smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)CCC(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000104337753	185974604	/nfs/dbraw/zinc/97/46/04/185974604.db2.gz	BSIJOEHVMAWATM-UHFFFAOYSA-N	-2	0	267.259	-1.581	10	0		CAAERL
CC(C)NC(=O)NC(=O)CN(CC(=O)[O-])CC(=O)[O-]	ZINC000104342511	185976667	/nfs/dbraw/zinc/97/66/67/185976667.db2.gz	ZBYZSIXMDWHRSL-UHFFFAOYSA-N	-2	0	275.261	-1.308	10	0		CAAERL
CC(=O)N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000090694895	180025891	/nfs/dbraw/zinc/02/58/91/180025891.db2.gz	HVXFYLVYJVKYSX-UHFFFAOYSA-N	-3	0	276.245	-1.609	10	0		CAAERL
O=C([O-])C1=C[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)C1	ZINC000012504304	304035894	/nfs/dbraw/zinc/03/58/94/304035894.db2.gz	QYOJSKGCWNAKGW-HCWXCVPCSA-N	-3	0	254.131	-1.399	10	0	in-vivo	CAAERL
O=C([O-])C1=C[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)C1	ZINC000104861431	304035937	/nfs/dbraw/zinc/03/59/37/304035937.db2.gz	QYOJSKGCWNAKGW-ZLUOBGJFSA-N	-3	0	254.131	-1.399	10	0		CAAERL
O=C([O-])CN(CC(=O)[O-])C(=O)CCN1C(=O)C=CC1=O	ZINC000095828711	304066088	/nfs/dbraw/zinc/06/60/88/304066088.db2.gz	WGKBLBPWMDGTDE-UHFFFAOYSA-N	-2	0	284.224	-1.701	10	0		CAAERL
C[C@H](NN[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000095938287	299325650	/nfs/dbraw/zinc/32/56/50/299325650.db2.gz	UNVXGMMECKPPHE-ZLUOBGJFSA-N	-4	0	292.244	-1.428	10	0		CAAERL
C[C@@H](NN[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000095938286	296136227	/nfs/dbraw/zinc/13/62/27/296136227.db2.gz	UNVXGMMECKPPHE-PBXRRBTRSA-N	-4	0	292.244	-1.428	10	0		CAAERL
O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O	ZINC000013551846	372790473	/nfs/dbraw/zinc/79/04/73/372790473.db2.gz	ONTILDPWDCZIPX-QZABAPFNSA-N	-2	0	262.126	-2.127	10	0		CAAERL
O=C(OP(=O)([O-])[O-])[C@H](O)COP(=O)([O-])[O-]	ZINC000003869887	372768073	/nfs/dbraw/zinc/76/80/73/372768073.db2.gz	LJQLQCAXBUHEAZ-UWTATZPHSA-N	-4	0	266.035	-1.908	10	0	endogenous,in-man	CAAERL
O=P([O-])([O-])O[C@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000004097444	372769912	/nfs/dbraw/zinc/76/99/12/372769912.db2.gz	KMEJCSKJXSBBAN-ZUHYCWGWSA-N	-2	0	290.161	-3.744	10	0	in-vitro	CAAERL
[NH3+]CCN([C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000022026836	372799975	/nfs/dbraw/zinc/79/99/75/372799975.db2.gz	GCERBUOMTQNYRJ-WDSKDSINSA-N	-3	0	292.244	-1.897	10	0		CAAERL
O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1N[C@H](C(=O)[O-])CS1	ZINC000247735623	304173812	/nfs/dbraw/zinc/17/38/12/304173812.db2.gz	KPVXUMFSQQBSJP-HNEWTSDDSA-N	-2	0	297.285	-3.370	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000199142129	373059671	/nfs/dbraw/zinc/05/96/71/373059671.db2.gz	CBIDVWSRUUODHL-ZVPSTABDSA-N	-2	0	290.161	-3.742	10	0		CAAERL
O=C([O-])CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@H]1OCC(=O)[O-]	ZINC000616586658	373192252	/nfs/dbraw/zinc/19/22/52/373192252.db2.gz	ANSSVALSMIXMQD-DAJIKZSHSA-N	-2	0	296.228	-3.004	10	0		CAAERL
O=C([O-])COC[C@@H]1O[C@@H](O)[C@@H](OCC(=O)[O-])[C@H](O)[C@@H]1O	ZINC000616588258	373198388	/nfs/dbraw/zinc/19/83/88/373198388.db2.gz	GSKIMBDQGOEIDI-DMGYWXMPSA-N	-2	0	296.228	-3.004	10	0		CAAERL
CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)[O-]	ZINC000616589594	373199195	/nfs/dbraw/zinc/19/91/95/373199195.db2.gz	OBWAEUUFHKKIQN-SDDMPLOYSA-N	-2	0	288.230	-2.648	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1S[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000025722366	373485890	/nfs/dbraw/zinc/48/58/90/373485890.db2.gz	NEOSARGPNYBRLE-KGJVWPDLSA-N	-2	0	276.203	-2.388	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000001529564	373593885	/nfs/dbraw/zinc/59/38/85/373593885.db2.gz	NBSCHQHZLSJFNQ-YDMGZANHSA-N	-2	0	260.135	-3.104	10	0		CAAERL
O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000035804024	373695610	/nfs/dbraw/zinc/69/56/10/373695610.db2.gz	HXXFSFRBOHSIMQ-TVIMKVIFSA-N	-2	0	260.135	-3.104	10	0		CAAERL
CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013440681	373697540	/nfs/dbraw/zinc/69/75/40/373697540.db2.gz	NLUAJMSGVMFHDG-WDSKDSINSA-N	-3	0	290.228	-1.990	10	0		CAAERL
