smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)[N-]C[C@](C)(O)C(=O)[O-])nn1	ZINC000711620067	955056293	/nfs/dbraw/zinc/05/62/93/955056293.db2.gz	DJQMZTQAVGVJQQ-VIFPVBQESA-N	-2	3	275.286	-1.101	10	0		CAAEHL
CC[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])C(=O)NC	ZINC000700441867	976958288	/nfs/dbraw/zinc/95/82/88/976958288.db2.gz	DGTQVZQXRBXZKQ-ZCFIWIBFSA-N	-2	3	290.301	-1.089	10	0		CAAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-][C@@H]1CCOC[C@H]1O	ZINC000706772143	977361579	/nfs/dbraw/zinc/36/15/79/977361579.db2.gz	JFAYKMHTASCDDV-RNFRBKRXSA-N	-2	3	291.285	-1.464	10	0		CAAEHL
NC(=O)CC[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000050026916	571765824	/nfs/dbraw/zinc/76/58/24/571765824.db2.gz	OWOFCNWTMWOOJJ-NTSWFWBYSA-N	-2	3	275.261	-1.987	10	0	endogenous,in-man	CAAEHL
N[C@@H](CSCS(=O)(=O)C[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000012153673	303449564	/nfs/dbraw/zinc/44/95/64/303449564.db2.gz	FUSRIFABMMOUAA-WHFBIAKZSA-N	-2	3	287.315	-2.051	10	0		CAAEHL
O=C([O-])C[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000026468827	304074407	/nfs/dbraw/zinc/07/44/07/304074407.db2.gz	AVXGJTCSQRUADR-NTSWFWBYSA-N	-2	3	251.260	-1.309	10	0		CAAEHL
C[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000001914403	372760021	/nfs/dbraw/zinc/76/00/21/372760021.db2.gz	UGEPSJNLORCRBO-UHFFFAOYSA-N	-3	3	263.123	-1.060	10	0	in-man	CAAEHL
C[C@H](O)[C@H](O)c1nc2c(nc(N)[n-]c2=O)[n-]c1=O	ZINC000014515280	372823095	/nfs/dbraw/zinc/82/30/95/372823095.db2.gz	IZMMJLZUJAZKES-VHUNDSFISA-N	-2	3	253.218	-1.997	10	0		CAAEHL
C[C@H](O)[C@H]([N-]S(=O)(=O)c1cn(C)cn1)C(=O)[O-]	ZINC000052096042	372847120	/nfs/dbraw/zinc/84/71/20/372847120.db2.gz	HGBVGAWAZUSBAU-FSPLSTOPSA-N	-2	3	263.275	-1.468	10	0		CAAEHL
COC[C@@H](C)S(=O)(=O)[N-]C1(C(=O)[O-])COC1	ZINC000309682091	373029615	/nfs/dbraw/zinc/02/96/15/373029615.db2.gz	NJCQUVQQIQZRME-ZCFIWIBFSA-N	-2	3	253.276	-1.206	10	0		CAAEHL
N[C@@H]1[C@@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000616584058	373192411	/nfs/dbraw/zinc/19/24/11/373192411.db2.gz	XHMJOUIAFHJHBW-RDQKPOQOSA-N	-2	3	259.151	-3.138	10	0		CAAEHL
NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000003869331	374143156	/nfs/dbraw/zinc/14/31/56/374143156.db2.gz	OBQMLSFOUZUIOB-RAZZTCBWSA-N	-2	3	286.177	-3.383	10	0	in-vitro	CAAEHL
Cc1nc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)cn1C	ZINC000050253077	545624948	/nfs/dbraw/zinc/62/49/48/545624948.db2.gz	KLGAURNDDZXJCI-SVGQVSJJSA-N	-2	3	277.302	-1.159	10	0		CAAEHL
Cc1nc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H](C)O)cn1C	ZINC000050253081	545624981	/nfs/dbraw/zinc/62/49/81/545624981.db2.gz	KLGAURNDDZXJCI-YLWLKBPMSA-N	-2	3	277.302	-1.159	10	0		CAAEHL
CCOCCS(=O)(=O)[N-]C1(C(=O)[O-])COC1	ZINC000309720261	286122846	/nfs/dbraw/zinc/12/28/46/286122846.db2.gz	BPERLYICMZEKPJ-UHFFFAOYSA-N	-2	3	253.276	-1.204	10	0		CAAEHL
NC(=O)C[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000005112939	170067037	/nfs/dbraw/zinc/06/70/37/170067037.db2.gz	TUTIHHSZKFBMHM-RFZPGFLSSA-N	-2	3	261.234	-2.377	10	0	endogenous,in-man	CAAEHL
CSCC[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244569	171097580	/nfs/dbraw/zinc/09/75/80/171097580.db2.gz	VOFNPQUMWNPKRP-LURJTMIESA-N	-2	3	287.297	-1.001	10	0		CAAEHL
C[C@@H](O)[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244571	171097600	/nfs/dbraw/zinc/09/76/00/171097600.db2.gz	WLJLGPGWMJMMCY-NQXXGFSBSA-N	-2	3	257.202	-2.373	10	0		CAAEHL
O=C([O-])[C@H]1CCCN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244601	171097842	/nfs/dbraw/zinc/09/78/42/171097842.db2.gz	QUWZSCADQMCUFG-ZCFIWIBFSA-N	-2	3	253.214	-1.248	10	0		CAAEHL
CC[C@H]([N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000035233158	172073172	/nfs/dbraw/zinc/07/31/72/172073172.db2.gz	LPKAIFPKICZKMM-BYPYZUCNSA-N	-3	3	277.258	-1.795	10	0		CAAEHL
COC([O-])=NC(=O)CN1CCN(CC(=O)[O-])CC1	ZINC000035680519	172351733	/nfs/dbraw/zinc/35/17/33/172351733.db2.gz	YYGNGXWLDVTTSR-UHFFFAOYSA-N	-2	3	259.262	-1.429	10	0		CAAEHL
CC(N(CO)CO)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000038634847	174150061	/nfs/dbraw/zinc/15/00/61/174150061.db2.gz	QXVJRDMNUOAUNI-UHFFFAOYSA-N	-4	3	265.095	-1.783	10	0		CAAEHL
N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)NCC(=O)[O-]	ZINC000039805878	174172923	/nfs/dbraw/zinc/17/29/23/174172923.db2.gz	OAGVHWYIBZMWLA-YFKPBYRVSA-N	-2	3	261.234	-2.505	10	0		CAAEHL
