nH]c2=O	95218212	169352630	/nfs/dbraw/zinc/35/26/30/169352630.db2.gz	FKNLOWWPOKPDIA-BYPYZUCNSA-N	-1	0	183.167	-0.467	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CC[NH2+]C[C@@H]1C(=O)[O-]	33799326	169352683	/nfs/dbraw/zinc/35/26/83/169352683.db2.gz	UBLWASUIZDSYFN-WHFBIAKZSA-N	-1	0	173.168	-0.619	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CC[NH2+]C[C@H]1C(=O)[O-]	33799327	169352707	/nfs/dbraw/zinc/35/27/07/169352707.db2.gz	UBLWASUIZDSYFN-CRCLSJGQSA-N	-1	0	173.168	-0.619	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CC[NH2+][C@@H]1C(=O)[O-]	5134235	169352778	/nfs/dbraw/zinc/35/27/78/169352778.db2.gz	GLQKHRAKKLRGNR-IMJSIDKUSA-N	-1	0	159.141	-0.866	50	0		ABAARM
O=C([O-])[C@H]1CCc2n[nH]c(=O)cc2C1	96531379	169352883	/nfs/dbraw/zinc/35/28/83/169352883.db2.gz	FGJSPPZYTZASKN-YFKPBYRVSA-N	-1	0	194.190	-0.041	50	0		ABAARM
O=C([O-])[C@H]1CC[NH2+][C@@H](C(=O)[O-])C1	5134239	169352954	/nfs/dbraw/zinc/35/29/54/169352954.db2.gz	WXUOEIRUBILDKO-CRCLSJGQSA-N	-1	0	173.168	-0.476	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CC[NH2+][C@H]1C(=O)[O-]	5134243	169352955	/nfs/dbraw/zinc/35/29/55/169352955.db2.gz	GLQKHRAKKLRGNR-IUYQGCFVSA-N	-1	0	159.141	-0.866	50	0		ABAARM
O=C([O-])[C@H]1CCn2nncc2C1	84312905	169353311	/nfs/dbraw/zinc/35/33/11/169353311.db2.gz	HFIGPGQSJCURTH-YFKPBYRVSA-N	-1	0	167.168	-0.075	50	0		ABAARM
O=C([O-])[C@H]1CSC[C@H](C(=O)[O-])[NH2+]1	13544011	169353339	/nfs/dbraw/zinc/35/33/39/169353339.db2.gz	MHRLWUPLSHYLOK-QWWZWVQMSA-N	-1	0	191.208	-0.771	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1COCCO1	20446297	169353367	/nfs/dbraw/zinc/35/33/67/169353367.db2.gz	VGBAYGFELCUXBS-SCSAIBSYSA-N	-1	0	132.115	-0.514	50	0		ABAARM
O=C([O-])[C@H]1CCc2nncn2C1	34924847	169353397	/nfs/dbraw/zinc/35/33/97/169353397.db2.gz	XGJLPEDJGWACIX-YFKPBYRVSA-N	-1	0	167.168	-0.075	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCc2n[nH]c(=O)n21	57354425	169353402	/nfs/dbraw/zinc/35/34/02/169353402.db2.gz	XYXYALXHEHBWMU-GSVOUGTGSA-N	-1	0	169.140	-0.857	50	0		ABAARM
O=C([O-])[C@H]1CCc2ncnn2C1	82751031	169353511	/nfs/dbraw/zinc/35/35/11/169353511.db2.gz	WEUWAPJIZBOIDP-YFKPBYRVSA-N	-1	0	167.168	-0.075	50	0		ABAARM
O=C([O-])[C@H]1CCc2n[nH]nc2C1	82402679	169353580	/nfs/dbraw/zinc/35/35/80/169353580.db2.gz	JPYZNEPMEUAIJD-BYPYZUCNSA-N	-1	0	167.168	-0.006	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCc2n[nH]c(=O)n2C1	90225729	169353589	/nfs/dbraw/zinc/35/35/89/169353589.db2.gz	NGYYYNPZWSICGP-BYPYZUCNSA-N	-1	0	183.167	-0.782	50	0		ABAARM
O=C([O-])[C@H]1CSC[C@@H](C(=O)[O-])[NH2+]1	18087165	169353603	/nfs/dbraw/zinc/35/36/03/169353603.db2.gz	MHRLWUPLSHYLOK-ZXZARUISSA-N	-1	0	191.208	-0.771	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCn2ncnc2C1	82750966	169353642	/nfs/dbraw/zinc/35/36/42/169353642.db2.gz	CLBJSNQAXRBLHZ-YFKPBYRVSA-N	-1	0	167.168	-0.075	50	0		ABAARM
O=C([O-])[C@H]1CO1	1726126	169353662	/nfs/dbraw/zinc/35/36/62/169353662.db2.gz	OTGHWLKHGCENJV-UWTATZPHSA-N	-1	0	88.062	-0.530	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1C[C@@H]1c1nc[nH]n1	42041146	169353765	/nfs/dbraw/zinc/35/37/65/169353765.db2.gz	XSEMHAHPSXESOA-IMJSIDKUSA-N	-1	0	153.141	-0.007	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1CCn2cnnc2C1	84331084	169354022	/nfs/dbraw/zinc/35/40/22/169354022.db2.gz	AHGWQQUNZYVUPU-YFKPBYRVSA-N	-1	0	167.168	-0.075	50	0		ABAARM
O=C([O-])[C@H]1CCc2nnnn2CC1	306815819	169354073	/nfs/dbraw/zinc/35/40/73/169354073.db2.gz	BARXHIOTWFVOAL-YFKPBYRVSA-N	-1	0	182.183	-0.290	50	0		ABAARM
O=C([O-])[C@H]1C[C@H]1c1nc[nH]n1	42041143	169354434	/nfs/dbraw/zinc/35/44/34/169354434.db2.gz	XSEMHAHPSXESOA-DMTCNVIQSA-N	-1	0	153.141	-0.007	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1[NH2+]CCC[C@H]1C(=O)[O-]	3870322	169354471	/nfs/dbraw/zinc/35/44/71/169354471.db2.gz	PTLWNCBCBZZBJI-UHNVWZDZSA-N	-1	0	173.168	-0.476	50	0		ABAARM
O=C([O-])[C@H]1[NH2+]CC[C@H]1C(=O)[O-]	5134234	169354477	/nfs/dbraw/zinc/35/44/77/169354477.db2.gz	GLQKHRAKKLRGNR-DMTCNVIQSA-N	-1	0	159.141	-0.866	50	0		ABAARM
O=C([O-])[C@H]1C[C@H](O)C[C@H](O)C1	257355028	169354524	/nfs/dbraw/zinc/35/45/24/169354524.db2.gz	JOIXGDNGAXHWPO-STNDOWJSSA-N	-1	0	160.169	-0.407	50	0		ABAARM
O=C([O-])[C@H]1C[C@H](O)C1	100077688	169354732	/nfs/dbraw/zinc/35/47/32/169354732.db2.gz	ZSHGVMYLGGANKU-ZXZARUISSA-N	-1	0	116.116	-0.158	50	0		ABAARM
O=C([O-])[C@H]1O[C@H](O)CS1	5480514	169355126	/nfs/dbraw/zinc/35/51/26/169355126.db2.gz	LOWHAEXKCMFUMV-OKKQSCSOSA-N	-1	0	150.155	-0.521	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1O[C@@H](O)CS1	5480498	169355131	/nfs/dbraw/zinc/35/51/31/169355131.db2.gz	LOWHAEXKCMFUMV-FONMRSAGSA-N	-1	0	150.155	-0.521	50	0		ABAARM
O=C([O-])c1cc(=O)n2nc[nH]c2n1	100484792	169355232	/nfs/dbraw/zinc/35/52/32/169355232.db2.gz	FZEGQZXFYKTDOK-UHFFFAOYSA-N	-1	0	180.123	-0.884	50	0	in-vitro	ABAARM
O=C([O-])c1cc(=O)[nH]cn1	2164507	169355354	/nfs/dbraw/zinc/35/53/54/169355354.db2.gz	QYGHXDAYBIFGKI-UHFFFAOYSA-N	-1	0	140.098	-0.532	50	0	in-vitro	ABAARM
O=C([O-])c1cnncc1O	2028117	169355444	/nfs/dbraw/zinc/35/54/44/169355444.db2.gz	YDRRCUWMPDQDFA-UHFFFAOYSA-N	-1	0	140.098	-0.532	50	0	in-vitro	ABAARM
O=C([O-])c1c[nH]c2ccnn2c1=O	35243251	169355560	/nfs/dbraw/zinc/35/55/60/169355560.db2.gz	JKTDETWPCYQKLN-UHFFFAOYSA-N	-1	0	179.135	-0.279	50	0		ABAARM
O=C([O-])c1c[nH]c(=O)o1	144785280	169355574	/nfs/dbraw/zinc/35/55/74/169355574.db2.gz	JYNCBJSUVBTQPI-UHFFFAOYSA-N	-1	0	129.071	-0.334	50	0		ABAARM
O=C([O-])c1cc(-n2cnnc2)[nH]n1	19737392	169355591	/nfs/dbraw/zinc/35/55/91/169355591.db2.gz	FACKENXKFCKWNC-UHFFFAOYSA-N	-1	0	179.139	-0.311	50	0		ABAARM
O=C([O-])c1c[nH]c(=O)cn1	2556462	169355592	/nfs/dbraw/zinc/35/55/92/169355592.db2.gz	CGQFCIHUUCMACC-UHFFFAOYSA-N	-1	0	140.098	-0.532	50	0	in-vitro	ABAARM
O=C([O-])c1c[n+]([O-])ccn1	2559863	169355653	/nfs/dbraw/zinc/35/56/53/169355653.db2.gz	ACHIKYKJUATOBT-UHFFFAOYSA-N	-1	0	140.098	-0.587	50	0	in-vitro	ABAARM
O=C([O-])c1cc(=O)[nH]c(=S)[nH]1	7995928	169355655	/nfs/dbraw/zinc/35/56/55/169355655.db2.gz	ISOQUWRYYNKKGX-UHFFFAOYSA-N	-1	0	172.165	-0.243	50	0	in-vitro	ABAARM
O=C([O-])c1c[nH]nc1-n1cnnn1	5642230	169355693	/nfs/dbraw/zinc/35/56/93/169355693.db2.gz	QRWRAPLZMIQPNY-UHFFFAOYSA-N	-1	0	180.127	-0.916	50	0	in-vitro	ABAARM
O=C([O-])c1cc(=O)c(O)c[nH]1	6382813	169355697	/nfs/dbraw/zinc/35/56/97/169355697.db2.gz	GMYHFMYEZAGTBN-UHFFFAOYSA-N	-1	0	155.109	-0.221	50	0		ABAARM
O=C([O-])c1c[nH]c(=O)cc1O	83443940	169355762	/nfs/dbraw/zinc/35/57/62/169355762.db2.gz	QJLHSJRQOWSNMD-UHFFFAOYSA-N	-1	0	155.109	-0.221	50	0	in-vitro	ABAARM
O=C([O-])c1c[nH]c(=O)c(O)c1	33645195	169355767	/nfs/dbraw/zinc/35/57/67/169355767.db2.gz	GNZULNKSXZNZBO-UHFFFAOYSA-N	-1	0	155.109	-0.221	50	0	in-vitro	ABAARM
O=C([O-])c1cc(-n2cnnn2)[nH]n1	6413848	169355834	/nfs/dbraw/zinc/35/58/34/169355834.db2.gz	QMCYTZWSWDTSML-UHFFFAOYSA-N	-1	0	180.127	-0.916	50	0	in-vitro	ABAARM
O=C([O-])c1c[nH]nc1-n1cnnc1	19737393	169355967	/nfs/dbraw/zinc/35/59/67/169355967.db2.gz	MLNCHKAEQNAJHY-UHFFFAOYSA-N	-1	0	179.139	-0.311	50	0		ABAARM
O=C([O-])c1c[nH]c(=O)[nH]1	6667673	169355981	/nfs/dbraw/zinc/35/59/81/169355981.db2.gz	XJSWLMGZMRUNLP-UHFFFAOYSA-N	-1	0	128.087	-0.187	50	0		ABAARM
O=C([O-])c1cc(CO)[nH]n1	20442183	169356142	/nfs/dbraw/zinc/35/61/42/169356142.db2.gz	OKEYZZIQFMYAIA-UHFFFAOYSA-N	-1	0	142.114	-0.400	50	0		ABAARM
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1	1408068	169356318	/nfs/dbraw/zinc/35/63/18/169356318.db2.gz	PXQPEWDEAKTCGB-UHFFFAOYSA-N	-1	0	156.097	-0.414	50	0	endogenous,world	ABAARM
O=C([O-])c1cc(CO)on1	6658126	169356498	/nfs/dbraw/zinc/35/64/98/169356498.db2.gz	MZEMFJMDJPVEDB-UHFFFAOYSA-N	-1	0	143.098	-0.135	50	0	in-vitro	ABAARM
O=C([O-])c1cc(=O)[nH][nH]1	5114057	169356648	/nfs/dbraw/zinc/35/66/48/169356648.db2.gz	FERCTUUKKXAWIL-UHFFFAOYSA-N	-1	0	128.087	-0.187	50	0	in-vitro	ABAARM
O=C([O-])c1cc[nH]c(=O)c1O	59999382	169357237	/nfs/dbraw/zinc/35/72/37/169357237.db2.gz	QAXXNCFVWRLTKK-UHFFFAOYSA-N	-1	0	155.109	-0.221	50	0		ABAARM
O=C([O-])c1ccnc(=O)[nH]1	1690468	169357316	/nfs/dbraw/zinc/35/73/16/169357316.db2.gz	OEPPJKDEBZBNNG-UHFFFAOYSA-N	-1	0	140.098	-0.532	50	0	in-vitro	ABAARM
O=C([O-])c1ccc(=O)n2c1NCC2	100027356	169357340	/nfs/dbraw/zinc/35/73/40/169357340.db2.gz	GCVCGPPYESIYPU-UHFFFAOYSA-N	-1	0	180.163	-0.028	50	0		ABAARM
O=C([O-])c1ccc(-n2cncn2)nn1	37461741	169357345	/nfs/dbraw/zinc/35/73/45/169357345.db2.gz	BLZRQQCUUMMUEP-UHFFFAOYSA-N	-1	0	191.150	-0.245	50	0		ABAARM
O=C([O-])c1ccc(=O)[nH]n1	1087916	169357379	/nfs/dbraw/zinc/35/73/79/169357379.db2.gz	GIFSROMQVPUQFK-UHFFFAOYSA-N	-1	0	140.098	-0.532	50	0	in-vitro	ABAARM
O=C([O-])c1cc2n(n1)CCO2	45930110	169357490	/nfs/dbraw/zinc/35/74/90/169357490.db2.gz	VIJQAWCUVDTCAZ-UHFFFAOYSA-N	-1	0	154.125	-0.026	50	0	in-vitro	ABAARM
O=C([O-])c1cc2n(n1)CCNC2=O	98180715	169357542	/nfs/dbraw/zinc/35/75/42/169357542.db2.gz	PGKJZAYMAPBKKA-UHFFFAOYSA-N	-1	0	181.151	-0.675	50	0	in-vitro	ABAARM
O=C([O-])c1ccc(-n2cnnn2)cn1	128396074	169357731	/nfs/dbraw/zinc/35/77/31/169357731.db2.gz	JZBXKGRNDXEWGW-UHFFFAOYSA-N	-1	0	191.150	-0.245	50	0	in-vitro	ABAARM
O=C([O-])c1ccc(=O)n(CCF)n1	129591330	169357736	/nfs/dbraw/zinc/35/77/36/169357736.db2.gz	RESGRANGLYHDSL-UHFFFAOYSA-N	-1	0	186.142	-0.089	50	0		ABAARM
O=C([O-])c1cc2n(n1)CCCNC2=O	2597296	169357877	/nfs/dbraw/zinc/35/78/77/169357877.db2.gz	LFLRTNQEZPEXSH-UHFFFAOYSA-N	-1	0	195.178	-0.285	50	0	in-vitro	ABAARM
O=C([O-])c1ccc(=O)n(CCO)c1	21508516	169357981	/nfs/dbraw/zinc/35/79/81/169357981.db2.gz	ZSJTUWFIMLIJIB-UHFFFAOYSA-N	-1	0	183.163	-0.461	50	0		ABAARM
O=C([O-])c1ccc2[nH]c(=O)[nH]c2n1	213602991	169358233	/nfs/dbraw/zinc/35/82/33/169358233.db2.gz	KZOPNRQOQDLFBD-UHFFFAOYSA-N	-1	0	179.135	-0.051	50	0	in-vitro	ABAARM
O=C([O-])c1cn[nH]c(=O)c1	20357820	169359145	/nfs/dbraw/zinc/35/91/45/169359145.db2.gz	PSMIHCDKMNXTAY-UHFFFAOYSA-N	-1	0	140.098	-0.532	50	0	in-vitro	ABAARM
O=C([O-])c1cnc2[nH]ccn2c1=O	1636644	169359209	/nfs/dbraw/zinc/35/92/09/169359209.db2.gz	DTXAFRQZYWEOTI-UHFFFAOYSA-N	-1	0	179.135	-0.279	50	0		ABAARM
O=C([O-])c1cn(C2COC2)nn1	96320267	169359243	/nfs/dbraw/zinc/35/92/43/169359243.db2.gz	XNZMBOFLVOQECH-UHFFFAOYSA-N	-1	0	169.140	-0.452	50	0		ABAARM
O=C([O-])c1c[nH]c2ncnn2c1=O	19090242	169359303	/nfs/dbraw/zinc/35/93/03/169359303.db2.gz	VATFJGOHFDHQTN-UHFFFAOYSA-N	-1	0	180.123	-0.472	50	0		ABAARM
O=C([O-])c1ccn[nH]c1=O	20357821	169359333	/nfs/dbraw/zinc/35/93/33/169359333.db2.gz	AZNSKHLQNCKBHC-UHFFFAOYSA-N	-1	0	140.098	-0.120	50	0		ABAARM
O=C([O-])c1cn([C@@H]2CCOC2)nn1	69624775	169359391	/nfs/dbraw/zinc/35/93/91/169359391.db2.gz	LYHIKNKEQITTAB-RXMQYKEDSA-N	-1	0	183.167	-0.062	50	0	in-vitro	ABAARM
O=C([O-])c1cnc2[nH]c(=O)[nH]c2c1	108266257	169359405	/nfs/dbraw/zinc/35/94/05/169359405.db2.gz	IDEVCIBIGOEXJR-UHFFFAOYSA-N	-1	0	179.135	-0.051	50	0	in-vitro	ABAARM
O=C([O-])c1cnc(=O)[nH]c1	30678563	169359522	/nfs/dbraw/zinc/35/95/22/169359522.db2.gz	CRCVTNHORFBTSX-UHFFFAOYSA-N	-1	0	140.098	-0.532	50	0	in-vitro	ABAARM
O=C([O-])c1c[nH]c2n[nH]c(=O)c-2c1	100651992	169359542	/nfs/dbraw/zinc/35/95/42/169359542.db2.gz	BOOLACNCOOAZCY-UHFFFAOYSA-N	-1	0	179.135	-0.051	50	0		ABAARM
O=C([O-])c1ccnn1CCO	70257215	169359585	/nfs/dbraw/zinc/35/95/85/169359585.db2.gz	MFJWLLZSAKKBGA-UHFFFAOYSA-N	-1	0	156.141	-0.426	50	0	in-vitro	ABAARM
O=C([O-])c1cn2cnnc2[nH]c1=O	11848530	169359633	/nfs/dbraw/zinc/35/96/33/169359633.db2.gz	XUWOCPJRQIPGIJ-UHFFFAOYSA-N	-1	0	180.123	-0.472	50	0		ABAARM
O=C([O-])c1c[nH]c(=O)c([O-])n1	75542353	169359687	/nfs/dbraw/zinc/35/96/87/169359687.db2.gz	GKJAAQNJIUKDQK-UHFFFAOYSA-N	-1	0	156.097	-0.414	50	0		ABAARM
O=C([O-])c1ccnc2ncnn12	12505699	169359855	/nfs/dbraw/zinc/35/98/55/169359855.db2.gz	XKPHOIBYGSRXTJ-UHFFFAOYSA-N	-1	0	164.124	-0.178	50	0	in-vitro	ABAARM
O=C([O-])c1cn[nH]n1	4876871	169359877	/nfs/dbraw/zinc/35/98/77/169359877.db2.gz	GTODOEDLCNTSLG-UHFFFAOYSA-N	-1	0	113.076	-0.497	50	0		ABAARM
O=C([O-])c1cn([C@H]2CCOC2)nn1	69624778	169359945	/nfs/dbraw/zinc/35/99/45/169359945.db2.gz	LYHIKNKEQITTAB-YFKPBYRVSA-N	-1	0	183.167	-0.062	50	0	in-vitro	ABAARM
O=C([O-])c1cnn(CO)c1	8733282	169360129	/nfs/dbraw/zinc/36/01/29/169360129.db2.gz	WHIDELRBKKDGLY-UHFFFAOYSA-N	-1	0	142.114	-0.469	50	0		ABAARM
O=C([O-])c1cnc[nH]c1=O	16857698	169360427	/nfs/dbraw/zinc/36/04/27/169360427.db2.gz	JKDACPUPAMICIA-UHFFFAOYSA-N	-1	0	140.098	-0.532	50	0	in-vitro	ABAARM
O=C([O-])c1cncc(=O)[nH]1	22000491	169360550	/nfs/dbraw/zinc/36/05/50/169360550.db2.gz	LHXIGTYJDLGWRO-UHFFFAOYSA-N	-1	0	140.098	-0.532	50	0	in-vitro	ABAARM
O=C([O-])c1cnon1	1295964	169360687	/nfs/dbraw/zinc/36/06/87/169360687.db2.gz	JBLHCUQCDKBPGY-UHFFFAOYSA-N	-1	0	114.060	-0.232	50	0	in-vitro	ABAARM
O=C([O-])c1cnn(CCO)c1	19480910	169360762	/nfs/dbraw/zinc/36/07/62/169360762.db2.gz	NUHXGWJMJWTPGI-UHFFFAOYSA-N	-1	0	156.141	-0.426	50	0	in-vitro	ABAARM
O=C([O-])c1cnn2c1OCC2	96029473	169360784	/nfs/dbraw/zinc/36/07/84/169360784.db2.gz	XPHNBRIOESOWQT-UHFFFAOYSA-N	-1	0	154.125	-0.026	50	0		ABAARM
O=C([O-])c1cncc(C(=O)NCO)c1	1568343	169360922	/nfs/dbraw/zinc/36/09/22/169360922.db2.gz	HKGBHMNJZSMULR-UHFFFAOYSA-N	-1	0	196.162	-0.541	50	0	in-vitro	ABAARM
O=C([O-])c1cc[nH]c(=O)c1	19735719	169368142	/nfs/dbraw/zinc/36/81/42/169368142.db2.gz	SLWKUVKKTFKILI-UHFFFAOYSA-N	-1	0	139.110	-0.002	50	0		ABAARM
O=C1CC(C(=O)[O-])CC(=O)N1	1671836	169368564	/nfs/dbraw/zinc/36/85/64/169368564.db2.gz	QQGLSDQDZJVJSB-UHFFFAOYSA-N	-1	0	157.125	-0.876	50	0		ABAARM
O=C1CCC(C(=O)[O-])=NN1	153007	169369696	/nfs/dbraw/zinc/36/96/96/169369696.db2.gz	VUADWGRLHPTYPI-UHFFFAOYSA-N	-1	0	142.114	-0.663	50	0	in-vitro	ABAARM
O=C1CCCS(=O)(=O)[N-]1	12471736	169371444	/nfs/dbraw/zinc/37/14/44/169371444.db2.gz	PBILQPVGEGXWKT-UHFFFAOYSA-N	-1	0	149.171	-0.774	50	0	in-vitro	ABAARM
O=C1CCCN1CC[P@](=O)([O-])O	4482253	169371975	/nfs/dbraw/zinc/37/19/75/169371975.db2.gz	QUNUPCFSHRVPAN-UHFFFAOYSA-N	-1	0	193.139	-0.214	50	0		ABAARM
O=C1CCC[C@@H](C(=O)[O-])N1	12647844	169372197	/nfs/dbraw/zinc/37/21/97/169372197.db2.gz	FZXCPFJMYOQZCA-BYPYZUCNSA-N	-1	0	143.142	-0.260	50	0	in-vitro	ABAARM
O=C1CCCN1C[P@](=O)([O-])O	20146245	169372205	/nfs/dbraw/zinc/37/22/05/169372205.db2.gz	SRWRTHLVKIEPGY-UHFFFAOYSA-N	-1	0	179.112	-0.256	50	0		ABAARM
O=C1CCC[C@H](C(=O)[O-])N1	2512949	169372613	/nfs/dbraw/zinc/37/26/13/169372613.db2.gz	FZXCPFJMYOQZCA-SCSAIBSYSA-N	-1	0	143.142	-0.260	50	0	in-vitro	ABAARM
O=C1CCO[C@H](C(=O)[O-])C1	32218289	169374678	/nfs/dbraw/zinc/37/46/78/169374678.db2.gz	BYCCHEBOFRPHMM-YFKPBYRVSA-N	-1	0	144.126	-0.181	50	0		ABAARM
O=C1CCO[C@@H](C(=O)[O-])C1	32218290	169375045	/nfs/dbraw/zinc/37/50/45/169375045.db2.gz	BYCCHEBOFRPHMM-RXMQYKEDSA-N	-1	0	144.126	-0.181	50	0		ABAARM
O=C1CC[C@H](C(=O)[O-])CN1	12343438	169375270	/nfs/dbraw/zinc/37/52/70/169375270.db2.gz	LWZUSLUUMWDITR-BYPYZUCNSA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
O=C1CC[C@H](C(=O)[O-])N1	3598262	169375344	/nfs/dbraw/zinc/37/53/44/169375344.db2.gz	ODHCTXKNWHHXJC-GSVOUGTGSA-N	-1	0	129.115	-0.650	50	0	endogenous,in-man	ABAARM
O=C1CC[C@H](C(=O)[O-])NC(=O)N1	4967338	169375469	/nfs/dbraw/zinc/37/54/69/169375469.db2.gz	NRTMXTDGNGLIJV-GSVOUGTGSA-N	-1	0	172.140	-0.941	50	0		ABAARM
O=C1CC[C@H](C(=O)[O-])NC1	39294165	169375483	/nfs/dbraw/zinc/37/54/83/169375483.db2.gz	YXHXRACVAHDTEL-RXMQYKEDSA-N	-1	0	143.142	-0.608	50	0	in-vitro	ABAARM
O=C1CC[C@H](C(=O)[O-])CCN1	83268981	169375635	/nfs/dbraw/zinc/37/56/35/169375635.db2.gz	OBFVZDIXAGVZLZ-YFKPBYRVSA-N	-1	0	157.169	-0.013	50	0		ABAARM
O=C1CC[C@H](C(=O)[O-])O1	4262240	169375952	/nfs/dbraw/zinc/37/59/52/169375952.db2.gz	QVADRSWDTZDDGR-GSVOUGTGSA-N	-1	0	130.099	-0.223	50	0	in-man	ABAARM
O=C1COC(=O)[N-]1	1709820	169378284	/nfs/dbraw/zinc/37/82/84/169378284.db2.gz	COWNFYYYZFRNOY-UHFFFAOYSA-N	-1	0	101.061	-0.747	50	0	in-vitro	ABAARM
O=C1CN[C@H](C(=O)[O-])C1	901173	169378365	/nfs/dbraw/zinc/37/83/65/169378365.db2.gz	HFXAFXVXPMUQCQ-BYPYZUCNSA-N	-1	0	129.115	-0.998	50	0	in-vitro	ABAARM
O=C1CN[C@@H](C(=O)[O-])C1	901176	169378380	/nfs/dbraw/zinc/37/83/80/169378380.db2.gz	HFXAFXVXPMUQCQ-SCSAIBSYSA-N	-1	0	129.115	-0.998	50	0	in-vitro	ABAARM
O=C1CSC(=O)[N-]1	8554292	169379787	/nfs/dbraw/zinc/37/97/87/169379787.db2.gz	ZOBPZXTWZATXDG-UHFFFAOYSA-N	-1	0	117.129	-0.031	50	0	investigational	ABAARM
O=C1C=C([O-])COC1	4622256	169379907	/nfs/dbraw/zinc/37/99/07/169379907.db2.gz	SMIQVIXGQSMHKF-UHFFFAOYSA-N	-1	0	114.100	-0.455	50	0		ABAARM
O=C1C[C@@H](C(=O)[O-])CCN1	75772201	169380137	/nfs/dbraw/zinc/38/01/37/169380137.db2.gz	BKZYLQVOHBJVPC-BYPYZUCNSA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
O=C1CSC[C@@H](C(=O)[O-])N1	259584	169380472	/nfs/dbraw/zinc/38/04/72/169380472.db2.gz	ZCITVSIKDJSWSS-VKHMYHEASA-N	-1	0	161.182	-0.697	50	0	in-vitro	ABAARM
O=C1C[C@@H](C(=O)[O-])CN1	19088167	169380670	/nfs/dbraw/zinc/38/06/70/169380670.db2.gz	GZVHQYZRBCSHAI-GSVOUGTGSA-N	-1	0	129.115	-0.793	50	0	in-vitro	ABAARM
O=C1C[C@@H](C(=O)[O-])CO1	88189687	169380750	/nfs/dbraw/zinc/38/07/50/169380750.db2.gz	ONSWFYLALGXCIQ-GSVOUGTGSA-N	-1	0	130.099	-0.366	50	0		ABAARM
O=C1CSC[C@H](C(=O)[O-])N1	259586	169381002	/nfs/dbraw/zinc/38/10/02/169381002.db2.gz	ZCITVSIKDJSWSS-GSVOUGTGSA-N	-1	0	161.182	-0.697	50	0	in-vitro	ABAARM
O=C1C[C@@H]([P@@H](=O)[O-])CO1	18196451	169381589	/nfs/dbraw/zinc/38/15/89/169381589.db2.gz	SXPYBOLQBAYVRF-GSVOUGTGSA-N	-1	0	150.070	-0.231	50	0		ABAARM
O=C1C[C@H]([P@@H](=O)[O-])CO1	18196449	169381930	/nfs/dbraw/zinc/38/19/30/169381930.db2.gz	SXPYBOLQBAYVRF-VKHMYHEASA-N	-1	0	150.070	-0.231	50	0		ABAARM
O=C1C[C@H](C(=O)[O-])CCN1	75772198	169382568	/nfs/dbraw/zinc/38/25/68/169382568.db2.gz	BKZYLQVOHBJVPC-SCSAIBSYSA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
O=C1C[C@H](C(=O)[O-])CN1	19088164	169382670	/nfs/dbraw/zinc/38/26/70/169382670.db2.gz	GZVHQYZRBCSHAI-VKHMYHEASA-N	-1	0	129.115	-0.793	50	0	in-vitro	ABAARM
O=C1C[C@H](C(=O)[O-])CO1	34621594	169382746	/nfs/dbraw/zinc/38/27/46/169382746.db2.gz	ONSWFYLALGXCIQ-VKHMYHEASA-N	-1	0	130.099	-0.366	50	0		ABAARM
O=C1NC(=O)[C@]2(CC[C@@H](C(=O)[O-])C2)N1	4077395	169384771	/nfs/dbraw/zinc/38/47/71/169384771.db2.gz	IDLOULSKJDVSKX-SPGJFGJESA-N	-1	0	198.178	-0.551	50	0		ABAARM
O=C1[N-]C(=O)c2ncccc21	334954	169385335	/nfs/dbraw/zinc/38/53/35/169385335.db2.gz	ZRKGTINFVOLLNT-UHFFFAOYSA-N	-1	0	148.121	-0.035	50	0	in-vitro	ABAARM
O=C1NC(=O)[C@]2(CC[C@H](C(=O)[O-])C2)N1	4077397	169385365	/nfs/dbraw/zinc/38/53/65/169385365.db2.gz	IDLOULSKJDVSKX-RNHFCUEFSA-N	-1	0	198.178	-0.551	50	0		ABAARM
O=C1[N-]C(=O)c2nccnc21	1701956	169385377	/nfs/dbraw/zinc/38/53/77/169385377.db2.gz	UGAIORBQCJKREN-UHFFFAOYSA-N	-1	0	149.109	-0.640	50	0	in-vitro	ABAARM
O=C1[N-]C(=S)NC1=O	17744176	169385450	/nfs/dbraw/zinc/38/54/50/169385450.db2.gz	YLKQOIAYNHSOJU-UHFFFAOYSA-N	-1	0	130.128	-0.642	50	0		ABAARM
O=C1NC[C@H](C(=O)[O-])O1	34299992	169387447	/nfs/dbraw/zinc/38/74/47/169387447.db2.gz	ITQZGBLSWNNLFL-UWTATZPHSA-N	-1	0	131.087	-0.821	50	0	in-vitro	ABAARM
O=C1NC[C@@H](C(=O)[O-])S1	39065966	169387509	/nfs/dbraw/zinc/38/75/09/169387509.db2.gz	XAUYBXHQDHHHGE-REOHCLBHSA-N	-1	0	147.155	-0.104	50	0		ABAARM
O=C1NC[C@H](C(=O)[O-])S1	39065964	169387510	/nfs/dbraw/zinc/38/75/10/169387510.db2.gz	XAUYBXHQDHHHGE-UWTATZPHSA-N	-1	0	147.155	-0.104	50	0		ABAARM