O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000035976710	373720874	/nfs/dbraw/zinc/72/08/74/373720874.db2.gz	HXXFSFRBOHSIMQ-FDROIEKHSA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=C([O-])[C@]1(O)C[C@@H](O)[C@H](O)[C@H](COP(=O)([O-])[O-])O1	ZINC000013435443	373802692	/nfs/dbraw/zinc/80/26/92/373802692.db2.gz	QOYBDYMPWLOFKG-GZFNIDBVSA-N	-2	0	288.145	-2.620	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003869398	374143089	/nfs/dbraw/zinc/14/30/89/374143089.db2.gz	NBSCHQHZLSJFNQ-BYIBVSMXSA-N	-2	0	260.135	-3.104	10	0	in-vitro,metabolite	CAAERL
O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000004095567	374144738	/nfs/dbraw/zinc/14/47/38/374144738.db2.gz	HXXFSFRBOHSIMQ-QBFJYBIGSA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005178951	170074072	/nfs/dbraw/zinc/07/40/72/170074072.db2.gz	HXXFSFRBOHSIMQ-QZABAPFNSA-N	-2	0	260.135	-3.104	10	0		CAAERL
CC1(C)S[C@@H]2[C@H](NS(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]	ZINC000005762666	170138305	/nfs/dbraw/zinc/13/83/05/170138305.db2.gz	MLMMPOPYWFDUAP-ALEPSDHESA-N	-2	0	296.326	-1.106	10	0		CAAERL
O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000022055603	171351381	/nfs/dbraw/zinc/35/13/81/171351381.db2.gz	QOYBDYMPWLOFKG-YCHQMNKZSA-N	-3	0	288.145	-2.620	10	0	in-vitro	CAAERL
O=C([O-])CN(CO)CCN(CC(=O)[O-])CC(=O)[O-]	ZINC000022591052	171393323	/nfs/dbraw/zinc/39/33/23/171393323.db2.gz	WWXISJJRNIVDIP-UHFFFAOYSA-N	-3	0	264.234	-2.206	10	0		CAAERL
O=C([O-])C[C@@](O)(CC(=O)OC[C@H](O)CO)C(=O)[O-]	ZINC000033650001	171816756	/nfs/dbraw/zinc/81/67/56/171816756.db2.gz	VQENOYXMFIFHCY-MLUIRONXSA-N	-2	0	266.202	-2.437	10	0	endogenous,in-man	CAAERL
O=C([O-])CC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]	ZINC000037583989	173530629	/nfs/dbraw/zinc/53/06/29/173530629.db2.gz	YRUFRJRFQFBNQR-NTSWFWBYSA-N	-2	0	258.230	-1.301	10	0		CAAERL
O=C(COP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000100585444	574418501	/nfs/dbraw/zinc/41/85/01/574418501.db2.gz	ZKLLSNQJRLJIGT-LFRDXLMFSA-N	-2	0	260.135	-3.260	10	0	endogenous,in-vitro	CAAERL
O=C([O-])[C@@H]1O[C@H](O)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC000004096027	560193712	/nfs/dbraw/zinc/19/37/12/560193712.db2.gz	COJBCAMFZDFGFK-URDJKYRMSA-N	-2	0	274.203	-3.302	10	0	in-vitro	CAAERL
O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000166910703	574419458	/nfs/dbraw/zinc/41/94/58/574419458.db2.gz	INAPMGSXUVUWAF-GAYJSANJSA-N	-2	0	260.135	-3.718	10	0	endogenous,in-vitro	CAAERL
O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O	ZINC000004096212	560193820	/nfs/dbraw/zinc/19/38/20/560193820.db2.gz	JZWRCHGIQIXEPB-TVIMKVIFSA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=P([O-])([O-])OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004096595	560194212	/nfs/dbraw/zinc/19/42/12/560194212.db2.gz	HXRNACQBNUPKDX-ARQDHWQXSA-N	-2	0	260.135	-3.103	10	0	in-vitro	CAAERL
O=P([O-])([O-])OC[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004097441	560194732	/nfs/dbraw/zinc/19/47/32/560194732.db2.gz	SDADNVAZGVDAIM-ZUHYCWGWSA-N	-2	0	290.161	-3.744	10	0	in-vitro	CAAERL
CSC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000030725173	571742139	/nfs/dbraw/zinc/74/21/39/571742139.db2.gz	JTFITTQBRJDSTL-KVTDHHQDSA-N	-2	0	260.204	-1.095	10	0	endogenous,in-man	CAAERL
O=C([O-])C[C@](O)(CC(=O)OC[C@@H](O)CO)C(=O)[O-]	ZINC000033649998	571746272	/nfs/dbraw/zinc/74/62/72/571746272.db2.gz	VQENOYXMFIFHCY-CDUCUWFYSA-N	-2	0	266.202	-2.437	10	0	endogenous,in-man	CAAERL
O=C([O-])C1=NO[C@@H](C(=O)N2CC[C@@H](c3nnn[n-]3)C2)C1	ZINC000720637824	955180097	/nfs/dbraw/zinc/18/00/97/955180097.db2.gz	GGHVJWCILORGBB-IYSWYEEDSA-N	-2	0	280.244	-1.255	10	0		CAAERL
O=C([O-])COCC(=O)N1CC[C@@H](c2nnn[n-]2)C1	ZINC000720629430	955180857	/nfs/dbraw/zinc/18/08/57/955180857.db2.gz	UBKYKKGVZMEPEH-ZCFIWIBFSA-N	-2	0	255.234	-1.383	10	0		CAAERL
CO[C@H](C(=O)[O-])C(=O)N1CC[C@@H](c2nnn[n-]2)C1	ZINC000720640101	955182121	/nfs/dbraw/zinc/18/21/21/955182121.db2.gz	YGTKMBNPUFCXKS-RITPCOANSA-N	-2	0	255.234	-1.385	10	0		CAAERL
Cc1nn(C)c(N(CC(=O)[O-])CC(=O)[O-])c1C(N)=O	ZINC000104310840	185962850	/nfs/dbraw/zinc/96/28/50/185962850.db2.gz	CTOMANGGFUPHQZ-UHFFFAOYSA-N	-2	0	270.245	-1.197	10	0		CAAERL
CNC(=O)CCNC(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000104337827	185974790	/nfs/dbraw/zinc/97/47/90/185974790.db2.gz	WTWCQRQONABADI-UHFFFAOYSA-N	-2	0	261.234	-1.697	10	0		CAAERL