COCC[C@@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000052809510	521824027	/nfs/dbraw/zinc/82/40/27/521824027.db2.gz	TYOWVMVAMSTZLU-RNFRBKRXSA-N	-2	3	262.262	-1.216	10	0		CAAEHL
N[C@H](CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003870802	560190829	/nfs/dbraw/zinc/19/08/29/560190829.db2.gz	LBNVXZROMBUNNQ-ARQDHWQXSA-N	-2	3	261.167	-3.502	10	0	in-vitro,metabolite	CAAEHL
N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033980257	571748670	/nfs/dbraw/zinc/74/86/70/571748670.db2.gz	VHOLZZKNEBBHTH-SFYZADRCSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033980257	571748672	/nfs/dbraw/zinc/74/86/72/571748672.db2.gz	VHOLZZKNEBBHTH-SFYZADRCSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000033995507	571749091	/nfs/dbraw/zinc/74/90/91/571749091.db2.gz	HKTRDWYCAUTRRL-JGVFFNPUSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000033995507	571749096	/nfs/dbraw/zinc/74/90/96/571749096.db2.gz	HKTRDWYCAUTRRL-JGVFFNPUSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@H](CC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000034349842	571751627	/nfs/dbraw/zinc/75/16/27/571751627.db2.gz	HSPSXROIMXIJQW-RNFRBKRXSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-man	CAAEHL
N[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000034349841	571751695	/nfs/dbraw/zinc/75/16/95/571751695.db2.gz	HSPSXROIMXIJQW-RQJHMYQMSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-man	CAAEHL
NC(=O)CC[C@@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000050027588	571768351	/nfs/dbraw/zinc/76/83/51/571768351.db2.gz	OWOFCNWTMWOOJJ-PHDIDXHHSA-N	-2	3	275.261	-1.987	10	0	endogenous,in-man	CAAEHL
N[C@@H](CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]	ZINC000035146933	574414299	/nfs/dbraw/zinc/41/42/99/574414299.db2.gz	KABYBYFUSGXITA-NKWVEPMBSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-vitro	CAAEHL
COCC(COC)S(=O)(=O)[N-]C[C@@](C)(O)C(=O)[O-]	ZINC000711187318	955035354	/nfs/dbraw/zinc/03/53/54/955035354.db2.gz	BBNRVHAEWZAYLB-SECBINFHSA-N	-2	3	285.318	-1.597	10	0		CAAEHL
CC[C@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])C(=O)NC	ZINC000700441866	976958690	/nfs/dbraw/zinc/95/86/90/976958690.db2.gz	DGTQVZQXRBXZKQ-LURJTMIESA-N	-2	3	290.301	-1.089	10	0		CAAEHL
Cc1ccc(S(=O)(=O)[N-]C[C@H](O)C(=O)[O-])nn1	ZINC000711619075	977556239	/nfs/dbraw/zinc/55/62/39/977556239.db2.gz	DWANGBXGVOYGFZ-LURJTMIESA-N	-2	3	261.259	-1.491	10	0		CAAEHL
O=C([O-])C1([N-]S(=O)(=O)[C@H]2CCOC2)COC1	ZINC000372260199	304033541	/nfs/dbraw/zinc/03/35/41/304033541.db2.gz	GYLFXSPQLHFJHE-LURJTMIESA-N	-2	3	251.260	-1.452	10	0		CAAEHL
O=C([O-])C1([N-]S(=O)(=O)[C@@H]2CCOC2)COC1	ZINC000372260200	304033570	/nfs/dbraw/zinc/03/35/70/304033570.db2.gz	GYLFXSPQLHFJHE-ZCFIWIBFSA-N	-2	3	251.260	-1.452	10	0		CAAEHL
O=C([O-])C[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000026468834	304082193	/nfs/dbraw/zinc/08/21/93/304082193.db2.gz	AVXGJTCSQRUADR-WDSKDSINSA-N	-2	3	251.260	-1.309	10	0		CAAEHL
C[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000001576484	372755462	/nfs/dbraw/zinc/75/54/62/372755462.db2.gz	RUFHOVYUYSNDNY-DSYKOEDSSA-N	-2	3	289.288	-1.728	10	0		CAAEHL
N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002391078	372762162	/nfs/dbraw/zinc/76/21/62/372762162.db2.gz	VHOLZZKNEBBHTH-YUMQZZPRSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002391078	372762173	/nfs/dbraw/zinc/76/21/73/372762173.db2.gz	VHOLZZKNEBBHTH-YUMQZZPRSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000004096203	372767945	/nfs/dbraw/zinc/76/79/45/372767945.db2.gz	YMJBYRVFGYXULK-DVKNGEFBSA-N	-2	3	259.151	-3.138	10	0	in-vitro	CAAEHL
C[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000039830353	372836929	/nfs/dbraw/zinc/83/69/29/372836929.db2.gz	NJIKKGUVGUBICV-ZLUOBGJFSA-N	-2	3	291.260	-3.145	10	0		CAAEHL
O=S(=O)([O-])[N-][C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000616583397	373190429	/nfs/dbraw/zinc/19/04/29/373190429.db2.gz	PRDZVHCOEWJPOB-RDQKPOQOSA-N	-2	3	259.236	-3.821	10	0		CAAEHL
N[C@@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@H](O)[C@H]1O	ZINC000012503060	373354742	/nfs/dbraw/zinc/35/47/42/373354742.db2.gz	YMJBYRVFGYXULK-QBFJYBIGSA-N	-2	3	259.151	-3.138	10	0		CAAEHL