O=C1NC[C@@H](O)CC1(F)F	72267072	169387533	/nfs/dbraw/zinc/38/75/33/169387533.db2.gz	IGLPGCSKRIFQMC-VKHMYHEASA-N	-1	0	151.112	-0.498	50	0	in-vitro	ABAARM
O=C1NC[C@@H](C(=O)[O-])O1	34299993	169387839	/nfs/dbraw/zinc/38/78/39/169387839.db2.gz	ITQZGBLSWNNLFL-REOHCLBHSA-N	-1	0	131.087	-0.821	50	0	in-vitro	ABAARM
O=C1N[C@@H](C(=O)[O-])CS1	4024205	169388029	/nfs/dbraw/zinc/38/80/29/169388029.db2.gz	BMLMGCPTLHPWPY-UWTATZPHSA-N	-1	0	147.155	-0.104	50	0	biogenic,in-vitro	ABAARM
O=C1N[C@@H](C(=O)[O-])CO1	39382387	169388250	/nfs/dbraw/zinc/38/82/50/169388250.db2.gz	XMFFFMBLTDERID-UWTATZPHSA-N	-1	0	131.087	-0.821	50	0	in-vitro	ABAARM
O=C1N[N-]S(=O)(=O)c2ccccc21	3374700	169388345	/nfs/dbraw/zinc/38/83/45/169388345.db2.gz	QBHOTDZUWLHTGL-UHFFFAOYSA-N	-1	0	198.203	-0.377	50	0		ABAARM
O=C1N[C@@H](C(=O)[O-])CCO1	107218533	169388624	/nfs/dbraw/zinc/38/86/24/169388624.db2.gz	NWPSPESEXGPUGH-GSVOUGTGSA-N	-1	0	145.114	-0.431	50	0		ABAARM
O=C1N[C@H](C(=O)[O-])CO1	13549678	169389234	/nfs/dbraw/zinc/38/92/34/169389234.db2.gz	XMFFFMBLTDERID-REOHCLBHSA-N	-1	0	131.087	-0.821	50	0	in-vitro	ABAARM
O=C1N[C@H](C(=O)[O-])CCO1	104706244	169389294	/nfs/dbraw/zinc/38/92/94/169389294.db2.gz	NWPSPESEXGPUGH-VKHMYHEASA-N	-1	0	145.114	-0.431	50	0		ABAARM
O=C1N[C@H](C(=O)[O-])CS1	3787577	169389923	/nfs/dbraw/zinc/38/99/23/169389923.db2.gz	BMLMGCPTLHPWPY-REOHCLBHSA-N	-1	0	147.155	-0.104	50	0	investigational	ABAARM
O=C1C=C([O-])COC1	100048062	169393296	/nfs/dbraw/zinc/39/32/96/169393296.db2.gz	TXXDEYOWXFNZLP-UHFFFAOYSA-N	-1	0	113.092	-0.641	50	0	in-vitro	ABAARM
O=CC(=O)[O-]	4658554	169395086	/nfs/dbraw/zinc/39/50/86/169395086.db2.gz	HHLFWLYXYJOTON-UHFFFAOYSA-N	-1	0	74.035	-0.730	50	0	endogenous,in-man	ABAARM
O=CN1CCC(C(=O)[O-])CC1	2576108	169398560	/nfs/dbraw/zinc/39/85/60/169398560.db2.gz	IZNTWTMLHCGAJU-UHFFFAOYSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
O=CNCCC(=O)[O-]	32182296	169398584	/nfs/dbraw/zinc/39/85/84/169398584.db2.gz	MSEDDDMEHWJQEK-UHFFFAOYSA-N	-1	0	117.104	-0.793	50	0		ABAARM
O=CNCCCC(=O)[O-]	40456280	169398603	/nfs/dbraw/zinc/39/86/03/169398603.db2.gz	MZSHAXGKANHPHN-UHFFFAOYSA-N	-1	0	131.131	-0.403	50	0		ABAARM
O=CC(F)=C[O-]	101714907	169399593	/nfs/dbraw/zinc/39/95/93/169399593.db2.gz	IDHXUFCMJSAKIA-UHFFFAOYSA-N	-1	0	89.045	-0.114	50	0		ABAARM
O=Cc1cnc(C(=O)[O-])cn1	82407893	169406195	/nfs/dbraw/zinc/40/61/95/169406195.db2.gz	DLILHGKEFWCUNF-UHFFFAOYSA-N	-1	0	152.109	-0.013	50	0		ABAARM
O=Cc1cnc(NCC(=O)[O-])nc1	14608605	169406240	/nfs/dbraw/zinc/40/62/40/169406240.db2.gz	NGAADUOECILAHR-UHFFFAOYSA-N	-1	0	181.151	-0.214	50	0	in-vitro	ABAARM
O=Cc1[nH]cnc1C(=O)[O-]	82046801	169407741	/nfs/dbraw/zinc/40/77/41/169407741.db2.gz	SSPYBJYEUFNDGW-UHFFFAOYSA-N	-1	0	140.098	-0.080	50	0	in-vitro	ABAARM
O=NN1CC[C@H]1C(=O)[O-]	22065271	169409098	/nfs/dbraw/zinc/40/90/98/169409098.db2.gz	ZRTLYYKIFSGFIC-VKHMYHEASA-N	-1	0	130.103	-0.173	50	0	in-vitro	ABAARM
O=S(=O)([O-])[C@@H](O)c1ccccn1	6500228	169411888	/nfs/dbraw/zinc/41/18/88/169411888.db2.gz	NXUYDMFMNBZBMY-ZCFIWIBFSA-N	-1	0	189.192	-0.040	50	0		ABAARM
O=S(=O)([O-])[C@@H](O)c1cccnc1	2567871	169411937	/nfs/dbraw/zinc/41/19/37/169411937.db2.gz	FPOVRMNPSROFGX-ZCFIWIBFSA-N	-1	0	189.192	-0.040	50	0		ABAARM
O=S(=O)([O-])[C@H](O)c1ccncc1	6500241	169411942	/nfs/dbraw/zinc/41/19/42/169411942.db2.gz	LQGYKYJLWSWUAR-LURJTMIESA-N	-1	0	189.192	-0.040	50	0		ABAARM
O=S([O-])[C@@H]1CCOC1	144069429	169415538	/nfs/dbraw/zinc/41/55/38/169415538.db2.gz	CWERJIIKHKCLSE-SCSAIBSYSA-N	-1	0	136.172	-0.003	50	0		ABAARM
O=S([O-])OCCO	34121877	169415797	/nfs/dbraw/zinc/41/57/97/169415797.db2.gz	FZKPQHFEMFIDNR-UHFFFAOYSA-N	-1	0	126.133	-0.868	50	0		ABAARM
O=c1[n-]c(=O)c(F)c[nH]1	38212689	169417399	/nfs/dbraw/zinc/41/73/99/169417399.db2.gz	GHASVSINZRGABV-UHFFFAOYSA-N	-1	0	130.078	-0.798	50	0	biogenic,fda	ABAARM
O=c1cc(Cl)c(=O)[n-][nH]1	8614601	169418434	/nfs/dbraw/zinc/41/84/34/169418434.db2.gz	WNPMDHKYJTZOFF-UHFFFAOYSA-N	-1	0	146.533	-0.283	50	0		ABAARM
O=c1cnn(-c2ccccc2)c(=O)[n-]1	26025035	169420704	/nfs/dbraw/zinc/42/07/04/169420704.db2.gz	XGPCOQNUQVZURR-UHFFFAOYSA-N	-1	0	189.174	-0.079	50	0	in-vitro	ABAARM
S=c1[n-]nc(Cn2cncn2)o1	6602025	169463940	/nfs/dbraw/zinc/46/39/40/169463940.db2.gz	WHXLVGJNCGPENA-UHFFFAOYSA-N	-1	0	183.196	-0.002	50	0	in-vitro	ABAARM
O=c1[n-]c(=O)c(SO)n[nH]1	9369638	170995820	/nfs/dbraw/zinc/99/58/20/170995820.db2.gz	CJDCLHBIPDVPRG-UHFFFAOYSA-N	-1	0	161.142	-0.564	50	0		ABAARM
CN(C)c1nc(N(C)C)[n-]c(=O)n1	1446067	170997266	/nfs/dbraw/zinc/99/72/66/170997266.db2.gz	LAQLKHRCYBCWJS-UHFFFAOYSA-N	-1	0	183.215	-0.703	50	0		ABAARM
CN(C)C(=O)/C=C/C(=O)[O-]	1657056	170999931	/nfs/dbraw/zinc/99/99/31/170999931.db2.gz	UWVCKXVPDINNHW-ONEGZZNKSA-N	-1	0	143.142	-0.285	50	0		ABAARM
CN(C)C(=O)CCC(=O)[O-]	1678903	171000627	/nfs/dbraw/zinc/00/06/27/171000627.db2.gz	WAIGPJMZARQZDX-UHFFFAOYSA-N	-1	0	145.158	-0.061	50	0		ABAARM
C[C@H]1OC(=O)N[C@H]1C(=O)[O-]	1727101	171002171	/nfs/dbraw/zinc/00/21/71/171002171.db2.gz	KYNKAUUXUQOZSQ-PWNYCUMCSA-N	-1	0	145.114	-0.432	50	0	in-vitro	ABAARM
O=C([O-])c1nsnc1NCCO	1813075	171003088	/nfs/dbraw/zinc/00/30/88/171003088.db2.gz	UJRZQEJWENVVNG-UHFFFAOYSA-N	-1	0	189.196	-0.360	50	0		ABAARM
O=C([O-])c1nonc1NCCO	2030658	171004156	/nfs/dbraw/zinc/00/41/56/171004156.db2.gz	JCWMVCTUTXHXFH-UHFFFAOYSA-N	-1	0	173.128	-0.828	50	0	in-vitro	ABAARM
[O-]n1nnc2c1ccc1nnn([O-])c12	2294954	171005119	/nfs/dbraw/zinc/00/51/19/171005119.db2.gz	QUCPFKYDTOQWBU-UHFFFAOYSA-N	-1	0	192.138	-0.349	50	0		ABAARM
O=C([O-])C(=O)c1c[nH]cn1	2140565	171005160	/nfs/dbraw/zinc/00/51/60/171005160.db2.gz	RPVXUSIQSQEAFM-UHFFFAOYSA-N	-1	0	140.098	-0.323	50	0	biogenic	ABAARM
NC(=O)c1ccc(-c2nn[nH]n2)cc1	2523087	171005941	/nfs/dbraw/zinc/00/59/41/171005941.db2.gz	YJKFNKRQUHQHEC-UHFFFAOYSA-N	-1	0	189.178	-0.034	50	0	in-vitro	ABAARM
O=C1NC(=O)[C@@H](C2CCC(O)CC2)N1	2518805	171005963	/nfs/dbraw/zinc/00/59/63/171005963.db2.gz	HBYQRGOBVAFPPQ-KPGICGJXSA-N	-1	0	198.222	-0.255	50	0		ABAARM
O=C([O-])C1(O)CC1	2539397	171006674	/nfs/dbraw/zinc/00/66/74/171006674.db2.gz	GQXURJDNDYACGE-UHFFFAOYSA-N	-1	0	102.089	-0.404	50	0	in-vitro	ABAARM
O=C([O-])c1ccn(CO)n1	2537616	171006790	/nfs/dbraw/zinc/00/67/90/171006790.db2.gz	OGPOFIOGUMQLPN-UHFFFAOYSA-N	-1	0	142.114	-0.469	50	0	in-vitro	ABAARM
NC(=O)c1nccnc1C(=O)[O-]	2556937	171007481	/nfs/dbraw/zinc/00/74/81/171007481.db2.gz	VIBWYIDVHOAVJB-UHFFFAOYSA-N	-1	0	167.124	-0.726	50	0	in-vitro	ABAARM
O=c1[n-]c(=O)c(SCCF)n[nH]1	2565692	171007529	/nfs/dbraw/zinc/00/75/29/171007529.db2.gz	JWXCVNQCADPIGE-UHFFFAOYSA-N	-1	0	191.187	-0.480	50	0		ABAARM
O=C([O-])C(F)(F)CO	2559540	171007586	/nfs/dbraw/zinc/00/75/86/171007586.db2.gz	MBGWRZJHVFZWDO-UHFFFAOYSA-N	-1	0	126.058	-0.301	50	0		ABAARM
O=C([O-])c1nnc2n1CCC2	2559724	171007655	/nfs/dbraw/zinc/00/76/55/171007655.db2.gz	UOWJJYRMEMYUMS-UHFFFAOYSA-N	-1	0	153.141	-0.078	50	0	in-vitro	ABAARM
O=C1[N-]C(=O)N(Cc2ccco2)C1=O	2635394	171008793	/nfs/dbraw/zinc/00/87/93/171008793.db2.gz	FYFXGELWLVTAAF-UHFFFAOYSA-N	-1	0	194.146	-0.142	50	0		ABAARM
O=C1NC(=O)[C@@]2(CCSC2)N1	3434819	171009098	/nfs/dbraw/zinc/00/90/98/171009098.db2.gz	MDNCSTBDLRSGIJ-LURJTMIESA-N	-1	0	172.209	-0.299	50	0	in-vitro	ABAARM
O=C1CC[C@@H](C(=O)[O-])N1	3598263	171009505	/nfs/dbraw/zinc/00/95/05/171009505.db2.gz	ODHCTXKNWHHXJC-VKHMYHEASA-N	-1	0	129.115	-0.650	50	0	endogenous,world	ABAARM
[NH2+]=C1NC([O-])=C(CC(=O)[O-])CS1	3882809	171010015	/nfs/dbraw/zinc/01/00/15/171010015.db2.gz	XYKLYPRADSXSFY-VKHMYHEASA-N	-1	0	188.208	-0.335	50	0		ABAARM
O=C([O-])c1n[nH]c2nc[nH]c(=O)c12	3852601	171010064	/nfs/dbraw/zinc/01/00/64/171010064.db2.gz	BKRHQMHIXPQFQI-UHFFFAOYSA-N	-1	0	180.123	-0.656	50	0		ABAARM
Nc1nc(O)cs1	3860694	171010216	/nfs/dbraw/zinc/01/02/16/171010216.db2.gz	HYMJHROUVPWYNQ-UHFFFAOYSA-N	-1	0	116.145	-0.426	50	0	in-vitro	ABAARM
[NH2+]=C1NC([O-])=C(CC(=O)[O-])CS1	3882810	171010555	/nfs/dbraw/zinc/01/05/55/171010555.db2.gz	XYKLYPRADSXSFY-GSVOUGTGSA-N	-1	0	188.208	-0.335	50	0		ABAARM
O=C1NC(=O)[C@@]2(CC[C@H](C(=O)[O-])C2)N1	4077398	171010752	/nfs/dbraw/zinc/01/07/52/171010752.db2.gz	IDLOULSKJDVSKX-NVNXEXLPSA-N	-1	0	198.178	-0.551	50	0		ABAARM
CCn1c([O-])cc(=O)[nH]c1=O	4085830	171010779	/nfs/dbraw/zinc/01/07/79/171010779.db2.gz	SGKUPLCQYHQBTN-UHFFFAOYSA-N	-1	0	156.141	-0.525	50	0	in-vitro	ABAARM
O=C1NC(=O)[C@@]2(CC[C@@H](C(=O)[O-])C2)N1	4077396	171011152	/nfs/dbraw/zinc/01/11/52/171011152.db2.gz	IDLOULSKJDVSKX-VHWMUFPASA-N	-1	0	198.178	-0.551	50	0		ABAARM
O=C([O-])c1nc[nH]n1	4017405	171011162	/nfs/dbraw/zinc/01/11/62/171011162.db2.gz	LJVQHXICFCZRJN-UHFFFAOYSA-N	-1	0	113.076	-0.497	50	0	in-vitro	ABAARM
O=C1[N-]C(=O)N(C2CC2)C1=O	4218315	171011183	/nfs/dbraw/zinc/01/11/83/171011183.db2.gz	BYTBKDLRJZNFLD-UHFFFAOYSA-N	-1	0	154.125	-0.773	50	0	in-vitro	ABAARM
O=C([O-])c1ncc[nH]c1=O	4202914	171011281	/nfs/dbraw/zinc/01/12/81/171011281.db2.gz	FJZRUSFQHBBTCC-UHFFFAOYSA-N	-1	0	140.098	-0.532	50	0	in-vitro	ABAARM
O=c1nc2ccccn2c(=O)[n-]1	3944857	171011413	/nfs/dbraw/zinc/01/14/13/171011413.db2.gz	IRSJVKWTKZPKEF-UHFFFAOYSA-N	-1	0	163.136	-0.617	50	0	in-vitro	ABAARM
O=C1[N-]C(=O)N(CC(F)(F)F)C1=O	4218636	171011753	/nfs/dbraw/zinc/01/17/53/171011753.db2.gz	JUFWLUOLKLGYDC-UHFFFAOYSA-N	-1	0	196.084	-0.373	50	0	in-vitro	ABAARM
O=C([O-])C[C@H]1SCCNC1=O	4228028	171011777	/nfs/dbraw/zinc/01/17/77/171011777.db2.gz	HUDLYDZKGOSGMH-SCSAIBSYSA-N	-1	0	175.209	-0.307	50	0		ABAARM
O=C([O-])C(=O)N1CCCC1	4312752	171012095	/nfs/dbraw/zinc/01/20/95/171012095.db2.gz	JMXACIJWOAVQRN-UHFFFAOYSA-N	-1	0	143.142	-0.307	50	0	in-vitro	ABAARM
O=C([O-])C[C@@H]1SCCNC1=O	4228029	171012198	/nfs/dbraw/zinc/01/21/98/171012198.db2.gz	HUDLYDZKGOSGMH-BYPYZUCNSA-N	-1	0	175.209	-0.307	50	0		ABAARM
O=C([O-])CNc1ccc2nncn2n1	4384952	171012649	/nfs/dbraw/zinc/01/26/49/171012649.db2.gz	BRJOTBPWJLHRNN-UHFFFAOYSA-N	-1	0	193.166	-0.379	50	0		ABAARM
O=C([O-])C(=O)c1ccc[nH]c1=O	4386891	171013040	/nfs/dbraw/zinc/01/30/40/171013040.db2.gz	XOSBDMPMOZTAIF-UHFFFAOYSA-N	-1	0	167.120	-0.358	50	0		ABAARM
O=C([O-])CO	4658557	171013544	/nfs/dbraw/zinc/01/35/44/171013544.db2.gz	AEMRFAOFKBGASW-UHFFFAOYSA-N	-1	0	76.051	-0.937	50	0	endogenous,fda	ABAARM
O=C([O-])[C@@H]1[C@H]2CC[C@]3(COC(=O)[C@H]13)O2	4568228	171013547	/nfs/dbraw/zinc/01/35/47/171013547.db2.gz	ZTNJBIVXMUDZMQ-NDDNGWRZSA-N	-1	0	198.174	-0.208	50	0		ABAARM
CN(C)c1nc(C(=O)[O-])cc(=O)[nH]1	4714940	171013834	/nfs/dbraw/zinc/01/38/34/171013834.db2.gz	AHZOXDYQHHZXHD-UHFFFAOYSA-N	-1	0	183.167	-0.466	50	0	in-vitro	ABAARM
O=C([O-])C(=O)Cc1c[nH]cn1	4552294	171013963	/nfs/dbraw/zinc/01/39/63/171013963.db2.gz	JEJNWEREQWMOHB-UHFFFAOYSA-N	-1	0	154.125	-0.394	50	0	in-vitro	ABAARM
O=C1[N-]C(=O)C2(CCOCC2)C(=O)N1	5004649	171014635	/nfs/dbraw/zinc/01/46/35/171014635.db2.gz	DLIFAZDYCCTKIK-UHFFFAOYSA-N	-1	0	198.178	-0.851	50	0		ABAARM
O=C1CC[C@@H](C(=O)[O-])NC(=O)N1	4967336	171015084	/nfs/dbraw/zinc/01/50/84/171015084.db2.gz	NRTMXTDGNGLIJV-VKHMYHEASA-N	-1	0	172.140	-0.941	50	0		ABAARM
C[C@@H]1OC(=O)N[C@@H]1C(=O)[O-]	5085333	171015280	/nfs/dbraw/zinc/01/52/80/171015280.db2.gz	KYNKAUUXUQOZSQ-HRFVKAFMSA-N	-1	0	145.114	-0.432	50	0	in-vitro	ABAARM
C[C@H]1OC(=O)N[C@@H]1C(=O)[O-]	5085332	171015404	/nfs/dbraw/zinc/01/54/04/171015404.db2.gz	KYNKAUUXUQOZSQ-GBXIJSLDSA-N	-1	0	145.114	-0.432	50	0	in-vitro	ABAARM
Nc1n[nH]cc1C(=O)[O-]	5116952	171015464	/nfs/dbraw/zinc/01/54/64/171015464.db2.gz	KMRVTZLKQPFHFS-UHFFFAOYSA-N	-1	0	127.103	-0.310	50	0		ABAARM
C[C@@H]1OC(=O)N[C@H]1C(=O)[O-]	5085330	171015875	/nfs/dbraw/zinc/01/58/75/171015875.db2.gz	KYNKAUUXUQOZSQ-STHAYSLISA-N	-1	0	145.114	-0.432	50	0	in-vitro	ABAARM
O=c1[n-]onc1N1CCOCC1	5624788	171017167	/nfs/dbraw/zinc/01/71/67/171017167.db2.gz	SQJSBCUEGGTNLL-UHFFFAOYSA-N	-1	0	171.156	-0.388	50	0		ABAARM
O=c1[n-]c(=O)n(-c2ccccc2)[nH]1	6116837	171019857	/nfs/dbraw/zinc/01/98/57/171019857.db2.gz	WFYLHMAYBQLBEM-UHFFFAOYSA-N	-1	0	177.163	-0.146	50	0	in-vitro	ABAARM
O=c1nc(-c2cnccn2)[n-]o1	6584910	171020267	/nfs/dbraw/zinc/02/02/67/171020267.db2.gz	ALYSDVMPAXWPNM-UHFFFAOYSA-N	-1	0	164.124	-0.180	50	0	in-vitro	ABAARM
O=c1[n-][nH]c(=O)c2ccncc12	8614510	171021730	/nfs/dbraw/zinc/02/17/30/171021730.db2.gz	VCKHUKYVNQGELA-UHFFFAOYSA-N	-1	0	163.136	-0.389	50	0		ABAARM
O=c1ncnc2[n-]nccc1-2	9307071	171022899	/nfs/dbraw/zinc/02/28/99/171022899.db2.gz	ZZMFFWQHOSUHLW-UHFFFAOYSA-N	-1	0	148.125	-0.335	50	0		ABAARM
NC(=O)c1cnn(CC(=O)[O-])c1	12357887	171024833	/nfs/dbraw/zinc/02/48/33/171024833.db2.gz	XNJAYHRDABZHEK-UHFFFAOYSA-N	-1	0	169.140	-0.933	50	0		ABAARM
O=C1CC[C@@H](C(=O)[O-])CN1	12343437	171024868	/nfs/dbraw/zinc/02/48/68/171024868.db2.gz	LWZUSLUUMWDITR-SCSAIBSYSA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
NC(=O)c1ccn(CC(=O)[O-])n1	12357888	171024880	/nfs/dbraw/zinc/02/48/80/171024880.db2.gz	WJWZEEMMYTYUFA-UHFFFAOYSA-N	-1	0	169.140	-0.933	50	0		ABAARM
O=c1[n-][nH]c(=O)c2nccnc12	12360666	171025797	/nfs/dbraw/zinc/02/57/97/171025797.db2.gz	MODLYLCAANSASD-UHFFFAOYSA-N	-1	0	164.124	-0.169	50	0	in-vitro	ABAARM
COC(=O)c1c(C(=O)[O-])cnn1C	12396148	171025801	/nfs/dbraw/zinc/02/58/01/171025801.db2.gz	VHDXJWTUORNBEB-UHFFFAOYSA-N	-1	0	184.151	-0.095	50	0	in-vitro	ABAARM
COCC(=O)N(C)CC(=O)[O-]	12946228	171026294	/nfs/dbraw/zinc/02/62/94/171026294.db2.gz	KIAUQLWVQFRPCR-UHFFFAOYSA-N	-1	0	161.157	-0.824	50	0	in-vitro	ABAARM
O=C([O-])C1(O)CCC1	12583050	171026504	/nfs/dbraw/zinc/02/65/04/171026504.db2.gz	XCBNHDSVRQZWLH-UHFFFAOYSA-N	-1	0	116.116	-0.014	50	0	in-vitro	ABAARM
NC(=O)c1cccc(C(=O)[O-])n1	13547130	171027396	/nfs/dbraw/zinc/02/73/96/171027396.db2.gz	MUTVEWJASOPKGU-UHFFFAOYSA-N	-1	0	166.136	-0.121	50	0	in-vitro	ABAARM
O=c1[nH][n-]c(=O)c2ncccc12	15223064	171029086	/nfs/dbraw/zinc/02/90/86/171029086.db2.gz	DKOROYSYZIOJRG-UHFFFAOYSA-N	-1	0	163.136	-0.389	50	0	in-vitro	ABAARM
O=C([O-])c1n[nH]c(=S)[nH]c1=O	16382849	171030223	/nfs/dbraw/zinc/03/02/23/171030223.db2.gz	FNIWYYXBXXNBTQ-UHFFFAOYSA-N	-1	0	173.153	-0.062	50	0		ABAARM
O=C([O-])CNc1cc[nH]n1	16957694	171031050	/nfs/dbraw/zinc/03/10/50/171031050.db2.gz	IBQHFEBDWGMBCG-UHFFFAOYSA-N	-1	0	141.130	-0.094	50	0		ABAARM
O=[N+]([O-])N=c1[n-]nc[nH]1	18082053	171033052	/nfs/dbraw/zinc/03/30/52/171033052.db2.gz	JKMRKVRTECEDPV-UHFFFAOYSA-N	-1	0	129.079	-0.592	50	0		ABAARM
CC(=O)NC1C(=O)N=C(C)N=C1[O-]	18189213	171033126	/nfs/dbraw/zinc/03/31/26/171033126.db2.gz	UVOXYLLQQMCAAX-UHFFFAOYSA-N	-1	0	183.167	-0.258	50	0		ABAARM
O=C([O-])C(=O)Nc1nncs1	19092070	171033716	/nfs/dbraw/zinc/03/37/16/171033716.db2.gz	BKRSPAQARUBDQM-UHFFFAOYSA-N	-1	0	173.153	-0.439	50	0	in-vitro	ABAARM
O=C([O-])CC(=O)N1CCOCC1	19092332	171033834	/nfs/dbraw/zinc/03/38/34/171033834.db2.gz	LVGHBHBZMHIHNU-UHFFFAOYSA-N	-1	0	173.168	-0.680	50	0	in-vitro	ABAARM
NC(=O)c1ccnc(NCC(=O)[O-])c1	19488208	171034031	/nfs/dbraw/zinc/03/40/31/171034031.db2.gz	ZEHWYKUJOQKQNQ-UHFFFAOYSA-N	-1	0	195.178	-0.323	50	0		ABAARM
C=CC(=O)N(C)CC(=O)[O-]	19476730	171034263	/nfs/dbraw/zinc/03/42/63/171034263.db2.gz	OBXSAUMTBVIHRA-UHFFFAOYSA-N	-1	0	143.142	-0.285	50	0	in-vitro	ABAARM
NC(=O)c1ccc(C(=O)[O-])cn1	19507535	171035021	/nfs/dbraw/zinc/03/50/21/171035021.db2.gz	JFCICVDKSOXXCF-UHFFFAOYSA-N	-1	0	166.136	-0.121	50	0	in-vitro	ABAARM
NC(=O)c1ccc(NCC(=O)[O-])nc1	19513436	171035307	/nfs/dbraw/zinc/03/53/07/171035307.db2.gz	AUJHPMSOBZDDRX-UHFFFAOYSA-N	-1	0	195.178	-0.323	50	0	in-vitro	ABAARM
O=C([O-])c1n[nH]cc1-n1cnnc1	19737399	171036188	/nfs/dbraw/zinc/03/61/88/171036188.db2.gz	IRXPRRHIUGXQFZ-UHFFFAOYSA-N	-1	0	179.139	-0.311	50	0		ABAARM
O=C([O-])CNc1ncccn1	19807274	171036217	/nfs/dbraw/zinc/03/62/17/171036217.db2.gz	CHJBSLXUNSLXIN-UHFFFAOYSA-N	-1	0	153.141	-0.027	50	0	in-vitro	ABAARM
O=C([O-])C(=O)NC1CC1	20184929	171037463	/nfs/dbraw/zinc/03/74/63/171037463.db2.gz	OQMQLEHOJCDKHA-UHFFFAOYSA-N	-1	0	129.115	-0.650	50	0	in-vitro	ABAARM
NC(=O)c1cnn(CCC(=O)[O-])c1	20217897	171037754	/nfs/dbraw/zinc/03/77/54/171037754.db2.gz	WOOYFUOWGMSBBK-UHFFFAOYSA-N	-1	0	183.167	-0.543	50	0		ABAARM
CN(C)C(=O)CC(=O)[O-]	20205176	171037806	/nfs/dbraw/zinc/03/78/06/171037806.db2.gz	AKDXGMLXZNIGBD-UHFFFAOYSA-N	-1	0	131.131	-0.451	50	0	in-vitro	ABAARM
NC(=O)c1ccn(CCC(=O)[O-])n1	20315924	171038565	/nfs/dbraw/zinc/03/85/65/171038565.db2.gz	RAZUZVRKBLMKFR-UHFFFAOYSA-N	-1	0	183.167	-0.543	50	0		ABAARM
O=C([O-])c1nccnn1	20357932	171038772	/nfs/dbraw/zinc/03/87/72/171038772.db2.gz	OKVCKNCXOXSKPO-UHFFFAOYSA-N	-1	0	125.087	-0.430	50	0	in-vitro	ABAARM
O=C([O-])c1ncon1	20357828	171038822	/nfs/dbraw/zinc/03/88/22/171038822.db2.gz	DOFBRSPSLRPIOW-UHFFFAOYSA-N	-1	0	114.060	-0.232	50	0	in-vitro	ABAARM
CN1CCOC[C@@H]1C(=O)[O-]	20442095	171039357	/nfs/dbraw/zinc/03/93/57/171039357.db2.gz	PJCXUSBLNCTAJP-RXMQYKEDSA-N	-1	0	145.158	-0.598	50	0	in-vitro	ABAARM
O=c1[n-]c(=O)c(C(F)(F)F)n[nH]1	20495439	171039527	/nfs/dbraw/zinc/03/95/27/171039527.db2.gz	AJDNGVATLBEZTH-UHFFFAOYSA-N	-1	0	181.073	-0.523	50	0		ABAARM
O=C([O-])c1ccn2c(=O)[nH]nc2c1	20440806	171039652	/nfs/dbraw/zinc/03/96/52/171039652.db2.gz	SAJWHJAWXQMXCJ-UHFFFAOYSA-N	-1	0	179.135	-0.279	50	0		ABAARM
CN1CCOC[C@H]1C(=O)[O-]	20442099	171039681	/nfs/dbraw/zinc/03/96/81/171039681.db2.gz	PJCXUSBLNCTAJP-YFKPBYRVSA-N	-1	0	145.158	-0.598	50	0	in-vitro	ABAARM
O=C([O-])c1snnc1CO	39060554	171046086	/nfs/dbraw/zinc/04/60/86/171046086.db2.gz	SOLVBZNIJYRMPM-UHFFFAOYSA-N	-1	0	160.154	-0.271	50	0		ABAARM
NC(=S)NCCC(=O)[O-]	28236459	171047830	/nfs/dbraw/zinc/04/78/30/171047830.db2.gz	IQSKZUZFUMDBAG-UHFFFAOYSA-N	-1	0	148.187	-0.706	50	0		ABAARM
O=C([O-])C[C@H]1COCCO1	28714545	171048037	/nfs/dbraw/zinc/04/80/37/171048037.db2.gz	FWFUSMMVFVVERM-YFKPBYRVSA-N	-1	0	146.142	-0.124	50	0	in-vitro	ABAARM
O=C([O-])c1ccn2nnnc2c1	29866025	171048407	/nfs/dbraw/zinc/04/84/07/171048407.db2.gz	AMGKNMPSLZJKLZ-UHFFFAOYSA-N	-1	0	164.124	-0.178	50	0	in-vitro	ABAARM
O=C([O-])c1n[nH]c2c1C[NH2+]CC2	29866035	171048482	/nfs/dbraw/zinc/04/84/82/171048482.db2.gz	QOBHHBJTLXNTBW-UHFFFAOYSA-N	-1	0	167.168	-0.246	50	0	in-vitro	ABAARM
CN(C)C(=O)/C=C\C(=O)[O-]	31938592	171049515	/nfs/dbraw/zinc/04/95/15/171049515.db2.gz	UWVCKXVPDINNHW-ARJAWSKDSA-N	-1	0	143.142	-0.285	50	0		ABAARM
O=c1nc2cc[nH]cc-2c(=O)[n-]1	32143455	171050029	/nfs/dbraw/zinc/05/00/29/171050029.db2.gz	RRZBAIDZJRMVES-UHFFFAOYSA-N	-1	0	163.136	-0.389	50	0	in-vitro	ABAARM
O=C1CCSC[C@H](C(=O)[O-])N1	34299885	171054656	/nfs/dbraw/zinc/05/46/56/171054656.db2.gz	JICTZUFURQRLDW-SCSAIBSYSA-N	-1	0	175.209	-0.307	50	0		ABAARM
O=C1CCSC[C@@H](C(=O)[O-])N1	34299886	171054867	/nfs/dbraw/zinc/05/48/67/171054867.db2.gz	JICTZUFURQRLDW-BYPYZUCNSA-N	-1	0	175.209	-0.307	50	0		ABAARM
O=C([O-])Cc1cc(=O)[nH]cn1	34925456	171057138	/nfs/dbraw/zinc/05/71/38/171057138.db2.gz	UGBYCXPPXHBCTD-UHFFFAOYSA-N	-1	0	154.125	-0.603	50	0		ABAARM
O=C([O-])C(=O)NCC(F)(F)F	35320627	171059109	/nfs/dbraw/zinc/05/91/09/171059109.db2.gz	XOLOJRHEZRSINZ-UHFFFAOYSA-N	-1	0	171.074	-0.251	50	0	in-vitro	ABAARM
O=C([O-])C(=O)NCC1CC1	35320564	171059299	/nfs/dbraw/zinc/05/92/99/171059299.db2.gz	BUSXSAFJXYHUFF-UHFFFAOYSA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
O=C([O-])C1(CO)CC1	36466063	171061421	/nfs/dbraw/zinc/06/14/21/171061421.db2.gz	TYFMINBPAYVYCW-UHFFFAOYSA-N	-1	0	116.116	-0.157	50	0	in-vitro	ABAARM