O=C([O-])CN(CC(=O)[O-])C(=O)c1c[nH]c(=O)cn1	ZINC000104337765	185974860	/nfs/dbraw/zinc/97/48/60/185974860.db2.gz	ZQEXCBQXOIDYDR-UHFFFAOYSA-N	-2	0	255.186	-1.619	10	0		CAAERL
O=C([O-])C[C@H]([NH2+][C@H](C(=O)[O-])[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000090684884	180023492	/nfs/dbraw/zinc/02/34/92/180023492.db2.gz	XYBHHDIIOKAINY-SMYKQSBYSA-N	-3	0	265.174	-2.597	10	0		CAAERL
O=C([O-])COCC[NH+](CCOCC(=O)[O-])CC(=O)[O-]	ZINC000090694912	180026190	/nfs/dbraw/zinc/02/61/90/180026190.db2.gz	CAXRLRMJIGEFLY-UHFFFAOYSA-N	-2	0	279.245	-1.425	10	0		CAAERL
O=C([O-])C1=C[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1	ZINC000022066495	304035834	/nfs/dbraw/zinc/03/58/34/304035834.db2.gz	QYOJSKGCWNAKGW-SRQIZXRXSA-N	-3	0	254.131	-1.399	10	0		CAAERL
O=C([O-])CC(CC(=O)[O-])(OC[C@H](O)CO)C(=O)[O-]	ZINC000084403371	304043234	/nfs/dbraw/zinc/04/32/34/304043234.db2.gz	QHGNHOBXVYYHEK-RXMQYKEDSA-N	-3	0	266.202	-1.871	10	0		CAAERL
O=P([O-])([O-])OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O	ZINC000001530388	372752051	/nfs/dbraw/zinc/75/20/51/372752051.db2.gz	BGWGXPAPYGQALX-DPYQTVNSSA-N	-2	0	260.135	-3.103	10	0	endogenous,in-man	CAAERL
O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O	ZINC000013517004	372789654	/nfs/dbraw/zinc/78/96/54/372789654.db2.gz	ONTILDPWDCZIPX-UKFBFLRUSA-N	-2	0	262.126	-2.127	10	0		CAAERL
O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000015206516	372792846	/nfs/dbraw/zinc/79/28/46/372792846.db2.gz	HXXFSFRBOHSIMQ-HGVZOGFYSA-N	-2	0	260.135	-3.104	10	0		CAAERL
O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000003869395	372768321	/nfs/dbraw/zinc/76/83/21/372768321.db2.gz	NBSCHQHZLSJFNQ-QBFJYBIGSA-N	-2	0	260.135	-3.104	10	0	in-vitro,metabolite	CAAERL
O=C(OP(=O)([O-])[O-])[C@@H](O)COP(=O)([O-])[O-]	ZINC000003869886	372768352	/nfs/dbraw/zinc/76/83/52/372768352.db2.gz	LJQLQCAXBUHEAZ-REOHCLBHSA-N	-4	0	266.035	-1.908	10	0	endogenous,in-man	CAAERL
O=P([O-])([O-])OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O	ZINC000004097028	372769679	/nfs/dbraw/zinc/76/96/79/372769679.db2.gz	INAPMGSXUVUWAF-UYSNGIAKSA-N	-2	0	260.135	-3.718	10	0	in-vitro,metabolite	CAAERL
O=P([O-])([O-])OCC(O)COP(=O)([O-])[O-]	ZINC000005410070	372775234	/nfs/dbraw/zinc/77/52/34/372775234.db2.gz	YEENKMKEGPBVHG-UHFFFAOYSA-N	-4	0	252.052	-1.434	10	0		CAAERL
O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000008551621	372779727	/nfs/dbraw/zinc/77/97/27/372779727.db2.gz	NBSCHQHZLSJFNQ-UKFBFLRUSA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=P([O-])([O-])O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000025721331	372803131	/nfs/dbraw/zinc/80/31/31/372803131.db2.gz	HXXFSFRBOHSIMQ-KGJVWPDLSA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=C([O-])C[C@H](NC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000013861539	372805629	/nfs/dbraw/zinc/80/56/29/372805629.db2.gz	XCABUIRBMDMXAE-IMJSIDKUSA-N	-4	0	292.200	-1.859	10	0		CAAERL
C[C@H](NN[C@H](CC(=O)[O-])C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000257353905	372956824	/nfs/dbraw/zinc/95/68/24/372956824.db2.gz	UNVXGMMECKPPHE-HCWXCVPCSA-N	-4	0	292.244	-1.428	10	0		CAAERL
C[C@H](NN[C@H](CC(=O)[O-])C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000257353906	372957543	/nfs/dbraw/zinc/95/75/43/372957543.db2.gz	UNVXGMMECKPPHE-KVQBGUIXSA-N	-4	0	292.244	-1.428	10	0		CAAERL
O=C([O-])[C@H](O)[C@H]1OC(=O)[C@H]([C@@H](O)C(=O)[O-])OC1=O	ZINC000255984273	304173943	/nfs/dbraw/zinc/17/39/43/304173943.db2.gz	KWBYTEOPKORPPY-AJSXGEPRSA-N	-2	0	264.142	-3.285	10	0		CAAERL
O=P([O-])([O-])OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000008551212	373020164	/nfs/dbraw/zinc/02/01/64/373020164.db2.gz	GACTWZZMVMUKNG-VANKVMQKSA-N	-2	0	262.151	-3.468	10	0	endogenous,in-man	CAAERL
O=P([O-])([O-])OC[C@@H]1S[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000616586267	373191249	/nfs/dbraw/zinc/19/12/49/373191249.db2.gz	NEOSARGPNYBRLE-YDMGZANHSA-N	-2	0	276.203	-2.388	10	0		CAAERL
O=C([O-])CO[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@H]1OCC(=O)[O-]	ZINC000616586667	373192366	/nfs/dbraw/zinc/19/23/66/373192366.db2.gz	ANSSVALSMIXMQD-MELKFHRFSA-N	-2	0	296.228	-3.004	10	0		CAAERL
CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1OS(=O)(=O)[O-]	ZINC000616589581	373199923	/nfs/dbraw/zinc/19/99/23/373199923.db2.gz	OBWAEUUFHKKIQN-MCPXVRLYSA-N	-2	0	288.230	-2.648	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1S[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000025722361	373486586	/nfs/dbraw/zinc/48/65/86/373486586.db2.gz	NEOSARGPNYBRLE-SXUWKVJYSA-N	-2	0	276.203	-2.388	10	0		CAAERL
COC(=O)C=C1[N-]S(=O)(=O)C(C(=O)OC)=C1O	ZINC000584659279	373660920	/nfs/dbraw/zinc/66/09/20/373660920.db2.gz	BYYFVXTXLVOTLO-ARJAWSKDSA-N	-2	0	263.227	-1.081	10	0		CAAERL
O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013527740	373810586	/nfs/dbraw/zinc/81/05/86/373810586.db2.gz	HXXFSFRBOHSIMQ-DGPNFKTASA-N	-2	0	260.135	-3.104	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000013540028	373813055	/nfs/dbraw/zinc/81/30/55/373813055.db2.gz	NBSCHQHZLSJFNQ-DSOBHZJASA-N	-2	0	260.135	-3.104	10	0		CAAERL
CO[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000013543639	373814489	/nfs/dbraw/zinc/81/44/89/373814489.db2.gz	RXYNVAYAPLNZFK-ZFYZTMLRSA-N	-2	0	274.162	-2.450	10	0		CAAERL
O=C([O-])CNC(=O)c1c(=O)[nH]c2nccnc2c1[O-]	ZINC000114654030	374042144	/nfs/dbraw/zinc/04/21/44/374042144.db2.gz	BPGQNEARVAPOGV-UHFFFAOYSA-N	-2	0	264.197	-1.210	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O	ZINC000503916556	374141910	/nfs/dbraw/zinc/14/19/10/374141910.db2.gz	ONTILDPWDCZIPX-BSQWINAVSA-N	-2	0	262.126	-2.127	10	0		CAAERL
O=P([O-])([O-])OC[C@]1(O)O[C@H](CO)[C@H](O)[C@H]1O	ZINC000255999155	190000861	/nfs/dbraw/zinc/00/08/61/190000861.db2.gz	RHKKZBWRNHGJEZ-MOJAZDJTSA-N	-2	0	260.135	-3.103	10	0		CAAERL
O=C([O-])[C@@](O)(COP(=O)([O-])[O-])[C@H](O)[C@H](O)CO	ZINC000005132041	170069660	/nfs/dbraw/zinc/06/96/60/170069660.db2.gz	UJTMIRNFEXKGMS-ZMIZWQJLSA-N	-3	0	276.134	-3.375	10	0	in-vitro	CAAERL
O=P([O-])([O-])OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000008551211	170339854	/nfs/dbraw/zinc/33/98/54/170339854.db2.gz	GACTWZZMVMUKNG-AZGQCCRYSA-N	-2	0	262.151	-3.468	10	0	endogenous,in-man	CAAERL
CC[C@@H](NC(=O)Cn1[n-]c(=O)ccc1=O)C(=O)[O-]	ZINC000035408676	172178795	/nfs/dbraw/zinc/17/87/95/172178795.db2.gz	GXVRDQDHAHTHNJ-ZCFIWIBFSA-N	-2	0	255.230	-1.072	10	0		CAAERL
CC[C@H](NC(=O)Cn1[n-]c(=O)ccc1=O)C(=O)[O-]	ZINC000035408674	172178875	/nfs/dbraw/zinc/17/88/75/172178875.db2.gz	GXVRDQDHAHTHNJ-LURJTMIESA-N	-2	0	255.230	-1.072	10	0		CAAERL
NC(=O)C[C@@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040484080	174287421	/nfs/dbraw/zinc/28/74/21/174287421.db2.gz	IIFDPDVJAHQFSR-RFZPGFLSSA-N	-2	0	261.234	-2.377	10	0	endogenous,in-man	CAAERL
NC(=O)C[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040484081	174287641	/nfs/dbraw/zinc/28/76/41/174287641.db2.gz	IIFDPDVJAHQFSR-CRCLSJGQSA-N	-2	0	261.234	-2.377	10	0	endogenous,in-man	CAAERL
NC(=O)C[C@H](NC(=O)NCc1nnn[n-]1)C(=O)[O-]	ZINC000044936072	175281301	/nfs/dbraw/zinc/28/13/01/175281301.db2.gz	YROOUQOOSFYPKB-VKHMYHEASA-N	-2	0	257.210	-2.673	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O	ZINC000001532848	560181808	/nfs/dbraw/zinc/18/18/08/560181808.db2.gz	BGWGXPAPYGQALX-KCDKBNATSA-N	-2	0	260.135	-3.103	10	0	in-vitro	CAAERL
O=C([O-])C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000001530031	560181321	/nfs/dbraw/zinc/18/13/21/560181321.db2.gz	PJWIPEXIFFQAQZ-PUFIMZNGSA-N	-3	0	288.145	-2.778	10	0	in-vitro,metabolite	CAAERL
O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000003869562	560190532	/nfs/dbraw/zinc/19/05/32/560190532.db2.gz	BDUIIKXSXFDPEC-LWKDLAHASA-N	-3	0	274.118	-3.168	10	0	in-vitro,metabolite	CAAERL
O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000004095570	560193471	/nfs/dbraw/zinc/19/34/71/560193471.db2.gz	HXXFSFRBOHSIMQ-BYIBVSMXSA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=P([O-])([O-])OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O	ZINC000004654621	560198961	/nfs/dbraw/zinc/19/89/61/560198961.db2.gz	CCVWXXPZLVDVMU-KVTDHHQDSA-N	-2	0	260.135	-3.103	10	0	in-vitro	CAAERL
O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)[O-])CS1	ZINC000015922256	567087290	/nfs/dbraw/zinc/08/72/90/567087290.db2.gz	KPVXUMFSQQBSJP-QQHYIUTGSA-N	-2	0	297.285	-3.370	10	0		CAAERL