O=S(=O)([O-])[N-][C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000221554276	373638051	/nfs/dbraw/zinc/63/80/51/373638051.db2.gz	PRDZVHCOEWJPOB-MDMQIMBFSA-N	-2	3	259.236	-3.821	10	0		CAAEHL
N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(=O)([O-])[O-]	ZINC000035924159	373714621	/nfs/dbraw/zinc/71/46/21/373714621.db2.gz	YMJBYRVFGYXULK-AIECOIEWSA-N	-2	3	259.151	-3.138	10	0	in-vitro	CAAEHL
Cn1c(=O)c2nc(CC(=O)[O-])c(=O)[n-]c2n(C)c1=O	ZINC000584658759	373660582	/nfs/dbraw/zinc/66/05/82/373660582.db2.gz	OBOJXELGZIWNPD-UHFFFAOYSA-N	-2	3	266.213	-2.052	10	0		CAAEHL
COC(=O)C=C1[N-]S(=O)(=O)C(C(=O)OC)=C1[O-]	ZINC000584659279	373660931	/nfs/dbraw/zinc/66/09/31/373660931.db2.gz	BYYFVXTXLVOTLO-ARJAWSKDSA-N	-2	3	263.227	-1.081	10	0		CAAEHL
C[C@H](N)C(=O)N[C@H](C(=O)[O-])n1cc(F)c(=O)[n-]c1=O	ZINC000003617719	374041369	/nfs/dbraw/zinc/04/13/69/374041369.db2.gz	KIKHXLDDKLVSNQ-UCORVYFPSA-N	-2	3	274.208	-2.278	10	0		CAAEHL
C[C@H](N)C(=O)N[C@@H](C(=O)[O-])n1cc(F)c(=O)[n-]c1=O	ZINC000003617717	374041506	/nfs/dbraw/zinc/04/15/06/374041506.db2.gz	KIKHXLDDKLVSNQ-WVZVXSGGSA-N	-2	3	274.208	-2.278	10	0		CAAEHL
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013520692	374042192	/nfs/dbraw/zinc/04/21/92/374042192.db2.gz	DKJPOZOEBONHFS-ZLUOBGJFSA-N	-2	3	275.261	-2.118	10	0	in-vitro	CAAEHL
N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1OP(=O)([O-])[O-]	ZINC000077293101	374074125	/nfs/dbraw/zinc/07/41/25/374074125.db2.gz	YMJBYRVFGYXULK-YDMGZANHSA-N	-2	3	259.151	-3.138	10	0	in-vitro	CAAEHL
Cc1nc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H](C)O)cn1C	ZINC000050253079	545624944	/nfs/dbraw/zinc/62/49/44/545624944.db2.gz	KLGAURNDDZXJCI-XNCJUZBTSA-N	-2	3	277.302	-1.159	10	0		CAAEHL
NC(=O)C[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000005112924	170067107	/nfs/dbraw/zinc/06/71/07/170067107.db2.gz	TUTIHHSZKFBMHM-CRCLSJGQSA-N	-2	3	261.234	-2.377	10	0	endogenous,in-man	CAAEHL
NC(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000005112923	170067163	/nfs/dbraw/zinc/06/71/63/170067163.db2.gz	TUTIHHSZKFBMHM-WHFBIAKZSA-N	-2	3	261.234	-2.377	10	0	endogenous,in-man	CAAEHL
C[C@H](O)[C@@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)C(=O)[O-]	ZINC000019470477	170804331	/nfs/dbraw/zinc/80/43/31/170804331.db2.gz	JQZDEYLILHBFCU-BBIVZNJYSA-N	-2	3	257.202	-1.961	10	0		CAAEHL
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244631	171097471	/nfs/dbraw/zinc/09/74/71/171097471.db2.gz	FFJQQRSFOILQSJ-UJURSFKZSA-N	-2	3	269.213	-2.277	10	0		CAAEHL
O=C([O-])[C@@H]1CSCN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244664	171097570	/nfs/dbraw/zinc/09/75/70/171097570.db2.gz	FDCNMZDJLSPBEL-YFKPBYRVSA-N	-2	3	271.254	-1.337	10	0		CAAEHL
C[C@H](O)[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244577	171097646	/nfs/dbraw/zinc/09/76/46/171097646.db2.gz	WLJLGPGWMJMMCY-UCORVYFPSA-N	-2	3	257.202	-2.373	10	0		CAAEHL
CSCC[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244567	171097783	/nfs/dbraw/zinc/09/77/83/171097783.db2.gz	VOFNPQUMWNPKRP-ZCFIWIBFSA-N	-2	3	287.297	-1.001	10	0		CAAEHL
C[C@H](O)[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244573	171097947	/nfs/dbraw/zinc/09/79/47/171097947.db2.gz	WLJLGPGWMJMMCY-WVZVXSGGSA-N	-2	3	257.202	-2.373	10	0		CAAEHL
CC[C@@H](CO)[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000035610164	172295658	/nfs/dbraw/zinc/29/56/58/172295658.db2.gz	AYNGTTZYEPTOMW-YFKPBYRVSA-N	-2	3	263.275	-1.888	10	0		CAAEHL
COC([O-])=NC(=O)CN1CCN(CCC(=O)[O-])CC1	ZINC000035687140	172354101	/nfs/dbraw/zinc/35/41/01/172354101.db2.gz	TWJCSTDQZFIZMV-UHFFFAOYSA-N	-2	3	273.289	-1.039	10	0		CAAEHL
COC(=O)[N-]C(=O)CN1CCN(CCC(=O)[O-])CC1	ZINC000035687140	172354103	/nfs/dbraw/zinc/35/41/03/172354103.db2.gz	TWJCSTDQZFIZMV-UHFFFAOYSA-N	-2	3	273.289	-1.039	10	0		CAAEHL
CN(CCCC(=O)[O-])S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000037420526	173197609	/nfs/dbraw/zinc/19/76/09/173197609.db2.gz	PKHYZVOZEFAENY-UHFFFAOYSA-N	-2	3	291.285	-1.452	10	0		CAAEHL
NC(=[NH2+])NCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000040425156	174258850	/nfs/dbraw/zinc/25/88/50/174258850.db2.gz	ZZHOMRYFXNLXOZ-UHFFFAOYSA-N	-3	3	263.083	-2.529	10	0	in-vitro	CAAEHL
COC(=O)[C@H](C)S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H](C)O	ZINC000042536889	174783811	/nfs/dbraw/zinc/78/38/11/174783811.db2.gz	IVHXULSAOITSIG-HCWXCVPCSA-N	-2	3	269.275	-1.699	10	0		CAAEHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]C[C@@H](O)C2CC2)c[nH]1	ZINC000071304382	176115113	/nfs/dbraw/zinc/11/51/13/176115113.db2.gz	JLDKILVIVBFKNL-ZCFIWIBFSA-N	-2	3	275.286	-1.888	10	0		CAAEHL
NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000004096219	303367191	/nfs/dbraw/zinc/36/71/91/303367191.db2.gz	OBQMLSFOUZUIOB-VYNVVFCLSA-N	-2	3	286.177	-3.383	10	0		CAAEHL
NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004096220	303367389	/nfs/dbraw/zinc/36/73/89/303367389.db2.gz	OBQMLSFOUZUIOB-SHUUEZRQSA-N	-2	3	286.177	-3.383	10	0	endogenous,in-man	CAAEHL
COCC[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000052809508	521824607	/nfs/dbraw/zinc/82/46/07/521824607.db2.gz	TYOWVMVAMSTZLU-RQJHMYQMSA-N	-2	3	262.262	-1.216	10	0		CAAEHL
COC(=O)[C@H](C)[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000049498936	523885452	/nfs/dbraw/zinc/88/54/52/523885452.db2.gz	NPQLUZNIGOJELE-BYPYZUCNSA-N	-2	3	277.258	-2.097	10	0		CAAEHL
C[C@H]([N-]S(=O)(=O)c1cnc(N)nc1)c1nn[n-]n1	ZINC000050672621	525513912	/nfs/dbraw/zinc/51/39/12/525513912.db2.gz	DXBBARGOVSZSDE-BYPYZUCNSA-N	-2	3	270.278	-1.389	10	0		CAAEHL
C[C@H](O)[C@@H]([N-]S(=O)(=O)c1cn(C)cn1)C(=O)[O-]	ZINC000052096044	525831424	/nfs/dbraw/zinc/83/14/24/525831424.db2.gz	HGBVGAWAZUSBAU-CAHLUQPWSA-N	-2	3	263.275	-1.468	10	0		CAAEHL
N[C@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000003869945	560190610	/nfs/dbraw/zinc/19/06/10/560190610.db2.gz	YMJBYRVFGYXULK-XKTQNOIPSA-N	-2	3	259.151	-3.138	10	0	in-vitro,metabolite	CAAEHL
[NH3+][C@H](CCCNC(=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000005975483	560204100	/nfs/dbraw/zinc/20/41/00/560204100.db2.gz	FCIHAQFHXJOLIF-RXMQYKEDSA-N	-2	3	254.179	-1.528	10	0	in-vitro,metabolite	CAAEHL
N[C@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O	ZINC000013551955	560219845	/nfs/dbraw/zinc/21/98/45/560219845.db2.gz	XHMJOUIAFHJHBW-RXRWUWDJSA-N	-2	3	259.151	-3.138	10	0	in-vitro	CAAEHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000013541400	571703704	/nfs/dbraw/zinc/70/37/04/571703704.db2.gz	HKTRDWYCAUTRRL-YUMQZZPRSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000013541400	571703708	/nfs/dbraw/zinc/70/37/08/571703708.db2.gz	HKTRDWYCAUTRRL-YUMQZZPRSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000033995506	571748626	/nfs/dbraw/zinc/74/86/26/571748626.db2.gz	HKTRDWYCAUTRRL-HTQZYQBOSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000033995506	571748630	/nfs/dbraw/zinc/74/86/30/571748630.db2.gz	HKTRDWYCAUTRRL-HTQZYQBOSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000033995175	571748652	/nfs/dbraw/zinc/74/86/52/571748652.db2.gz	MDCTVRUPVLZSPG-RQJHMYQMSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-man	CAAEHL
N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000033995175	571748654	/nfs/dbraw/zinc/74/86/54/571748654.db2.gz	MDCTVRUPVLZSPG-RQJHMYQMSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-man	CAAEHL
N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000033995177	571748947	/nfs/dbraw/zinc/74/89/47/571748947.db2.gz	MDCTVRUPVLZSPG-RNFRBKRXSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-man	CAAEHL
N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000033995177	571748951	/nfs/dbraw/zinc/74/89/51/571748951.db2.gz	MDCTVRUPVLZSPG-RNFRBKRXSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-man	CAAEHL
N[C@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000032839129	571744803	/nfs/dbraw/zinc/74/48/03/571744803.db2.gz	NRSOKLBABRGMGJ-RRKCRQDMSA-N	-2	3	260.246	-1.775	10	0	endogenous,in-man	CAAEHL
N[C@H](CCC(=O)[O-])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000032839133	571744858	/nfs/dbraw/zinc/74/48/58/571744858.db2.gz	NRSOKLBABRGMGJ-FSDSQADBSA-N	-2	3	260.246	-1.775	10	0	endogenous,in-man	CAAEHL
NC(=O)CC[C@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027194	571766147	/nfs/dbraw/zinc/76/61/47/571766147.db2.gz	MGHKSHCBDXNTHX-RITPCOANSA-N	-2	3	275.261	-1.987	10	0	endogenous,in-man	CAAEHL
NC(=O)CC[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000050027554	571768461	/nfs/dbraw/zinc/76/84/61/571768461.db2.gz	OWOFCNWTMWOOJJ-RITPCOANSA-N	-2	3	275.261	-1.987	10	0	endogenous,in-man	CAAEHL
N[C@H](CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]	ZINC000035146937	574414307	/nfs/dbraw/zinc/41/43/07/574414307.db2.gz	KABYBYFUSGXITA-RNFRBKRXSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-vitro	CAAEHL