C[S@@](=O)CCC(=O)[O-]	37921891	171066401	/nfs/dbraw/zinc/06/64/01/171066401.db2.gz	OLSJFOQLAOTISH-QMMMGPOBSA-N	-1	0	136.172	-0.160	50	0	in-vitro	ABAARM
C[C@@H]1OC(=O)[N-]C1=O	38433619	171069362	/nfs/dbraw/zinc/06/93/62/171069362.db2.gz	ZBBUWSWHUXAKGA-REOHCLBHSA-N	-1	0	115.088	-0.359	50	0	in-vitro	ABAARM
C[C@H]1OC(=O)[N-]C1=O	38433618	171069565	/nfs/dbraw/zinc/06/95/65/171069565.db2.gz	ZBBUWSWHUXAKGA-UWTATZPHSA-N	-1	0	115.088	-0.359	50	0	in-vitro	ABAARM
CN1C(=O)CC[C@H]1C(=O)[O-]	38633324	171070071	/nfs/dbraw/zinc/07/00/71/171070071.db2.gz	SHLYZEAOVWVTSW-BYPYZUCNSA-N	-1	0	143.142	-0.308	50	0	in-vitro	ABAARM
O=C([O-])c1ccc2nncn2n1	38889924	171070578	/nfs/dbraw/zinc/07/05/78/171070578.db2.gz	MKKUXSHZWHEBCW-UHFFFAOYSA-N	-1	0	164.124	-0.178	50	0		ABAARM
NC(=O)c1cc(C(=O)[O-])on1	39065056	171072183	/nfs/dbraw/zinc/07/21/83/171072183.db2.gz	NECCPWTUSABFRC-UHFFFAOYSA-N	-1	0	156.097	-0.528	50	0	in-vitro	ABAARM
[O-]c1[nH]ncc2nncc1-2	39189490	171077086	/nfs/dbraw/zinc/07/70/86/171077086.db2.gz	RBWFEMOYMLQPAV-UHFFFAOYSA-N	-1	0	136.114	-0.354	50	0	in-vitro	ABAARM
O=C1CC[C@@H](C(=O)[O-])NC1	39294163	171078078	/nfs/dbraw/zinc/07/80/78/171078078.db2.gz	YXHXRACVAHDTEL-YFKPBYRVSA-N	-1	0	143.142	-0.608	50	0	in-vitro	ABAARM
CN1C(=O)CC[C@@H]1C(=O)[O-]	39650537	171079486	/nfs/dbraw/zinc/07/94/86/171079486.db2.gz	SHLYZEAOVWVTSW-SCSAIBSYSA-N	-1	0	143.142	-0.308	50	0	in-vitro	ABAARM
CN1CC[C@@H](CC(=O)[O-])C1=O	40449028	171081091	/nfs/dbraw/zinc/08/10/91/171081091.db2.gz	BSWMFLPHDUMFNS-YFKPBYRVSA-N	-1	0	157.169	-0.061	50	0		ABAARM
O=C1[N-]S(=O)(=O)N2CCC[C@@H]12	39116226	171083779	/nfs/dbraw/zinc/08/37/79/171083779.db2.gz	AMZLQADVZUGEDR-BYPYZUCNSA-N	-1	0	176.197	-0.334	50	0		ABAARM
O=C1[N-]S(=O)(=O)N2CCC[C@H]12	39116227	171084083	/nfs/dbraw/zinc/08/40/83/171084083.db2.gz	AMZLQADVZUGEDR-SCSAIBSYSA-N	-1	0	176.197	-0.334	50	0		ABAARM
O=C([O-])c1nnc2cnccn12	42432052	171086012	/nfs/dbraw/zinc/08/60/12/171086012.db2.gz	DEKZPGQGALUACN-UHFFFAOYSA-N	-1	0	164.124	-0.178	50	0	in-vitro	ABAARM
O=C([O-])c1nnc2n1CCNC2	82853385	171087239	/nfs/dbraw/zinc/08/72/39/171087239.db2.gz	JLTDJCROUWNOJI-UHFFFAOYSA-N	-1	0	168.156	-0.921	50	0		ABAARM
O=C([O-])CC(=O)NCC1CC1	44226661	171089619	/nfs/dbraw/zinc/08/96/19/171089619.db2.gz	KEXOYFANUQHTKS-UHFFFAOYSA-N	-1	0	157.169	-0.013	50	0	in-vitro	ABAARM
NC(=O)c1ccnn1CCC(=O)[O-]	47474139	171093941	/nfs/dbraw/zinc/09/39/41/171093941.db2.gz	UORZNTUTHDVBHS-UHFFFAOYSA-N	-1	0	183.167	-0.543	50	0		ABAARM
O=C([O-])C[C@H]1Cn2nccc2NC1=O	49474048	171093957	/nfs/dbraw/zinc/09/39/57/171093957.db2.gz	KUJMUTIEYIGSRK-YFKPBYRVSA-N	-1	0	195.178	-0.074	50	0		ABAARM
O=C([O-])C[C@@H]1Cn2nccc2NC1=O	49474047	171094196	/nfs/dbraw/zinc/09/41/96/171094196.db2.gz	KUJMUTIEYIGSRK-RXMQYKEDSA-N	-1	0	195.178	-0.074	50	0		ABAARM
CN(C)C(=O)C1(C(=O)[O-])CC1	50290684	171096035	/nfs/dbraw/zinc/09/60/35/171096035.db2.gz	PUGDEACANJGZAI-UHFFFAOYSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
O=C([O-])CC(=O)NC1CC1	50915968	171096465	/nfs/dbraw/zinc/09/64/65/171096465.db2.gz	QDHCAHFRQPSQIU-UHFFFAOYSA-N	-1	0	143.142	-0.260	50	0	in-vitro	ABAARM
CS(=O)[O-]	56870868	171100374	/nfs/dbraw/zinc/10/03/74/171100374.db2.gz	XNEFVTBPCXGIRX-UHFFFAOYSA-N	-1	0	80.108	-0.162	50	0	in-vitro	ABAARM
O=C([O-])c1nc2n(n1)CCCN2	57218605	171100487	/nfs/dbraw/zinc/10/04/87/171100487.db2.gz	YIGJUCIFBKJXPR-UHFFFAOYSA-N	-1	0	168.156	-0.208	50	0	in-vitro	ABAARM
O=C([O-])C1(CO)CCOCC1	58517804	171100814	/nfs/dbraw/zinc/10/08/14/171100814.db2.gz	DJYUEJBTYMHEGJ-UHFFFAOYSA-N	-1	0	160.169	-0.140	50	0	in-vitro	ABAARM
O=c1[n-]nco1	59522649	171101725	/nfs/dbraw/zinc/10/17/25/171101725.db2.gz	WTSXVIMLKCKWIW-UHFFFAOYSA-N	-1	0	86.050	-0.637	50	0	in-vitro	ABAARM
O=C([O-])c1nc([O-])cc(=O)[nH]1	62152387	171103136	/nfs/dbraw/zinc/10/31/36/171103136.db2.gz	TYCRGCVWEVPXJQ-UHFFFAOYSA-N	-1	0	156.097	-0.826	50	0		ABAARM
O=C([O-])C[C@@H]1COCCO1	62153217	171103217	/nfs/dbraw/zinc/10/32/17/171103217.db2.gz	FWFUSMMVFVVERM-RXMQYKEDSA-N	-1	0	146.142	-0.124	50	0	in-vitro	ABAARM
CCN1C(=O)CN(CC(=O)[O-])C1=O	62724128	171103692	/nfs/dbraw/zinc/10/36/92/171103692.db2.gz	AECXXANDAVVDDF-UHFFFAOYSA-N	-1	0	186.167	-0.645	50	0		ABAARM
O=C([O-])c1ccc2n[nH]c(=O)n2c1	70162297	171105674	/nfs/dbraw/zinc/10/56/74/171105674.db2.gz	DXENZHFWUUZBCG-UHFFFAOYSA-N	-1	0	179.135	-0.279	50	0	in-vitro	ABAARM
NC(=O)c1nsc2c(=O)nc[n-]c12	70451404	171105757	/nfs/dbraw/zinc/10/57/57/171105757.db2.gz	HFAICKOBBBSRBS-UHFFFAOYSA-N	-1	0	196.191	-0.109	50	0		ABAARM
O=C([O-])[C@]1(O)CCOC1	70993431	171106558	/nfs/dbraw/zinc/10/65/58/171106558.db2.gz	MNQFLROEKPFCCV-YFKPBYRVSA-N	-1	0	132.115	-0.778	50	0		ABAARM
O=C([O-])[C@@]1(O)CCOC1	70993433	171106769	/nfs/dbraw/zinc/10/67/69/171106769.db2.gz	MNQFLROEKPFCCV-RXMQYKEDSA-N	-1	0	132.115	-0.778	50	0		ABAARM
NC(=O)c1nc(C(=O)[O-])cs1	75847404	171115051	/nfs/dbraw/zinc/11/50/51/171115051.db2.gz	MVGSEXVAOYPIJC-UHFFFAOYSA-N	-1	0	172.165	-0.060	50	0		ABAARM
O=C([O-])CC1(O)CC1	76570681	171116747	/nfs/dbraw/zinc/11/67/47/171116747.db2.gz	KFZBWDNJUMVKMC-UHFFFAOYSA-N	-1	0	116.116	-0.014	50	0	in-vitro	ABAARM
O=C([O-])C[C@@H]1COC[C@H]1O	76577165	171117491	/nfs/dbraw/zinc/11/74/91/171117491.db2.gz	GBZYAZAPURJGQP-RFZPGFLSSA-N	-1	0	146.142	-0.532	50	0		ABAARM
O=C([O-])c1ccn(CCO)c(=O)c1	76607711	171118631	/nfs/dbraw/zinc/11/86/31/171118631.db2.gz	BCFBXCCXBSELPK-UHFFFAOYSA-N	-1	0	183.163	-0.461	50	0		ABAARM
CCOC(=O)Cc1c([O-])nc[nH]c1=O	76818260	171119340	/nfs/dbraw/zinc/11/93/40/171119340.db2.gz	CXFWVKQYNKXWNT-UHFFFAOYSA-N	-1	0	198.178	-0.419	50	0		ABAARM
O=C([O-])C1(CO)COC1	82162580	171120994	/nfs/dbraw/zinc/12/09/94/171120994.db2.gz	OBAXXYDVDRRLAY-UHFFFAOYSA-N	-1	0	132.115	-0.920	50	0	in-vitro	ABAARM
O=C1NC(=O)C2(CC(C(=O)[O-])C2)N1	82164003	171121103	/nfs/dbraw/zinc/12/11/03/171121103.db2.gz	VAXRLMKVUWPROQ-UHFFFAOYSA-N	-1	0	184.151	-0.941	50	0		ABAARM
CC1(C)[C@H](C(N)=O)[C@H]1C(=O)[O-]	82923586	171128473	/nfs/dbraw/zinc/12/84/73/171128473.db2.gz	CGKUBUVLQCVAKB-IMJSIDKUSA-N	-1	0	157.169	-0.172	50	0		ABAARM
O=C([O-])C[C@@]1(C(=O)[O-])CC[NH2+]C1	83255322	171128648	/nfs/dbraw/zinc/12/86/48/171128648.db2.gz	FXNXDPZYBMTULA-ZETCQYMHSA-N	-1	0	173.168	-0.475	50	0	in-vitro	ABAARM
O=C([O-])C[C@]1(C(=O)[O-])CC[NH2+]C1	83255320	171128701	/nfs/dbraw/zinc/12/87/01/171128701.db2.gz	FXNXDPZYBMTULA-SSDOTTSWSA-N	-1	0	173.168	-0.475	50	0	in-vitro	ABAARM
O=C1CC[C@@H](C(=O)[O-])CCN1	83268980	171128766	/nfs/dbraw/zinc/12/87/66/171128766.db2.gz	OBFVZDIXAGVZLZ-RXMQYKEDSA-N	-1	0	157.169	-0.013	50	0		ABAARM
O=C([O-])c1nnc2n1CCCN2	83351143	171131247	/nfs/dbraw/zinc/13/12/47/171131247.db2.gz	QDKMZFRUDGUAGB-UHFFFAOYSA-N	-1	0	168.156	-0.208	50	0		ABAARM
Nc1[nH]c(=O)c(Cl)nc1C(=O)[O-]	88190003	171132869	/nfs/dbraw/zinc/13/28/69/171132869.db2.gz	IYKYJCKRICQQSC-UHFFFAOYSA-N	-1	0	189.558	-0.296	50	0	in-vitro	ABAARM
O=c1ncc(S(=O)(=O)[O-])c[nH]1	91364321	171134758	/nfs/dbraw/zinc/13/47/58/171134758.db2.gz	NYYIKTWQMCFMMT-UHFFFAOYSA-N	-1	0	176.153	-0.983	50	0	in-vitro	ABAARM
O=C([O-])C(=O)NCC(F)F	95347637	171136004	/nfs/dbraw/zinc/13/60/04/171136004.db2.gz	PGEDJRFCIMNGIP-UHFFFAOYSA-N	-1	0	153.084	-0.548	50	0	in-vitro	ABAARM
O=C1CCS(=O)(=O)[N-]1	95348326	171136208	/nfs/dbraw/zinc/13/62/08/171136208.db2.gz	ASJJYLPJOJGZAW-UHFFFAOYSA-N	-1	0	135.144	-0.324	50	0	in-vitro	ABAARM
O=c1[nH]cnn2ccnc12	95496320	171136268	/nfs/dbraw/zinc/13/62/68/171136268.db2.gz	QMFPURRPZZSJPF-UHFFFAOYSA-N	-1	0	136.114	-0.170	50	0	in-vitro	ABAARM
O=C([O-])CC1CS(=O)(=O)C1	95628889	171136992	/nfs/dbraw/zinc/13/69/92/171136992.db2.gz	HHHLEQUHLBHPAI-UHFFFAOYSA-N	-1	0	164.182	-0.494	50	0	in-vitro	ABAARM
O=C([O-])CC1OCCO1	95883959	171139869	/nfs/dbraw/zinc/13/98/69/171139869.db2.gz	RIUTZMFSKYWRDF-UHFFFAOYSA-N	-1	0	132.115	-0.166	50	0	in-vitro	ABAARM
COCC(=O)CC(=O)[O-]	95938153	171141079	/nfs/dbraw/zinc/14/10/79/171141079.db2.gz	IKGGFUSHTLTYIT-UHFFFAOYSA-N	-1	0	132.115	-0.323	50	0		ABAARM
O=C([O-])[C@H]1[C@H]2COC[C@H]21	100145351	171143707	/nfs/dbraw/zinc/14/37/07/171143707.db2.gz	JVRUZPDYVLRYQT-ZXFHETKHSA-N	-1	0	128.127	-0.037	50	0		ABAARM
O=C([O-])C=C1CC(=O)NN1	100460454	171145000	/nfs/dbraw/zinc/14/50/00/171145000.db2.gz	HGCLFOPYDIALKO-UHFFFAOYSA-N	-1	0	142.114	-0.663	50	0	in-vitro	ABAARM
O=C([O-])[C@@H]1[C@H]2COC[C@H]21	102237175	171146786	/nfs/dbraw/zinc/14/67/86/171146786.db2.gz	JVRUZPDYVLRYQT-SCDXWVJYSA-N	-1	0	128.127	-0.037	50	0		ABAARM
O=C([O-])Cc1cnc2[nH]cnn2c1=O	105888837	171149528	/nfs/dbraw/zinc/14/95/28/171149528.db2.gz	RXHFJBBMNZNLNN-UHFFFAOYSA-N	-1	0	194.150	-0.955	50	0		ABAARM
CC1(C)OC(=O)N(CC(=O)[O-])C1=O	117677165	171155607	/nfs/dbraw/zinc/15/56/07/171155607.db2.gz	YCNHBQAWUBROPD-UHFFFAOYSA-N	-1	0	187.151	-0.172	50	0		ABAARM
CO[C@@H](C(=O)[O-])[C@@H](C)O	143389689	171159745	/nfs/dbraw/zinc/15/97/45/171159745.db2.gz	OSIDJZDSLWJACU-QWWZWVQMSA-N	-1	0	134.131	-0.533	50	0		ABAARM
CO[C@@H](C(=O)[O-])[C@H](C)O	143389486	171159985	/nfs/dbraw/zinc/15/99/85/171159985.db2.gz	OSIDJZDSLWJACU-IUYQGCFVSA-N	-1	0	134.131	-0.533	50	0		ABAARM
CC1(C)OC(=O)C(C(=O)[O-])=C1CO	4084132	171161796	/nfs/dbraw/zinc/16/17/96/171161796.db2.gz	LAKHCBMFXFCQAB-UHFFFAOYSA-N	-1	0	186.163	-0.305	50	0	biogenic	ABAARM
CN(C)c1nc(=O)cn[n-]1	7995029	171162318	/nfs/dbraw/zinc/16/23/18/171162318.db2.gz	SCWRRKAMMDBHMS-UHFFFAOYSA-N	-1	0	140.146	-0.769	50	0		ABAARM
C[NH+](C)[C@@H](CCC(=O)[O-])C(=O)[O-]	1671932	171163093	/nfs/dbraw/zinc/16/30/93/171163093.db2.gz	JCHFXGIXHDRBFU-YFKPBYRVSA-N	-1	0	175.184	-0.134	50	0		ABAARM
COC(=O)[C@@H]1CCC[C@H](C(=O)[O-])N1	82391893	171169598	/nfs/dbraw/zinc/16/95/98/171169598.db2.gz	XEBLDHORRPGEIO-RITPCOANSA-N	-1	0	187.195	-0.245	50	0		ABAARM
O=C([O-])C[C@@H]1CNC(=O)C1	82409537	171172054	/nfs/dbraw/zinc/17/20/54/171172054.db2.gz	YKTYYHBGRGVBPG-SCSAIBSYSA-N	-1	0	143.142	-0.403	50	0		ABAARM
O=C([O-])C[C@H]1CNC(=O)C1	82409538	171172149	/nfs/dbraw/zinc/17/21/49/171172149.db2.gz	YKTYYHBGRGVBPG-BYPYZUCNSA-N	-1	0	143.142	-0.403	50	0		ABAARM
O=C([O-])C[C@H]1COC(=O)N1	83267936	171180462	/nfs/dbraw/zinc/18/04/62/171180462.db2.gz	UNTORHUZEPTHGB-VKHMYHEASA-N	-1	0	145.114	-0.431	50	0		ABAARM
O=C([O-])c1nonc1CO	98108468	171186346	/nfs/dbraw/zinc/18/63/46/171186346.db2.gz	KARWJKFMHIOFPB-UHFFFAOYSA-N	-1	0	144.086	-0.740	50	0		ABAARM
NC(=O)c1ccc(C(=O)[O-])[nH]1	238854445	171186692	/nfs/dbraw/zinc/18/66/92/171186692.db2.gz	NRZWDKZETVFCFU-UHFFFAOYSA-N	-1	0	154.125	-0.188	50	0		ABAARM
O=[P@@H]([O-])O	245204350	171187185	/nfs/dbraw/zinc/18/71/85/171187185.db2.gz	ABLZXFCXXLZCGV-UHFFFAOYSA-N	-1	0	81.995	-0.639	50	0	in-vitro	ABAARM
CN(C)C(=O)C(=O)[O-]	1529092	171188071	/nfs/dbraw/zinc/18/80/71/171188071.db2.gz	YKFGLGXRUVEMNF-UHFFFAOYSA-N	-1	0	117.104	-0.841	50	0	in-vitro	ABAARM
NC(=O)c1ncccc1C(=O)[O-]	967506	171188147	/nfs/dbraw/zinc/18/81/47/171188147.db2.gz	DIABIDLZBNRSPR-UHFFFAOYSA-N	-1	0	166.136	-0.121	50	0	in-vitro	ABAARM
O=C([O-])[C@]12COCC[C@H]1O2	299803901	171188352	/nfs/dbraw/zinc/18/83/52/171188352.db2.gz	JYVKSEINCYQKNO-XINAWCOVSA-N	-1	0	144.126	-0.371	50	0		ABAARM
Nc1[nH][nH]c2ccnc(=O)c1-2	100026596	171197985	/nfs/dbraw/zinc/19/79/85/171197985.db2.gz	IZOLUQKYSHDXJY-UHFFFAOYSA-N	-1	0	150.141	-0.215	50	0		ABAARM
C[NH+](C)CCS(=O)(=O)[O-]	1671858	171207263	/nfs/dbraw/zinc/20/72/63/171207263.db2.gz	CFAFEJHONLMPQY-UHFFFAOYSA-N	-1	0	153.203	-0.564	50	0	in-vitro	ABAARM
NC(=O)c1cccnc1C(=O)[O-]	2566950	171214988	/nfs/dbraw/zinc/21/49/88/171214988.db2.gz	CGDAWEVRGAIHJH-UHFFFAOYSA-N	-1	0	166.136	-0.121	50	0	in-vitro	ABAARM
O=C([O-])C1(n2cnnn2)CCOCC1	307061480	171216062	/nfs/dbraw/zinc/21/60/62/171216062.db2.gz	LGCQKANVRBTYFG-UHFFFAOYSA-N	-1	0	198.182	-0.737	50	0		ABAARM
O=C([O-])[C@@H]1C[C@@H](O)CC[C@H]1O	165340980	344262349	/nfs/dbraw/zinc/26/23/49/344262349.db2.gz	QSYOBDKURCEFBF-KVQBGUIXSA-N	-1	0	160.169	-0.407	50	0		ABAARM
CC1=C(C(=O)[O-])Cn2nnnc2N1C	170619010	344354388	/nfs/dbraw/zinc/35/43/88/344354388.db2.gz	RPJDMORUYWPZKZ-UHFFFAOYSA-N	-1	0	195.182	-0.519	50	0		ABAARM
CC(C)(OCCO)C(=O)[O-]	148564028	190613567	/nfs/dbraw/zinc/61/35/67/190613567.db2.gz	GPAXKIUFGLSQSB-UHFFFAOYSA-N	-1	0	148.158	-0.142	50	0		ABAARM
O=C([O-])[C@@H]1C[C@@H]2C[C@@H](O)[C@H]1O2	426357391	190614292	/nfs/dbraw/zinc/61/42/92/190614292.db2.gz	KUAZFQANFPDGSF-KAZBKCHUSA-N	-1	0	158.153	-0.391	50	0		ABAARM
O=C([O-])[C@@H]1C[C@H]2O[C@@H]1C[C@@H]2O	426357421	190614306	/nfs/dbraw/zinc/61/43/06/190614306.db2.gz	ZSPPPJZXXWMFOX-JGWLITMVSA-N	-1	0	158.153	-0.391	50	0		ABAARM
O=C([O-])[C@]1(O)CCSC1	40734274	207352327	/nfs/dbraw/zinc/35/23/27/207352327.db2.gz	CXLWIYNXEYYARW-YFKPBYRVSA-N	-1	0	148.183	-0.061	50	0	in-vitro	ABAARM
O=C([O-])[C@@]1(O)CCSC1	40734276	207352415	/nfs/dbraw/zinc/35/24/15/207352415.db2.gz	CXLWIYNXEYYARW-RXMQYKEDSA-N	-1	0	148.183	-0.061	50	0	in-vitro	ABAARM
O=C([O-])C1(O)CCOCC1	40734154	207352621	/nfs/dbraw/zinc/35/26/21/207352621.db2.gz	BCYNNNPXILUPDU-UHFFFAOYSA-N	-1	0	146.142	-0.388	50	0	in-vitro	ABAARM
CC1(C)OC(=O)C(C(=O)[O-])=C1N	103595227	207355921	/nfs/dbraw/zinc/35/59/21/207355921.db2.gz	COIXYXJDDIVIIV-UHFFFAOYSA-N	-1	0	171.152	-0.381	50	0		ABAARM
O=C([O-])C(=O)CF	1583794	325595432	/nfs/dbraw/zinc/59/54/32/325595432.db2.gz	CXABZTLXNODUTD-UHFFFAOYSA-N	-1	0	106.052	-0.390	50	0	in-vitro	ABAARM
O=C([O-])Cc1cc(=O)[nH][nH]1	12428242	325597068	/nfs/dbraw/zinc/59/70/68/325597068.db2.gz	DHLQFUWTFNGJBB-UHFFFAOYSA-N	-1	0	142.114	-0.670	50	0		ABAARM
Nc1c(C(=O)[O-])cnc2ncnn12	14608640	325597324	/nfs/dbraw/zinc/59/73/24/325597324.db2.gz	PTSICDOKXJVZBO-UHFFFAOYSA-N	-1	0	179.139	-0.595	50	0	in-vitro	ABAARM
O=C([O-])c1n[nH]c(-n2cnnc2)n1	40538072	325602012	/nfs/dbraw/zinc/60/20/12/325602012.db2.gz	GRTDCIJKOJDFER-UHFFFAOYSA-N	-1	0	180.127	-0.916	50	0		ABAARM
CC(C)n1cc(C(=O)[O-])c(=O)[nH]c1=O	44225924	325602723	/nfs/dbraw/zinc/60/27/23/325602723.db2.gz	KICJUQBUUHCWJE-UHFFFAOYSA-N	-1	0	198.178	-0.184	50	0		ABAARM
CCOC(=O)Cc1nc(=O)[n-]c(=O)[nH]1	536948727	325667193	/nfs/dbraw/zinc/66/71/93/325667193.db2.gz	QNUYNQIIYRUTLW-UHFFFAOYSA-N	-1	0	199.166	-0.612	50	0		ABAARM
CC(=O)OCC(=O)[O-]	1698817	342960124	/nfs/dbraw/zinc/96/01/24/342960124.db2.gz	MLXDUYUQINCFFV-UHFFFAOYSA-N	-1	0	118.088	-0.366	50	0		ABAARM
Cc1cc(=O)c(CO)n[n-]1	1659954	342954844	/nfs/dbraw/zinc/95/48/44/342954844.db2.gz	LVWDTVPERYLLFM-UHFFFAOYSA-N	-1	0	140.142	-0.429	50	0	in-vitro	ABAARM
Cc1cc(C)n(N)c(=O)c1C(=O)[O-]	38505	342924546	/nfs/dbraw/zinc/92/45/46/342924546.db2.gz	VJPHVNBBMSIBDE-UHFFFAOYSA-N	-1	0	182.179	-0.123	50	0	in-vitro	ABAARM
CC(C)Sc1n[nH]c(=O)[n-]c1=O	124803	342927171	/nfs/dbraw/zinc/92/71/71/342927171.db2.gz	UZNNZHFACAVXQD-UHFFFAOYSA-N	-1	0	187.224	-0.041	50	0		ABAARM
Cc1cc(C)n(CC(=O)[O-])c(=O)n1	189443	342931259	/nfs/dbraw/zinc/93/12/59/342931259.db2.gz	RRROEJCGBTXLGK-UHFFFAOYSA-N	-1	0	182.179	-0.055	50	0	in-vitro	ABAARM
CN1CCN(C(=O)/C=C/C(=O)[O-])CC1	240472	342931991	/nfs/dbraw/zinc/93/19/91/342931991.db2.gz	XRJMKVGLGTYEFE-NSCUHMNNSA-N	-1	0	198.222	-0.599	50	0		ABAARM
Cc1[nH][nH]c(=O)c1CCC(=O)[O-]	265297	342932457	/nfs/dbraw/zinc/93/24/57/342932457.db2.gz	QXCDEFDXIXQKDJ-RXMQYKEDSA-N	-1	0	170.168	-0.027	50	0	in-vitro	ABAARM
O=C([O-])CCC(=O)N1CCOCC1	294572	342932961	/nfs/dbraw/zinc/93/29/61/342932961.db2.gz	OJFWUNYQLGJYEO-UHFFFAOYSA-N	-1	0	187.195	-0.290	50	0	in-vitro	ABAARM
CC(CO)(CO)C(=O)[O-]	388059	342935515	/nfs/dbraw/zinc/93/55/15/342935515.db2.gz	PTBDIHRZYDMNKB-UHFFFAOYSA-N	-1	0	134.131	-0.938	50	0	in-vitro	ABAARM
Cc1n[nH]c(=O)c2ncn(C)c12	391342	342936271	/nfs/dbraw/zinc/93/62/71/342936271.db2.gz	IDKBZYLVJGKYAJ-UHFFFAOYSA-N	-1	0	164.168	-0.035	50	0		ABAARM
O=C1CC[C@@H](C(=O)[O-])O1	391838	342936832	/nfs/dbraw/zinc/93/68/32/342936832.db2.gz	QVADRSWDTZDDGR-VKHMYHEASA-N	-1	0	130.099	-0.223	50	0	in-man	ABAARM
C[C@H]1C(=O)OC[C@H]1C(=O)[O-]	407945	342939214	/nfs/dbraw/zinc/93/92/14/342939214.db2.gz	WXUISPWOIMGQAO-QWWZWVQMSA-N	-1	0	144.126	-0.120	50	0	in-vitro	ABAARM
CC(C)[C@@](O)(CC(=O)[O-])C(N)=O	407439	342939269	/nfs/dbraw/zinc/93/92/69/342939269.db2.gz	AUHDCMCBPHPEBZ-ZETCQYMHSA-N	-1	0	175.184	-0.667	50	0		ABAARM
C[C@H](C(=O)[O-])N1C(=O)C=CC1=O	807148	342941618	/nfs/dbraw/zinc/94/16/18/342941618.db2.gz	MDNSLPICAWKNAG-SCSAIBSYSA-N	-1	0	169.136	-0.616	50	0		ABAARM
C[C@H](CO)C(=O)[O-]	895528	342941660	/nfs/dbraw/zinc/94/16/60/342941660.db2.gz	DBXBTMSZEOQQDU-GSVOUGTGSA-N	-1	0	104.105	-0.301	50	0	endogenous,in-man	ABAARM
CC[C@H](O)C(=O)[O-]	895970	342941741	/nfs/dbraw/zinc/94/17/41/342941741.db2.gz	AFENDNXGAFYKQO-VKHMYHEASA-N	-1	0	104.105	-0.158	50	0	endogenous,in-man	ABAARM
C[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	896091	342942049	/nfs/dbraw/zinc/94/20/49/342942049.db2.gz	KRKRAOXTGDJWNI-DMTCNVIQSA-N	-1	0	161.157	-0.491	50	0	in-vivo	ABAARM
C[C@](O)(CCO)CC(=O)[O-]	901256	342942061	/nfs/dbraw/zinc/94/20/61/342942061.db2.gz	KJTLQQUUPVSXIM-LURJTMIESA-N	-1	0	148.158	-0.406	50	0	endogenous,in-man	ABAARM
C[P@@](=O)([O-])CC[C@H]([NH3+])C(=O)[O-]	902209	342942063	/nfs/dbraw/zinc/94/20/63/342942063.db2.gz	IAJOBQBIJHVGMQ-BYPYZUCNSA-N	-1	0	181.128	-0.311	50	0	in-vitro,metabolite	ABAARM
C[C@H](O)CC(=O)[O-]	901665	342942074	/nfs/dbraw/zinc/94/20/74/342942074.db2.gz	WHBMMWSBFZVSSR-VKHMYHEASA-N	-1	0	104.105	-0.158	50	0	endogenous,in-man	ABAARM
C[P@@](=O)([O-])CC[C@@H]([NH3+])C(=O)[O-]	902215	342942170	/nfs/dbraw/zinc/94/21/70/342942170.db2.gz	IAJOBQBIJHVGMQ-SCSAIBSYSA-N	-1	0	181.128	-0.311	50	0	in-vivo,metabolite	ABAARM
NC(=O)c1ccncc1C(=O)[O-]	967289	342942277	/nfs/dbraw/zinc/94/22/77/342942277.db2.gz	PUXXPJODVNKSAT-UHFFFAOYSA-N	-1	0	166.136	-0.121	50	0		ABAARM
O=C([O-])CNc1ncnc2nc[nH]c12	1037074	342943104	/nfs/dbraw/zinc/94/31/04/342943104.db2.gz	QQDOCXUDXYMTRL-UHFFFAOYSA-N	-1	0	193.166	-0.151	50	0	biogenic,in-vitro	ABAARM
O=C([O-])c1nc2ncccn2n1	1076023	342943175	/nfs/dbraw/zinc/94/31/75/342943175.db2.gz	SIJYLNWLBGNWSS-UHFFFAOYSA-N	-1	0	164.124	-0.178	50	0	in-vitro	ABAARM
NC(=O)c1ccc(C(=O)[O-])nc1	1042836	342943281	/nfs/dbraw/zinc/94/32/81/342943281.db2.gz	KGBSMDOELQXOBN-UHFFFAOYSA-N	-1	0	166.136	-0.121	50	0	in-vitro	ABAARM
O=C([O-])C[C@@H]1SC(=O)[N-]C1=O	1292824	342943930	/nfs/dbraw/zinc/94/39/30/342943930.db2.gz	NYOCHSASHNVXRM-REOHCLBHSA-N	-1	0	175.165	-0.187	50	0	in-vitro	ABAARM
CN(C)C(=O)Nc1nnn[n-]1	1253517	342943932	/nfs/dbraw/zinc/94/39/32/342943932.db2.gz	XWLUWDHOTAFTBP-UHFFFAOYSA-N	-1	0	156.149	-0.707	50	0		ABAARM
Cn1nccc1C(=O)NCC(=O)[O-]	1272360	342943985	/nfs/dbraw/zinc/94/39/85/342943985.db2.gz	XIGMVYDCHUYWPA-UHFFFAOYSA-N	-1	0	183.167	-0.766	50	0		ABAARM
O=C([O-])C[C@H]1SC(=O)[N-]C1=O	1292825	342944094	/nfs/dbraw/zinc/94/40/94/342944094.db2.gz	NYOCHSASHNVXRM-UWTATZPHSA-N	-1	0	175.165	-0.187	50	0	in-vitro	ABAARM
Cc1[n-]n(C)c(=O)c1CCO	1384365	342944417	/nfs/dbraw/zinc/94/44/17/342944417.db2.gz	KAIKGPHUWGZNMW-UHFFFAOYSA-N	-1	0	156.185	-0.443	50	0	in-vitro	ABAARM
Cc1cnc(C(=O)[O-])c[n+]1[O-]	1481960	342945749	/nfs/dbraw/zinc/94/57/49/342945749.db2.gz	DJQOOSBJCLSSEY-UHFFFAOYSA-N	-1	0	154.125	-0.278	50	0	world	ABAARM
Nc1c(C(=O)[O-])cnn1CCO	1559230	342947281	/nfs/dbraw/zinc/94/72/81/342947281.db2.gz	MNYCPVYUUASZQS-UHFFFAOYSA-N	-1	0	171.156	-0.844	50	0	in-vitro	ABAARM
CCC(=O)N[C@@H](C)C(=O)[O-]	1560908	342947407	/nfs/dbraw/zinc/94/74/07/342947407.db2.gz	INPGLFHHFHOGRM-BYPYZUCNSA-N	-1	0	145.158	-0.014	50	0	in-vitro	ABAARM
Cn1c([O-])cc(=O)[nH]c1=O	1574468	342948396	/nfs/dbraw/zinc/94/83/96/342948396.db2.gz	DCGGMHIZEAHUJL-UHFFFAOYSA-N	-1	0	142.114	-0.915	50	0		ABAARM