[NH3+][C@@H](CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000002122980	571682798	/nfs/dbraw/zinc/68/27/98/571682798.db2.gz	JTJZAUVWVBUZAU-WHFBIAKZSA-N	-2	0	262.218	-1.777	10	0	endogenous,in-man	CAAERL
CSC[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000001529997	574411185	/nfs/dbraw/zinc/41/11/85/574411185.db2.gz	CNSJRYUMVMWNMC-PHDIDXHHSA-N	-2	0	260.204	-1.250	10	0	endogenous,in-vitro	CAAERL
O=C([O-])C[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000001529963	574411186	/nfs/dbraw/zinc/41/11/86/574411186.db2.gz	OLUPOJQIFXQXIT-CVYQJGLWSA-N	-3	0	258.119	-2.139	10	0	endogenous,in-vitro	CAAERL
CSC[C@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000001529996	574411197	/nfs/dbraw/zinc/41/11/97/574411197.db2.gz	CNSJRYUMVMWNMC-NTSWFWBYSA-N	-2	0	260.204	-1.250	10	0	endogenous,in-vitro	CAAERL
O=C1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000004095593	574412156	/nfs/dbraw/zinc/41/21/56/574412156.db2.gz	IJOJIVNDFQSGAB-SQOUGZDYSA-N	-2	0	258.119	-2.896	10	0	endogenous,in-man	CAAERL
O=C(COP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@H](O)CO	ZINC000100611838	574418507	/nfs/dbraw/zinc/41/85/07/574418507.db2.gz	ZKLLSNQJRLJIGT-PUFIMZNGSA-N	-2	0	260.135	-3.260	10	0	endogenous,in-vitro	CAAERL
O=C([O-])C1=NO[C@H](C(=O)N2CC[C@H](c3nnn[n-]3)C2)C1	ZINC000720637820	955179959	/nfs/dbraw/zinc/17/99/59/955179959.db2.gz	GGHVJWCILORGBB-FSPLSTOPSA-N	-2	0	280.244	-1.255	10	0		CAAERL
O=C([O-])C1=NO[C@@H](C(=O)N2CC[C@H](c3nnn[n-]3)C2)C1	ZINC000720637817	955180568	/nfs/dbraw/zinc/18/05/68/955180568.db2.gz	GGHVJWCILORGBB-CAHLUQPWSA-N	-2	0	280.244	-1.255	10	0		CAAERL
O=C([O-])C1=NO[C@H](C(=O)N2CC[C@@H](c3nnn[n-]3)C2)C1	ZINC000720637826	955180904	/nfs/dbraw/zinc/18/09/04/955180904.db2.gz	GGHVJWCILORGBB-VDTYLAMSSA-N	-2	0	280.244	-1.255	10	0		CAAERL
O=C([O-])COCC(=O)N1CC[C@H](c2nnn[n-]2)C1	ZINC000720629423	955180924	/nfs/dbraw/zinc/18/09/24/955180924.db2.gz	UBKYKKGVZMEPEH-LURJTMIESA-N	-2	0	255.234	-1.383	10	0		CAAERL
CO[C@@H](C(=O)[O-])C(=O)N1CC[C@H](c2nnn[n-]2)C1	ZINC000720640094	955180991	/nfs/dbraw/zinc/18/09/91/955180991.db2.gz	YGTKMBNPUFCXKS-NTSWFWBYSA-N	-2	0	255.234	-1.385	10	0		CAAERL
Cn1cc([N-]S(=O)(=O)c2cnn(CC(=O)[O-])c2)nn1	ZINC000706428902	977317103	/nfs/dbraw/zinc/31/71/03/977317103.db2.gz	GZQIAYHKVRIXJK-UHFFFAOYSA-N	-2	0	286.273	-1.103	10	0		CAAERL
O=P([O-])([O-])O[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000033689262	372812791	/nfs/dbraw/zinc/81/27/91/372812791.db2.gz	KMEJCSKJXSBBAN-BIWMIDHDSA-N	-2	0	290.161	-3.744	10	0		CAAERL
O=C([O-])CC(CC(=O)[O-])(OC[C@@H](O)CO)C(=O)[O-]	ZINC000084403370	372881726	/nfs/dbraw/zinc/88/17/26/372881726.db2.gz	QHGNHOBXVYYHEK-YFKPBYRVSA-N	-3	0	266.202	-1.871	10	0		CAAERL
O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1N[C@H](C(=O)[O-])CS1	ZINC000247735619	304173808	/nfs/dbraw/zinc/17/38/08/304173808.db2.gz	KPVXUMFSQQBSJP-ASIBIWDJSA-N	-2	0	297.285	-3.370	10	0		CAAERL
O=C([O-])[C@H](O)[C@@H]1OC(=O)[C@@H]([C@H](O)C(=O)[O-])OC1=O	ZINC000255984274	304173698	/nfs/dbraw/zinc/17/36/98/304173698.db2.gz	KWBYTEOPKORPPY-DUHBMQHGSA-N	-2	0	264.142	-3.285	10	0		CAAERL
O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000008551508	373012252	/nfs/dbraw/zinc/01/22/52/373012252.db2.gz	NBSCHQHZLSJFNQ-DGPNFKTASA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1N[C@H](C(=O)[O-])CS1	ZINC000247735621	304174109	/nfs/dbraw/zinc/17/41/09/304174109.db2.gz	KPVXUMFSQQBSJP-GSYXVODTSA-N	-2	0	297.285	-3.370	10	0		CAAERL
O=P([O-])([O-])OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000008551210	373021390	/nfs/dbraw/zinc/02/13/90/373021390.db2.gz	GACTWZZMVMUKNG-MOJAZDJTSA-N	-2	0	262.151	-3.468	10	0	endogenous,in-man	CAAERL
O=C([O-])CO[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@H]1OCC(=O)[O-]	ZINC000616586663	373192868	/nfs/dbraw/zinc/19/28/68/373192868.db2.gz	ANSSVALSMIXMQD-GKKUVZKPSA-N	-2	0	296.228	-3.004	10	0		CAAERL
O=C([O-])COC[C@H]1O[C@@H](O)[C@@H](OCC(=O)[O-])[C@H](O)[C@@H]1O	ZINC000616588255	373197143	/nfs/dbraw/zinc/19/71/43/373197143.db2.gz	GSKIMBDQGOEIDI-DAJIKZSHSA-N	-2	0	296.228	-3.004	10	0		CAAERL