N[C@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]	ZINC000035146935	574414325	/nfs/dbraw/zinc/41/43/25/574414325.db2.gz	KABYBYFUSGXITA-RQJHMYQMSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-vitro	CAAEHL
COCC(COC)S(=O)(=O)[N-]C[C@](C)(O)C(=O)[O-]	ZINC000711187320	955035497	/nfs/dbraw/zinc/03/54/97/955035497.db2.gz	BBNRVHAEWZAYLB-VIFPVBQESA-N	-2	3	285.318	-1.597	10	0		CAAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CC=CCO	ZINC000717441704	977900163	/nfs/dbraw/zinc/90/01/63/977900163.db2.gz	CTLHJXIDKXYWQC-OWOJBTEDSA-N	-2	3	261.259	-1.065	10	0		CAAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CC1(CO)COC1	ZINC000717689004	977908175	/nfs/dbraw/zinc/90/81/75/977908175.db2.gz	CCZIORXSCIUBGT-UHFFFAOYSA-N	-2	3	291.285	-1.605	10	0		CAAEHL
O=C([O-])[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O	ZINC000001571791	372755084	/nfs/dbraw/zinc/75/50/84/372755084.db2.gz	YALKLGGFZOUJBN-SOVPELCUSA-N	-2	3	282.212	-2.177	10	0	in-vitro	CAAEHL
O=S(=O)([O-])[N-][C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000002558712	373589673	/nfs/dbraw/zinc/58/96/73/373589673.db2.gz	PRDZVHCOEWJPOB-QYESYBIKSA-N	-2	3	259.236	-3.821	10	0		CAAEHL
O=P([O-])([O-])C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000584607604	373657984	/nfs/dbraw/zinc/65/79/84/373657984.db2.gz	SPMGFBFPGVDAAD-HYBKHIPXSA-N	-2	3	258.163	-3.402	10	0		CAAEHL
N[C@@H](CSCS(=O)(=O)C[C@@H](O)C(=O)[O-])C(=O)[O-]	ZINC000012153671	373663986	/nfs/dbraw/zinc/66/39/86/373663986.db2.gz	FUSRIFABMMOUAA-CRCLSJGQSA-N	-2	3	287.315	-2.051	10	0		CAAEHL
O=P([O-])([O-])C(O)(Cc1ncc[nH]1)P(=O)([O-])[O-]	ZINC000026738132	373671528	/nfs/dbraw/zinc/67/15/28/373671528.db2.gz	WRMDPPUVIXTZPX-UHFFFAOYSA-N	-4	3	272.090	-1.046	10	0		CAAEHL
N[C@@H](CCC(=O)[O-])C(=O)NCCS(=O)(=O)[O-]	ZINC000083398038	374039817	/nfs/dbraw/zinc/03/98/17/374039817.db2.gz	FZOTUKLXXDJLEN-YFKPBYRVSA-N	-2	3	254.264	-1.818	10	0		CAAEHL
N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1OP(=O)([O-])[O-]	ZINC000077293097	374075007	/nfs/dbraw/zinc/07/50/07/374075007.db2.gz	YMJBYRVFGYXULK-HGVZOGFYSA-N	-2	3	259.151	-3.138	10	0	in-vitro	CAAEHL
N[C@@H]1[C@H](O)O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003869798	374143381	/nfs/dbraw/zinc/14/33/81/374143381.db2.gz	XHMJOUIAFHJHBW-HGVZOGFYSA-N	-2	3	259.151	-3.138	10	0		CAAEHL
O=[N+]([O-])N=c1[n-]nc(Cc2[n-]c(=N[N+](=O)[O-])[n-][nH+]2)[n-]1	ZINC000016136391	170688439	/nfs/dbraw/zinc/68/84/39/170688439.db2.gz	DWQAWRKXYQMGEA-UHFFFAOYSA-N	-3	3	270.169	-1.279	10	0		CAAEHL
C[C@@H](O)[C@@H](NC(=O)c1cc(=O)[n-]c(=O)[nH]1)C(=O)[O-]	ZINC000019470475	170804349	/nfs/dbraw/zinc/80/43/49/170804349.db2.gz	JQZDEYLILHBFCU-AWFVSMACSA-N	-2	3	257.202	-1.961	10	0		CAAEHL
O=C([O-])[C@H]1CSCN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244666	171097588	/nfs/dbraw/zinc/09/75/88/171097588.db2.gz	FDCNMZDJLSPBEL-RXMQYKEDSA-N	-2	3	271.254	-1.337	10	0		CAAEHL
O=C([O-])[C@@H]1CCCN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244599	171097707	/nfs/dbraw/zinc/09/77/07/171097707.db2.gz	QUWZSCADQMCUFG-LURJTMIESA-N	-2	3	253.214	-1.248	10	0		CAAEHL
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244625	171097770	/nfs/dbraw/zinc/09/77/70/171097770.db2.gz	FFJQQRSFOILQSJ-XINAWCOVSA-N	-2	3	269.213	-2.277	10	0		CAAEHL
CC(C)[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244583	171097836	/nfs/dbraw/zinc/09/78/36/171097836.db2.gz	LMXVKHSKTRRIQN-ZCFIWIBFSA-N	-2	3	255.230	-1.098	10	0		CAAEHL
NC(=O)C[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244635	171098030	/nfs/dbraw/zinc/09/80/30/171098030.db2.gz	IPCQSYAPTUAVAY-BYPYZUCNSA-N	-2	3	270.201	-2.878	10	0		CAAEHL
C[C@@H](O)[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244575	171098077	/nfs/dbraw/zinc/09/80/77/171098077.db2.gz	WLJLGPGWMJMMCY-WUJLRWPWSA-N	-2	3	257.202	-2.373	10	0		CAAEHL
CC(C)[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244585	171098147	/nfs/dbraw/zinc/09/81/47/171098147.db2.gz	LMXVKHSKTRRIQN-LURJTMIESA-N	-2	3	255.230	-1.098	10	0		CAAEHL
CC[C@@H]([N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000035233159	172073139	/nfs/dbraw/zinc/07/31/39/172073139.db2.gz	LPKAIFPKICZKMM-SCSAIBSYSA-N	-3	3	277.258	-1.795	10	0		CAAEHL