NC(=O)c1cncc(C(=O)[O-])c1	1582021	342948867	/nfs/dbraw/zinc/94/88/67/342948867.db2.gz	SRIRTFSQYOUBGL-UHFFFAOYSA-N	-1	0	166.136	-0.121	50	0		ABAARM
O=C([O-])c1cccc2nnnn12	1597534	342950321	/nfs/dbraw/zinc/95/03/21/342950321.db2.gz	SWQRDIZBVKQGKB-UHFFFAOYSA-N	-1	0	164.124	-0.178	50	0		ABAARM
O=C([O-])c1cccn2nnnc12	1597536	342950379	/nfs/dbraw/zinc/95/03/79/342950379.db2.gz	BKZFNODHBZANJT-UHFFFAOYSA-N	-1	0	164.124	-0.178	50	0	in-vitro	ABAARM
O=C([O-])c1ccc2nnnn2c1	1597535	342950437	/nfs/dbraw/zinc/95/04/37/342950437.db2.gz	WIUSYICWELGOHK-UHFFFAOYSA-N	-1	0	164.124	-0.178	50	0	in-vitro	ABAARM
NC(=O)c1cc(=O)[n-]o1	1601705	342951165	/nfs/dbraw/zinc/95/11/65/342951165.db2.gz	VAXZHEOQJVBMQW-UHFFFAOYSA-N	-1	0	128.087	-0.521	50	0	in-vitro	ABAARM
CCC(=O)NCC(=O)[O-]	1606052	342951599	/nfs/dbraw/zinc/95/15/99/342951599.db2.gz	WOMAZEJKVZLLFE-UHFFFAOYSA-N	-1	0	131.131	-0.403	50	0	endogenous,in-man	ABAARM
[NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-]	1637972	342953435	/nfs/dbraw/zinc/95/34/35/342953435.db2.gz	KZNQNBZMBZJQJO-YFKPBYRVSA-N	-1	0	172.184	-0.979	50	0	endogenous,in-man	ABAARM
CCc1c([O-])[nH]c(=O)[nH]c1=O	1641322	342953771	/nfs/dbraw/zinc/95/37/71/342953771.db2.gz	FMTLDVACNZDTQL-UHFFFAOYSA-N	-1	0	156.141	-0.621	50	0		ABAARM
CC(C)n1c([O-])cc(=O)[nH]c1=O	1651842	342954351	/nfs/dbraw/zinc/95/43/51/342954351.db2.gz	AGNALZPVBQTXDZ-UHFFFAOYSA-N	-1	0	170.168	-0.137	50	0		ABAARM
O=C([O-])CC1CC(=O)NC(=O)C1	1666082	342955612	/nfs/dbraw/zinc/95/56/12/342955612.db2.gz	MLOIZNBOQITCOX-UHFFFAOYSA-N	-1	0	171.152	-0.486	50	0		ABAARM
C[C@H](CC(=O)[O-])[C@H]([NH3+])C(=O)[O-]	1672629	342956471	/nfs/dbraw/zinc/95/64/71/342956471.db2.gz	FHJNAFIJPFGZRI-WUJLRWPWSA-N	-1	0	161.157	-0.491	50	0	in-vivo	ABAARM
C[C@H](C(=O)[O-])[C@@H]([NH3+])C(=O)[O-]	1677332	342957097	/nfs/dbraw/zinc/95/70/97/342957097.db2.gz	LXRUAYBIUSUULX-STHAYSLISA-N	-1	0	147.130	-0.881	50	0	endogenous,investigational	ABAARM
C[C@H](O)CS(=O)(=O)[O-]	1682806	342957907	/nfs/dbraw/zinc/95/79/07/342957907.db2.gz	HSXUNHYXJWDLDK-VKHMYHEASA-N	-1	0	140.160	-0.745	50	0		ABAARM
CC[C@@H](O)C(=O)[O-]	1693559	342959301	/nfs/dbraw/zinc/95/93/01/342959301.db2.gz	AFENDNXGAFYKQO-GSVOUGTGSA-N	-1	0	104.105	-0.158	50	0	endogenous,in-man	ABAARM
CC(C)[C@@H](O)S(=O)(=O)[O-]	1692160	342959443	/nfs/dbraw/zinc/95/94/43/342959443.db2.gz	YZAFPKJXZHOOIN-BYPYZUCNSA-N	-1	0	154.187	-0.151	50	0		ABAARM
CC[C@@H]1NC(=O)NC1=O	1701821	342960273	/nfs/dbraw/zinc/96/02/73/342960273.db2.gz	RSBRXBZGVHQUJK-VKHMYHEASA-N	-1	0	128.131	-0.396	50	0	in-vitro	ABAARM
CCCC[C@H](NC(=O)C[NH3+])C(=O)[O-]	1707738	342960930	/nfs/dbraw/zinc/96/09/30/342960930.db2.gz	XVUIZOUTLADVIH-LURJTMIESA-N	-1	0	188.227	-0.295	50	0	biogenic,in-vitro	ABAARM
C[NH+](CC(=O)[O-])CC(=O)[O-]	1718572	342962017	/nfs/dbraw/zinc/96/20/17/342962017.db2.gz	XWSGEVNYFYKXCP-UHFFFAOYSA-N	-1	0	147.130	-0.913	50	0	in-vitro	ABAARM
CC[C@@H]([NH3+])P(=O)([O-])[O-]	1720912	342962168	/nfs/dbraw/zinc/96/21/68/342962168.db2.gz	DELJNDWGTWHHFA-VKHMYHEASA-N	-1	0	139.091	-0.141	50	0		ABAARM
CCCn1c([O-])cc(=O)[nH]c1=O	1726911	342962715	/nfs/dbraw/zinc/96/27/15/342962715.db2.gz	XWOHLFXRXDBIHA-UHFFFAOYSA-N	-1	0	170.168	-0.135	50	0	in-vitro	ABAARM
C[C@H](O)[C@@](C)(O)C(=O)[O-]	1731111	342963044	/nfs/dbraw/zinc/96/30/44/342963044.db2.gz	AOWPAWLEXIYETE-WVZVXSGGSA-N	-1	0	134.131	-0.797	50	0	endogenous,in-man	ABAARM
Cc1c(C(=O)[O-])no[n+]1[O-]	1761231	342964243	/nfs/dbraw/zinc/96/42/43/342964243.db2.gz	PURTYCIHNLXAAE-UHFFFAOYSA-N	-1	0	144.086	-0.685	50	0		ABAARM
CC(C)NS(=O)(=O)[O-]	2020156	342967058	/nfs/dbraw/zinc/96/70/58/342967058.db2.gz	JWQSOOZHYMZRBT-UHFFFAOYSA-N	-1	0	139.176	-0.213	50	0		ABAARM
CCC(=O)N[C@H](C)C(=O)[O-]	2030276	342967431	/nfs/dbraw/zinc/96/74/31/342967431.db2.gz	INPGLFHHFHOGRM-SCSAIBSYSA-N	-1	0	145.158	-0.014	50	0	in-vitro	ABAARM
C[NH+](C)[C@H](CCC(=O)[O-])C(=O)[O-]	2044000	342969304	/nfs/dbraw/zinc/96/93/04/342969304.db2.gz	JCHFXGIXHDRBFU-RXMQYKEDSA-N	-1	0	175.184	-0.134	50	0		ABAARM
C[C@]([NH3+])(CC[P@@](=O)([O-])O)C(=O)[O-]	2139819	342969733	/nfs/dbraw/zinc/96/97/33/342969733.db2.gz	HONKEGXLWUDTCF-YFKPBYRVSA-N	-1	0	197.127	-0.644	50	0	biogenic,in-vitro	ABAARM
CCCC[C@@H](NC(=O)C[NH3+])C(=O)[O-]	2121192	342969757	/nfs/dbraw/zinc/96/97/57/342969757.db2.gz	XVUIZOUTLADVIH-ZCFIWIBFSA-N	-1	0	188.227	-0.295	50	0	biogenic,in-vitro	ABAARM
CC[C@H]([NH3+])P(=O)([O-])[O-]	2146774	342970194	/nfs/dbraw/zinc/97/01/94/342970194.db2.gz	DELJNDWGTWHHFA-GSVOUGTGSA-N	-1	0	139.091	-0.141	50	0	in-vitro	ABAARM
Cc1nnc(SCC(=O)[O-])n1N	2313363	342971496	/nfs/dbraw/zinc/97/14/96/342971496.db2.gz	SMVVDLCFRZJOSF-UHFFFAOYSA-N	-1	0	188.212	-0.523	50	0	in-vitro	ABAARM
CN1CCN(C(=O)CC(=O)[O-])CC1	2457174	342972283	/nfs/dbraw/zinc/97/22/83/342972283.db2.gz	FGKIJORVCGGTTG-UHFFFAOYSA-N	-1	0	186.211	-0.765	50	0	in-vitro	ABAARM
C[C@H](C(=O)[O-])N1C(=O)CCC1=O	2451758	342972298	/nfs/dbraw/zinc/97/22/98/342972298.db2.gz	DCESWPKOLYIMNH-SCSAIBSYSA-N	-1	0	171.152	-0.392	50	0	in-vitro	ABAARM
CNC(=O)Nc1nncnc1C(=O)[O-]	2475695	342972719	/nfs/dbraw/zinc/97/27/19/342972719.db2.gz	JRNAPMNZJPKOLM-UHFFFAOYSA-N	-1	0	197.154	-0.679	50	0		ABAARM
C[C@H](C(=O)[O-])N1CCOCC1	2511862	342973468	/nfs/dbraw/zinc/97/34/68/342973468.db2.gz	WEJKUVSYIGOBAR-ZCFIWIBFSA-N	-1	0	159.185	-0.208	50	0	in-vitro	ABAARM
C[C@]([NH3+])(CC(=O)[O-])C(=O)[O-]	2516276	342973863	/nfs/dbraw/zinc/97/38/63/342973863.db2.gz	CWAYDJFPMMUKOI-YFKPBYRVSA-N	-1	0	147.130	-0.737	50	0	in-vitro	ABAARM
Cc1cc(N)nn1CC(=O)[O-]	2537416	342974936	/nfs/dbraw/zinc/97/49/36/342974936.db2.gz	OBTVEFHNTMGJFY-UHFFFAOYSA-N	-1	0	155.157	-0.142	50	0	in-vitro	ABAARM
Cc1n[nH]nc1C(=O)[O-]	2536607	342975056	/nfs/dbraw/zinc/97/50/56/342975056.db2.gz	VCFOEWURSYAGKP-UHFFFAOYSA-N	-1	0	127.103	-0.189	50	0	in-vitro	ABAARM
Cc1cc(C(=O)[O-])[nH]c(=O)n1	2559734	342976621	/nfs/dbraw/zinc/97/66/21/342976621.db2.gz	JQTKKTAJDBMMBL-UHFFFAOYSA-N	-1	0	154.125	-0.223	50	0	in-vitro	ABAARM
Cc1nnc(CC(=O)[O-])[nH]1	2559698	342976689	/nfs/dbraw/zinc/97/66/89/342976689.db2.gz	RIRHAWIZPRZONH-UHFFFAOYSA-N	-1	0	141.130	-0.260	50	0	in-vitro	ABAARM
Cc1nc(C)n(CC(=O)[O-])n1	2559699	342976708	/nfs/dbraw/zinc/97/67/08/342976708.db2.gz	HUUAJCXSNXEPAE-UHFFFAOYSA-N	-1	0	155.157	-0.020	50	0	in-vitro	ABAARM
CCn1nnnc1SCC(=O)[O-]	2597389	342979040	/nfs/dbraw/zinc/97/90/40/342979040.db2.gz	MJXXOIMNXQIOFN-UHFFFAOYSA-N	-1	0	188.212	-0.130	50	0		ABAARM
CCn1nc(C(=O)[O-])ccc1=O	2622138	342979488	/nfs/dbraw/zinc/97/94/88/342979488.db2.gz	YPGQZFBTZKRELK-UHFFFAOYSA-N	-1	0	168.152	-0.039	50	0	in-vitro	ABAARM
CCC(=O)c1c([O-])[nH]c(=O)[nH]c1=O	3115886	342980599	/nfs/dbraw/zinc/98/05/99/342980599.db2.gz	CWBDTZPCSXGXHD-UHFFFAOYSA-N	-1	0	184.151	-0.639	50	0		ABAARM
CC[C@@H](NO)C(=O)[O-]	3132105	342981101	/nfs/dbraw/zinc/98/11/01/342981101.db2.gz	HECDBQWSOGTQMT-GSVOUGTGSA-N	-1	0	119.120	-0.172	50	0		ABAARM
CC[C@H](NO)C(=O)[O-]	3132104	342981130	/nfs/dbraw/zinc/98/11/30/342981130.db2.gz	HECDBQWSOGTQMT-VKHMYHEASA-N	-1	0	119.120	-0.172	50	0		ABAARM
CC1(C)NC(=O)N(CC(=O)[O-])C1=O	3269693	342981753	/nfs/dbraw/zinc/98/17/53/342981753.db2.gz	UEBZIQDINQDHFR-UHFFFAOYSA-N	-1	0	186.167	-0.599	50	0	in-vitro	ABAARM
CC[C@H](C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	3200683	342982039	/nfs/dbraw/zinc/98/20/39/342982039.db2.gz	JPMICTZIAZZHCD-RFZPGFLSSA-N	-1	0	175.184	-0.101	50	0		ABAARM
CC[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	3200680	342982053	/nfs/dbraw/zinc/98/20/53/342982053.db2.gz	JPMICTZIAZZHCD-UHNVWZDZSA-N	-1	0	175.184	-0.101	50	0		ABAARM
CCCCN1C(=O)[N-]C(=O)C1=O	3336141	342982194	/nfs/dbraw/zinc/98/21/94/342982194.db2.gz	CQGYXJXFUKOOHY-UHFFFAOYSA-N	-1	0	170.168	-0.135	50	0		ABAARM
CC(C)N1C(=O)[N-]C(=O)C1=O	3375017	342982337	/nfs/dbraw/zinc/98/23/37/342982337.db2.gz	ALXXKZIYJDTIOI-UHFFFAOYSA-N	-1	0	156.141	-0.527	50	0	in-vitro	ABAARM
CN(C)C(=O)CSCC(=O)[O-]	3378463	342982486	/nfs/dbraw/zinc/98/24/86/342982486.db2.gz	KVGTZQOYZFOSGL-UHFFFAOYSA-N	-1	0	177.225	-0.108	50	0	in-vitro	ABAARM
CN1C[C@H](C(=O)[O-])CC1=O	3643331	342983462	/nfs/dbraw/zinc/98/34/62/342983462.db2.gz	YHDZDIPQCVCIJS-SCSAIBSYSA-N	-1	0	143.142	-0.451	50	0	in-vitro	ABAARM
C[C@H]1COC(=O)[C@H]1C(=O)[O-]	4181818	342988148	/nfs/dbraw/zinc/98/81/48/342988148.db2.gz	IQEBRENRSCYIIR-IUYQGCFVSA-N	-1	0	144.126	-0.120	50	0		ABAARM
C[C@H]1COC(=O)[C@@H]1C(=O)[O-]	4181815	342987919	/nfs/dbraw/zinc/98/79/19/342987919.db2.gz	IQEBRENRSCYIIR-IMJSIDKUSA-N	-1	0	144.126	-0.120	50	0		ABAARM
CC(C)NC(=O)CN(C)CC(=O)[O-]	4218269	342988331	/nfs/dbraw/zinc/98/83/31/342988331.db2.gz	HREQZINDTWIOAI-UHFFFAOYSA-N	-1	0	188.227	-0.473	50	0	in-vitro	ABAARM
CCCN1C(=O)[N-]C(=O)C1=O	4218260	342988457	/nfs/dbraw/zinc/98/84/57/342988457.db2.gz	GKVHQVPTNDPZBS-UHFFFAOYSA-N	-1	0	156.141	-0.525	50	0	in-vitro	ABAARM
CN1N=C(C(=O)[O-])CCC1=O	4218918	342989069	/nfs/dbraw/zinc/98/90/69/342989069.db2.gz	QAMPBVPSOZEYTC-UHFFFAOYSA-N	-1	0	156.141	-0.321	50	0	in-vitro	ABAARM
CN1C(=O)[C@@H](CC(=O)[O-])N(C)C1=O	4312747	342990524	/nfs/dbraw/zinc/99/05/24/342990524.db2.gz	QFSPGSOZBQHXNU-SCSAIBSYSA-N	-1	0	186.167	-0.647	50	0	in-vitro	ABAARM
Cc1nnnn1CCC(=O)[O-]	4384320	342991591	/nfs/dbraw/zinc/99/15/91/342991591.db2.gz	BWHMAWHZWZJDKG-UHFFFAOYSA-N	-1	0	156.145	-0.544	50	0	in-vitro	ABAARM
CC1(C)C(=O)NCCN1CC(=O)[O-]	4384908	342991585	/nfs/dbraw/zinc/99/15/85/342991585.db2.gz	XWUZEDSFFHPCSS-UHFFFAOYSA-N	-1	0	186.211	-0.719	50	0	in-vitro	ABAARM
CC1(C)OC[C@@H]([C@H](O)C(=O)[O-])O1	4521619	342992181	/nfs/dbraw/zinc/99/21/81/342992181.db2.gz	QJOVXYPGARVTQY-WHFBIAKZSA-N	-1	0	176.168	-0.417	50	0		ABAARM
C[C@H](Cn1cncn1)C(=O)[O-]	4502561	342992314	/nfs/dbraw/zinc/99/23/14/342992314.db2.gz	OVRXBUIJPGFSBE-RXMQYKEDSA-N	-1	0	155.157	-0.001	50	0	in-vitro	ABAARM
CC1(C)OC[C@@H]([C@@H](O)C(=O)[O-])O1	4521621	342992492	/nfs/dbraw/zinc/99/24/92/342992492.db2.gz	QJOVXYPGARVTQY-CRCLSJGQSA-N	-1	0	176.168	-0.417	50	0		ABAARM
CC1N=C(N)[N-]C(=O)C1=O	4552359	342992536	/nfs/dbraw/zinc/99/25/36/342992536.db2.gz	TUJOARNJMDDAHA-UHFFFAOYSA-N	-1	0	141.130	-0.634	50	0		ABAARM
CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	4588944	342993058	/nfs/dbraw/zinc/99/30/58/342993058.db2.gz	WDQFANGFRWWMLD-NTSWFWBYSA-N	-1	0	187.195	-0.557	50	0		ABAARM
CCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	4588948	342993082	/nfs/dbraw/zinc/99/30/82/342993082.db2.gz	WDQFANGFRWWMLD-RITPCOANSA-N	-1	0	187.195	-0.557	50	0		ABAARM
CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	4588952	342993212	/nfs/dbraw/zinc/99/32/12/342993212.db2.gz	WDQFANGFRWWMLD-WDSKDSINSA-N	-1	0	187.195	-0.557	50	0		ABAARM
CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	4588940	342993214	/nfs/dbraw/zinc/99/32/14/342993214.db2.gz	WDQFANGFRWWMLD-PHDIDXHHSA-N	-1	0	187.195	-0.557	50	0		ABAARM
CC[C@H](NC=O)C(=O)[O-]	4764149	342994994	/nfs/dbraw/zinc/99/49/94/342994994.db2.gz	QAISXTKWTBOYAA-BYPYZUCNSA-N	-1	0	131.131	-0.404	50	0		ABAARM
CC[C@@H](NC=O)C(=O)[O-]	4764152	342995071	/nfs/dbraw/zinc/99/50/71/342995071.db2.gz	QAISXTKWTBOYAA-SCSAIBSYSA-N	-1	0	131.131	-0.404	50	0		ABAARM
C[C@H]1N(O)[C@@H](C(=O)[O-])N(O)C1(C)C	4836901	342996635	/nfs/dbraw/zinc/99/66/35/342996635.db2.gz	JBFPDHLWRMUSMI-RFZPGFLSSA-N	-1	0	190.199	-0.040	50	0		ABAARM
Cc1n[n-]c(NCCCO)nc1=O	4904399	342997018	/nfs/dbraw/zinc/99/70/18/342997018.db2.gz	IOOONQDIWYXJKJ-UHFFFAOYSA-N	-1	0	184.199	-0.732	50	0		ABAARM
Cc1n[n-]c(=N[N+](=O)[O-])[nH]1	4952531	342997082	/nfs/dbraw/zinc/99/70/82/342997082.db2.gz	AKRHSQIJWHJWPC-UHFFFAOYSA-N	-1	0	143.106	-0.283	50	0		ABAARM
Cc1cc(=O)n(C(N)=S)[n-]1	4992148	342997801	/nfs/dbraw/zinc/99/78/01/342997801.db2.gz	XOQUMZTXWDHCNY-UHFFFAOYSA-N	-1	0	157.198	-0.011	50	0		ABAARM
C[C@H](NS(C)(=O)=O)C(=O)[O-]	4992801	342997849	/nfs/dbraw/zinc/99/78/49/342997849.db2.gz	IVSHKPMKSXBARS-VKHMYHEASA-N	-1	0	167.186	-0.991	50	0	in-vitro	ABAARM
CC1(C(=O)[O-])OCCO1	5064373	342998797	/nfs/dbraw/zinc/99/87/97/342998797.db2.gz	ZHGDCOBQAGUTIW-UHFFFAOYSA-N	-1	0	132.115	-0.166	50	0		ABAARM
Cc1cc(=O)n(CCO)[n-]1	5368735	343001570	/nfs/dbraw/zinc/00/15/70/343001570.db2.gz	NKEKJMZYHSVIAZ-UHFFFAOYSA-N	-1	0	142.158	-0.413	50	0		ABAARM
Cc1nnc[n-]c1=O	5285766	343000694	/nfs/dbraw/zinc/00/06/94/343000694.db2.gz	PDWZJMKDSKSWMD-UHFFFAOYSA-N	-1	0	111.104	-0.114	50	0	in-vitro	ABAARM
CCn1c([O-])cc(=O)[nH]c1=O	5346557	343001803	/nfs/dbraw/zinc/00/18/03/343001803.db2.gz	TYWMMHVBNSMCCK-UHFFFAOYSA-N	-1	0	156.141	-0.738	50	0		ABAARM
CNC(=O)c1n[n-][nH]c1=S	5400217	343002333	/nfs/dbraw/zinc/00/23/33/343002333.db2.gz	QBFQCBHQMZVANE-UHFFFAOYSA-N	-1	0	158.186	-0.547	50	0		ABAARM
CCCC(=O)NCC(=O)[O-]	5509432	343004150	/nfs/dbraw/zinc/00/41/50/343004150.db2.gz	WPSSBBPLVMTKRN-UHFFFAOYSA-N	-1	0	145.158	-0.013	50	0	endogenous,in-man	ABAARM
CC(C)[C@H](O)S(=O)(=O)[O-]	5963254	343010231	/nfs/dbraw/zinc/01/02/31/343010231.db2.gz	YZAFPKJXZHOOIN-SCSAIBSYSA-N	-1	0	154.187	-0.151	50	0		ABAARM
CCn1c([O-])cc(C)c(C(N)=O)c1=O	5956864	343010408	/nfs/dbraw/zinc/01/04/08/343010408.db2.gz	IVEOCYLKEXGIPE-UHFFFAOYSA-N	-1	0	196.206	-0.019	50	0		ABAARM
CC(C)[C@H](ON)C(=O)[O-]	5963140	343010539	/nfs/dbraw/zinc/01/05/39/343010539.db2.gz	YOZLTTADSLAKPE-BYPYZUCNSA-N	-1	0	133.147	-0.014	50	0	in-vitro	ABAARM
CNC(=O)CC(=O)[O-]	5996102	343010883	/nfs/dbraw/zinc/01/08/83/343010883.db2.gz	ANSCABGFLRQFHU-UHFFFAOYSA-N	-1	0	117.104	-0.793	50	0	in-vitro	ABAARM
Cc1n[nH]c(=O)[n-]1	6068586	343012302	/nfs/dbraw/zinc/01/23/02/343012302.db2.gz	XLSXXXARCKJHOR-UHFFFAOYSA-N	-1	0	99.093	-0.594	50	0		ABAARM
Cc1cc(=O)n2[nH]c(C(=O)[O-])nc2n1	6069610	343012441	/nfs/dbraw/zinc/01/24/41/343012441.db2.gz	ARNOIIJLIFFFKC-UHFFFAOYSA-N	-1	0	194.150	-0.576	50	0		ABAARM
CN1C(=O)[C@H](CC(=O)[O-])NC1=S	6375664	343014072	/nfs/dbraw/zinc/01/40/72/343014072.db2.gz	GRCYIUAJHMPVEH-VKHMYHEASA-N	-1	0	188.208	-0.824	50	0		ABAARM
CN1C(=O)[C@@H](CC(=O)[O-])NC1=S	6375688	343014342	/nfs/dbraw/zinc/01/43/42/343014342.db2.gz	GRCYIUAJHMPVEH-GSVOUGTGSA-N	-1	0	188.208	-0.824	50	0		ABAARM
Cc1cc(=O)n2nc(CO)[n-]c2n1	6556546	343015091	/nfs/dbraw/zinc/01/50/91/343015091.db2.gz	WKWVHRXHNMBIAL-UHFFFAOYSA-N	-1	0	180.167	-0.782	50	0		ABAARM
Cc1nnc2[nH]cc(C(=O)[O-])c(=O)n12	7425242	343017141	/nfs/dbraw/zinc/01/71/41/343017141.db2.gz	BZMFQSGLZIGNNP-UHFFFAOYSA-N	-1	0	194.150	-0.576	50	0		ABAARM
C[C@H](Sc1nnnn1C)C(=O)[O-]	8362705	343018278	/nfs/dbraw/zinc/01/82/78/343018278.db2.gz	KZFCUJBAOQBABS-VKHMYHEASA-N	-1	0	188.212	-0.225	50	0	in-vitro	ABAARM
Cc1nc(N)c(F)c(=O)[n-]1	8462067	343018488	/nfs/dbraw/zinc/01/84/88/343018488.db2.gz	WWWIWBPKQXVWBV-UHFFFAOYSA-N	-1	0	143.121	-0.200	50	0		ABAARM
Cc1nc2c(=O)[n-][nH]c(=O)c2s1	8652229	343019333	/nfs/dbraw/zinc/01/93/33/343019333.db2.gz	AFUIGSKTJVHHHJ-UHFFFAOYSA-N	-1	0	183.192	-0.019	50	0		ABAARM
CC1=NS(=O)(=O)NC(C(=O)[O-])=C1	8729881	343020766	/nfs/dbraw/zinc/02/07/66/343020766.db2.gz	IIOHXCGZBROKMG-UHFFFAOYSA-N	-1	0	190.180	-0.736	50	0		ABAARM
Cc1nc(C(=O)[O-])nn1-c1nc[nH]n1	8754405	343021182	/nfs/dbraw/zinc/02/11/82/343021182.db2.gz	DNXSSJRFCOMKBF-UHFFFAOYSA-N	-1	0	194.154	-0.608	50	0	in-vitro	ABAARM
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)[O-]	9517183	343021673	/nfs/dbraw/zinc/02/16/73/343021673.db2.gz	MXMIHOZDATZMMH-UHFFFAOYSA-N	-1	0	198.178	-0.611	50	0	in-vitro	ABAARM
Cc1c(C)[n+]([O-])cn1CC(=O)[O-]	9530680	343021756	/nfs/dbraw/zinc/02/17/56/343021756.db2.gz	QUHKASGGNUOSPC-UHFFFAOYSA-N	-1	0	170.168	-0.177	50	0		ABAARM
Cc1nn2c(=S)[n-]nc2[nH]c1=O	9597142	343021760	/nfs/dbraw/zinc/02/17/60/343021760.db2.gz	LVHGDSJZQCLVQX-UHFFFAOYSA-N	-1	0	183.196	-0.178	50	0		ABAARM
Cc1cc(C(=O)[O-])c(=O)[nH]n1	11729631	343023959	/nfs/dbraw/zinc/02/39/59/343023959.db2.gz	MHYFUPKDKSSFRZ-UHFFFAOYSA-N	-1	0	154.125	-0.223	50	0	in-vitro	ABAARM
Cc1cc(O)cc(=O)n1CC(=O)[O-]	11770331	343024549	/nfs/dbraw/zinc/02/45/49/343024549.db2.gz	JLGJWODOUODIBY-UHFFFAOYSA-N	-1	0	183.163	-0.053	50	0		ABAARM
C[C@H](NC(=O)C1CC1)C(=O)[O-]	11888763	343025998	/nfs/dbraw/zinc/02/59/98/343025998.db2.gz	UGLFYEZZYIHEJU-BYPYZUCNSA-N	-1	0	157.169	-0.014	50	0	in-vitro	ABAARM
CC(C)[C@H](NS(C)(=O)=O)C(=O)[O-]	11889970	343026806	/nfs/dbraw/zinc/02/68/06/343026806.db2.gz	AKFZJYZYVABSGC-YFKPBYRVSA-N	-1	0	195.240	-0.355	50	0	in-vitro	ABAARM
CCC(=O)NCCC(=O)[O-]	11891603	343026876	/nfs/dbraw/zinc/02/68/76/343026876.db2.gz	CZMPYAFFIAMMKE-UHFFFAOYSA-N	-1	0	145.158	-0.013	50	0		ABAARM
CCCNC(=O)COCC(=O)[O-]	12354519	343028628	/nfs/dbraw/zinc/02/86/28/343028628.db2.gz	FHUZUGQGBQSPCF-UHFFFAOYSA-N	-1	0	175.184	-0.386	50	0		ABAARM
CN(C)C(=O)c1c(C(=O)[O-])cnn1C	12357894	343028696	/nfs/dbraw/zinc/02/86/96/343028696.db2.gz	BTOQCYMXCQLLFK-UHFFFAOYSA-N	-1	0	197.194	-0.180	50	0		ABAARM
CN1C[C@H](C(=O)[O-])CCC1=O	12396578	343030210	/nfs/dbraw/zinc/03/02/10/343030210.db2.gz	FMLCUICPLLRLEU-RXMQYKEDSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
CN(CC(=O)[O-])c1ncccn1	12480288	343031454	/nfs/dbraw/zinc/03/14/54/343031454.db2.gz	KYMSITOOUYJCSY-UHFFFAOYSA-N	-1	0	167.168	-0.003	50	0	in-vitro	ABAARM
C[C@H](C(=O)[O-])n1cncn1	13479948	343035374	/nfs/dbraw/zinc/03/53/74/343035374.db2.gz	ZRELDOABWMTCKN-SCSAIBSYSA-N	-1	0	141.130	-0.076	50	0	in-vitro	ABAARM
C[C@H](CC(=O)[O-])NC(N)=O	13547999	343036087	/nfs/dbraw/zinc/03/60/87/343036087.db2.gz	KEKWHWDFMALYBU-GSVOUGTGSA-N	-1	0	146.146	-0.482	50	0		ABAARM
Cc1nc(N)nc(=O)[n-]1	14989103	343041009	/nfs/dbraw/zinc/04/10/09/343041009.db2.gz	UUTHDVPZNWJUFV-UHFFFAOYSA-N	-1	0	126.119	-0.944	50	0	in-vitro	ABAARM
C[C@](C[NH3+])(CC(=O)[O-])C(=O)[O-]	18682443	343048854	/nfs/dbraw/zinc/04/88/54/343048854.db2.gz	ICHQIDCUXZKMFA-ZCFIWIBFSA-N	-1	0	161.157	-0.489	50	0	in-vitro	ABAARM
Cc1cc(=O)nc(NCC(=O)[O-])[nH]1	17042450	343045635	/nfs/dbraw/zinc/04/56/35/343045635.db2.gz	BZWPDBVGNOXQSU-UHFFFAOYSA-N	-1	0	183.167	-0.425	50	0		ABAARM
Cc1nn2c(N)cc(=O)nc2[n-]1	16994414	343045673	/nfs/dbraw/zinc/04/56/73/343045673.db2.gz	VOSRESBYHLVUSD-UHFFFAOYSA-N	-1	0	165.156	-0.279	50	0	in-vitro	ABAARM
Cc1n[n-]c(NC[C@@H](C)O)nc1=O	17113124	343045934	/nfs/dbraw/zinc/04/59/34/343045934.db2.gz	OSJNDDOOEYZEDB-SCSAIBSYSA-N	-1	0	184.199	-0.734	50	0		ABAARM
Cc1nc2[nH]ncc2c(=O)[nH]1	17352565	343046397	/nfs/dbraw/zinc/04/63/97/343046397.db2.gz	OCEQBYVMMNGTIV-UHFFFAOYSA-N	-1	0	150.141	-0.045	50	0	in-vitro	ABAARM
CNC(=O)NC(C)(C)C(=O)[O-]	17537091	343046936	/nfs/dbraw/zinc/04/69/36/343046936.db2.gz	TULRPXJUYUTDBL-UHFFFAOYSA-N	-1	0	160.173	-0.221	50	0	in-vitro	ABAARM
Cc1nc([O-])c(C=O)c(=O)[nH]1	17967521	343047464	/nfs/dbraw/zinc/04/74/64/343047464.db2.gz	LRVSBYJDLSIFGG-UHFFFAOYSA-N	-1	0	154.125	-0.404	50	0	in-vitro	ABAARM
CCC(=O)c1c([O-])[nH]c(=O)n(C)c1=O	18054795	343047811	/nfs/dbraw/zinc/04/78/11/343047811.db2.gz	AFBJYBGUSJKTGP-UHFFFAOYSA-N	-1	0	198.178	-0.628	50	0		ABAARM
CC1(C)C(=O)NC(=O)N1CC(=O)[O-]	19092303	343050682	/nfs/dbraw/zinc/05/06/82/343050682.db2.gz	SOIADDHHXRYVFW-UHFFFAOYSA-N	-1	0	186.167	-0.599	50	0	in-vitro	ABAARM
CC[S@](=O)CC(=O)[O-]	19092572	343050769	/nfs/dbraw/zinc/05/07/69/343050769.db2.gz	KXBITTYZPHWSOO-MRVPVSSYSA-N	-1	0	136.172	-0.160	50	0	in-vitro	ABAARM
CC[S@@](=O)CC(=O)[O-]	19092569	343050777	/nfs/dbraw/zinc/05/07/77/343050777.db2.gz	KXBITTYZPHWSOO-QMMMGPOBSA-N	-1	0	136.172	-0.160	50	0	in-vitro	ABAARM