O=C([O-])COC[C@@H]1O[C@@H](O)[C@H](OCC(=O)[O-])[C@H](O)[C@@H]1O	ZINC000616588263	373198235	/nfs/dbraw/zinc/19/82/35/373198235.db2.gz	GSKIMBDQGOEIDI-MELKFHRFSA-N	-2	0	296.228	-3.004	10	0		CAAERL
O=P([O-])([O-])O[C@H]1[C@H](CO)O[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000575338845	373591231	/nfs/dbraw/zinc/59/12/31/373591231.db2.gz	ZTHXKQRRTHGMEF-GKFJPSPNSA-N	-2	0	260.135	-3.104	10	0		CAAERL
O=P([O-])([O-])OC[C@H]1O[C@@](O)(CO)[C@H](O)[C@@H]1O	ZINC000053683550	373631504	/nfs/dbraw/zinc/63/15/04/373631504.db2.gz	BGWGXPAPYGQALX-KAZBKCHUSA-N	-2	0	260.135	-3.103	10	0	in-vivo	CAAERL
Cn1c(=O)nc([O-])c2nc(C(=O)[O-])c(=O)n(C)c21	ZINC000584658789	373660080	/nfs/dbraw/zinc/66/00/80/373660080.db2.gz	QIIRHJKGENJUCI-UHFFFAOYSA-N	-2	0	252.186	-1.569	10	0		CAAERL
O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000035874987	373707561	/nfs/dbraw/zinc/70/75/61/373707561.db2.gz	HXXFSFRBOHSIMQ-RXRWUWDJSA-N	-2	0	260.135	-3.104	10	0		CAAERL
O=C([O-])C[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])[NH+]1CCNCC1	ZINC000149485610	374027325	/nfs/dbraw/zinc/02/73/25/374027325.db2.gz	RGETWGKWQRVURQ-XCBNKYQSSA-N	-2	0	276.245	-2.365	10	0		CAAERL
CO[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000056871037	374136537	/nfs/dbraw/zinc/13/65/37/374136537.db2.gz	RXYNVAYAPLNZFK-VEIUFWFVSA-N	-2	0	274.162	-2.450	10	0		CAAERL
O=P([O-])([O-])OC[C@]1(O)O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000003869910	374143167	/nfs/dbraw/zinc/14/31/67/374143167.db2.gz	RHKKZBWRNHGJEZ-VANKVMQKSA-N	-2	0	260.135	-3.103	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004096189	374145027	/nfs/dbraw/zinc/14/50/27/374145027.db2.gz	NBSCHQHZLSJFNQ-GNFDWLABSA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=C([O-])CC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC1=O	ZINC000004899712	170037686	/nfs/dbraw/zinc/03/76/86/170037686.db2.gz	NDCKGUDRHBPJAQ-WDSKDSINSA-N	-2	0	258.230	-1.301	10	0		CAAERL
CC(=O)N[C@@H](C[S@](=O)CCC(=O)[O-])C(=O)[O-]	ZINC000005167357	170073286	/nfs/dbraw/zinc/07/32/86/170073286.db2.gz	MIANMZBSGSPFQC-MUCOVADDSA-N	-2	0	251.260	-1.201	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000008551507	170339983	/nfs/dbraw/zinc/33/99/83/170339983.db2.gz	NBSCHQHZLSJFNQ-KGJVWPDLSA-N	-2	0	260.135	-3.104	10	0		CAAERL
O=[N+]([O-])N=c1[n-]nc(Cc2n[n-]c(=N[N+](=O)[O-])[nH]2)[nH]1	ZINC000016136391	170688438	/nfs/dbraw/zinc/68/84/38/170688438.db2.gz	DWQAWRKXYQMGEA-UHFFFAOYSA-N	-2	0	270.169	-1.279	10	0		CAAERL
O=C([O-])Cn1cc(NC(=O)Cn2[n-]c(=O)ccc2=O)cn1	ZINC000038029948	174021309	/nfs/dbraw/zinc/02/13/09/174021309.db2.gz	KKDNTZLJYAYGNY-UHFFFAOYSA-N	-2	0	293.239	-1.131	10	0		CAAERL
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)NCc1nnn[n-]1	ZINC000044936390	175281267	/nfs/dbraw/zinc/28/12/67/175281267.db2.gz	IVHJVTXBDCGFTG-UHNVWZDZSA-N	-2	0	256.222	-2.071	10	0		CAAERL
O=C([O-])[C@]1(O)C[C@H](O)[C@H](O)[C@H](COP(=O)([O-])[O-])O1	ZINC000013435442	260071156	/nfs/dbraw/zinc/07/11/56/260071156.db2.gz	QOYBDYMPWLOFKG-FZTZQNQQSA-N	-3	0	288.145	-2.620	10	0		CAAERL
O=C(COP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000100069699	574417232	/nfs/dbraw/zinc/41/72/32/574417232.db2.gz	ZKLLSNQJRLJIGT-PYWDMBMJSA-N	-2	0	260.135	-3.260	10	0	endogenous,in-vitro	CAAERL
O=C([C@H](O)CO)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000001530326	560181349	/nfs/dbraw/zinc/18/13/49/560181349.db2.gz	UZYFNQCWJLIAKE-ZMIZWQJLSA-N	-2	0	260.135	-3.260	10	0	in-vitro	CAAERL
O=C([O-])[C@H](CS(=O)(=O)[O-])OP(=O)([O-])[O-]	ZINC000004099157	560196486	/nfs/dbraw/zinc/19/64/86/560196486.db2.gz	CABHHUMGNFUZCZ-REOHCLBHSA-N	-4	0	250.121	-1.563	10	0	in-vitro	CAAERL
O=P([O-])([O-])O[P@](=O)([O-])O[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000008220420	560207556	/nfs/dbraw/zinc/20/75/56/560207556.db2.gz	JMZCANZTMZRVOD-LMVFSUKVSA-N	-3	0	294.089	-1.319	10	0	in-vitro	CAAERL
CC(=O)N[C@@H](CCC(=O)OP(=O)([O-])[O-])C(=O)[O-]	ZINC000001529865	571680139	/nfs/dbraw/zinc/68/01/39/571680139.db2.gz	FCVIHFVSXHOPSW-YFKPBYRVSA-N	-2	0	269.146	-1.008	10	0	endogenous,in-man	CAAERL
O=C([O-])C[C@](O)(CC(=O)OC[C@H](O)CO)C(=O)[O-]	ZINC000033649999	571746283	/nfs/dbraw/zinc/74/62/83/571746283.db2.gz	VQENOYXMFIFHCY-ANLVUFKYSA-N	-2	0	266.202	-2.437	10	0	endogenous,in-man	CAAERL