O=C([O-])CNC(=O)CNC(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000035384251	172166797	/nfs/dbraw/zinc/16/67/97/172166797.db2.gz	GFZIGFYWEGHSKE-UHFFFAOYSA-N	-2	3	270.201	-3.006	10	0		CAAEHL
CC[C@H](CO)[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000035610165	172295610	/nfs/dbraw/zinc/29/56/10/172295610.db2.gz	AYNGTTZYEPTOMW-RXMQYKEDSA-N	-2	3	263.275	-1.888	10	0		CAAEHL
CC(C)(CO)[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000035610522	172296051	/nfs/dbraw/zinc/29/60/51/172296051.db2.gz	HLVWRHIPBBMUFV-UHFFFAOYSA-N	-2	3	263.275	-1.888	10	0		CAAEHL
O=C([O-])Cn1cc(NC(=O)c2c[nH]c(=O)[n-]c2=O)cn1	ZINC000038029817	174020960	/nfs/dbraw/zinc/02/09/60/174020960.db2.gz	JHZHNRSQEZALOO-UHFFFAOYSA-N	-2	3	279.212	-1.403	10	0		CAAEHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]C[C@H](O)C2CC2)c[nH]1	ZINC000071304381	176115143	/nfs/dbraw/zinc/11/51/43/176115143.db2.gz	JLDKILVIVBFKNL-LURJTMIESA-N	-2	3	275.286	-1.888	10	0		CAAEHL
COC[C@H](C)S(=O)(=O)[N-]C1(C(=O)[O-])COC1	ZINC000309682090	293058040	/nfs/dbraw/zinc/05/80/40/293058040.db2.gz	NJCQUVQQIQZRME-LURJTMIESA-N	-2	3	253.276	-1.206	10	0		CAAEHL
Nc1nc2c(c(=O)[n-]n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1	ZINC000031997189	303504204	/nfs/dbraw/zinc/50/42/04/303504204.db2.gz	WOPZTNNFXWZNJH-UBBGWMJQSA-N	-2	3	299.243	-3.393	10	0		CAAEHL
CC(=O)NCCn1c(=O)[n-]nc1SCC(=O)[O-]	ZINC000061591762	519668848	/nfs/dbraw/zinc/66/88/48/519668848.db2.gz	GXGAZFSDYVLVQE-UHFFFAOYSA-N	-2	3	260.275	-1.116	10	0		CAAEHL
COCC[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000052809509	521944260	/nfs/dbraw/zinc/94/42/60/521944260.db2.gz	TYOWVMVAMSTZLU-NKWVEPMBSA-N	-2	3	262.262	-1.216	10	0		CAAEHL
COC(=O)[C@@H](C)[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000049498938	523549951	/nfs/dbraw/zinc/54/99/51/523549951.db2.gz	NPQLUZNIGOJELE-SCSAIBSYSA-N	-2	3	277.258	-2.097	10	0		CAAEHL
C[C@@H]([N-]S(=O)(=O)c1cnc(N)nc1)c1nn[n-]n1	ZINC000050672622	525583475	/nfs/dbraw/zinc/58/34/75/525583475.db2.gz	DXBBARGOVSZSDE-SCSAIBSYSA-N	-2	3	270.278	-1.389	10	0		CAAEHL
Cc1nc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)c[nH]1	ZINC000070418542	527303452	/nfs/dbraw/zinc/30/34/52/527303452.db2.gz	CKCCDPUKJLTBFA-CLZZGJSISA-N	-2	3	263.275	-1.170	10	0		CAAEHL
Cc1nc(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@H](C)O)c[nH]1	ZINC000070418544	527303944	/nfs/dbraw/zinc/30/39/44/527303944.db2.gz	CKCCDPUKJLTBFA-MHTLYPKNSA-N	-2	3	263.275	-1.170	10	0		CAAEHL
Cc1nc(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@H](C)O)c[nH]1	ZINC000070418543	527305093	/nfs/dbraw/zinc/30/50/93/527305093.db2.gz	CKCCDPUKJLTBFA-FFWSUHOLSA-N	-2	3	263.275	-1.170	10	0		CAAEHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2nc[nH]n2)c[nH]1	ZINC000061844900	527446615	/nfs/dbraw/zinc/44/66/15/527446615.db2.gz	UUCNAMJXVVMSMG-UHFFFAOYSA-N	-2	3	258.219	-2.018	10	0		CAAEHL
N[C@@H]1[C@@H](O)[C@@H](O)O[C@H](COP(=O)([O-])[O-])[C@H]1O	ZINC000004102411	560196975	/nfs/dbraw/zinc/19/69/75/560196975.db2.gz	FNLHPZUNSZDBLN-RXRWUWDJSA-N	-2	3	259.151	-3.138	10	0	in-vitro	CAAEHL
N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033980258	571748530	/nfs/dbraw/zinc/74/85/30/571748530.db2.gz	VHOLZZKNEBBHTH-JGVFFNPUSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033980258	571748534	/nfs/dbraw/zinc/74/85/34/571748534.db2.gz	VHOLZZKNEBBHTH-JGVFFNPUSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033980259	571748597	/nfs/dbraw/zinc/74/85/97/571748597.db2.gz	VHOLZZKNEBBHTH-HTQZYQBOSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033980259	571748599	/nfs/dbraw/zinc/74/85/99/571748599.db2.gz	VHOLZZKNEBBHTH-HTQZYQBOSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000012494868	571694290	/nfs/dbraw/zinc/69/42/90/571694290.db2.gz	YMJBYRVFGYXULK-UKFBFLRUSA-N	-2	3	259.151	-3.138	10	0	endogenous,in-man	CAAEHL
NC(=O)CC[C@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000004533735	571687098	/nfs/dbraw/zinc/68/70/98/571687098.db2.gz	GSMPSRPMQQDRIB-UHNVWZDZSA-N	-2	3	261.234	-2.377	10	0	endogenous,in-man	CAAEHL
NC(=O)CC[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000004533737	571687114	/nfs/dbraw/zinc/68/71/14/571687114.db2.gz	GSMPSRPMQQDRIB-CRCLSJGQSA-N	-2	3	261.234	-2.377	10	0	endogenous,in-man	CAAEHL
NC(=O)CC[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000013515330	571702792	/nfs/dbraw/zinc/70/27/92/571702792.db2.gz	MGHKSHCBDXNTHX-WDSKDSINSA-N	-2	3	275.261	-1.987	10	0	endogenous,in-man	CAAEHL