CC(C)S(=O)(=O)CC(=O)[O-]	19092667	343050851	/nfs/dbraw/zinc/05/08/51/343050851.db2.gz	CSGYOTJDPQKSIC-UHFFFAOYSA-N	-1	0	166.198	-0.106	50	0	in-vitro	ABAARM
Cc1nnc(NC(=O)C(=O)[O-])s1	19091924	343050857	/nfs/dbraw/zinc/05/08/57/343050857.db2.gz	OUAHTIJLJPRDLH-UHFFFAOYSA-N	-1	0	187.180	-0.130	50	0	in-vitro	ABAARM
CC(C)[C@@H](NN)C(=O)[O-]	19167055	343051624	/nfs/dbraw/zinc/05/16/24/343051624.db2.gz	PMQMQIALVIXUTQ-SCSAIBSYSA-N	-1	0	132.163	-0.441	50	0		ABAARM
CC(C)[C@H](NN)C(=O)[O-]	19168032	343051641	/nfs/dbraw/zinc/05/16/41/343051641.db2.gz	PMQMQIALVIXUTQ-BYPYZUCNSA-N	-1	0	132.163	-0.441	50	0		ABAARM
CC[C@H](NN)C(=O)[O-]	19167259	343051658	/nfs/dbraw/zinc/05/16/58/343051658.db2.gz	AJYLWDRNNNHBEV-VKHMYHEASA-N	-1	0	118.136	-0.687	50	0	in-vitro	ABAARM
C[C@H](C(=O)[O-])N1CCCS1(=O)=O	19415635	343054801	/nfs/dbraw/zinc/05/48/01/343054801.db2.gz	RYLRUVWXERUTJG-RXMQYKEDSA-N	-1	0	193.224	-0.505	50	0		ABAARM
C[C@H](C(=O)[O-])S(C)(=O)=O	19433833	343055211	/nfs/dbraw/zinc/05/52/11/343055211.db2.gz	RBKUOSVTNSIAAB-GSVOUGTGSA-N	-1	0	152.171	-0.496	50	0	in-vitro	ABAARM
Cc1[nH]nc(C(=O)[O-])c1-n1cnnc1	19737400	343060086	/nfs/dbraw/zinc/06/00/86/343060086.db2.gz	CFTPTAFMQJOAPK-UHFFFAOYSA-N	-1	0	193.166	-0.003	50	0		ABAARM
C[C@H](OCCO)C(=O)[O-]	19870478	343062710	/nfs/dbraw/zinc/06/27/10/343062710.db2.gz	CNKWSDPXBSSSPJ-BYPYZUCNSA-N	-1	0	134.131	-0.532	50	0		ABAARM
Cc1cc2c(c(N)n1)C(=O)NC2=O	20112274	343067545	/nfs/dbraw/zinc/06/75/45/343067545.db2.gz	KCQBNAMGQKHTDA-UHFFFAOYSA-N	-1	0	177.163	-0.144	50	0	biogenic	ABAARM
CC(C)NC(=O)CC(=O)[O-]	20204964	343068989	/nfs/dbraw/zinc/06/89/89/343068989.db2.gz	SWJBJTQPVIGGKD-UHFFFAOYSA-N	-1	0	145.158	-0.014	50	0		ABAARM
CN1CC[C@@H](C(=O)[O-])CC1=O	20281323	343070691	/nfs/dbraw/zinc/07/06/91/343070691.db2.gz	FQRTVGXATBBMPJ-RXMQYKEDSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
CCC(=O)N(C)CC(=O)[O-]	20282095	343070710	/nfs/dbraw/zinc/07/07/10/343070710.db2.gz	JKRASRDAHAREKD-UHFFFAOYSA-N	-1	0	145.158	-0.061	50	0		ABAARM
CN(CC(=O)[O-])C(=O)C1CC1	20281981	343070917	/nfs/dbraw/zinc/07/09/17/343070917.db2.gz	QSEXRJPSOUALOF-UHFFFAOYSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
C[C@H]1C[C@@H]1C(=O)NCC(=O)[O-]	20281654	343070944	/nfs/dbraw/zinc/07/09/44/343070944.db2.gz	VARNMFDSVDPUCG-WHFBIAKZSA-N	-1	0	157.169	-0.157	50	0		ABAARM
C[C@H]1C[C@H]1C(=O)NCC(=O)[O-]	20281662	343070980	/nfs/dbraw/zinc/07/09/80/343070980.db2.gz	VARNMFDSVDPUCG-CRCLSJGQSA-N	-1	0	157.169	-0.157	50	0		ABAARM
CNC(=O)c1cnn(C)c1C(=O)[O-]	20318566	343071942	/nfs/dbraw/zinc/07/19/42/343071942.db2.gz	MCKVQJWAJOWYJL-UHFFFAOYSA-N	-1	0	183.167	-0.522	50	0	in-vitro	ABAARM
CCn1nncc1C(=O)[O-]	20438778	343073165	/nfs/dbraw/zinc/07/31/65/343073165.db2.gz	KLIQDQLAROMEIO-UHFFFAOYSA-N	-1	0	141.130	-0.004	50	0		ABAARM
C[C@]1(C(=O)[O-])CCCNC1=O	20441356	343073294	/nfs/dbraw/zinc/07/32/94/343073294.db2.gz	ZHFYGKPIJJBFJH-ZETCQYMHSA-N	-1	0	157.169	-0.013	50	0	in-vitro	ABAARM
CC[C@H](O)S(=O)(=O)[O-]	20573395	343074328	/nfs/dbraw/zinc/07/43/28/343074328.db2.gz	CLHYKAZPWIRRRD-GSVOUGTGSA-N	-1	0	140.160	-0.397	50	0		ABAARM
Cc1nc(CC(=O)[O-])cc(=O)[nH]1	21948233	343075534	/nfs/dbraw/zinc/07/55/34/343075534.db2.gz	YMCAGFVUHPRWLF-UHFFFAOYSA-N	-1	0	168.152	-0.295	50	0		ABAARM
C[C@H](O)[C@H](NC(=O)C1CC1)C(=O)[O-]	21962316	343076345	/nfs/dbraw/zinc/07/63/45/343076345.db2.gz	UXASEZYLSKILAO-NJGYIYPDSA-N	-1	0	187.195	-0.653	50	0		ABAARM
C[C@H](O)[C@@H](NC(=O)C1CC1)C(=O)[O-]	21962311	343076364	/nfs/dbraw/zinc/07/63/64/343076364.db2.gz	UXASEZYLSKILAO-UJURSFKZSA-N	-1	0	187.195	-0.653	50	0		ABAARM
Cc1[nH]c(=O)[nH]c1C(=O)[O-]	21986646	343077314	/nfs/dbraw/zinc/07/73/14/343077314.db2.gz	MBAYTADLKKKKRY-UHFFFAOYSA-N	-1	0	142.114	-0.290	50	0	in-vitro	ABAARM
CN(CC(=O)[O-])N=O	22065348	343078117	/nfs/dbraw/zinc/07/81/17/343078117.db2.gz	HJMPSKKJHVWPBK-UHFFFAOYSA-N	-1	0	118.092	-0.316	50	0	in-vitro	ABAARM
Cc1ncc(CC(=O)[O-])c(=O)[nH]1	22123961	343079164	/nfs/dbraw/zinc/07/91/64/343079164.db2.gz	GTHYWOWXFDJYIT-UHFFFAOYSA-N	-1	0	168.152	-0.295	50	0		ABAARM
CN(CC(=O)[O-])c1cnccn1	22164440	343079764	/nfs/dbraw/zinc/07/97/64/343079764.db2.gz	VZNAOBLPDLLSLB-UHFFFAOYSA-N	-1	0	167.168	-0.003	50	0	in-vitro	ABAARM
Cc1c(C(=O)[O-])cnn1CCO	22148069	343079775	/nfs/dbraw/zinc/07/97/75/343079775.db2.gz	YRMIFWXRFQVKGA-UHFFFAOYSA-N	-1	0	170.168	-0.118	50	0		ABAARM
CNC(=O)N[C@@H](C)C(=O)[O-]	22176076	343080147	/nfs/dbraw/zinc/08/01/47/343080147.db2.gz	RQKJUOWDJNEADC-VKHMYHEASA-N	-1	0	146.146	-0.612	50	0		ABAARM
CNC(=O)N[C@H](C)C(=O)[O-]	22176079	343080255	/nfs/dbraw/zinc/08/02/55/343080255.db2.gz	RQKJUOWDJNEADC-GSVOUGTGSA-N	-1	0	146.146	-0.612	50	0		ABAARM
CNC(=O)NCCC(=O)[O-]	22168718	343080318	/nfs/dbraw/zinc/08/03/18/343080318.db2.gz	OVCTUNWIRUAKAI-UHFFFAOYSA-N	-1	0	146.146	-0.610	50	0	in-vitro	ABAARM
CNC(=O)NCC(=O)[O-]	22177403	343080430	/nfs/dbraw/zinc/08/04/30/343080430.db2.gz	JBGKTLCSARFDPE-UHFFFAOYSA-N	-1	0	132.119	-1.000	50	0	in-vitro	ABAARM
Cc1cnc(C(=O)NCC(=O)[O-])cn1	22223560	343081459	/nfs/dbraw/zinc/08/14/59/343081459.db2.gz	ZDSMSVCBKPAMIS-UHFFFAOYSA-N	-1	0	195.178	-0.401	50	0		ABAARM
C[S@](=O)CCC(=O)[O-]	37921892	343181435	/nfs/dbraw/zinc/18/14/35/343181435.db2.gz	OLSJFOQLAOTISH-MRVPVSSYSA-N	-1	0	136.172	-0.160	50	0	in-vitro	ABAARM
Cc1nc(N)c(CC(=O)[O-])c(=O)[nH]1	25492078	343086876	/nfs/dbraw/zinc/08/68/76/343086876.db2.gz	DKQZAHBHJXMFIF-UHFFFAOYSA-N	-1	0	183.167	-0.300	50	0		ABAARM
Cc1cc(=O)n(CC(=O)[O-])cn1	26420318	343087931	/nfs/dbraw/zinc/08/79/31/343087931.db2.gz	NDQLAQGBVNZMRE-UHFFFAOYSA-N	-1	0	168.152	-0.364	50	0		ABAARM
CN1CCN(C(=O)/C=C\C(=O)[O-])CC1	30696460	343092730	/nfs/dbraw/zinc/09/27/30/343092730.db2.gz	XRJMKVGLGTYEFE-IHWYPQMZSA-N	-1	0	198.222	-0.599	50	0	in-vitro	ABAARM
C[C@H](O)S(=O)(=O)[O-]	31483967	343093329	/nfs/dbraw/zinc/09/33/29/343093329.db2.gz	WLXGQMVCYPUOLM-UWTATZPHSA-N	-1	0	126.133	-0.788	50	0		ABAARM
Cc1nc(=O)c(C)n[n-]1	32190994	343100480	/nfs/dbraw/zinc/10/04/80/343100480.db2.gz	WZMOVTWDPULYIG-UHFFFAOYSA-N	-1	0	125.131	-0.218	50	0		ABAARM
O=C([O-])c1cccn2c(=O)[nH]nc12	32221176	343101288	/nfs/dbraw/zinc/10/12/88/343101288.db2.gz	ZKBNKPSAROKKKH-UHFFFAOYSA-N	-1	0	179.135	-0.279	50	0	in-vitro	ABAARM
CN1CCN(C(=O)[O-])CC1	34064341	343109311	/nfs/dbraw/zinc/10/93/11/343109311.db2.gz	KNWWGBNAUNTSRV-UHFFFAOYSA-N	-1	0	144.174	-0.088	50	0	in-vivo	ABAARM
O=c1[n-]nnn1C1CC1	34122281	343111403	/nfs/dbraw/zinc/11/14/03/343111403.db2.gz	GUTNODKBPXZJOD-UHFFFAOYSA-N	-1	0	126.119	-0.286	50	0	in-vitro	ABAARM
CN1C[C@H](C(=O)[O-])NC1=O	34169760	343112339	/nfs/dbraw/zinc/11/23/39/343112339.db2.gz	AEDVCQIVTIIFMO-GSVOUGTGSA-N	-1	0	144.130	-0.905	50	0	in-vitro	ABAARM
CN1C[C@@H](C(=O)[O-])NC1=O	34169762	343112486	/nfs/dbraw/zinc/11/24/86/343112486.db2.gz	AEDVCQIVTIIFMO-VKHMYHEASA-N	-1	0	144.130	-0.905	50	0	in-vitro	ABAARM
C[C@H](CS(C)(=O)=O)C(=O)[O-]	34745595	343124857	/nfs/dbraw/zinc/12/48/57/343124857.db2.gz	AUWZNFBJMNOSEW-SCSAIBSYSA-N	-1	0	166.198	-0.248	50	0	in-vitro	ABAARM
CC1=C(C(=O)[O-])S(=O)(=O)CCO1	34936122	343126114	/nfs/dbraw/zinc/12/61/14/343126114.db2.gz	CADWMFXAOSMONN-UHFFFAOYSA-N	-1	0	192.192	-0.253	50	0	in-vitro	ABAARM
CC(C)N(CC(=O)[O-])S(C)(=O)=O	35287397	343131737	/nfs/dbraw/zinc/13/17/37/343131737.db2.gz	IYHVIJTZLDDQNW-UHFFFAOYSA-N	-1	0	195.240	-0.259	50	0		ABAARM
CNC(=O)CCCC(=O)[O-]	35721147	343137247	/nfs/dbraw/zinc/13/72/47/343137247.db2.gz	RUDZEQGATNKWHM-UHFFFAOYSA-N	-1	0	145.158	-0.013	50	0	in-vitro	ABAARM
Cc1nnc(CN(C)CC(=O)[O-])n1C	35696449	343137362	/nfs/dbraw/zinc/13/73/62/343137362.db2.gz	YRCFMQUQGPIXNW-UHFFFAOYSA-N	-1	0	198.226	-0.360	50	0	in-vitro	ABAARM
CN1NC(=CC(=O)[O-])CC1=O	36721568	343148238	/nfs/dbraw/zinc/14/82/38/343148238.db2.gz	CDTCEMOVQWPDDS-UHFFFAOYSA-N	-1	0	156.141	-0.321	50	0	in-vitro	ABAARM
CC1=CC(=O)N(CC(=O)[O-])C1=O	37383735	343167274	/nfs/dbraw/zinc/16/72/74/343167274.db2.gz	GAOKXSIWDUODDM-UHFFFAOYSA-N	-1	0	169.136	-0.614	50	0	in-vitro	ABAARM
CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)[O-]	37460750	343168697	/nfs/dbraw/zinc/16/86/97/343168697.db2.gz	QUWSDGMJPBBEDT-UHNVWZDZSA-N	-1	0	157.169	-0.205	50	0	in-vitro	ABAARM
CNC(=O)[C@H]1C[C@@H]1C(=O)[O-]	37652745	343172899	/nfs/dbraw/zinc/17/28/99/343172899.db2.gz	JXULYJQYZSCSTD-IMJSIDKUSA-N	-1	0	143.142	-0.547	50	0		ABAARM
C[C@H](CC(N)=O)C(=O)[O-]	38391884	343188227	/nfs/dbraw/zinc/18/82/27/343188227.db2.gz	APLDKCVZGJSYQQ-GSVOUGTGSA-N	-1	0	131.131	-0.418	50	0	in-vitro	ABAARM
Cc1nnc2n1C[C@@H](C(=O)[O-])NC2	39114345	343200836	/nfs/dbraw/zinc/20/08/36/343200836.db2.gz	AULYYPACHHWSKY-YFKPBYRVSA-N	-1	0	182.183	-0.857	50	0		ABAARM
CS(=O)(=O)c1cnn[n-]1	39332911	343210741	/nfs/dbraw/zinc/21/07/41/343210741.db2.gz	YCBSTPJTBTWIKV-UHFFFAOYSA-N	-1	0	147.159	-0.792	50	0		ABAARM
C[NH+](CCC(=O)[O-])CCC(=O)[O-]	39648711	343213792	/nfs/dbraw/zinc/21/37/92/343213792.db2.gz	IPQKIOGNAKWLSO-UHFFFAOYSA-N	-1	0	175.184	-0.132	50	0	in-vitro	ABAARM
CN(CC(=O)[O-])C(N)=O	40165548	343215476	/nfs/dbraw/zinc/21/54/76/343215476.db2.gz	SREKYKXYSQMOIB-UHFFFAOYSA-N	-1	0	132.119	-0.504	50	0	endogenous,in-man	ABAARM
Cc1nc[nH]c(=O)c1CC(=O)[O-]	40351119	343216834	/nfs/dbraw/zinc/21/68/34/343216834.db2.gz	BSAZTZNTDFVXMU-UHFFFAOYSA-N	-1	0	168.152	-0.295	50	0		ABAARM
CN1CC[C@H](CC(=O)[O-])C1=O	40449027	343218669	/nfs/dbraw/zinc/21/86/69/343218669.db2.gz	BSWMFLPHDUMFNS-RXMQYKEDSA-N	-1	0	157.169	-0.061	50	0		ABAARM
Cc1nc(CO)ncc1C(=O)[O-]	40543673	343220207	/nfs/dbraw/zinc/22/02/07/343220207.db2.gz	CAHATRZGDOVAAU-UHFFFAOYSA-N	-1	0	168.152	-0.024	50	0		ABAARM
CCc1n[n-]cnc1=O	40710658	343221349	/nfs/dbraw/zinc/22/13/49/343221349.db2.gz	UUFGUJLCGMTUHM-UHFFFAOYSA-N	-1	0	125.131	-0.273	50	0		ABAARM
C[C@H]1CCN(C(=O)C(=O)[O-])C1	40726310	343222260	/nfs/dbraw/zinc/22/22/60/343222260.db2.gz	CPTDOGLZSBLGDF-YFKPBYRVSA-N	-1	0	157.169	-0.061	50	0	in-vitro	ABAARM
O=C([O-])C(=O)N1CCC[C@H](O)C1	42472261	343244341	/nfs/dbraw/zinc/24/43/41/343244341.db2.gz	FUKMOVIYFUMIRS-YFKPBYRVSA-N	-1	0	173.168	-0.946	50	0		ABAARM
O=C([O-])C(=O)N1CCC[C@@H](O)C1	42472262	343244564	/nfs/dbraw/zinc/24/45/64/343244564.db2.gz	FUKMOVIYFUMIRS-RXMQYKEDSA-N	-1	0	173.168	-0.946	50	0		ABAARM
CN1CCN(C)[C@H](CC(=O)[O-])C1=O	42784280	343249735	/nfs/dbraw/zinc/24/97/35/343249735.db2.gz	QIZZTMOGEMLFDI-ZCFIWIBFSA-N	-1	0	186.211	-0.767	50	0		ABAARM
CN1CCN(C)[C@@H](CC(=O)[O-])C1=O	42784279	343249839	/nfs/dbraw/zinc/24/98/39/343249839.db2.gz	QIZZTMOGEMLFDI-LURJTMIESA-N	-1	0	186.211	-0.767	50	0		ABAARM
[NH3+][C@]1(C(=O)[O-])CC[C@@H]2[C@H](C(=O)[O-])[C@@H]21	44672347	343267632	/nfs/dbraw/zinc/26/76/32/343267632.db2.gz	VTAARTQTOOYTES-GUMKFJOWSA-N	-1	0	185.179	-0.491	50	0	in-vitro	ABAARM
C[C@H](Sc1nc(N)n[nH]1)C(=O)[O-]	48014938	343273559	/nfs/dbraw/zinc/27/35/59/343273559.db2.gz	BUCVXEQAFQHEKX-REOHCLBHSA-N	-1	0	188.212	-0.048	50	0		ABAARM
Cc1nc2ncc(C(=O)[O-])c(N)n2n1	49474298	343275672	/nfs/dbraw/zinc/27/56/72/343275672.db2.gz	VQVVMPKPOVCDJL-UHFFFAOYSA-N	-1	0	193.166	-0.287	50	0	in-vitro	ABAARM
CC[C@@H](O)Cn1cc(C(=O)[O-])nn1	50213450	343279480	/nfs/dbraw/zinc/27/94/80/343279480.db2.gz	JPNAVVCKSPLBIN-RXMQYKEDSA-N	-1	0	185.183	-0.253	50	0		ABAARM
CCn1cc(C(=O)[O-])nn1	50213127	343279606	/nfs/dbraw/zinc/27/96/06/343279606.db2.gz	ZOIAVKVPWOFRSG-UHFFFAOYSA-N	-1	0	141.130	-0.004	50	0	in-vitro	ABAARM
CC[C@H](O)Cn1cc(C(=O)[O-])nn1	50213449	343279734	/nfs/dbraw/zinc/27/97/34/343279734.db2.gz	JPNAVVCKSPLBIN-YFKPBYRVSA-N	-1	0	185.183	-0.253	50	0		ABAARM
CNC(=O)C1(C(=O)[O-])CCC1	50289639	343280997	/nfs/dbraw/zinc/28/09/97/343280997.db2.gz	FMRUUBKNZCITHU-UHFFFAOYSA-N	-1	0	157.169	-0.013	50	0	in-vitro	ABAARM
CNC(=O)C1(C(=O)[O-])CC1	50289641	343281082	/nfs/dbraw/zinc/28/10/82/343281082.db2.gz	ZHKJJVGESBQQBR-UHFFFAOYSA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
COCc1nc(=O)o[n-]1	53751230	343315982	/nfs/dbraw/zinc/31/59/82/343315982.db2.gz	RVSUCFJJODWCJV-UHFFFAOYSA-N	-1	0	130.103	-0.078	50	0		ABAARM
CC(C)[C@H](C(=O)[O-])n1cnnn1	56687933	343336171	/nfs/dbraw/zinc/33/61/71/343336171.db2.gz	IUNVOZGHQBIRHE-RXMQYKEDSA-N	-1	0	170.172	-0.045	50	0		ABAARM
Cc1cc(=O)n(CC(=O)[O-])nc1C	59270627	343343757	/nfs/dbraw/zinc/34/37/57/343343757.db2.gz	AOJREGLGFIIAOD-UHFFFAOYSA-N	-1	0	182.179	-0.055	50	0	in-vitro	ABAARM
CNC(=O)C(C)(C)C(=O)[O-]	59370009	343344271	/nfs/dbraw/zinc/34/42/71/343344271.db2.gz	RAWYQBUMVYHAJV-UHFFFAOYSA-N	-1	0	145.158	-0.157	50	0		ABAARM
CNC(=O)N1CC[C@H](C(=O)[O-])C1	62134756	343371881	/nfs/dbraw/zinc/37/18/81/343371881.db2.gz	YUQWOAGJJPHPMD-YFKPBYRVSA-N	-1	0	172.184	-0.268	50	0		ABAARM
Cc1cnnn1CC(=O)[O-]	62429835	343373979	/nfs/dbraw/zinc/37/39/79/343373979.db2.gz	ABPKKJOVIOSAOH-UHFFFAOYSA-N	-1	0	141.130	-0.329	50	0		ABAARM
O=C([O-])c1cncc(-n2cnnn2)c1	62947424	343387223	/nfs/dbraw/zinc/38/72/23/343387223.db2.gz	AYTWMNRXFHNXOK-UHFFFAOYSA-N	-1	0	191.150	-0.245	50	0		ABAARM
C[C@](O)(C(=O)[O-])c1cnccn1	70026424	343467934	/nfs/dbraw/zinc/46/79/34/343467934.db2.gz	LDWCWWXIANWNFI-SSDOTTSWSA-N	-1	0	168.152	-0.231	50	0		ABAARM
C[C@@](O)(C(=O)[O-])c1cnccn1	70026426	343468024	/nfs/dbraw/zinc/46/80/24/343468024.db2.gz	LDWCWWXIANWNFI-ZETCQYMHSA-N	-1	0	168.152	-0.231	50	0		ABAARM
C=CC(=O)N1CC(C(=O)[O-])C1	70569268	343494579	/nfs/dbraw/zinc/49/45/79/343494579.db2.gz	CUHNIWKJWIPCER-UHFFFAOYSA-N	-1	0	155.153	-0.285	50	0		ABAARM
Cc1c(N)cnn1CC(=O)[O-]	70824942	343534020	/nfs/dbraw/zinc/53/40/20/343534020.db2.gz	VHYGMHQQQXHVBC-UHFFFAOYSA-N	-1	0	155.157	-0.142	50	0	in-vitro	ABAARM
CC[C@H]([NH2+]CC(=O)[O-])C(=O)[O-]	71773123	343557463	/nfs/dbraw/zinc/55/74/63/343557463.db2.gz	PZPNLEVBOHAOJE-BYPYZUCNSA-N	-1	0	161.157	-0.476	50	0		ABAARM
CC[C@@H]([NH2+]CC(=O)[O-])C(=O)[O-]	71773124	343557507	/nfs/dbraw/zinc/55/75/07/343557507.db2.gz	PZPNLEVBOHAOJE-SCSAIBSYSA-N	-1	0	161.157	-0.476	50	0		ABAARM
CCCNC(=O)[C@H]1O[C@@H]1C(=O)[O-]	72319671	343569094	/nfs/dbraw/zinc/56/90/94/343569094.db2.gz	JTINIMRTBVCZNR-WHFBIAKZSA-N	-1	0	173.168	-0.635	50	0		ABAARM
CC1(C)C(=O)[N-]S1(=O)=O	72310255	343569296	/nfs/dbraw/zinc/56/92/96/343569296.db2.gz	HWYSTNRVRZHFDU-UHFFFAOYSA-N	-1	0	149.171	-0.775	50	0	in-vitro	ABAARM
CC(=O)N1CCC[C@@](O)(C(=O)[O-])C1	74279616	343571537	/nfs/dbraw/zinc/57/15/37/343571537.db2.gz	CKOGPKPHDCYLTR-QMMMGPOBSA-N	-1	0	187.195	-0.556	50	0		ABAARM
CC(=O)N1CCC[C@](O)(C(=O)[O-])C1	74279613	343571734	/nfs/dbraw/zinc/57/17/34/343571734.db2.gz	CKOGPKPHDCYLTR-MRVPVSSYSA-N	-1	0	187.195	-0.556	50	0		ABAARM
C[C@]1(C(=O)[O-])CCC(=O)NC1	77261060	343580465	/nfs/dbraw/zinc/58/04/65/343580465.db2.gz	ZPCFPPPPCGXLQV-ZETCQYMHSA-N	-1	0	157.169	-0.013	50	0	in-vitro	ABAARM
CN1CC[C@@](C)(C(=O)[O-])C1=O	77261063	343580473	/nfs/dbraw/zinc/58/04/73/343580473.db2.gz	WRWMSKHCARNZRC-SSDOTTSWSA-N	-1	0	157.169	-0.061	50	0		ABAARM
C[C@H](CC(=O)[O-])C(N)=O	77260149	343580576	/nfs/dbraw/zinc/58/05/76/343580576.db2.gz	OAMWNDMMJLINIH-GSVOUGTGSA-N	-1	0	131.131	-0.418	50	0	in-vitro	ABAARM
C[C@]1(C(=O)[O-])CNC(=O)C1	77260430	343580739	/nfs/dbraw/zinc/58/07/39/343580739.db2.gz	XPAICKDCJOJELF-ZCFIWIBFSA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
Cc1nc[nH]c(=O)c1C(=O)[O-]	77260738	343580762	/nfs/dbraw/zinc/58/07/62/343580762.db2.gz	MMFKCRSYUIQPJG-UHFFFAOYSA-N	-1	0	154.125	-0.223	50	0		ABAARM
CN1CC[C@](C)(C(=O)[O-])C1=O	77261062	343580818	/nfs/dbraw/zinc/58/08/18/343580818.db2.gz	WRWMSKHCARNZRC-ZETCQYMHSA-N	-1	0	157.169	-0.061	50	0		ABAARM
CC1(C)CC(=O)N(CC(=O)[O-])C1=O	78210783	343582363	/nfs/dbraw/zinc/58/23/63/343582363.db2.gz	CRQUSJPUMBMFTN-UHFFFAOYSA-N	-1	0	185.179	-0.144	50	0		ABAARM
Cc1cc(=O)n2nc(CN)[n-]c2n1	79197538	343587093	/nfs/dbraw/zinc/58/70/93/343587093.db2.gz	BVLWFYZWWAVFAV-UHFFFAOYSA-N	-1	0	179.183	-0.815	50	0	in-vitro	ABAARM
C[C@](O)(Cn1cccnc1=O)C(=O)[O-]	80197794	343591310	/nfs/dbraw/zinc/59/13/10/343591310.db2.gz	SKPBDSKWRWFKJQ-QMMMGPOBSA-N	-1	0	198.178	-0.921	50	0		ABAARM
C[C@H](C(=O)[O-])n1cnnn1	82655458	343609069	/nfs/dbraw/zinc/60/90/69/343609069.db2.gz	ZFQPVPQCMQGGHT-GSVOUGTGSA-N	-1	0	142.118	-0.681	50	0		ABAARM
CC1(C)NC(=O)C[C@H]1C(=O)[O-]	82845839	343613336	/nfs/dbraw/zinc/61/33/36/343613336.db2.gz	FMJFVLZWISHVOE-BYPYZUCNSA-N	-1	0	157.169	-0.014	50	0		ABAARM
Cc1nc2n(c1C(=O)[O-])CCNC2	82873311	343614670	/nfs/dbraw/zinc/61/46/70/343614670.db2.gz	UQJHETUIBHEDQL-UHFFFAOYSA-N	-1	0	181.195	-0.007	50	0		ABAARM
CC1(C)[C@@H](C(N)=O)[C@@H]1C(=O)[O-]	82923585	343615162	/nfs/dbraw/zinc/61/51/62/343615162.db2.gz	CGKUBUVLQCVAKB-QWWZWVQMSA-N	-1	0	157.169	-0.172	50	0		ABAARM
CC1(C)[C@@H](C(=O)[O-])[C@H]1C(N)=O	82923584	343615248	/nfs/dbraw/zinc/61/52/48/343615248.db2.gz	CGKUBUVLQCVAKB-IUYQGCFVSA-N	-1	0	157.169	-0.172	50	0		ABAARM
CC1(C)[C@@H](C(N)=O)[C@H]1C(=O)[O-]	82923587	343615293	/nfs/dbraw/zinc/61/52/93/343615293.db2.gz	CGKUBUVLQCVAKB-DMTCNVIQSA-N	-1	0	157.169	-0.172	50	0		ABAARM
CN1C(=O)OC[C@@H]1C(=O)[O-]	83253823	343617094	/nfs/dbraw/zinc/61/70/94/343617094.db2.gz	BFXOZXAVSIVJKJ-GSVOUGTGSA-N	-1	0	145.114	-0.478	50	0	in-vitro	ABAARM
C[C@]1(C(=O)[O-])CCNC1=O	83267802	343617895	/nfs/dbraw/zinc/61/78/95/343617895.db2.gz	PCJXJSGAWIPHTM-LURJTMIESA-N	-1	0	143.142	-0.403	50	0		ABAARM
C[C@@]1(C(=O)[O-])CCNC1=O	83267803	343617909	/nfs/dbraw/zinc/61/79/09/343617909.db2.gz	PCJXJSGAWIPHTM-ZCFIWIBFSA-N	-1	0	143.142	-0.403	50	0		ABAARM
CC[C@@]1(C(=O)[O-])CCNC1=O	83268971	343618424	/nfs/dbraw/zinc/61/84/24/343618424.db2.gz	BZOZZHITPNLXLM-SSDOTTSWSA-N	-1	0	157.169	-0.013	50	0	in-vitro	ABAARM
C[C@H](O)Cn1cc(C(=O)[O-])ccc1=O	83677108	343623042	/nfs/dbraw/zinc/62/30/42/343623042.db2.gz	NXTWZQLWZRBDHA-LURJTMIESA-N	-1	0	197.190	-0.073	50	0		ABAARM
O=C([O-])c1[nH+]nc(O)cc1[O-]	84230214	343632670	/nfs/dbraw/zinc/63/26/70/343632670.db2.gz	XCNDXNJULVWJCE-UHFFFAOYSA-N	-1	0	156.097	-0.826	50	0		ABAARM
CN1C(=O)NC[C@H]1C(=O)[O-]	95629147	343684939	/nfs/dbraw/zinc/68/49/39/343684939.db2.gz	ZYYGFIXCFRITFC-VKHMYHEASA-N	-1	0	144.130	-0.905	50	0		ABAARM
C[C@](O)(C(=O)[O-])[C@@H]1CCOC1	86186847	343649706	/nfs/dbraw/zinc/64/97/06/343649706.db2.gz	GZKKBIVLRCOXRB-IYSWYEEDSA-N	-1	0	160.169	-0.142	50	0	in-vitro	ABAARM
O=C([O-])C1(N2CCOCC2)CC1	86686225	343653789	/nfs/dbraw/zinc/65/37/89/343653789.db2.gz	NPOZCQILIXHVKG-UHFFFAOYSA-N	-1	0	171.196	-0.064	50	0		ABAARM
Nc1cc(=O)[n-]n1-c1ccncn1	86829417	343655131	/nfs/dbraw/zinc/65/51/31/343655131.db2.gz	FBFGCDBILQWPKA-UHFFFAOYSA-N	-1	0	177.167	-0.462	50	0		ABAARM
CC(C)[C@@H](C(=O)[O-])N(C)N	88189705	343668680	/nfs/dbraw/zinc/66/86/80/343668680.db2.gz	LWPMHVFGUPHMDT-YFKPBYRVSA-N	-1	0	146.190	-0.099	50	0		ABAARM
CC(C)[C@H](C(=O)[O-])N(C)N	88189706	343668766	/nfs/dbraw/zinc/66/87/66/343668766.db2.gz	LWPMHVFGUPHMDT-RXMQYKEDSA-N	-1	0	146.190	-0.099	50	0		ABAARM
CN1C[C@@H](C(=O)[O-])N(C)C1=O	90397317	343674971	/nfs/dbraw/zinc/67/49/71/343674971.db2.gz	WWEBUHYSGAZECX-BYPYZUCNSA-N	-1	0	158.157	-0.563	50	0		ABAARM
C[C@H](CNC(N)=O)C(=O)[O-]	94437771	343678724	/nfs/dbraw/zinc/67/87/24/343678724.db2.gz	PHENTZNALBMCQD-GSVOUGTGSA-N	-1	0	146.146	-0.211	50	0	endogenous,in-man	ABAARM
CNC(=O)c1cc(C(=O)[O-])n(C)n1	95098573	343682370	/nfs/dbraw/zinc/68/23/70/343682370.db2.gz	JUYUMXYQWWBXPS-UHFFFAOYSA-N	-1	0	183.167	-0.522	50	0		ABAARM
CN1C[C@@H](CC(=O)[O-])N(C)C1=O	95471665	343683924	/nfs/dbraw/zinc/68/39/24/343683924.db2.gz	GHCSGWILBRTQKZ-RXMQYKEDSA-N	-1	0	172.184	-0.173	50	0		ABAARM