[NH3+][C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000002547582	574411844	/nfs/dbraw/zinc/41/18/44/574411844.db2.gz	OWQDWQKWSLFFFR-NTSWFWBYSA-N	-2	0	276.245	-1.387	10	0	endogenous,in-vitro	CAAERL
[NH3+][C@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000004545891	574412337	/nfs/dbraw/zinc/41/23/37/574412337.db2.gz	OWQDWQKWSLFFFR-PHDIDXHHSA-N	-2	0	276.245	-1.387	10	0	endogenous,in-vitro	CAAERL
[NH3+][C@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000004545890	574412333	/nfs/dbraw/zinc/41/23/33/574412333.db2.gz	OWQDWQKWSLFFFR-RITPCOANSA-N	-2	0	276.245	-1.387	10	0	endogenous,in-vitro	CAAERL
CO[C@@H](C(=O)[O-])C(=O)N1CC[C@@H](c2nnn[n-]2)C1	ZINC000720640097	955180590	/nfs/dbraw/zinc/18/05/90/955180590.db2.gz	YGTKMBNPUFCXKS-PHDIDXHHSA-N	-2	0	255.234	-1.385	10	0		CAAERL
CO[C@H](C(=O)[O-])C(=O)N1CC[C@H](c2nnn[n-]2)C1	ZINC000720640106	955181830	/nfs/dbraw/zinc/18/18/30/955181830.db2.gz	YGTKMBNPUFCXKS-WDSKDSINSA-N	-2	0	255.234	-1.385	10	0		CAAERL
COC(=O)[C@H](CO)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000689223334	968891720	/nfs/dbraw/zinc/89/17/20/968891720.db2.gz	SAZUCVZOSYVZLF-BQBZGAKWSA-N	-2	0	296.301	-2.096	10	0		CAAERL
COC(=O)[C@@H](CO)NS(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000689223336	968892187	/nfs/dbraw/zinc/89/21/87/968892187.db2.gz	SAZUCVZOSYVZLF-RQJHMYQMSA-N	-2	0	296.301	-2.096	10	0		CAAERL
CCN1C(=O)C[C@@H](N(CC(=O)[O-])CC(=O)[O-])C1=O	ZINC000104341379	185975849	/nfs/dbraw/zinc/97/58/49/185975849.db2.gz	VPTYLFHRTHVRQU-ZCFIWIBFSA-N	-2	0	258.230	-1.395	10	0		CAAERL
O=C([O-])C[C@H]([NH2+][C@H](C(=O)[O-])[C@@H](O)C(=O)[O-])C(=O)[O-]	ZINC000090684894	180023846	/nfs/dbraw/zinc/02/38/46/180023846.db2.gz	XYBHHDIIOKAINY-MDZRLIFHSA-N	-3	0	265.174	-2.597	10	0		CAAERL
C[C@H](NN[C@@H](CC(=O)[O-])C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000095938285	299325193	/nfs/dbraw/zinc/32/51/93/299325193.db2.gz	UNVXGMMECKPPHE-JKUQZMGJSA-N	-4	0	292.244	-1.428	10	0		CAAERL
C[C@@H](NN[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000095938288	296136397	/nfs/dbraw/zinc/13/63/97/296136397.db2.gz	UNVXGMMECKPPHE-SRQIZXRXSA-N	-4	0	292.244	-1.428	10	0		CAAERL
CSC[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000001529999	372752132	/nfs/dbraw/zinc/75/21/32/372752132.db2.gz	CNSJRYUMVMWNMC-RITPCOANSA-N	-2	0	260.204	-1.250	10	0	endogenous,in-man	CAAERL
O=P([O-])([O-])OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H]1O	ZINC000001530389	372755254	/nfs/dbraw/zinc/75/52/54/372755254.db2.gz	BGWGXPAPYGQALX-VANKVMQKSA-N	-2	0	260.135	-3.103	10	0	endogenous,in-man	CAAERL
O=P([O-])([O-])O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000001532707	372755357	/nfs/dbraw/zinc/75/53/57/372755357.db2.gz	HXXFSFRBOHSIMQ-YJRYQGEOSA-N	-2	0	260.135	-3.104	10	0		CAAERL
O=P([O-])([O-])O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000261496433	372821560	/nfs/dbraw/zinc/82/15/60/372821560.db2.gz	INAPMGSXUVUWAF-PQRKRRIQSA-N	-2	0	260.135	-3.718	10	0	endogenous,in-vitro	CAAERL
O=P([O-])([O-])O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000261496434	372821947	/nfs/dbraw/zinc/82/19/47/372821947.db2.gz	INAPMGSXUVUWAF-WPRNADSXSA-N	-2	0	260.135	-3.718	10	0	endogenous,in-vitro	CAAERL
O=S([O-])CN(CS(=O)[O-])CS(=O)[O-]	ZINC000031474749	372810332	/nfs/dbraw/zinc/81/03/32/372810332.db2.gz	RXILGWFNTZZRRF-UHFFFAOYSA-N	-3	0	251.307	-1.174	10	0		CAAERL
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000026254154	372876511	/nfs/dbraw/zinc/87/65/11/372876511.db2.gz	GFPWFSOXDSNMDC-WDSKDSINSA-N	-2	0	262.218	-2.473	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257392911	372924426	/nfs/dbraw/zinc/92/44/26/372924426.db2.gz	CBIDVWSRUUODHL-PJEQPVAWSA-N	-2	0	290.161	-3.742	10	0		CAAERL
NC(=O)C[C@H]([NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000014718426	372941229	/nfs/dbraw/zinc/94/12/29/372941229.db2.gz	HULCBRRKIWCSOF-WHFBIAKZSA-N	-2	0	262.218	-1.777	10	0		CAAERL
COC(=O)C1C(C(=O)[O-])C(C(=O)OC)C1C(=O)[O-]	ZINC000034219379	372959848	/nfs/dbraw/zinc/95/98/48/372959848.db2.gz	VPQDCNLNZYGLNT-UHFFFAOYSA-N	-2	0	260.198	-1.020	10	0		CAAERL