N[C@@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000032839127	571744780	/nfs/dbraw/zinc/74/47/80/571744780.db2.gz	NRSOKLBABRGMGJ-LYFYHCNISA-N	-2	3	260.246	-1.775	10	0	endogenous,in-vitro	CAAEHL
Cc1ccc(S(=O)(=O)[N-]C[C@@](C)(O)C(=O)[O-])nn1	ZINC000711620060	955055931	/nfs/dbraw/zinc/05/59/31/955055931.db2.gz	DJQMZTQAVGVJQQ-SECBINFHSA-N	-2	3	275.286	-1.101	10	0		CAAEHL
COC(=O)[C@H](CO)[N-]S(=O)(=O)c1cc(C(=O)[O-])co1	ZINC000694196972	976680731	/nfs/dbraw/zinc/68/07/31/976680731.db2.gz	YDXRVZPJWZKORV-LURJTMIESA-N	-2	3	293.253	-1.210	10	0		CAAEHL
O=C([O-])c1coc(S(=O)(=O)[N-]CCn2ncnn2)c1	ZINC000710644927	977518626	/nfs/dbraw/zinc/51/86/26/977518626.db2.gz	ZYCUOEJMMQEJSY-UHFFFAOYSA-N	-2	3	287.257	-1.057	10	0		CAAEHL
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CC=CCO	ZINC000717441710	977900402	/nfs/dbraw/zinc/90/04/02/977900402.db2.gz	CTLHJXIDKXYWQC-UPHRSURJSA-N	-2	3	261.259	-1.065	10	0		CAAEHL
NC(=O)CC[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027226	571767007	/nfs/dbraw/zinc/76/70/07/571767007.db2.gz	MGHKSHCBDXNTHX-PHDIDXHHSA-N	-2	3	275.261	-1.987	10	0	endogenous,in-man	CAAEHL
N[C@@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000085841567	179184543	/nfs/dbraw/zinc/18/45/43/179184543.db2.gz	NRSOKLBABRGMGJ-ACZMJKKPSA-N	-2	3	260.246	-1.775	10	0		CAAEHL
O=C([O-])C[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000026468814	304074205	/nfs/dbraw/zinc/07/42/05/304074205.db2.gz	AVXGJTCSQRUADR-PHDIDXHHSA-N	-2	3	251.260	-1.309	10	0		CAAEHL
O=C([O-])C[C@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000026468821	304082285	/nfs/dbraw/zinc/08/22/85/304082285.db2.gz	AVXGJTCSQRUADR-RITPCOANSA-N	-2	3	251.260	-1.309	10	0		CAAEHL
N[C@@H]1[C@@H](OP(=O)([O-])[O-])O[C@@H](CO)[C@H](O)[C@H]1O	ZINC000053684174	372847156	/nfs/dbraw/zinc/84/71/56/372847156.db2.gz	YMJBYRVFGYXULK-GKFJPSPNSA-N	-2	3	259.151	-3.138	10	0	in-vivo	CAAEHL
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1cn(C)cn1)C(=O)[O-]	ZINC000052096045	372848010	/nfs/dbraw/zinc/84/80/10/372848010.db2.gz	HGBVGAWAZUSBAU-IYSWYEEDSA-N	-2	3	263.275	-1.468	10	0		CAAEHL
N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000396030355	372909995	/nfs/dbraw/zinc/90/99/95/372909995.db2.gz	YMJBYRVFGYXULK-RUTHBDMASA-N	-2	3	259.151	-3.138	10	0		CAAEHL
NC(=O)C[C@H](N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000014718426	372941265	/nfs/dbraw/zinc/94/12/65/372941265.db2.gz	HULCBRRKIWCSOF-WHFBIAKZSA-N	-3	3	262.218	-1.777	10	0		CAAEHL
N[C@@H]1[C@@H](O)O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000616584052	373191863	/nfs/dbraw/zinc/19/18/63/373191863.db2.gz	XHMJOUIAFHJHBW-QYESYBIKSA-N	-2	3	259.151	-3.138	10	0		CAAEHL
CNC(=O)c1nc2[n-]c(=O)n(C)c(=O)c2[nH]c1=O	ZINC000584659291	373660451	/nfs/dbraw/zinc/66/04/51/373660451.db2.gz	KZRHPBOBDORSTB-UHFFFAOYSA-N	-2	3	251.202	-1.506	10	0		CAAEHL
CNC(=O)c1nc2[n-]c(=O)n(C)c(=O)c2[n-]c1=O	ZINC000584659291	373660457	/nfs/dbraw/zinc/66/04/57/373660457.db2.gz	KZRHPBOBDORSTB-UHFFFAOYSA-N	-2	3	251.202	-1.506	10	0		CAAEHL
Nc1nc2nc(CC(=O)C(=O)[O-])c(=O)[nH]c2c(=O)[n-]1	ZINC000004878849	373663961	/nfs/dbraw/zinc/66/39/61/373663961.db2.gz	LQGDIYYBSGTSQV-UHFFFAOYSA-N	-2	3	265.185	-2.215	10	0		CAAEHL
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000033976952	373723439	/nfs/dbraw/zinc/72/34/39/373723439.db2.gz	YLTKNGYYPIWKHZ-ACZMJKKPSA-N	-2	3	289.288	-1.728	10	0		CAAEHL
N[C@@H]1[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003869797	374143081	/nfs/dbraw/zinc/14/30/81/374143081.db2.gz	XHMJOUIAFHJHBW-AIECOIEWSA-N	-2	3	259.151	-3.138	10	0		CAAEHL
NC(=O)C[C@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000005112938	170067034	/nfs/dbraw/zinc/06/70/34/170067034.db2.gz	TUTIHHSZKFBMHM-UHNVWZDZSA-N	-2	3	261.234	-2.377	10	0	endogenous,in-man	CAAEHL
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244627	171097892	/nfs/dbraw/zinc/09/78/92/171097892.db2.gz	FFJQQRSFOILQSJ-NJGYIYPDSA-N	-2	3	269.213	-2.277	10	0		CAAEHL
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244629	171097979	/nfs/dbraw/zinc/09/79/79/171097979.db2.gz	FFJQQRSFOILQSJ-INEUFUBQSA-N	-2	3	269.213	-2.277	10	0		CAAEHL
NC(=O)C[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(=O)[O-]	ZINC000020244633	171098071	/nfs/dbraw/zinc/09/80/71/171098071.db2.gz	IPCQSYAPTUAVAY-SCSAIBSYSA-N	-2	3	270.201	-2.878	10	0		CAAEHL