CN1C[C@H](CC(=O)[O-])N(C)C1=O	95471664	343683956	/nfs/dbraw/zinc/68/39/56/343683956.db2.gz	GHCSGWILBRTQKZ-YFKPBYRVSA-N	-1	0	172.184	-0.173	50	0		ABAARM
Cc1c(C(=O)[O-])cnc2nc(N)nn12	95629619	343684999	/nfs/dbraw/zinc/68/49/99/343684999.db2.gz	DSWFFSHPMDOUHN-UHFFFAOYSA-N	-1	0	193.166	-0.287	50	0		ABAARM
Nc1[n-]c2nc(C(=O)[O-])cc-2c(N)[nH+]1	95726831	343686105	/nfs/dbraw/zinc/68/61/05/343686105.db2.gz	RJNYOGGIYJLHFC-UHFFFAOYSA-N	-1	0	193.166	-0.180	50	0		ABAARM
O=C([O-])CCOC1COC1	98057383	343704770	/nfs/dbraw/zinc/70/47/70/343704770.db2.gz	QPDDGSXISIAXBY-UHFFFAOYSA-N	-1	0	146.142	-0.124	50	0	in-vitro	ABAARM
O=C([O-])COC1COC1	98057384	343704813	/nfs/dbraw/zinc/70/48/13/343704813.db2.gz	VJOOISXLQVEOTM-UHFFFAOYSA-N	-1	0	132.115	-0.514	50	0		ABAARM
Cc1[nH][nH]c(=O)c1CCC(=O)[O-]	100002188	343707965	/nfs/dbraw/zinc/70/79/65/343707965.db2.gz	QXCDEFDXIXQKDJ-YFKPBYRVSA-N	-1	0	170.168	-0.027	50	0	in-vitro	ABAARM
Cc1cc(=O)n(C(N)=S)[n-]1	100007276	343708265	/nfs/dbraw/zinc/70/82/65/343708265.db2.gz	VWTYVHKMUKFWST-UHFFFAOYSA-N	-1	0	157.198	-0.162	50	0		ABAARM
Cc1cc(=O)n2nc[n-]c2n1	100018464	343708790	/nfs/dbraw/zinc/70/87/90/343708790.db2.gz	INVVMIXYILXINW-UHFFFAOYSA-N	-1	0	150.141	-0.274	50	0		ABAARM
Cc1[nH][nH]c(=O)c1CC(=O)[O-]	100262555	343714227	/nfs/dbraw/zinc/71/42/27/343714227.db2.gz	NFGYDEGDXANEHY-BYPYZUCNSA-N	-1	0	156.141	-0.417	50	0		ABAARM
Cc1[nH][nH]c(=O)c1CC(=O)[O-]	100262551	343714280	/nfs/dbraw/zinc/71/42/80/343714280.db2.gz	NFGYDEGDXANEHY-SCSAIBSYSA-N	-1	0	156.141	-0.417	50	0		ABAARM
Cc1cc(=O)n(C(N)=S)[n-]1	100380108	343716155	/nfs/dbraw/zinc/71/61/55/343716155.db2.gz	YPJUDYOKJACMBE-UHFFFAOYSA-N	-1	0	157.198	-0.423	50	0		ABAARM
CCC(=O)c1c([O-])[nH]c(=O)n(C)c1=O	100667760	343719686	/nfs/dbraw/zinc/71/96/86/343719686.db2.gz	IGODOBOMXHPYLN-UHFFFAOYSA-N	-1	0	198.178	-0.628	50	0		ABAARM
CC([O-])=C1C(=O)N(C)C(=O)N(C)C1=O	100737597	343720029	/nfs/dbraw/zinc/72/00/29/343720029.db2.gz	MCWKSAHUBUJTJP-UHFFFAOYSA-N	-1	0	198.178	-0.131	50	0		ABAARM
CCCC(=O)C1C(=O)NC(=O)N=C1[O-]	100745564	343720394	/nfs/dbraw/zinc/72/03/94/343720394.db2.gz	IFQGVFRGDUUPOL-UHFFFAOYSA-N	-1	0	198.178	-0.662	50	0		ABAARM
CN1C(=O)NC[C@@H]1C(=O)[O-]	104704775	343735218	/nfs/dbraw/zinc/73/52/18/343735218.db2.gz	ZYYGFIXCFRITFC-GSVOUGTGSA-N	-1	0	144.130	-0.905	50	0		ABAARM
O=C([O-])C1CS(=O)C1	104706613	343735347	/nfs/dbraw/zinc/73/53/47/343735347.db2.gz	BAPWHRLTLDYYSF-UHFFFAOYSA-N	-1	0	134.156	-0.551	50	0		ABAARM
O=C([O-])[C@H]1[C@@H]2OCCO[C@@H]21	104710288	343735802	/nfs/dbraw/zinc/73/58/02/343735802.db2.gz	GVCULNSDAKKDQD-ZGQXEFDQSA-N	-1	0	144.126	-0.515	50	0		ABAARM
CCc1c([O-])[nH]c2nncn2c1=O	105144897	343736206	/nfs/dbraw/zinc/73/62/06/343736206.db2.gz	WTGOORAKKPTFKX-UHFFFAOYSA-N	-1	0	180.167	-0.314	50	0		ABAARM
CN1CCn2cnc(C(=O)[O-])c2C1=O	105122714	343736233	/nfs/dbraw/zinc/73/62/33/343736233.db2.gz	OFLRXNFWKLSQIC-UHFFFAOYSA-N	-1	0	195.178	-0.333	50	0		ABAARM
CCn1cnc(C(=O)[O-])n1	107115668	343739972	/nfs/dbraw/zinc/73/99/72/343739972.db2.gz	OFTDEPNAXOCIEU-UHFFFAOYSA-N	-1	0	141.130	-0.004	50	0		ABAARM
Cc1nnc2n1C[C@H](C(=O)[O-])C2	107121096	343741477	/nfs/dbraw/zinc/74/14/77/343741477.db2.gz	WSBNGLBDNJHESB-RXMQYKEDSA-N	-1	0	167.168	-0.157	50	0		ABAARM
Cc1nnc2n1C[C@@H](C(=O)[O-])C2	107121099	343741577	/nfs/dbraw/zinc/74/15/77/343741577.db2.gz	WSBNGLBDNJHESB-YFKPBYRVSA-N	-1	0	167.168	-0.157	50	0		ABAARM
O=C([O-])c1ncn2c1C(=O)NCC2	110066329	343753271	/nfs/dbraw/zinc/75/32/71/343753271.db2.gz	MXSAZOUHWXWQEK-UHFFFAOYSA-N	-1	0	181.151	-0.675	50	0		ABAARM
Cn1ncc(C(=O)[O-])cc1=O	113274243	343758188	/nfs/dbraw/zinc/75/81/88/343758188.db2.gz	SGPJKIXGNKEFGJ-UHFFFAOYSA-N	-1	0	154.125	-0.522	50	0		ABAARM
Cn1nncc1C(F)(F)C(=O)[O-]	128734290	343836789	/nfs/dbraw/zinc/83/67/89/343836789.db2.gz	LVEZYYQPWVPGRE-UHFFFAOYSA-N	-1	0	177.110	-0.009	50	0		ABAARM
Cc1cc(=O)n(CCO)[n-]1	137737380	343986932	/nfs/dbraw/zinc/98/69/32/343986932.db2.gz	FUUXBCUQTIPCEW-UHFFFAOYSA-N	-1	0	142.158	-0.523	50	0		ABAARM
O=[S@@]([O-])c1c[nH]cn1	139725009	343996216	/nfs/dbraw/zinc/99/62/16/343996216.db2.gz	PCOQDJGGEMYRLW-UHFFFAOYSA-N	-1	0	132.144	-0.010	50	0		ABAARM
O=[S@@]([O-])c1cn[nH]c1	139725168	343996457	/nfs/dbraw/zinc/99/64/57/343996457.db2.gz	ATCOZEZEEYPQAB-UHFFFAOYSA-N	-1	0	132.144	-0.010	50	0		ABAARM
C[C@H]1CC(=O)N[C@@H](C(=O)[O-])C1	146135953	344038739	/nfs/dbraw/zinc/03/87/39/344038739.db2.gz	OZWUPGBEUVJVEN-RFZPGFLSSA-N	-1	0	157.169	-0.014	50	0		ABAARM
C[C@H](C(=O)[O-])[C@H]1CCC(=O)N1	146588304	344041377	/nfs/dbraw/zinc/04/13/77/344041377.db2.gz	JLIAUXQHFQGOGT-CRCLSJGQSA-N	-1	0	157.169	-0.014	50	0		ABAARM
C[C@@H](C(=O)[O-])[C@H]1CCC(=O)N1	146588498	344041447	/nfs/dbraw/zinc/04/14/47/344041447.db2.gz	JLIAUXQHFQGOGT-RFZPGFLSSA-N	-1	0	157.169	-0.014	50	0		ABAARM
C[C@H](C(=O)[O-])[C@@H]1CCC(=O)N1	146587914	344041713	/nfs/dbraw/zinc/04/17/13/344041713.db2.gz	JLIAUXQHFQGOGT-WHFBIAKZSA-N	-1	0	157.169	-0.014	50	0		ABAARM
C[C@@H](C(=O)[O-])[C@@H]1CCC(=O)N1	146588117	344041718	/nfs/dbraw/zinc/04/17/18/344041718.db2.gz	JLIAUXQHFQGOGT-UHNVWZDZSA-N	-1	0	157.169	-0.014	50	0		ABAARM
CNC(=O)c1nccnc1C(=O)[O-]	148283040	344052288	/nfs/dbraw/zinc/05/22/88/344052288.db2.gz	CIOYEZHRGBPXNC-UHFFFAOYSA-N	-1	0	181.151	-0.466	50	0		ABAARM
CO[C@@]1(C(=O)[O-])CCS(=O)(=O)C1	160621563	344171973	/nfs/dbraw/zinc/17/19/73/344171973.db2.gz	UYGUSLSSJSXRSL-LURJTMIESA-N	-1	0	194.208	-0.725	50	0		ABAARM
CO[C@]1(C(=O)[O-])CCS(=O)(=O)C1	160621424	344172048	/nfs/dbraw/zinc/17/20/48/344172048.db2.gz	UYGUSLSSJSXRSL-ZCFIWIBFSA-N	-1	0	194.208	-0.725	50	0		ABAARM
COCCOCC[P@@](=O)([O-])O	165197010	344259934	/nfs/dbraw/zinc/25/99/34/344259934.db2.gz	PCGVEHCDYPVDET-UHFFFAOYSA-N	-1	0	184.128	-0.173	50	0		ABAARM
O=NN(O)N1CCC[C@H]1C(=O)[O-]	207532017	344376010	/nfs/dbraw/zinc/37/60/10/344376010.db2.gz	IKQCYFPBZQFMMN-BYPYZUCNSA-O	-1	0	176.152	-0.877	50	0	in-vitro	ABAARM
CS(=O)(=O)N1CC[C@H]1C(=O)[O-]	211565753	344378309	/nfs/dbraw/zinc/37/83/09/344378309.db2.gz	HCJBRRQJOBSBBR-BYPYZUCNSA-N	-1	0	179.197	-0.895	50	0		ABAARM
CS(=O)(=O)N1CC[C@@H]1C(=O)[O-]	211565683	344378335	/nfs/dbraw/zinc/37/83/35/344378335.db2.gz	HCJBRRQJOBSBBR-SCSAIBSYSA-N	-1	0	179.197	-0.895	50	0		ABAARM
Nc1nc2ncnn2cc1C(=O)[O-]	211735994	344378673	/nfs/dbraw/zinc/37/86/73/344378673.db2.gz	GYRUDVHIKRRINM-UHFFFAOYSA-N	-1	0	179.139	-0.595	50	0		ABAARM
CC(=O)N1CC(OCC(=O)[O-])C1	211997778	344379603	/nfs/dbraw/zinc/37/96/03/344379603.db2.gz	CDSKFICLVMNVMI-UHFFFAOYSA-N	-1	0	173.168	-0.682	50	0	in-vitro	ABAARM
O=C([O-])[C@@]1(F)CCS(=O)(=O)C1	214292758	344382321	/nfs/dbraw/zinc/38/23/21/344382321.db2.gz	PNGVBYRYXMAKKG-RXMQYKEDSA-N	-1	0	182.172	-0.402	50	0		ABAARM
O=C([O-])[C@]1(F)CCS(=O)(=O)C1	214292700	344382357	/nfs/dbraw/zinc/38/23/57/344382357.db2.gz	PNGVBYRYXMAKKG-YFKPBYRVSA-N	-1	0	182.172	-0.402	50	0		ABAARM
[O-]c1cnn(CCN2CCOCC2)c1	222179416	344449968	/nfs/dbraw/zinc/44/99/68/344449968.db2.gz	IXUUZONGLHRBQE-UHFFFAOYSA-N	-1	0	197.238	-0.079	50	0		ABAARM
Cc1nn(CC(=O)[O-])cc1N	223249049	344458871	/nfs/dbraw/zinc/45/88/71/344458871.db2.gz	VYGDYOPXQZSPLF-UHFFFAOYSA-N	-1	0	155.157	-0.142	50	0		ABAARM
Cn1cnc(C(=O)[O-])cc1=O	224363104	344467802	/nfs/dbraw/zinc/46/78/02/344467802.db2.gz	ONYSYALUMOGBKJ-UHFFFAOYSA-N	-1	0	154.125	-0.522	50	0		ABAARM
C[C@]1(CC(=O)[O-])CCS(=O)(=O)N1	225441806	344481797	/nfs/dbraw/zinc/48/17/97/344481797.db2.gz	BIIUEWXUNUAMHE-ZCFIWIBFSA-N	-1	0	193.224	-0.457	50	0		ABAARM
C[C@@]1(CC(=O)[O-])CCS(=O)(=O)N1	225441837	344481940	/nfs/dbraw/zinc/48/19/40/344481940.db2.gz	BIIUEWXUNUAMHE-LURJTMIESA-N	-1	0	193.224	-0.457	50	0		ABAARM
C[C@H]1CNC(=O)[C@H](C(=O)[O-])C1	238468327	344808062	/nfs/dbraw/zinc/80/80/62/344808062.db2.gz	ZGOIULMLGDHBPV-RFZPGFLSSA-N	-1	0	157.169	-0.157	50	0		ABAARM
C[C@H]1CNC(=O)[C@@H](C(=O)[O-])C1	238468100	344808123	/nfs/dbraw/zinc/80/81/23/344808123.db2.gz	ZGOIULMLGDHBPV-UHNVWZDZSA-N	-1	0	157.169	-0.157	50	0		ABAARM
CN(C)S(=O)(=O)n1[n-]ccc1=O	261493569	344956234	/nfs/dbraw/zinc/95/62/34/344956234.db2.gz	DTYZDXRWULJHLQ-UHFFFAOYSA-N	-1	0	191.212	-0.757	50	0		ABAARM
CN1[C@H](C(N)=O)CC[C@@H]1C(=O)[O-]	306453695	345313686	/nfs/dbraw/zinc/31/36/86/345313686.db2.gz	YFCZYOCQNRXIGT-CRCLSJGQSA-N	-1	0	172.184	-0.981	50	0		ABAARM
CN1CC[C@H](C(=O)[O-])S1(=O)=O	306714605	345566680	/nfs/dbraw/zinc/56/66/80/345566680.db2.gz	FHUFIMQTQRKPRH-SCSAIBSYSA-N	-1	0	179.197	-0.895	50	0		ABAARM
CN1CC[C@@H](C(=O)[O-])S1(=O)=O	306714604	345566840	/nfs/dbraw/zinc/56/68/40/345566840.db2.gz	FHUFIMQTQRKPRH-BYPYZUCNSA-N	-1	0	179.197	-0.895	50	0		ABAARM
Cn1cc(C(=O)[O-])ncc1=O	307161244	345853514	/nfs/dbraw/zinc/85/35/14/345853514.db2.gz	FVZNDMILWBKFCS-UHFFFAOYSA-N	-1	0	154.125	-0.522	50	0		ABAARM
O=C([O-])CN1CCCC[C@H](O)C1=O	307339345	345981125	/nfs/dbraw/zinc/98/11/25/345981125.db2.gz	HZWHOXKTCSOLBB-LURJTMIESA-N	-1	0	187.195	-0.556	50	0	in-vitro	ABAARM
O=C([O-])CN1CCCC[C@@H](O)C1=O	307339348	345981417	/nfs/dbraw/zinc/98/14/17/345981417.db2.gz	HZWHOXKTCSOLBB-ZCFIWIBFSA-N	-1	0	187.195	-0.556	50	0	in-vitro	ABAARM
O=C([O-])C1(n2cnnn2)CC1	390822141	346573287	/nfs/dbraw/zinc/57/32/87/346573287.db2.gz	KJWYPPMAEGLPIL-UHFFFAOYSA-N	-1	0	154.129	-0.753	50	0		ABAARM
O=C1C[C@H]2C[C@@H](C(=O)[O-])[C@@H]1O2	426357403	346709079	/nfs/dbraw/zinc/70/90/79/346709079.db2.gz	QRADTXZVQNFLSA-KODRXGBYSA-N	-1	0	156.137	-0.183	50	0		ABAARM
COc1nc(C(=O)[O-])nn1C	604400430	346962706	/nfs/dbraw/zinc/96/27/06/346962706.db2.gz	ZXEBHGNFGBAZIG-UHFFFAOYSA-N	-1	0	157.129	-0.478	50	0		ABAARM
O=C([O-])[C@@H]1CC2(CC2)C(=O)N1	606303165	346979021	/nfs/dbraw/zinc/97/90/21/346979021.db2.gz	LFYFIPUSMXSACI-BYPYZUCNSA-N	-1	0	155.153	-0.260	50	0		ABAARM
C[C@@]1(CCC(=O)[O-])NC(=O)NC1=O	1681739	351293705	/nfs/dbraw/zinc/29/37/05/351293705.db2.gz	IJLYHEHUVLPNNI-ZETCQYMHSA-N	-1	0	186.167	-0.551	50	0	in-vitro	ABAARM
O=c1cc(CO)oc(CO)c1O	129368	351270734	/nfs/dbraw/zinc/27/07/34/351270734.db2.gz	YZUXYQQFVNGYCA-UHFFFAOYSA-N	-1	0	172.136	-0.670	50	0		ABAARM
O=c1nc2[nH]ccnc-2c(=O)[n-]1	155664	351271656	/nfs/dbraw/zinc/27/16/56/351271656.db2.gz	UYEUUXMDVNYCAM-UHFFFAOYSA-N	-1	0	164.124	-0.581	50	0	endogenous,in-vitro	ABAARM
CC(C)(NC(N)=O)C(=O)[O-]	402803	351279006	/nfs/dbraw/zinc/27/90/06/351279006.db2.gz	FMXWPTBQTITILA-UHFFFAOYSA-N	-1	0	146.146	-0.482	50	0		ABAARM
C[C@@H]1C(=O)OC[C@@H]1C(=O)[O-]	407942	351279815	/nfs/dbraw/zinc/27/98/15/351279815.db2.gz	WXUISPWOIMGQAO-IMJSIDKUSA-N	-1	0	144.126	-0.120	50	0	in-vitro	ABAARM
C[C@@H]1C(=O)OC[C@H]1C(=O)[O-]	407944	351280444	/nfs/dbraw/zinc/28/04/44/351280444.db2.gz	WXUISPWOIMGQAO-IUYQGCFVSA-N	-1	0	144.126	-0.120	50	0	in-vitro	ABAARM
O=c1nc2nc[nH]cc-2c(=O)[n-]1	525630	351280828	/nfs/dbraw/zinc/28/08/28/351280828.db2.gz	DWFPZDNYWVYUMK-UHFFFAOYSA-N	-1	0	164.124	-0.581	50	0	biogenic	ABAARM
CC(C)(CO)[C@@H](O)C(=O)[O-]	895282	351281955	/nfs/dbraw/zinc/28/19/55/351281955.db2.gz	OTOIIPJYVQJATP-BYPYZUCNSA-N	-1	0	148.158	-0.550	50	0	in-vivo,metabolite	ABAARM
C[C@@](O)(CCO)CC(=O)[O-]	895221	351282349	/nfs/dbraw/zinc/28/23/49/351282349.db2.gz	KJTLQQUUPVSXIM-ZCFIWIBFSA-N	-1	0	148.158	-0.406	50	0	endogenous,in-man	ABAARM
CC(C)(O)[C@H](O)C(=O)[O-]	901904	351283060	/nfs/dbraw/zinc/28/30/60/351283060.db2.gz	JTEYKUFKXGDTEU-GSVOUGTGSA-N	-1	0	134.131	-0.797	50	0	in-vitro	ABAARM
CC(C)(O)[C@@H](O)C(=O)[O-]	901906	351283415	/nfs/dbraw/zinc/28/34/15/351283415.db2.gz	JTEYKUFKXGDTEU-VKHMYHEASA-N	-1	0	134.131	-0.797	50	0	endogenous,in-man	ABAARM
C[C@@H]1C[C@@H](C(=O)[O-])NC(=S)N1	1456650	351285320	/nfs/dbraw/zinc/28/53/20/351285320.db2.gz	GCRRQALGTLXDHL-DMTCNVIQSA-N	-1	0	174.225	-0.304	50	0	in-vitro	ABAARM
CC(C)C1C(=O)NC(=O)N=C1[O-]	1471009	351286085	/nfs/dbraw/zinc/28/60/85/351286085.db2.gz	GFPIGNBQTXNNAG-UHFFFAOYSA-N	-1	0	170.168	-0.375	50	0		ABAARM
CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-]	1529368	351286155	/nfs/dbraw/zinc/28/61/55/351286155.db2.gz	DKEXFJVMVGETOO-LURJTMIESA-N	-1	0	188.227	-0.439	50	0	endogenous,in-man	ABAARM
CC(C)C1C(=O)NC(=S)N=C1[O-]	1471012	351286306	/nfs/dbraw/zinc/28/63/06/351286306.db2.gz	QWVRNSPNBZGMRZ-UHFFFAOYSA-N	-1	0	186.236	-0.211	50	0	in-vitro	ABAARM
O=S(=O)([O-])CCN1CCOCC1	1583444	351288236	/nfs/dbraw/zinc/28/82/36/351288236.db2.gz	SXGZJKUKBWWHRA-UHFFFAOYSA-N	-1	0	195.240	-0.794	50	0	in-vivo	ABAARM
[O-]c1cccn2nnnc12	1597527	351288863	/nfs/dbraw/zinc/28/88/63/351288863.db2.gz	NPYQESFGEYMDLQ-UHFFFAOYSA-N	-1	0	136.114	-0.170	50	0		ABAARM
C[C@@]([NH3+])(CC(=O)[O-])C(=O)[O-]	1655433	351291314	/nfs/dbraw/zinc/29/13/14/351291314.db2.gz	CWAYDJFPMMUKOI-RXMQYKEDSA-N	-1	0	147.130	-0.737	50	0	in-vitro	ABAARM
CC(C)(O)C(=O)[O-]	1673419	351293368	/nfs/dbraw/zinc/29/33/68/351293368.db2.gz	BWLBGMIXKSTLSX-UHFFFAOYSA-N	-1	0	104.105	-0.158	50	0	endogenous,in-man	ABAARM
C[C@@]([NH3+])(CCC(=O)[O-])C(=O)[O-]	1700280	351296217	/nfs/dbraw/zinc/29/62/17/351296217.db2.gz	QHSCIWIRXWFIGH-ZCFIWIBFSA-N	-1	0	161.157	-0.347	50	0	in-vitro	ABAARM
O=S(=O)([O-])c1cc[n+]([O-])cc1	1680679	351294056	/nfs/dbraw/zinc/29/40/56/351294056.db2.gz	STAMZLLSEWUSJC-UHFFFAOYSA-N	-1	0	175.165	-0.433	50	0		ABAARM
CC(C)(O)S(=O)(=O)[O-]	1683659	351294172	/nfs/dbraw/zinc/29/41/72/351294172.db2.gz	WCBWZBSYSCYPTM-UHFFFAOYSA-N	-1	0	140.160	-0.397	50	0	in-vitro	ABAARM
CC(C)([NH3+])P(=O)([O-])[O-]	1720858	351297761	/nfs/dbraw/zinc/29/77/61/351297761.db2.gz	DYGRPJWAYXRMQZ-UHFFFAOYSA-N	-1	0	139.091	-0.141	50	0		ABAARM
O=S(=O)([O-])CCCO	1736719	351298793	/nfs/dbraw/zinc/29/87/93/351298793.db2.gz	WQPMYSHJKXVTME-UHFFFAOYSA-N	-1	0	140.160	-0.743	50	0	in-vitro	ABAARM
C[C@@H](ON)C(=O)[O-]	1841021	351300404	/nfs/dbraw/zinc/30/04/04/351300404.db2.gz	AHIBSEICBQMMDB-UWTATZPHSA-N	-1	0	105.093	-0.650	50	0	in-vitro	ABAARM
C[C@@]([NH3+])(CC[P@@](=O)([O-])O)C(=O)[O-]	2139818	351303929	/nfs/dbraw/zinc/30/39/29/351303929.db2.gz	HONKEGXLWUDTCF-RXMQYKEDSA-N	-1	0	197.127	-0.644	50	0	biogenic,in-vitro	ABAARM
CCS(=O)(=O)CC[C@@H]([NH3+])C(=O)[O-]	2168284	351304273	/nfs/dbraw/zinc/30/42/73/351304273.db2.gz	JUPFRFWQYLQKPU-RXMQYKEDSA-N	-1	0	195.240	-0.777	50	0	in-vitro	ABAARM
CC(C)C[C@H]([NH3+])C(=O)NCC(=O)[O-]	2164045	351304290	/nfs/dbraw/zinc/30/42/90/351304290.db2.gz	LESXFEZIFXFIQR-LURJTMIESA-N	-1	0	188.227	-0.439	50	0	endogenous,in-man	ABAARM
CCS(=O)(=O)CC[C@H]([NH3+])C(=O)[O-]	2168283	351304529	/nfs/dbraw/zinc/30/45/29/351304529.db2.gz	JUPFRFWQYLQKPU-YFKPBYRVSA-N	-1	0	195.240	-0.777	50	0	in-vitro	ABAARM
O=c1[n-]c(=O)c(F)n[nH]1	2272459	351305259	/nfs/dbraw/zinc/30/52/59/351305259.db2.gz	BWPCMZQPSKDAQH-UHFFFAOYSA-N	-1	0	131.066	-0.990	50	0		ABAARM
CC(C)(O)[C@@H](C(=O)[O-])S(C)(=O)=O	2453578	351307086	/nfs/dbraw/zinc/30/70/86/351307086.db2.gz	IILKCOLPQCSYAQ-SCSAIBSYSA-N	-1	0	196.224	-0.745	50	0		ABAARM
CC(C)(O)[C@H](C(=O)[O-])S(C)(=O)=O	2453579	351307135	/nfs/dbraw/zinc/30/71/35/351307135.db2.gz	IILKCOLPQCSYAQ-BYPYZUCNSA-N	-1	0	196.224	-0.745	50	0		ABAARM
[NH3+]C[P@@](=O)([O-])CCC(=O)[O-]	3115754	351317291	/nfs/dbraw/zinc/31/72/91/351317291.db2.gz	JZVXNEXQVQDGOS-UHFFFAOYSA-N	-1	0	167.101	-0.352	50	0		ABAARM
CC(C)CN1C(=O)[N-]C(=O)C1=O	3282602	351318073	/nfs/dbraw/zinc/31/80/73/351318073.db2.gz	IPVNATUOTSZSAT-UHFFFAOYSA-N	-1	0	170.168	-0.279	50	0	in-vitro	ABAARM
CC(C)(CO)[C@H](O)C(=O)[O-]	3870050	351321610	/nfs/dbraw/zinc/32/16/10/351321610.db2.gz	OTOIIPJYVQJATP-SCSAIBSYSA-N	-1	0	148.158	-0.550	50	0	in-vitro,metabolite	ABAARM
CCS(=O)(=O)[O-]	3861350	351321666	/nfs/dbraw/zinc/32/16/66/351321666.db2.gz	CCIVGXIOQKPBKL-UHFFFAOYSA-N	-1	0	110.134	-0.106	50	0	in-vivo	ABAARM
O=c1[n-][nH]c(=S)c(=O)[nH]1	3954265	351323374	/nfs/dbraw/zinc/32/33/74/351323374.db2.gz	FCVAHFBERPXWKI-UHFFFAOYSA-N	-1	0	145.143	-0.467	50	0	in-vitro	ABAARM
O=c1cc([O-])[n-]c2cccc[n+]12	4130792	351324727	/nfs/dbraw/zinc/32/47/27/351324727.db2.gz	KZOQXRKOVVXRFC-UHFFFAOYSA-O	-1	0	163.156	-0.181	50	0		ABAARM
C[C@@H]1COC(=O)[C@H]1C(=O)[O-]	4181816	351324752	/nfs/dbraw/zinc/32/47/52/351324752.db2.gz	IQEBRENRSCYIIR-QWWZWVQMSA-N	-1	0	144.126	-0.120	50	0		ABAARM
O=P([O-])([O-])c1ncccn1	4105119	351324884	/nfs/dbraw/zinc/32/48/84/351324884.db2.gz	NPEFFXOKPYJLTF-UHFFFAOYSA-N	-1	0	160.069	-0.720	50	0		ABAARM
C[C@@H]1COC(=O)[C@@H]1C(=O)[O-]	4181814	351325198	/nfs/dbraw/zinc/32/51/98/351325198.db2.gz	IQEBRENRSCYIIR-DMTCNVIQSA-N	-1	0	144.126	-0.120	50	0		ABAARM
CC(C)CNC(=O)C(=O)[O-]	4312754	351327763	/nfs/dbraw/zinc/32/77/63/351327763.db2.gz	KTICXCJIBMTSRP-UHFFFAOYSA-N	-1	0	145.158	-0.157	50	0	in-vitro	ABAARM
COC(=O)c1[nH]cnc1C(=O)[O-]	4529906	351330144	/nfs/dbraw/zinc/33/01/44/351330144.db2.gz	IXYRNOVMYKGRAI-UHFFFAOYSA-N	-1	0	170.124	-0.106	50	0		ABAARM
O=P([O-])(CO)CO	4578892	351330900	/nfs/dbraw/zinc/33/09/00/351330900.db2.gz	INZLXIUOICFWDW-UHFFFAOYSA-N	-1	0	126.048	-0.844	50	0		ABAARM
C[C@H]1CC(=O)N[C@H]1C(=O)[O-]	4897357	351335637	/nfs/dbraw/zinc/33/56/37/351335637.db2.gz	HPCPEJXLESDEDM-WVZVXSGGSA-N	-1	0	143.142	-0.404	50	0		ABAARM
S=C1NCCO1	5190638	351340882	/nfs/dbraw/zinc/34/08/82/351340882.db2.gz	UMURLIQHQSKULR-UHFFFAOYSA-N	-1	0	103.146	-0.109	50	0	biogenic,in-vitro	ABAARM
O=P([O-])([O-])c1ccccn1	5338762	351341634	/nfs/dbraw/zinc/34/16/34/351341634.db2.gz	YUDVSLYWECYFMN-UHFFFAOYSA-N	-1	0	159.081	-0.115	50	0		ABAARM
O=[P@@]([O-])(O)CN1CCOCC1	5382632	351343657	/nfs/dbraw/zinc/34/36/57/351343657.db2.gz	TUGMVGKTLNQWJN-UHFFFAOYSA-N	-1	0	181.128	-0.546	50	0		ABAARM
O=c1cnnc(NC[C@@H]2CCCO2)[n-]1	5594717	351345485	/nfs/dbraw/zinc/34/54/85/351345485.db2.gz	FYCJRFWMMUCNSL-LURJTMIESA-N	-1	0	196.210	-0.244	50	0		ABAARM
O=c1cnnc(NC[C@H]2CCCO2)[n-]1	5594718	351345636	/nfs/dbraw/zinc/34/56/36/351345636.db2.gz	FYCJRFWMMUCNSL-ZCFIWIBFSA-N	-1	0	196.210	-0.244	50	0		ABAARM
O=S(=O)([O-])c1nc[nH]n1	5553207	351345727	/nfs/dbraw/zinc/34/57/27/351345727.db2.gz	OWYWZFDZZRRXCR-UHFFFAOYSA-N	-1	0	149.131	-0.949	50	0	in-vitro	ABAARM
C[C@@H](OC=O)C(=O)[O-]	6442660	351351170	/nfs/dbraw/zinc/35/11/70/351351170.db2.gz	SMNIQIAQJNNYPC-GSVOUGTGSA-N	-1	0	118.088	-0.368	50	0		ABAARM
O=S(=O)([O-])[C@H](O)c1cccnc1	6500229	351352138	/nfs/dbraw/zinc/35/21/38/351352138.db2.gz	FPOVRMNPSROFGX-LURJTMIESA-N	-1	0	189.192	-0.040	50	0		ABAARM
O=S(=O)([O-])[C@H](O)c1ccccn1	6500276	351352235	/nfs/dbraw/zinc/35/22/35/351352235.db2.gz	NXUYDMFMNBZBMY-LURJTMIESA-N	-1	0	189.192	-0.040	50	0		ABAARM
O=S(=O)([O-])[C@@H](O)c1ccncc1	6500275	351352632	/nfs/dbraw/zinc/35/26/32/351352632.db2.gz	LQGYKYJLWSWUAR-ZCFIWIBFSA-N	-1	0	189.192	-0.040	50	0		ABAARM
[NH3+]CCCC(C(=O)[O-])C(=O)[O-]	6854834	351354001	/nfs/dbraw/zinc/35/40/01/351354001.db2.gz	RENPTINIWHSECZ-UHFFFAOYSA-N	-1	0	161.157	-0.489	50	0		ABAARM
CCS(=O)(=O)c1nnc(N)[n-]1	8015624	351355272	/nfs/dbraw/zinc/35/52/72/351355272.db2.gz	XEQIFQYCESPDQI-UHFFFAOYSA-N	-1	0	176.201	-0.820	50	0		ABAARM
O=S([O-])CO	8214674	351355510	/nfs/dbraw/zinc/35/55/10/351355510.db2.gz	SBGKURINHGJRFN-UHFFFAOYSA-N	-1	0	96.107	-0.842	50	0	in-man	ABAARM
O=c1[n-]cncc1F	8652435	351356420	/nfs/dbraw/zinc/35/64/20/351356420.db2.gz	NBAHQCCWEKHGTD-UHFFFAOYSA-N	-1	0	114.079	-0.091	50	0		ABAARM
O=c1[n-]cnn(-c2ccccn2)c1=O	9596201	351359952	/nfs/dbraw/zinc/35/99/52/351359952.db2.gz	YVNQVISOTXMYIR-UHFFFAOYSA-N	-1	0	190.162	-0.684	50	0		ABAARM
CCS(=O)(=O)N[C@@H](C)C(=O)[O-]	11888985	351361905	/nfs/dbraw/zinc/36/19/05/351361905.db2.gz	GAUFCGISNUXEDT-BYPYZUCNSA-N	-1	0	181.213	-0.601	50	0		ABAARM
CCS(=O)(=O)NCCC(=O)[O-]	11891726	351361957	/nfs/dbraw/zinc/36/19/57/351361957.db2.gz	RACHROYYHSGGAW-UHFFFAOYSA-N	-1	0	181.213	-0.600	50	0	in-vitro	ABAARM
CCS(=O)(=O)NCCCC(=O)[O-]	11891962	351361963	/nfs/dbraw/zinc/36/19/63/351361963.db2.gz	VXYFGOQKBVAOAA-UHFFFAOYSA-N	-1	0	195.240	-0.210	50	0		ABAARM
CCS(=O)(=O)NCC(=O)[O-]	11888649	351362057	/nfs/dbraw/zinc/36/20/57/351362057.db2.gz	BIMGNSFDPAFWTK-UHFFFAOYSA-N	-1	0	167.186	-0.990	50	0	in-vitro	ABAARM
CC(C)C(=O)NCC(=O)[O-]	11888589	351362270	/nfs/dbraw/zinc/36/22/70/351362270.db2.gz	DCICDMMXFIELDF-UHFFFAOYSA-N	-1	0	145.158	-0.157	50	0	endogenous,in-man	ABAARM
O=c1[nH]c2nc[nH]c(=O)c2nc1[O-]	12660340	351366396	/nfs/dbraw/zinc/36/63/96/351366396.db2.gz	HMMIQMIGJAIOAZ-UHFFFAOYSA-N	-1	0	180.123	-0.876	50	0	biogenic	ABAARM
C[C@@H]1Nc2[nH]c(N)nc(=O)c2N[C@@H]1C	13508943	351369070	/nfs/dbraw/zinc/36/90/70/351369070.db2.gz	ARHXUJTYUBUXBB-DMTCNVIQSA-N	-1	0	195.226	-0.034	50	0	in-vitro	ABAARM
Cc1c([O-])[nH]c(=O)[nH]c1=O	13542944	351369483	/nfs/dbraw/zinc/36/94/83/351369483.db2.gz	GOMAEJQBTWAPAN-UHFFFAOYSA-N	-1	0	142.114	-0.171	50	0	in-vitro	ABAARM
C[C@@H]1C[C@@]([NH3+])(C(=O)[O-])[C@@H]2[C@@H](C(=O)[O-])[C@@H]21	13644423	351370843	/nfs/dbraw/zinc/37/08/43/351370843.db2.gz	BQVZICWQBFTOJX-QNDZYWSYSA-N	-1	0	199.206	-0.245	50	0	in-vitro	ABAARM
O=c1cc[n-]nc1	14982997	351375441	/nfs/dbraw/zinc/37/54/41/351375441.db2.gz	VHVUTJZQFZBIRR-UHFFFAOYSA-N	-1	0	96.089	-0.230	50	0	in-vitro	ABAARM
O=c1cn[n-]c(O)c1	17063634	351382788	/nfs/dbraw/zinc/38/27/88/351382788.db2.gz	OTOJGQWOSFQJAH-UHFFFAOYSA-N	-1	0	112.088	-0.525	50	0		ABAARM
O=c1[n-]c(=O)c(Br)n[nH]1	18106308	351385130	/nfs/dbraw/zinc/38/51/30/351385130.db2.gz	VNTFEWXYAOATFA-UHFFFAOYSA-N	-1	0	191.972	-0.367	50	0	in-vitro	ABAARM
O=Cc1c([O-])nc[nH]c1=O	18203967	351385357	/nfs/dbraw/zinc/38/53/57/351385357.db2.gz	LJMXTWXGOCCHQO-UHFFFAOYSA-N	-1	0	140.098	-0.712	50	0	in-vitro	ABAARM
O=c1ccc(=O)[nH][n-]1	18181713	351385416	/nfs/dbraw/zinc/38/54/16/351385416.db2.gz	BGRDGMRNKXEXQD-UHFFFAOYSA-N	-1	0	112.088	-0.525	50	0	in-vitro	ABAARM
C[C@@](C[NH3+])(CC(=O)[O-])C(=O)[O-]	18682441	351386293	/nfs/dbraw/zinc/38/62/93/351386293.db2.gz	ICHQIDCUXZKMFA-LURJTMIESA-N	-1	0	161.157	-0.489	50	0	in-vitro	ABAARM
CCS(=O)(=O)[C@@H](C)C(=O)[O-]	19092834	351387301	/nfs/dbraw/zinc/38/73/01/351387301.db2.gz	XJHWXYSBAFKSCW-BYPYZUCNSA-N	-1	0	166.198	-0.106	50	0	in-vitro	ABAARM
CCS(=O)(=O)CC(=O)[O-]	19092487	351387793	/nfs/dbraw/zinc/38/77/93/351387793.db2.gz	XTKCDFOXCDJUGE-UHFFFAOYSA-N	-1	0	152.171	-0.494	50	0	in-vitro	ABAARM
CC[C@@H](C)NC(=O)C(=O)[O-]	19092237	351387927	/nfs/dbraw/zinc/38/79/27/351387927.db2.gz	VARKFMHUVKZOHE-SCSAIBSYSA-N	-1	0	145.158	-0.014	50	0	in-vitro	ABAARM
C[C@@H](OCCO)C(=O)[O-]	19870477	351396892	/nfs/dbraw/zinc/39/68/92/351396892.db2.gz	CNKWSDPXBSSSPJ-SCSAIBSYSA-N	-1	0	134.131	-0.532	50	0		ABAARM
CCOc1nc(N)cc(=O)[n-]1	20175437	351401321	/nfs/dbraw/zinc/40/13/21/351401321.db2.gz	JPPNHQZKAOUOCQ-UHFFFAOYSA-N	-1	0	155.157	-0.249	50	0		ABAARM
C[C@@H]1C[C@@H]1C(=O)NCC(=O)[O-]	20281650	351403603	/nfs/dbraw/zinc/40/36/03/351403603.db2.gz	VARNMFDSVDPUCG-UHNVWZDZSA-N	-1	0	157.169	-0.157	50	0		ABAARM
C[C@@H]1C[C@H]1C(=O)NCC(=O)[O-]	20281658	351404088	/nfs/dbraw/zinc/40/40/88/351404088.db2.gz	VARNMFDSVDPUCG-RFZPGFLSSA-N	-1	0	157.169	-0.157	50	0		ABAARM
C[C@@]1(C(=O)[O-])CCCNC1=O	20441352	351405073	/nfs/dbraw/zinc/40/50/73/351405073.db2.gz	ZHFYGKPIJJBFJH-SSDOTTSWSA-N	-1	0	157.169	-0.013	50	0	in-vitro	ABAARM
CC(C)C(=O)N[C@@H](CO)C(=O)[O-]	21968155	351408871	/nfs/dbraw/zinc/40/88/71/351408871.db2.gz	QSEFPFCSTSMYJB-YFKPBYRVSA-N	-1	0	175.184	-0.796	50	0	in-vitro	ABAARM
CC(C)(ON)C(=O)[O-]	21992471	351409569	/nfs/dbraw/zinc/40/95/69/351409569.db2.gz	LYSXGALUCNQSQO-UHFFFAOYSA-N	-1	0	119.120	-0.260	50	0	in-vitro	ABAARM
CCS(=O)(=O)N(C)CC(=O)[O-]	22151085	351412179	/nfs/dbraw/zinc/41/21/79/351412179.db2.gz	OLAMHKTVMOHSFJ-UHFFFAOYSA-N	-1	0	181.213	-0.648	50	0	in-vitro	ABAARM
CC(C)([C@@H]([NH3+])C(=O)[O-])S(=O)[O-]	34179816	351436731	/nfs/dbraw/zinc/43/67/31/351436731.db2.gz	SVIZNTHNFAOGAB-VKHMYHEASA-N	-1	0	181.213	-0.601	50	0	in-vitro	ABAARM
O=S(=O)([N-]CCO)C(F)(F)F	35610692	351451996	/nfs/dbraw/zinc/45/19/96/351451996.db2.gz	ALZPKDUBPSBRMK-UHFFFAOYSA-N	-1	0	193.146	-0.582	50	0	in-vitro	ABAARM
C[C@@]1(C(=O)[O-])CCC(=O)N1	39072811	351487625	/nfs/dbraw/zinc/48/76/25/351487625.db2.gz	OGAOOVOPBAWHDG-LURJTMIESA-N	-1	0	143.142	-0.260	50	0	biogenic,in-vitro	ABAARM
O=c1cn[n-]cc1O	39367826	351502185	/nfs/dbraw/zinc/50/21/85/351502185.db2.gz	PLYGYRGRWMDMDZ-UHFFFAOYSA-N	-1	0	112.088	-0.525	50	0	in-vitro	ABAARM
O=S(=O)([O-])c1c[nH]cn1	39414384	351502212	/nfs/dbraw/zinc/50/22/12/351502212.db2.gz	BONRIQWDXHCVOH-UHFFFAOYSA-N	-1	0	148.143	-0.344	50	0		ABAARM
O=c1cnnc2cc[n-]n12	39651378	351504363	/nfs/dbraw/zinc/50/43/63/351504363.db2.gz	UPGSRMQPAZRHBW-UHFFFAOYSA-N	-1	0	136.114	-0.170	50	0		ABAARM
O=Cc1c[nH]nc1C(=O)[O-]	42384355	351521486	/nfs/dbraw/zinc/52/14/86/351521486.db2.gz	WLJIPMNJIBKQON-UHFFFAOYSA-N	-1	0	140.098	-0.080	50	0	in-vitro	ABAARM
O=c1cc(O)c(S(=O)(=O)[O-])c[nH]1	43224385	351526821	/nfs/dbraw/zinc/52/68/21/351526821.db2.gz	BLGVTZLMMGSBRG-UHFFFAOYSA-N	-1	0	191.164	-0.673	50	0		ABAARM
C[C@@H](Sc1nc(N)n[nH]1)C(=O)[O-]	48014942	351546392	/nfs/dbraw/zinc/54/63/92/351546392.db2.gz	BUCVXEQAFQHEKX-UWTATZPHSA-N	-1	0	188.212	-0.048	50	0		ABAARM
O=S(=O)(NC1CC1)c1c[nH]cn1	68591950	351595726	/nfs/dbraw/zinc/59/57/26/351595726.db2.gz	JRINQCODSFQXLT-UHFFFAOYSA-N	-1	0	187.224	-0.150	50	0	in-vitro	ABAARM
C[C@@]1(C(=O)[O-])CCC(=O)NC1	77261061	351626050	/nfs/dbraw/zinc/62/60/50/351626050.db2.gz	ZPCFPPPPCGXLQV-SSDOTTSWSA-N	-1	0	157.169	-0.013	50	0	in-vitro	ABAARM
C[C@@]1(C(=O)[O-])CNC(=O)C1	77260429	351626618	/nfs/dbraw/zinc/62/66/18/351626618.db2.gz	XPAICKDCJOJELF-LURJTMIESA-N	-1	0	143.142	-0.403	50	0	in-vitro	ABAARM
C[C@@](O)(Cn1cccnc1=O)C(=O)[O-]	80197791	351631242	/nfs/dbraw/zinc/63/12/42/351631242.db2.gz	SKPBDSKWRWFKJQ-MRVPVSSYSA-N	-1	0	198.178	-0.921	50	0		ABAARM
C[C@@H]1C[C@H](C(=O)[O-])CC(=O)N1	83962713	351648823	/nfs/dbraw/zinc/64/88/23/351648823.db2.gz	PVWXSUOAGYLEQM-UHNVWZDZSA-N	-1	0	157.169	-0.014	50	0	in-vitro	ABAARM
Cc1nn(CC(=O)[O-])c(=O)o1	84326451	351649662	/nfs/dbraw/zinc/64/96/62/351649662.db2.gz	YWSXBRZBBNPFOD-UHFFFAOYSA-N	-1	0	158.113	-0.771	50	0		ABAARM
O=C([O-])[C@@H]1COCC12OCCO2	88240287	351661643	/nfs/dbraw/zinc/66/16/43/351661643.db2.gz	AGMROOFWCSZNJU-YFKPBYRVSA-N	-1	0	174.152	-0.540	50	0		ABAARM
O=C([O-])[C@H]1COCC12OCCO2	88240284	351661866	/nfs/dbraw/zinc/66/18/66/351661866.db2.gz	AGMROOFWCSZNJU-RXMQYKEDSA-N	-1	0	174.152	-0.540	50	0		ABAARM
O=c1[n-]c(=O)c(Cl)n[nH]1	88077743	351662393	/nfs/dbraw/zinc/66/23/93/351662393.db2.gz	PAUKVVDKNFETLM-UHFFFAOYSA-N	-1	0	147.521	-0.476	50	0	in-vitro	ABAARM
CC1=C([O-])COC1=O	96061907	351679458	/nfs/dbraw/zinc/67/94/58/351679458.db2.gz	AWGPWASAORSKKR-GSVOUGTGSA-N	-1	0	114.100	-0.252	50	0		ABAARM
O=c1[n-]c(Br)nn1CO	98213449	351685378	/nfs/dbraw/zinc/68/53/78/351685378.db2.gz	DIUUPQNEWBGOSP-UHFFFAOYSA-N	-1	0	193.988	-0.304	50	0		ABAARM
CN1CC[C@H](C(=O)[O-])C1=O	100055496	351688630	/nfs/dbraw/zinc/68/86/30/351688630.db2.gz	LRQXSOWYUQJAOH-BYPYZUCNSA-N	-1	0	143.142	-0.451	50	0	in-vitro	ABAARM
CN1CC[C@@H](C(=O)[O-])C1=O	100055500	351688746	/nfs/dbraw/zinc/68/87/46/351688746.db2.gz	LRQXSOWYUQJAOH-SCSAIBSYSA-N	-1	0	143.142	-0.451	50	0	in-vitro	ABAARM
O=C([O-])[C@]1(CO)CCCO1	104719588	351715428	/nfs/dbraw/zinc/71/54/28/351715428.db2.gz	LSKIQPLCZAULSB-ZCFIWIBFSA-N	-1	0	146.142	-0.388	50	0		ABAARM
O=C([O-])[C@@]1(CO)CCCO1	104719591	351715510	/nfs/dbraw/zinc/71/55/10/351715510.db2.gz	LSKIQPLCZAULSB-LURJTMIESA-N	-1	0	146.142	-0.388	50	0		ABAARM
O=S([O-])[C@H]1CCOC1	144069618	351747765	/nfs/dbraw/zinc/74/77/65/351747765.db2.gz	CWERJIIKHKCLSE-BYPYZUCNSA-N	-1	0	136.172	-0.003	50	0		ABAARM
O=C([O-])[C@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2O	169651507	351770476	/nfs/dbraw/zinc/77/04/76/351770476.db2.gz	RLIGTMKVDUTAGG-OPTWKVKHSA-N	-1	0	198.174	-0.761	50	0		ABAARM
C[C@@H]1N(O)[C@H](C(=O)[O-])N(O)C1(C)C	229880953	351809305	/nfs/dbraw/zinc/80/93/05/351809305.db2.gz	JBFPDHLWRMUSMI-WHFBIAKZSA-N	-1	0	190.199	-0.040	50	0		ABAARM
C[C@@H]1CNC(=O)[C@@H](C(=O)[O-])C1	238394282	351820903	/nfs/dbraw/zinc/82/09/03/351820903.db2.gz	ZGOIULMLGDHBPV-WHFBIAKZSA-N	-1	0	157.169	-0.157	50	0		ABAARM
C[C@@H]1CNC(=O)[C@H](C(=O)[O-])C1	238394528	351820965	/nfs/dbraw/zinc/82/09/65/351820965.db2.gz	ZGOIULMLGDHBPV-CRCLSJGQSA-N	-1	0	157.169	-0.157	50	0		ABAARM
O=C([O-])c1nc2cncnc2[nH]c1=O	238681277	351823687	/nfs/dbraw/zinc/82/36/87/351823687.db2.gz	ININMFLHQXATDK-UHFFFAOYSA-N	-1	0	192.134	-0.176	50	0		ABAARM
O=NN(O)S(=O)(=O)[O-]	256272969	351848484	/nfs/dbraw/zinc/84/84/84/351848484.db2.gz	PQKDPWQKVLVHRD-UHFFFAOYSA-N	-1	0	142.092	-0.838	50	0	in-vitro	ABAARM
Cc1nnc2n1C[C@@H](C(=O)[O-])N(C)C2	307198890	351993748	/nfs/dbraw/zinc/99/37/48/351993748.db2.gz	WBNZLEUKQIIYGA-LURJTMIESA-N	-1	0	196.210	-0.515	50	0		ABAARM
Cc1nnc2n1C[C@H](C(=O)[O-])N(C)C2	307198891	351993816	/nfs/dbraw/zinc/99/38/16/351993816.db2.gz	WBNZLEUKQIIYGA-ZCFIWIBFSA-N	-1	0	196.210	-0.515	50	0		ABAARM
O=C([O-])CC1=CC[C@H](C(=O)[O-])[NH2+]1	643935032	353012296	/nfs/dbraw/zinc/01/22/96/353012296.db2.gz	CGXBUFUBIMODRP-RXMQYKEDSA-N	-1	0	171.152	-0.209	50	0		ABAARM
O=C([O-])CC1=CC[C@@H](C(=O)[O-])[NH2+]1	643935033	353012340	/nfs/dbraw/zinc/01/23/40/353012340.db2.gz	CGXBUFUBIMODRP-YFKPBYRVSA-N	-1	0	171.152	-0.209	50	0		ABAARM
O=S(=O)([O-])CCCCO	1697301	371615582	/nfs/dbraw/zinc/61/55/82/371615582.db2.gz	YEGPVWSPNYPPIK-UHFFFAOYSA-N	-1	0	154.187	-0.353	50	0	in-vitro	ABAARM
O=c1[n-]c(=O)c(SC(F)F)n[nH]1	3068995	371616970	/nfs/dbraw/zinc/61/69/70/371616970.db2.gz	UNZTVEQVVGJSKG-UHFFFAOYSA-N	-1	0	195.150	-0.227	50	0		ABAARM
O=S(=O)([O-])c1ncccn1	3070079	371617192	/nfs/dbraw/zinc/61/71/92/371617192.db2.gz	BYBCSHJGFWTWAB-UHFFFAOYSA-N	-1	0	160.154	-0.277	50	0		ABAARM
O=Cc1cn(CC(=O)[O-])cn1	59724508	371638169	/nfs/dbraw/zinc/63/81/69/371638169.db2.gz	XCCISDPUPNBLOF-UHFFFAOYSA-N	-1	0	154.125	-0.220	50	0	in-vitro	ABAARM
O=Cc1cn(CC(=O)[O-])nn1	59724786	371639032	/nfs/dbraw/zinc/63/90/32/371639032.db2.gz	KSGBEEROVNQAAB-UHFFFAOYSA-N	-1	0	155.113	-0.825	50	0	in-vitro	ABAARM
O=C([O-])CC1C(=O)N=CNC1=O	146105400	371664207	/nfs/dbraw/zinc/66/42/07/371664207.db2.gz	PFKVTVXWMUQRQN-UHFFFAOYSA-N	-1	0	170.124	-0.485	50	0		ABAARM
O=C([O-])c1ccc(=O)[nH]n1	198676931	371698297	/nfs/dbraw/zinc/69/82/97/371698297.db2.gz	PNQHZHWNYKBGGH-GSVOUGTGSA-N	-1	0	140.098	-0.012	50	0		ABAARM
O=C([O-])c1ccc(=O)[nH]n1	198676913	371698432	/nfs/dbraw/zinc/69/84/32/371698432.db2.gz	PNQHZHWNYKBGGH-VKHMYHEASA-N	-1	0	140.098	-0.012	50	0		ABAARM
NC(=O)c1ccc(CC(=O)[O-])cn1	583651394	371834811	/nfs/dbraw/zinc/83/48/11/371834811.db2.gz	KYMSKWIIDCFTAL-UHFFFAOYSA-N	-1	0	180.163	-0.192	50	0		ABAARM
CN(C=O)C[P@@](=O)([O-])O	1814067	375285648	/nfs/dbraw/zinc/28/56/48/375285648.db2.gz	SGHMZGHUCLPDRD-UHFFFAOYSA-N	-1	0	153.074	-0.790	50	0		ABAARM
COC(=O)c1nn[n-]c1C(=O)OC	3900830	375287721	/nfs/dbraw/zinc/28/77/21/375287721.db2.gz	HNGGSWPHMZXFNN-UHFFFAOYSA-N	-1	0	185.139	-0.622	50	0		ABAARM
C[C@@H]1CC(=O)N[C@@H]1C(=O)[O-]	4897354	375288409	/nfs/dbraw/zinc/28/84/09/375288409.db2.gz	HPCPEJXLESDEDM-WUJLRWPWSA-N	-1	0	143.142	-0.404	50	0		ABAARM
C[C@H]1CC(=O)N[C@@H]1C(=O)[O-]	4897355	375288446	/nfs/dbraw/zinc/28/84/46/375288446.db2.gz	HPCPEJXLESDEDM-UCORVYFPSA-N	-1	0	143.142	-0.404	50	0		ABAARM
C[C@@H]1CC(=O)N[C@H]1C(=O)[O-]	4897356	375288524	/nfs/dbraw/zinc/28/85/24/375288524.db2.gz	HPCPEJXLESDEDM-NQXXGFSBSA-N	-1	0	143.142	-0.404	50	0		ABAARM
NC(=O)N1CC(C(=O)[O-])C1	70569386	375334583	/nfs/dbraw/zinc/33/45/83/375334583.db2.gz	SOBSBLWGISBCGU-UHFFFAOYSA-N	-1	0	144.130	-0.919	50	0		ABAARM
O=C1C=C([O-])CO1	100011765	375388667	/nfs/dbraw/zinc/38/86/67/375388667.db2.gz	JZQBAGOECGRTSA-UHFFFAOYSA-N	-1	0	100.073	-0.015	50	0	in-vitro	ABAARM
NO[C@@H](C(=O)[O-])C1CC1	219043456	375420183	/nfs/dbraw/zinc/42/01/83/375420183.db2.gz	RCKSWBIMUAXHAT-SCSAIBSYSA-N	-1	0	131.131	-0.260	50	0	in-vitro	ABAARM
NO[C@H](C(=O)[O-])C1CC1	219043505	375420357	/nfs/dbraw/zinc/42/03/57/375420357.db2.gz	RCKSWBIMUAXHAT-BYPYZUCNSA-N	-1	0	131.131	-0.260	50	0	in-vitro	ABAARM
Cn1cnc(C[C@H](O)C(=O)[O-])c1	521399836	375541514	/nfs/dbraw/zinc/54/15/14/375541514.db2.gz	YOKZDFGULJQDFX-LURJTMIESA-N	-1	0	170.168	-0.592	50	0		ABAARM
Cn1cnc(C[C@@H](O)C(=O)[O-])c1	521399845	375541813	/nfs/dbraw/zinc/54/18/13/375541813.db2.gz	YOKZDFGULJQDFX-ZCFIWIBFSA-N	-1	0	170.168	-0.592	50	0		ABAARM
CCn1c(C(=O)[O-])cn(C)c1=O	536959021	375546465	/nfs/dbraw/zinc/54/64/65/375546465.db2.gz	NAHJCPZMYYUNHI-UHFFFAOYSA-N	-1	0	170.168	-0.095	50	0		ABAARM
Nc1nsnc1C(=O)[O-]	17327931	409314666	/nfs/dbraw/zinc/31/46/66/409314666.db2.gz	OJMKAQZLZNNVTG-UHFFFAOYSA-N	-1	0	145.143	-0.182	50	0	in-vitro	ABAARM
Cc1cc(=O)n(CCC(=O)[O-])c(N)n1	16951774	409314677	/nfs/dbraw/zinc/31/46/77/409314677.db2.gz	IRPYUHTWJOBGSI-UHFFFAOYSA-N	-1	0	197.194	-0.391	50	0		ABAARM
Nc1nc(=O)cc(C(=O)[O-])s1	45796064	409366342	/nfs/dbraw/zinc/36/63/42/409366342.db2.gz	IHCUKVCBOHTTRE-UHFFFAOYSA-N	-1	0	172.165	-0.216	50	0		ABAARM
Nc1cc(=O)[n-]c(=N[N+](=O)[O-])[nH]1	72265074	409437901	/nfs/dbraw/zinc/43/79/01/409437901.db2.gz	XAHXOCWNKSSVEK-UHFFFAOYSA-N	-1	0	171.116	-0.632	50	0		ABAARM
CSc1[n-]n(C)c(=N)c1C(N)=O	101114906	409446940	/nfs/dbraw/zinc/44/69/40/409446940.db2.gz	NBIWDZYXKQCOAX-UHFFFAOYSA-N	-1	0	186.240	-0.347	50	0		ABAARM
CC(C)n1c([O-])cc(=O)[nH]c1=O	101885353	409448329	/nfs/dbraw/zinc/44/83/29/409448329.db2.gz	ZQUORMGGVXHTPM-UHFFFAOYSA-N	-1	0	170.168	-0.177	50	0		ABAARM
CN1CCn2nc(C(=O)[O-])cc2C1=O	238343181	573325985	/nfs/dbraw/zinc/32/59/85/573325985.db2.gz	COQPSQFVYJZSAL-UHFFFAOYSA-N	-1	0	195.178	-0.333	50	0		ABAARM
Cn1nccc1[C@@H](O)C(=O)[O-]	74342611	573329298	/nfs/dbraw/zinc/32/92/98/573329298.db2.gz	RPSNVJPNLVMWDD-RXMQYKEDSA-N	-1	0	156.141	-0.462	50	0		ABAARM
Cn1nccc1[C@H](O)C(=O)[O-]	74342610	573329386	/nfs/dbraw/zinc/32/93/86/573329386.db2.gz	RPSNVJPNLVMWDD-YFKPBYRVSA-N	-1	0	156.141	-0.462	50	0		ABAARM
O=C([O-])CCc1c[nH]c(=O)[nH]1	9193597	518201469	/nfs/dbraw/zinc/20/14/69/518201469.db2.gz	KBRYYKGFQBNWNF-UHFFFAOYSA-N	-1	0	156.141	-0.280	50	0		ABAARM
CN1CC(N2C[C@H](C(=O)[O-])CC2=O)C1	306783336	629678653	/nfs/dbraw/zinc/67/86/53/629678653.db2.gz	GLBXGUBMUNKTGP-ZCFIWIBFSA-N	-1	0	198.222	-0.767	50	0		ABAARM
CN1CC(N2C[C@@H](C(=O)[O-])CC2=O)C1	306783334	629678811	/nfs/dbraw/zinc/67/88/11/629678811.db2.gz	GLBXGUBMUNKTGP-LURJTMIESA-N	-1	0	198.222	-0.767	50	0		ABAARM
C[P@@](=O)([O-])C(N)=O	22017646	629736282	/nfs/dbraw/zinc/73/62/82/629736282.db2.gz	BKECPVTTWYEPGL-UHFFFAOYSA-N	-1	0	123.048	-0.035	50	0		ABAARM
CC1=CC(=O)O[C@@H]1OCC(=O)[O-]	958528802	630063538	/nfs/dbraw/zinc/06/35/38/630063538.db2.gz	VNESGQSPOMONPT-ZETCQYMHSA-N	-1	0	172.136	-0.083	50	0		ABAARM
CC1=CC(=O)O[C@H]1OCC(=O)[O-]	958528801	630064111	/nfs/dbraw/zinc/06/41/11/630064111.db2.gz	VNESGQSPOMONPT-SSDOTTSWSA-N	-1	0	172.136	-0.083	50	0		ABAARM
COCCNc1nc(=O)c(C)n[n-]1	9065920	523965419	/nfs/dbraw/zinc/96/54/19/523965419.db2.gz	AYUPJNTUMQDXHO-UHFFFAOYSA-N	-1	0	184.199	-0.468	50	0		ABAARM
Cc1c(N)n[nH]c1C(=O)[O-]	77260284	630198624	/nfs/dbraw/zinc/19/86/24/630198624.db2.gz	HCBCYQUYNVACKP-UHFFFAOYSA-N	-1	0	141.130	-0.001	50	0		ABAARM
CN1CC(=O)C=C([O-])C1	104461484	630348543	/nfs/dbraw/zinc/34/85/43/630348543.db2.gz	XJOUABCQBPHUDS-UHFFFAOYSA-N	-1	0	127.143	-0.540	50	0		ABAARM
CC(=O)N[C@H](CCC#N)C(=O)[O-]	59544196	630856065	/nfs/dbraw/zinc/85/60/65/630856065.db2.gz	DANYRDPZKCQUHF-ZCFIWIBFSA-N	-1	0	170.168	-0.121	50	0		ABAARM
Cn1c([O-])cc(=O)n(C)c1=O	3008697	631013835	/nfs/dbraw/zinc/01/38/35/631013835.db2.gz	VVSASNKOFCZVES-UHFFFAOYSA-N	-1	0	156.141	-0.573	50	0		ABAARM
NS(=O)(=O)C1(C(=O)[O-])CCC1	950756087	631155914	/nfs/dbraw/zinc/15/59/14/631155914.db2.gz	KTALMUHBGZTKJQ-UHFFFAOYSA-N	-1	0	179.197	-0.718	50	0		ABAARM
O=C([O-])[C@@H]1CCCNS1(=O)=O	950756049	631156209	/nfs/dbraw/zinc/15/62/09/631156209.db2.gz	FUDBYCNICNCULO-BYPYZUCNSA-N	-1	0	179.197	-0.847	50	0		ABAARM
O=C([O-])[C@H]1CCCNS1(=O)=O	950756050	631156292	/nfs/dbraw/zinc/15/62/92/631156292.db2.gz	FUDBYCNICNCULO-SCSAIBSYSA-N	-1	0	179.197	-0.847	50	0		ABAARM
O=C([O-])[C@H]1CCc2nnnn2C1	84303017	631158286	/nfs/dbraw/zinc/15/82/86/631158286.db2.gz	FIBVNNRIJWGZOZ-BYPYZUCNSA-N	-1	0	168.156	-0.680	50	0		ABAARM
O=C([O-])[C@@H]1CCc2nnnn2C1	84303022	631158569	/nfs/dbraw/zinc/15/85/69/631158569.db2.gz	FIBVNNRIJWGZOZ-SCSAIBSYSA-N	-1	0	168.156	-0.680	50	0		ABAARM
Cn1cc(-c2nnn[n-]2)ccc1=O	95216416	631161191	/nfs/dbraw/zinc/16/11/91/631161191.db2.gz	VJPDZGBXDFLVNR-UHFFFAOYSA-N	-1	0	177.167	-0.435	50	0		ABAARM
O=C([O-])[C@@H]1CSC2(COC2)N1	87606334	526287780	/nfs/dbraw/zinc/28/77/80/526287780.db2.gz	NJDSREBGCYDCFW-BYPYZUCNSA-N	-1	0	175.209	-0.498	50	0		ABAARM
O=C([O-])[C@H]1CSC2(COC2)N1	87606333	526333237	/nfs/dbraw/zinc/33/32/37/526333237.db2.gz	NJDSREBGCYDCFW-SCSAIBSYSA-N	-1	0	175.209	-0.498	50	0		ABAARM
O=C([O-])C1=CCS(=O)(=O)C1	138505377	527560227	/nfs/dbraw/zinc/56/02/27/527560227.db2.gz	GSPYMZGNJJKNFW-UHFFFAOYSA-N	-1	0	162.166	-0.574	50	0		ABAARM
O=C([O-])CCn1cnccc1=O	82598649	527603717	/nfs/dbraw/zinc/60/37/17/527603717.db2.gz	NHTWRECCLOASMQ-UHFFFAOYSA-N	-1	0	168.152	-0.282	50	0	in-vitro	ABAARM
O=C([O-])Cn1cnc2c(=O)[nH]cnc21	4430749	527642394	/nfs/dbraw/zinc/64/23/94/527642394.db2.gz	UAPMVQVCHTYAII-UHFFFAOYSA-N	-1	0	194.150	-0.796	50	0		ABAARM
C[C@@H](C(=O)[O-])n1cc(N)nn1	685952395	537835681	/nfs/dbraw/zinc/83/56/81/537835681.db2.gz	JHTSUAOAPANOBQ-VKHMYHEASA-N	-1	0	156.145	-0.494	50	0		ABAARM
C[C@H](C(=O)[O-])n1cc(N)nn1	685952394	537835765	/nfs/dbraw/zinc/83/57/65/537835765.db2.gz	JHTSUAOAPANOBQ-GSVOUGTGSA-N	-1	0	156.145	-0.494	50	0		ABAARM
Cn1nccc1-c1n[nH]nc1C(=O)[O-]	75613972	537873800	/nfs/dbraw/zinc/87/38/00/537873800.db2.gz	SSFMWVZBMAISBS-UHFFFAOYSA-N	-1	0	193.166	-0.097	50	0		ABAARM
C[C@@H](C(=O)[O-])n1ncc(N)n1	82406442	537880269	/nfs/dbraw/zinc/88/02/69/537880269.db2.gz	SZPRMQOBESDVOW-VKHMYHEASA-N	-1	0	156.145	-0.494	50	0		ABAARM
Nc1cn(CC(=O)[O-])cn1	82410116	537881072	/nfs/dbraw/zinc/88/10/72/537881072.db2.gz	MYXCLDSCBQDFAO-UHFFFAOYSA-N	-1	0	141.130	-0.450	50	0		ABAARM
C[C@H](C(=O)[O-])n1ncc(N)n1	82406443	537881880	/nfs/dbraw/zinc/88/18/80/537881880.db2.gz	SZPRMQOBESDVOW-GSVOUGTGSA-N	-1	0	156.145	-0.494	50	0		ABAARM
O=C1C=C([O-])CN(C2CC2)C1	725244540	537890784	/nfs/dbraw/zinc/89/07/84/537890784.db2.gz	YNYRKVCZGXPBSD-UHFFFAOYSA-N	-1	0	153.181	-0.007	50	0		ABAARM
CCN1CC(=O)C=C([O-])C1	725244313	537891614	/nfs/dbraw/zinc/89/16/14/537891614.db2.gz	RPIMJRDIWXRIHA-UHFFFAOYSA-N	-1	0	141.170	-0.150	50	0		ABAARM
O=C1C=C([O-])CN(CCF)C1	725244011	537892557	/nfs/dbraw/zinc/89/25/57/537892557.db2.gz	MZHPJXBXXWNHCZ-UHFFFAOYSA-N	-1	0	159.160	-0.200	50	0		ABAARM
COCN1CC(=O)C=C([O-])C1	725243801	537893623	/nfs/dbraw/zinc/89/36/23/537893623.db2.gz	ILIDUEJGGOQIQP-UHFFFAOYSA-N	-1	0	157.169	-0.566	50	0		ABAARM
COCCN1CC(=O)C=C([O-])C1	725244175	537894240	/nfs/dbraw/zinc/89/42/40/537894240.db2.gz	PIUQDEHJUFXZRE-UHFFFAOYSA-N	-1	0	171.196	-0.523	50	0		ABAARM
Cc1ncn(C)c(=O)c1C(=O)[O-]	725262527	537930415	/nfs/dbraw/zinc/93/04/15/537930415.db2.gz	QCZOEARKGFXQAZ-UHFFFAOYSA-N	-1	0	168.152	-0.213	50	0		ABAARM