CCOC([O-])=NC(=O)CN1CCN(CC(=O)[O-])CC1	ZINC000035680537	172351033	/nfs/dbraw/zinc/35/10/33/172351033.db2.gz	KJXXFYKZSWNCKN-UHFFFAOYSA-N	-2	3	273.289	-1.039	10	0		CAAEHL
O=C([O-])CC[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000037420415	173197468	/nfs/dbraw/zinc/19/74/68/173197468.db2.gz	BGRFNNCJJVPENP-UHFFFAOYSA-N	-3	3	263.231	-2.184	10	0		CAAEHL
O=C([O-])CN(C1CC1)S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000037592534	173541038	/nfs/dbraw/zinc/54/10/38/173541038.db2.gz	OKCBYEMGOABTGR-UHFFFAOYSA-N	-2	3	289.269	-1.699	10	0		CAAEHL
CCN(CCC(=O)[O-])S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000038023602	174005667	/nfs/dbraw/zinc/00/56/67/174005667.db2.gz	OGABUVJVIXBSJG-UHFFFAOYSA-N	-2	3	291.285	-1.452	10	0		CAAEHL
CNC(=O)N(C)C(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000038633971	174150219	/nfs/dbraw/zinc/15/02/19/174150219.db2.gz	HUHUIXFOXUATES-UHFFFAOYSA-N	-4	3	262.095	-1.103	10	0		CAAEHL
CCOC(=O)CS(=O)(=O)[N-][C@H](CC(N)=O)C(=O)[O-]	ZINC000042534252	174782103	/nfs/dbraw/zinc/78/21/03/174782103.db2.gz	PIRPTYTWCLJZRP-RXMQYKEDSA-N	-2	3	282.274	-2.203	10	0		CAAEHL
COC(=O)[C@H](C)S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O	ZINC000042536892	174783969	/nfs/dbraw/zinc/78/39/69/174783969.db2.gz	IVHXULSAOITSIG-NGJCXOISSA-N	-2	3	269.275	-1.699	10	0		CAAEHL
NC(=O)CC[C@@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000004533736	303247366	/nfs/dbraw/zinc/24/73/66/303247366.db2.gz	GSMPSRPMQQDRIB-RFZPGFLSSA-N	-2	3	261.234	-2.377	10	0	endogenous,in-man	CAAEHL
NCC(=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003869333	303367311	/nfs/dbraw/zinc/36/73/11/303367311.db2.gz	OBQMLSFOUZUIOB-XYXSHXKPSA-N	-2	3	286.177	-3.383	10	0	in-vitro	CAAEHL
COCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000052809507	521942882	/nfs/dbraw/zinc/94/28/82/521942882.db2.gz	TYOWVMVAMSTZLU-BQBZGAKWSA-N	-2	3	262.262	-1.216	10	0		CAAEHL
CS(=O)(=O)CCn1c(=O)[n-]nc1SCC(=O)[O-]	ZINC000061592126	525135573	/nfs/dbraw/zinc/13/55/73/525135573.db2.gz	QQFDPSDOKAMRHA-UHFFFAOYSA-N	-2	3	281.315	-1.207	10	0		CAAEHL
N[C@@H]1[C@@H](O)[C@H](O)O[C@H](COP(=O)([O-])[O-])[C@H]1O	ZINC000004102410	560196968	/nfs/dbraw/zinc/19/69/68/560196968.db2.gz	FNLHPZUNSZDBLN-AIECOIEWSA-N	-2	3	259.151	-3.138	10	0	in-vitro	CAAEHL
N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000013545026	571703552	/nfs/dbraw/zinc/70/35/52/571703552.db2.gz	HSPSXROIMXIJQW-BQBZGAKWSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-man	CAAEHL
N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000033995176	571748580	/nfs/dbraw/zinc/74/85/80/571748580.db2.gz	MDCTVRUPVLZSPG-NKWVEPMBSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-man	CAAEHL
N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000033995176	571748583	/nfs/dbraw/zinc/74/85/83/571748583.db2.gz	MDCTVRUPVLZSPG-NKWVEPMBSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-man	CAAEHL
N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000033995505	571749041	/nfs/dbraw/zinc/74/90/41/571749041.db2.gz	HKTRDWYCAUTRRL-SFYZADRCSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000033995505	571749046	/nfs/dbraw/zinc/74/90/46/571749046.db2.gz	HKTRDWYCAUTRRL-SFYZADRCSA-N	-2	3	284.272	-1.286	10	0	endogenous,in-man	CAAEHL
N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000034349843	571751714	/nfs/dbraw/zinc/75/17/14/571751714.db2.gz	HSPSXROIMXIJQW-NKWVEPMBSA-N	-2	3	270.245	-1.676	10	0	endogenous,in-man	CAAEHL
N[C@@H](CCC(=O)[O-])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000032839131	571744864	/nfs/dbraw/zinc/74/48/64/571744864.db2.gz	NRSOKLBABRGMGJ-DSYKOEDSSA-N	-2	3	260.246	-1.775	10	0	endogenous,in-vitro	CAAEHL
NC(=O)CC[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050026772	571764582	/nfs/dbraw/zinc/76/45/82/571764582.db2.gz	MGHKSHCBDXNTHX-NTSWFWBYSA-N	-2	3	275.261	-1.987	10	0	endogenous,in-man	CAAEHL
N[C@H](CCC(=O)[O-])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000040165324	574414585	/nfs/dbraw/zinc/41/45/85/574414585.db2.gz	NRSOKLBABRGMGJ-QYNIQEEDSA-N	-2	3	260.246	-1.775	10	0	endogenous,in-man	CAAEHL
N[C@H](CCC(=O)[O-])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000040165323	574414587	/nfs/dbraw/zinc/41/45/87/574414587.db2.gz	NRSOKLBABRGMGJ-XVMARJQXSA-N	-2	3	260.246	-1.775	10	0	endogenous,in-man	CAAEHL