Cc1cc(=O)n2nc(CN)[n-]c2n1	100501175	537948604	/nfs/dbraw/zinc/94/86/04/537948604.db2.gz	WHQAZZZCFUWCIE-UHFFFAOYSA-N	-1	0	179.183	-0.403	50	0		ABAARM
COC(=O)c1ncc(C(=O)[O-])cn1	108266936	537963916	/nfs/dbraw/zinc/96/39/16/537963916.db2.gz	XBQACNILQWDZSD-UHFFFAOYSA-N	-1	0	182.135	-0.039	50	0		ABAARM
O=c1ccn(-c2cnccn2)[n-]1	138212624	537989682	/nfs/dbraw/zinc/98/96/82/537989682.db2.gz	VCBGJCFVVQXRNG-UHFFFAOYSA-N	-1	0	162.152	-0.044	50	0		ABAARM
CCOC(=O)CS(=O)[O-]	149495945	538007371	/nfs/dbraw/zinc/00/73/71/538007371.db2.gz	YYZGTGGYZPBDLU-UHFFFAOYSA-N	-1	0	152.171	-0.229	50	0		ABAARM
CS(=O)(=O)CS(=O)[O-]	149017146	538009821	/nfs/dbraw/zinc/00/98/21/538009821.db2.gz	CBKJJOFJHWJJTF-UHFFFAOYSA-N	-1	0	158.200	-0.790	50	0		ABAARM
COC(=O)C(F)(F)S(=O)[O-]	226389774	538199439	/nfs/dbraw/zinc/19/94/39/538199439.db2.gz	JJBRNOGSHJSJAH-UHFFFAOYSA-N	-1	0	174.124	-0.026	50	0		ABAARM
Cc1c[nH]c2nc(=O)[n-]c(=O)n12	230529100	538210051	/nfs/dbraw/zinc/21/00/51/538210051.db2.gz	HTNSGUAKEYEURZ-UHFFFAOYSA-N	-1	0	166.140	-0.981	50	0		ABAARM
O=S([O-])[C@@H]1CCS(=O)(=O)C1	307410178	538316641	/nfs/dbraw/zinc/31/66/41/538316641.db2.gz	GOVNUMDIGVKHNW-SCSAIBSYSA-N	-1	0	184.238	-0.605	50	0		ABAARM
O=S([O-])[C@H]1CCS(=O)(=O)C1	307410168	538316677	/nfs/dbraw/zinc/31/66/77/538316677.db2.gz	GOVNUMDIGVKHNW-BYPYZUCNSA-N	-1	0	184.238	-0.605	50	0		ABAARM
O=C([O-])C1CC2(C1)CS(=O)(=O)C2	669371487	538442285	/nfs/dbraw/zinc/44/22/85/538442285.db2.gz	AUUBVSVUCMPSKW-UHFFFAOYSA-N	-1	0	190.220	-0.104	50	0		ABAARM
CC1=NS(=O)(=O)NC=C1C(=O)[O-]	669371741	538442710	/nfs/dbraw/zinc/44/27/10/538442710.db2.gz	XDLGFGBYKAFZJZ-UHFFFAOYSA-N	-1	0	190.180	-0.736	50	0		ABAARM
C[C@]1(C(=O)[O-])CCNC(=O)C1	675049929	538447700	/nfs/dbraw/zinc/44/77/00/538447700.db2.gz	ANOYGTGKXHNOLZ-ZETCQYMHSA-N	-1	0	157.169	-0.013	50	0		ABAARM
O=C([O-])c1cn(C(F)(F)CO)nn1	675050878	538447507	/nfs/dbraw/zinc/44/75/07/538447507.db2.gz	XEZZHTSOIOUHHR-UHFFFAOYSA-N	-1	0	193.109	-0.482	50	0		ABAARM
C[C@@]1(C(=O)[O-])CCNC(=O)C1	675049928	538447633	/nfs/dbraw/zinc/44/76/33/538447633.db2.gz	ANOYGTGKXHNOLZ-SSDOTTSWSA-N	-1	0	157.169	-0.013	50	0		ABAARM
CCOC(=O)[C@@H](OC)C(=O)[O-]	169279080	949478491	/nfs/dbraw/zinc/47/84/91/949478491.db2.gz	AHHOEWMSBSEQAQ-BYPYZUCNSA-N	-1	0	162.141	-0.351	50	0		ABAARM
CCOC(=O)[C@H](OC)C(=O)[O-]	169279166	949479121	/nfs/dbraw/zinc/47/91/21/949479121.db2.gz	AHHOEWMSBSEQAQ-SCSAIBSYSA-N	-1	0	162.141	-0.351	50	0		ABAARM
CC(=O)C[C@H](NC(C)=O)C(=O)[O-]	88077388	573065408	/nfs/dbraw/zinc/06/54/08/573065408.db2.gz	YXNUVQQLAIUUGG-LURJTMIESA-N	-1	0	173.168	-0.445	50	0		ABAARM
CC[C@](C)(C(N)=O)C(=O)[O-]	104638491	573105667	/nfs/dbraw/zinc/10/56/67/573105667.db2.gz	LYRJONPZYBDVJR-ZCFIWIBFSA-N	-1	0	145.158	-0.027	50	0		ABAARM
O=C([O-])[C@@H](O)C1(O)CCC1	104732101	573220893	/nfs/dbraw/zinc/22/08/93/573220893.db2.gz	KNBCZPQLRVXXCE-SCSAIBSYSA-N	-1	0	146.142	-0.653	50	0		ABAARM
CC[C@@](C)(C(N)=O)C(=O)[O-]	104638486	573103356	/nfs/dbraw/zinc/10/33/56/573103356.db2.gz	LYRJONPZYBDVJR-LURJTMIESA-N	-1	0	145.158	-0.027	50	0		ABAARM
C[C@@H](O)Cn1cc(C(=O)[O-])ccc1=O	83677110	573593208	/nfs/dbraw/zinc/59/32/08/573593208.db2.gz	NXTWZQLWZRBDHA-ZCFIWIBFSA-N	-1	0	197.190	-0.073	50	0		ABAARM
CC(C)NC(=O)COCC(=O)[O-]	41042246	573811915	/nfs/dbraw/zinc/81/19/15/573811915.db2.gz	JSUYFQWYRHRUKH-UHFFFAOYSA-N	-1	0	175.184	-0.388	50	0		ABAARM
CNC(=O)N1CC(C(=O)[O-])C1	84407614	573874086	/nfs/dbraw/zinc/87/40/86/573874086.db2.gz	PWOKSIPXOXTBQJ-UHFFFAOYSA-N	-1	0	158.157	-0.658	50	0		ABAARM
C1CN(Cc2nn[n-]n2)CCO1	4722352	1422290843	/nfs/dbraw/zinc/29/08/43/1422290843.db2.gz	YJOPKSOGULJASY-UHFFFAOYSA-N	-1	0	169.188	-0.968	50	0		ABAARM
c1nn[n-]n1	8251268	1423217364	/nfs/dbraw/zinc/21/73/64/1423217364.db2.gz	KJUGUADJHNHALS-UHFFFAOYSA-N	-1	0	70.055	-0.800	50	0	in-vitro	ABAARM
CN1CCO[C@@H](c2nn[n-]n2)C1	85791636	1423279641	/nfs/dbraw/zinc/27/96/41/1423279641.db2.gz	VIPICHJRYPUWKD-RXMQYKEDSA-N	-1	0	169.188	-0.797	50	0		ABAARM
C1CN(CCc2nn[n-]n2)CCO1	20077655	1423285320	/nfs/dbraw/zinc/28/53/20/1423285320.db2.gz	GCNXKLJPMMHBJH-UHFFFAOYSA-N	-1	0	183.215	-0.926	50	0		ABAARM
O=C(Nc1nn[n-]n1)[C@H]1CCCO1	5456348	1423365819	/nfs/dbraw/zinc/36/58/19/1423365819.db2.gz	HQVYBIVTFZUCMF-SCSAIBSYSA-N	-1	0	183.171	-0.683	50	0		ABAARM
C[C@@H](O)c1nn[n-]n1	39067254	1423453437	/nfs/dbraw/zinc/45/34/37/1423453437.db2.gz	ZWYNZPJMZMGOHH-UWTATZPHSA-N	-1	0	114.108	-0.747	50	0	in-vitro	ABAARM
Cc1nonc1-c1nn[n-]n1	4344073	1423477014	/nfs/dbraw/zinc/47/70/14/1423477014.db2.gz	CBBZGRZIDFDJEC-UHFFFAOYSA-N	-1	0	152.117	-0.442	50	0		ABAARM
NC(=O)Nc1nnn[n-]1	95121254	1423478694	/nfs/dbraw/zinc/47/86/94/1423478694.db2.gz	QGFOBPFXLWTDGX-UHFFFAOYSA-N	-1	0	128.095	-0.896	50	0		ABAARM
Cc1nn[n-]n1	5211973	1423528136	/nfs/dbraw/zinc/52/81/36/1423528136.db2.gz	XZGLNCKSNVGDNX-UHFFFAOYSA-N	-1	0	84.082	-0.492	50	0		ABAARM
Cc1nn(-c2nnn[n-]2)c(C)c1N	67425328	1423560546	/nfs/dbraw/zinc/56/05/46/1423560546.db2.gz	QNWQRSZSZSQRJK-UHFFFAOYSA-N	-1	0	179.187	-0.416	50	0		ABAARM
O=C(Nc1nn[n-]n1)[C@@H]1CCCO1	5456388	1423650939	/nfs/dbraw/zinc/65/09/39/1423650939.db2.gz	HQVYBIVTFZUCMF-BYPYZUCNSA-N	-1	0	183.171	-0.683	50	0		ABAARM
COC(=O)CCc1nn[n-]n1	38665346	1423728415	/nfs/dbraw/zinc/72/84/15/1423728415.db2.gz	VFXIQEODHISXKB-UHFFFAOYSA-N	-1	0	156.145	-0.695	50	0	in-vitro	ABAARM
c1cnn(-c2nn[n-]n2)c1	10336256	1423751160	/nfs/dbraw/zinc/75/11/60/1423751160.db2.gz	OVXDRLKZVDANMJ-UHFFFAOYSA-N	-1	0	136.118	-0.615	50	0		ABAARM
C[C@H](O)c1nn[n-]n1	39067252	1423756008	/nfs/dbraw/zinc/75/60/08/1423756008.db2.gz	ZWYNZPJMZMGOHH-REOHCLBHSA-N	-1	0	114.108	-0.747	50	0	in-vitro	ABAARM
CC(=O)N1CCC[C@@H](c2nn[n-]n2)C1	95132492	1423797217	/nfs/dbraw/zinc/79/72/17/1423797217.db2.gz	JIDZRGAGDOYNSY-SSDOTTSWSA-N	-1	0	195.226	-0.074	50	0		ABAARM
c1cnc(Cc2nnn[n-]2)cn1	95251872	1423856402	/nfs/dbraw/zinc/85/64/02/1423856402.db2.gz	OLNIPVUZJPUXTA-UHFFFAOYSA-N	-1	0	162.156	-0.420	50	0		ABAARM
CSc1nn[n-]n1	31342981	1423874551	/nfs/dbraw/zinc/87/45/51/1423874551.db2.gz	ZBXNFTFKKOSPLD-UHFFFAOYSA-N	-1	0	116.149	-0.078	50	0	in-vitro	ABAARM
C1CN(c2nnn[n-]2)CCO1	5480430	1423891314	/nfs/dbraw/zinc/89/13/14/1423891314.db2.gz	UOBHSAXFHWPZJB-UHFFFAOYSA-N	-1	0	155.161	-0.964	50	0		ABAARM
CNc1nnn[n-]1	5053141	1423945120	/nfs/dbraw/zinc/94/51/20/1423945120.db2.gz	LQICKCWPFRQEFI-UHFFFAOYSA-N	-1	0	99.097	-0.759	50	0		ABAARM
c1ncc(-c2nn[n-]n2)cn1	39052697	1423956882	/nfs/dbraw/zinc/95/68/82/1423956882.db2.gz	OTDPPCOCKDGVDL-UHFFFAOYSA-N	-1	0	148.129	-0.343	50	0		ABAARM
CCN1CCO[C@H](c2nn[n-]n2)C1	86653631	1424054985	/nfs/dbraw/zinc/05/49/85/1424054985.db2.gz	IUGJBQBEAZNGBN-LURJTMIESA-N	-1	0	183.215	-0.407	50	0		ABAARM
CCN1CCO[C@@H](c2nn[n-]n2)C1	86653632	1424077740	/nfs/dbraw/zinc/07/77/40/1424077740.db2.gz	IUGJBQBEAZNGBN-ZCFIWIBFSA-N	-1	0	183.215	-0.407	50	0		ABAARM
O=c1[n-]nnn1-c1ccccc1	6116832	1424118279	/nfs/dbraw/zinc/11/82/79/1424118279.db2.gz	FYYACQQSYSDVJB-UHFFFAOYSA-N	-1	0	162.152	-0.044	50	0	in-vitro	ABAARM
O=C(Cc1nn[n-]n1)NC1CCCC1	95126031	1424253695	/nfs/dbraw/zinc/25/36/95/1424253695.db2.gz	NAIQMLSQKVCXLR-UHFFFAOYSA-N	-1	0	195.226	-0.199	50	0		ABAARM
C=Cc1nnn[n-]1	5426787	1424342579	/nfs/dbraw/zinc/34/25/79/1424342579.db2.gz	VTQMJCSAHXYXPJ-UHFFFAOYSA-N	-1	0	96.093	-0.157	50	0	in-vitro	ABAARM
CCOC(=O)c1nnn[n-]1	2561371	1424352720	/nfs/dbraw/zinc/35/27/20/1424352720.db2.gz	JBEHAOGLPHSQSL-UHFFFAOYSA-N	-1	0	142.118	-0.624	50	0		ABAARM
Cn1cc(-c2nn[n-]n2)cn1	83571373	1424432151	/nfs/dbraw/zinc/43/21/51/1424432151.db2.gz	MVVWSJZLOIWPEO-UHFFFAOYSA-N	-1	0	150.145	-0.400	50	0		ABAARM
Nc1ccc(-c2nn[n-]n2)cn1	83428746	1424476071	/nfs/dbraw/zinc/47/60/71/1424476071.db2.gz	IAGOSDIWNXIKMH-UHFFFAOYSA-N	-1	0	162.156	-0.156	50	0		ABAARM
COCc1nn[n-]n1	49671974	1424585326	/nfs/dbraw/zinc/58/53/26/1424585326.db2.gz	DBINGFLYFXKCAO-UHFFFAOYSA-N	-1	0	114.108	-0.654	50	0		ABAARM
C#CCCc1nn[n-]n1	95103489	1424608866	/nfs/dbraw/zinc/60/88/66/1424608866.db2.gz	XUVHXPCGYCQQSS-UHFFFAOYSA-N	-1	0	122.131	-0.235	50	0		ABAARM
CN1CCO[C@H](c2nn[n-]n2)C1	85791635	1424660023	/nfs/dbraw/zinc/66/00/23/1424660023.db2.gz	VIPICHJRYPUWKD-YFKPBYRVSA-N	-1	0	169.188	-0.797	50	0		ABAARM
c1cnc(-c2nn[n-]n2)nc1	36814639	1424738711	/nfs/dbraw/zinc/73/87/11/1424738711.db2.gz	BXQGZGGMGJOXIP-UHFFFAOYSA-N	-1	0	148.129	-0.343	50	0	in-vitro	ABAARM
OC1(c2nn[n-]n2)CCOCC1	170617744	1424788046	/nfs/dbraw/zinc/78/80/46/1424788046.db2.gz	ODAWDOIITYAMQO-UHFFFAOYSA-N	-1	0	170.172	-0.802	50	0		ABAARM
CC(=O)Nc1nn[n-]n1	5160967	1424791489	/nfs/dbraw/zinc/79/14/89/1424791489.db2.gz	JDVYHWSDERZPMV-UHFFFAOYSA-N	-1	0	127.107	-0.842	50	0		ABAARM
CN(C)Cc1nn[n-]n1	34364532	1424802801	/nfs/dbraw/zinc/80/28/01/1424802801.db2.gz	ZUBNCFGBAKTASH-UHFFFAOYSA-N	-1	0	127.151	-0.739	50	0	in-vitro	ABAARM
CC(C)N1CCO[C@H](c2nn[n-]n2)C1	86654846	1424806447	/nfs/dbraw/zinc/80/64/47/1424806447.db2.gz	WNWZJIIRNFKSOF-ZETCQYMHSA-N	-1	0	197.242	-0.019	50	0		ABAARM
CC(C)(c1nn[n-]n1)S(C)(=O)=O	95204213	1424830018	/nfs/dbraw/zinc/83/00/18/1424830018.db2.gz	PBZINAWYZOIXGX-UHFFFAOYSA-N	-1	0	190.228	-0.521	50	0		ABAARM
c1cc(-c2nn[n-]n2)ncn1	39052703	1424860876	/nfs/dbraw/zinc/86/08/76/1424860876.db2.gz	TYYLJWSPZRCEFT-UHFFFAOYSA-N	-1	0	148.129	-0.343	50	0	in-vitro	ABAARM
CC(=O)N1CCC[C@H](c2nn[n-]n2)C1	95132489	1424864422	/nfs/dbraw/zinc/86/44/22/1424864422.db2.gz	JIDZRGAGDOYNSY-ZETCQYMHSA-N	-1	0	195.226	-0.074	50	0		ABAARM
COCCc1nn[n-]n1	6385402	1426297552	/nfs/dbraw/zinc/29/75/52/1426297552.db2.gz	UCWIZNWZRQEACB-UHFFFAOYSA-N	-1	0	128.135	-0.611	50	0	in-vitro	ABAARM
CCOC(=O)Cc1nn[n-]n1	4218258	1426828339	/nfs/dbraw/zinc/82/83/39/1426828339.db2.gz	NAOHMNNTUFFTBF-UHFFFAOYSA-N	-1	0	156.145	-0.695	50	0	in-vitro	ABAARM
CC[C@@](C)(O)[C@H](O)C(=O)[O-]	895979	560178886	/nfs/dbraw/zinc/17/88/86/560178886.db2.gz	PDGXJDXVGMHUIR-INEUFUBQSA-N	-1	0	148.158	-0.407	50	0	in-vitro	ABAARM
O=c1nc(NC2CC2)[nH]c(=O)[n-]1	13529039	560218681	/nfs/dbraw/zinc/21/86/81/560218681.db2.gz	BLNVGTGPKHCQME-UHFFFAOYSA-N	-1	0	168.156	-0.968	50	0	in-vitro	ABAARM
O=C([O-])C1(n2ccnn2)CC1	723860271	673933323	/nfs/dbraw/zinc/93/33/23/673933323.db2.gz	WDTMVUSZNLBNIR-UHFFFAOYSA-N	-1	0	153.141	-0.148	50	0		ABAARM
CC(C)S(=O)(=O)CC(=O)C(=O)[O-]	725377516	673941143	/nfs/dbraw/zinc/94/11/43/673941143.db2.gz	RJUKNLWTRPEZQV-UHFFFAOYSA-N	-1	0	194.208	-0.537	50	0		ABAARM
Cc1nc2nc[nH]n2c(=O)c1N	136347423	1169193207	/nfs/dbraw/zinc/19/32/07/1169193207.db2.gz	IMHIUKXUWZWDPQ-UHFFFAOYSA-N	-1	0	165.156	-0.692	50	0		ABAARM
C1CCN(c2nnn[n-]2)C1	5413484	1430023406	/nfs/dbraw/zinc/02/34/06/1430023406.db2.gz	GINLRESSJFINLU-UHFFFAOYSA-N	-1	0	139.162	-0.200	50	0	in-vitro	ABAARM
O=C([O-])[C@H]1NCc2n[nH]cc21	757079741	674027237	/nfs/dbraw/zinc/02/72/37/674027237.db2.gz	CAJHCZALIIWAFI-YFKPBYRVSA-N	-1	0	153.141	-0.361	50	0		ABAARM
O=C([O-])[C@@H]1NCc2n[nH]cc21	757079722	674027402	/nfs/dbraw/zinc/02/74/02/674027402.db2.gz	CAJHCZALIIWAFI-RXMQYKEDSA-N	-1	0	153.141	-0.361	50	0		ABAARM
Cn1ccc(OCC(=O)[O-])n1	211854350	1169332025	/nfs/dbraw/zinc/33/20/25/1169332025.db2.gz	MBIXSLVBDRYUMH-UHFFFAOYSA-N	-1	0	156.141	-0.117	50	0		ABAARM
CN(C)C[C@@H](O)OS(=O)[O-]	307297747	1169513506	/nfs/dbraw/zinc/51/35/06/1169513506.db2.gz	PZVJVTLPLWBGCW-BYPYZUCNSA-N	-1	0	169.202	-0.980	50	0		ABAARM
CN(C)C[C@H](O)OS(=O)[O-]	307297748	1169513791	/nfs/dbraw/zinc/51/37/91/1169513791.db2.gz	PZVJVTLPLWBGCW-SCSAIBSYSA-N	-1	0	169.202	-0.980	50	0		ABAARM
O=C([O-])Cn1nnc(C2CC2)n1	238631348	566282660	/nfs/dbraw/zinc/28/26/60/566282660.db2.gz	YDMSSGUAMXYSSA-UHFFFAOYSA-N	-1	0	168.156	-0.365	50	0		ABAARM
Cn1[n-]c(C(F)(F)F)nc1=NN	1267971632	1170151389	/nfs/dbraw/zinc/15/13/89/1170151389.db2.gz	RLGFRAHZQXGWNN-UHFFFAOYSA-N	-1	0	181.121	-0.459	50	0		ABAARM
CN(C(=O)C1CC1)c1nnn[n-]1	1338076319	1170406415	/nfs/dbraw/zinc/40/64/15/1170406415.db2.gz	NYOXPARFTGZUPO-UHFFFAOYSA-N	-1	0	167.172	-0.428	50	0		ABAARM
C=CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-]	885389184	980211279	/nfs/dbraw/zinc/21/12/79/980211279.db2.gz	DZHMICZSVLTZNU-BDINMYNLSA-N	-1	0	181.191	-0.039	50	0		ABAARM
O=c1cc([O-])nc2[nH]ccn12	22057697	571687834	/nfs/dbraw/zinc/68/78/34/571687834.db2.gz	ZPULZZLQMIVJBJ-UHFFFAOYSA-N	-1	0	151.125	-0.272	50	0	in-vitro	ABAARM
CCOC(=O)c1nc(CO)n[n-]1	71049036	571769645	/nfs/dbraw/zinc/76/96/45/571769645.db2.gz	NTZLFUNKQLLFRM-UHFFFAOYSA-N	-1	0	171.156	-0.526	50	0		ABAARM
CC1(C)OC[C@H]([C@H](O)C(=O)[O-])O1	4521618	571825859	/nfs/dbraw/zinc/82/58/59/571825859.db2.gz	QJOVXYPGARVTQY-UHNVWZDZSA-N	-1	0	176.168	-0.417	50	0		ABAARM
C[C@H]1CC[C@@H](C(=O)[O-])C(=O)N1	38350240	571842995	/nfs/dbraw/zinc/84/29/95/571842995.db2.gz	NJLJEJJWWGMNFM-CRCLSJGQSA-N	-1	0	157.169	-0.014	50	0		ABAARM
C[C@@H]1CC[C@@H](C(=O)[O-])C(=O)N1	38350238	571844126	/nfs/dbraw/zinc/84/41/26/571844126.db2.gz	NJLJEJJWWGMNFM-RFZPGFLSSA-N	-1	0	157.169	-0.014	50	0		ABAARM
C[C@@H]1CC[C@H](C(=O)[O-])C(=O)N1	38350234	571844532	/nfs/dbraw/zinc/84/45/32/571844532.db2.gz	NJLJEJJWWGMNFM-UHNVWZDZSA-N	-1	0	157.169	-0.014	50	0		ABAARM
C[C@H]1CC[C@H](C(=O)[O-])C(=O)N1	38350235	571844558	/nfs/dbraw/zinc/84/45/58/571844558.db2.gz	NJLJEJJWWGMNFM-WHFBIAKZSA-N	-1	0	157.169	-0.014	50	0		ABAARM
CSc1nc(=O)n(C)c(=O)[n-]1	39250753	571916904	/nfs/dbraw/zinc/91/69/04/571916904.db2.gz	NHOUNTPDGFGWGU-UHFFFAOYSA-N	-1	0	173.197	-0.810	50	0		ABAARM
NC(=O)c1cc(C(=O)[O-])n[nH]1	139816562	571974844	/nfs/dbraw/zinc/97/48/44/571974844.db2.gz	BOHBEMLNBWHEIL-UHFFFAOYSA-N	-1	0	155.113	-0.793	50	0		ABAARM
O=C([O-])[C@H]1CCNO1	33903079	572046033	/nfs/dbraw/zinc/04/60/33/572046033.db2.gz	AHKFLJODSRVDLO-GSVOUGTGSA-N	-1	0	117.104	-0.636	50	0		ABAARM
O=C([O-])[C@@H]1CCNO1	33903078	572046100	/nfs/dbraw/zinc/04/61/00/572046100.db2.gz	AHKFLJODSRVDLO-VKHMYHEASA-N	-1	0	117.104	-0.636	50	0		ABAARM
O=C([O-])CC[n+]1cc([O-])ccc1CO	114353369	572102326	/nfs/dbraw/zinc/10/23/26/572102326.db2.gz	QBQINQFLFFWDOV-UHFFFAOYSA-O	-1	0	198.198	-0.353	50	0		ABAARM
CC[C@H](C(=O)[O-])N1C(=O)CCC1=O	35186573	572133423	/nfs/dbraw/zinc/13/34/23/572133423.db2.gz	ZDNGLXCKYXBSRI-RXMQYKEDSA-N	-1	0	185.179	-0.001	50	0		ABAARM
CC[C@](C)(O)[C@H](O)C(=O)[O-]	901926	572154353	/nfs/dbraw/zinc/15/43/53/572154353.db2.gz	PDGXJDXVGMHUIR-XINAWCOVSA-N	-1	0	148.158	-0.407	50	0	in-vivo	ABAARM
CC[C@@](C)(O)[C@@H](O)C(=O)[O-]	895982	572154753	/nfs/dbraw/zinc/15/47/53/572154753.db2.gz	PDGXJDXVGMHUIR-UJURSFKZSA-N	-1	0	148.158	-0.407	50	0	endogenous,in-man	ABAARM
O=C([O-])c1c2c(n[nH]c1=O)CCC2	77060163	572654767	/nfs/dbraw/zinc/65/47/67/572654767.db2.gz	XBMUYMQBFDJKOQ-UHFFFAOYSA-N	-1	0	180.163	-0.043	50	0		ABAARM
Cn1cnc(C(=O)[O-])c1C=O	74342986	572673929	/nfs/dbraw/zinc/67/39/29/572673929.db2.gz	KLBLNTLILPDTFY-UHFFFAOYSA-N	-1	0	154.125	-0.069	50	0		ABAARM
COC(=O)Cn1cc(C(=O)[O-])cn1	238404080	572674192	/nfs/dbraw/zinc/67/41/92/572674192.db2.gz	PDRHNHDNTRAMEL-UHFFFAOYSA-N	-1	0	184.151	-0.246	50	0		ABAARM
CCc1nn2c(=O)c(N)c(C)nc2[n-]1	105601758	572760629	/nfs/dbraw/zinc/76/06/29/572760629.db2.gz	ATTSZSWZOXAVSL-UHFFFAOYSA-N	-1	0	193.210	-0.129	50	0		ABAARM
O=C([O-])C(=O)Nc1ncc[nH]1	82457974	573055946	/nfs/dbraw/zinc/05/59/46/573055946.db2.gz	DQKBZABGRQKXHC-UHFFFAOYSA-N	-1	0	155.113	-0.567	50	0		ABAARM
CC(=O)C[C@@H](NC(C)=O)C(=O)[O-]	88077389	573065654	/nfs/dbraw/zinc/06/56/54/573065654.db2.gz	YXNUVQQLAIUUGG-ZCFIWIBFSA-N	-1	0	173.168	-0.445	50	0		ABAARM
O=C([O-])[C@H](O)C1(O)CCC1	104732103	573223414	/nfs/dbraw/zinc/22/34/14/573223414.db2.gz	KNBCZPQLRVXXCE-BYPYZUCNSA-N	-1	0	146.142	-0.653	50	0		ABAARM
C[C@H]1C(=O)N(CC(=O)[O-])C(=O)[C@@H]1C	86016373	573232775	/nfs/dbraw/zinc/23/27/75/573232775.db2.gz	HKLUUCPPHRXGEY-RFZPGFLSSA-N	-1	0	185.179	-0.288	50	0		ABAARM
CCOC(=O)c1c[n-]n(C)c1=O	136450758	573444762	/nfs/dbraw/zinc/44/47/62/573444762.db2.gz	YKENTGBQCDMCNF-UHFFFAOYSA-N	-1	0	170.168	-0.110	50	0		ABAARM
COC(=O)c1cn(CC(=O)[O-])cn1	211753491	573888472	/nfs/dbraw/zinc/88/84/72/573888472.db2.gz	CRLDTZUUKYRACA-UHFFFAOYSA-N	-1	0	184.151	-0.246	50	0		ABAARM
O=C([O-])C1CN(CCF)C1	87776372	574031255	/nfs/dbraw/zinc/03/12/55/574031255.db2.gz	SMJMJAKGWWQICV-UHFFFAOYSA-N	-1	0	147.149	-0.028	50	0		ABAARM
C[C@@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-]	1677331	574411390	/nfs/dbraw/zinc/41/13/90/574411390.db2.gz	LXRUAYBIUSUULX-GBXIJSLDSA-N	-1	0	147.130	-0.881	50	0	endogenous,in-vitro	ABAARM
C[C@@H](C(=O)[O-])[C@@H]([NH3+])C(=O)[O-]	1677333	574411391	/nfs/dbraw/zinc/41/13/91/574411391.db2.gz	LXRUAYBIUSUULX-PWNYCUMCSA-N	-1	0	147.130	-0.881	50	0	endogenous,in-vitro	ABAARM
NC(=O)N1CCC[C@@H]1C(=O)[O-]	403626	574411043	/nfs/dbraw/zinc/41/10/43/574411043.db2.gz	RTNFBJXLYMERBB-SCSAIBSYSA-N	-1	0	158.157	-0.386	50	0	endogenous,in-vitro	ABAARM
CC(C)[C@H](NC=O)C(=O)[O-]	398891	574411047	/nfs/dbraw/zinc/41/10/47/574411047.db2.gz	QBYYLBWFBPAOKU-YFKPBYRVSA-N	-1	0	145.158	-0.158	50	0	endogenous,in-vitro	ABAARM
NC(=O)N1CCC[C@H]1C(=O)[O-]	403625	574411049	/nfs/dbraw/zinc/41/10/49/574411049.db2.gz	RTNFBJXLYMERBB-BYPYZUCNSA-N	-1	0	158.157	-0.386	50	0	endogenous,in-vitro	ABAARM
C[C@H](C(=O)[O-])[C@H]([NH3+])C(=O)[O-]	901781	574411128	/nfs/dbraw/zinc/41/11/28/574411128.db2.gz	LXRUAYBIUSUULX-HRFVKAFMSA-N	-1	0	147.130	-0.881	50	0	endogenous,in-vivo	ABAARM
[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]	1482113	574411147	/nfs/dbraw/zinc/41/11/47/574411147.db2.gz	WHUUTDBJXJRKMK-VKHMYHEASA-N	-1	0	147.130	-0.737	50	0	endogenous,fda	ABAARM
O=CN1CCC[C@@H]1C(=O)[O-]	1620977	574411314	/nfs/dbraw/zinc/41/13/14/574411314.db2.gz	DHDRGOURKDLAOT-RXMQYKEDSA-N	-1	0	143.142	-0.308	50	0	endogenous,in-vitro	ABAARM
O=CN1CCC[C@H]1C(=O)[O-]	2033577	574411716	/nfs/dbraw/zinc/41/17/16/574411716.db2.gz	DHDRGOURKDLAOT-YFKPBYRVSA-N	-1	0	143.142	-0.308	50	0	endogenous,in-vitro	ABAARM
CSCC[C@H](NC(N)=O)C(=O)[O-]	2087308	574411793	/nfs/dbraw/zinc/41/17/93/574411793.db2.gz	DEWDMTSMCKXBNP-BYPYZUCNSA-N	-1	0	192.240	-0.139	50	0	endogenous,in-vitro	ABAARM
CC(C)[C@@H](NC=O)C(=O)[O-]	4759557	574412393	/nfs/dbraw/zinc/41/23/93/574412393.db2.gz	QBYYLBWFBPAOKU-RXMQYKEDSA-N	-1	0	145.158	-0.158	50	0	endogenous,in-vitro	ABAARM
O=CN[C@@H](Cc1c[nH]cn1)C(=O)[O-]	35024675	574414312	/nfs/dbraw/zinc/41/43/12/574414312.db2.gz	WFQVSLVQIFFQQN-LURJTMIESA-N	-1	0	183.167	-0.849	50	0	endogenous,in-vitro	ABAARM
C[C@H](NC(N)=O)C(=O)[O-]	82071076	574416615	/nfs/dbraw/zinc/41/66/15/574416615.db2.gz	LUSWEUMSEVLFEQ-REOHCLBHSA-N	-1	0	132.119	-0.458	50	0	endogenous,in-vitro	ABAARM
CCc1nn[n-]n1	5599579	1450051479	/nfs/dbraw/zinc/05/14/79/1450051479.db2.gz	KYRMPMCAOPMOIR-UHFFFAOYSA-N	-1	0	98.109	-0.238	50	0	in-vitro	ABAARM
C[C@H]([NH2+]CC(=O)[O-])C(=O)[O-]	3884275	486708971	/nfs/dbraw/zinc/70/89/71/486708971.db2.gz	XYUPSBLFPTWJLC-VKHMYHEASA-N	-1	0	147.130	-0.866	50	0	in-vitro	ABAARM
O=C([O-])c1no[nH]c1=O	6523895	486710335	/nfs/dbraw/zinc/71/03/35/486710335.db2.gz	IBRWUZLLHSXPKL-UHFFFAOYSA-N	-1	0	130.059	-0.527	50	0	in-vivo	ABAARM
COC(=O)c1cn(C)c(CC(=O)[O-])n1	670429244	486740395	/nfs/dbraw/zinc/74/03/95/486740395.db2.gz	LXDCMBYXTJVMRU-UHFFFAOYSA-N	-1	0	198.178	-0.166	50	0		ABAARM
C[C@H](C(=O)[O-])C(=O)N1CCOCC1	77273430	486801932	/nfs/dbraw/zinc/80/19/32/486801932.db2.gz	BZCQHXIZCUORBX-LURJTMIESA-N	-1	0	187.195	-0.434	50	0		ABAARM
COC(=O)c1n[nH]cc1C(=O)[O-]	107332230	486921261	/nfs/dbraw/zinc/92/12/61/486921261.db2.gz	GOPGMFSISWROPX-UHFFFAOYSA-N	-1	0	170.124	-0.106	50	0		ABAARM