O=C([O-])[C@H](O)[C@@H]1OC(=O)[C@H]([C@H](O)C(=O)[O-])OC1=O	ZINC000255984276	304173779	/nfs/dbraw/zinc/17/37/79/304173779.db2.gz	KWBYTEOPKORPPY-YCAKELIYSA-N	-2	0	264.142	-3.285	10	0		CAAERL
O=C([O-])CO[C@@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@H]1OCC(=O)[O-]	ZINC000616586661	373192085	/nfs/dbraw/zinc/19/20/85/373192085.db2.gz	ANSSVALSMIXMQD-DMGYWXMPSA-N	-2	0	296.228	-3.004	10	0		CAAERL
O=C([O-])COC[C@H]1O[C@@H](O)[C@H](OCC(=O)[O-])[C@H](O)[C@@H]1O	ZINC000616588261	373196346	/nfs/dbraw/zinc/19/63/46/373196346.db2.gz	GSKIMBDQGOEIDI-GKKUVZKPSA-N	-2	0	296.228	-3.004	10	0		CAAERL
O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000013540027	373269913	/nfs/dbraw/zinc/26/99/13/373269913.db2.gz	NBSCHQHZLSJFNQ-QZABAPFNSA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=C([O-])[C@H](O)[C@@H]1OC(=O)[C@H]([C@@H](O)C(=O)[O-])OC1=O	ZINC000255984275	373309516	/nfs/dbraw/zinc/30/95/16/373309516.db2.gz	KWBYTEOPKORPPY-MMPJQOAZSA-N	-2	0	264.142	-3.285	10	0		CAAERL
O=P([O-])([O-])OC[C@H]1O[C@](O)(CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000616624944	373311652	/nfs/dbraw/zinc/31/16/52/373311652.db2.gz	CBIDVWSRUUODHL-XUUWZHRGSA-N	-2	0	290.161	-3.742	10	0		CAAERL
O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000001529643	373593574	/nfs/dbraw/zinc/59/35/74/373593574.db2.gz	HXXFSFRBOHSIMQ-SXUWKVJYSA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=P([O-])([O-])OC[C@@]1(O)OC[C@H](O)[C@H](O)[C@H]1O	ZINC000001530083	373594087	/nfs/dbraw/zinc/59/40/87/373594087.db2.gz	HXRNACQBNUPKDX-UNTFVMJOSA-N	-2	0	260.135	-3.103	10	0		CAAERL
O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000001532880	373598936	/nfs/dbraw/zinc/59/89/36/373598936.db2.gz	HXXFSFRBOHSIMQ-RDQKPOQOSA-N	-2	0	260.135	-3.104	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000001532857	373620843	/nfs/dbraw/zinc/62/08/43/373620843.db2.gz	NBSCHQHZLSJFNQ-SXUWKVJYSA-N	-2	0	260.135	-3.104	10	0		CAAERL
O=C1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000584661858	373660000	/nfs/dbraw/zinc/66/00/00/373660000.db2.gz	ZWKJSOFJUCCNJK-IPLSTXOASA-N	-2	0	274.118	-3.578	10	0		CAAERL
O=C1O[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000584661855	373661212	/nfs/dbraw/zinc/66/12/12/373661212.db2.gz	ZWKJSOFJUCCNJK-FFDSGXJISA-N	-2	0	274.118	-3.578	10	0		CAAERL
Nc1nc2nc(CC(=O)C(=O)[O-])c(=O)[n-]c2c(=O)[nH]1	ZINC000004878849	373663929	/nfs/dbraw/zinc/66/39/29/373663929.db2.gz	LQGDIYYBSGTSQV-UHFFFAOYSA-N	-2	0	265.185	-2.215	10	0		CAAERL
O=C([O-])CC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)[O-]	ZINC000037583988	373834191	/nfs/dbraw/zinc/83/41/91/373834191.db2.gz	YRUFRJRFQFBNQR-RITPCOANSA-N	-2	0	258.230	-1.301	10	0		CAAERL
O=P([O-])([O-])O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000015206520	374011501	/nfs/dbraw/zinc/01/15/01/374011501.db2.gz	HXXFSFRBOHSIMQ-AIECOIEWSA-N	-2	0	260.135	-3.104	10	0	in-vitro	CAAERL
O=P([O-])([O-])O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000015205966	374011870	/nfs/dbraw/zinc/01/18/70/374011870.db2.gz	HXXFSFRBOHSIMQ-YDMGZANHSA-N	-2	0	260.135	-3.104	10	0		CAAERL
CO[C@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H](O)[C@H]1O	ZINC000575448438	373986796	/nfs/dbraw/zinc/98/67/96/373986796.db2.gz	RXYNVAYAPLNZFK-PZRMXXKTSA-N	-2	0	274.162	-2.450	10	0		CAAERL
O=C([O-])C[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])[NH+]1CCNCC1	ZINC000149485471	374027185	/nfs/dbraw/zinc/02/71/85/374027185.db2.gz	RGETWGKWQRVURQ-GMSGAONNSA-N	-2	0	276.245	-2.365	10	0		CAAERL
O=C([O-])C[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])[NH+]1CCNCC1	ZINC000149485329	374027280	/nfs/dbraw/zinc/02/72/80/374027280.db2.gz	RGETWGKWQRVURQ-XVKPBYJWSA-N	-2	0	276.245	-2.365	10	0		CAAERL
O=C([O-])C[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])[NH+]1CCNCC1	ZINC000149485221	374027484	/nfs/dbraw/zinc/02/74/84/374027484.db2.gz	RGETWGKWQRVURQ-OIBJUYFYSA-N	-2	0	276.245	-2.365	10	0		CAAERL
O=P([O-])([O-])O[C@@H]1O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000004097443	374144788	/nfs/dbraw/zinc/14/47/88/374144788.db2.gz	KMEJCSKJXSBBAN-QTNLNCNHSA-N	-2	0	290.161	-3.744	10	0	in-vitro	CAAERL
O=C([O-])[C@]1(O)C[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O1	ZINC000077286797	304214729	/nfs/dbraw/zinc/21/47/29/304214729.db2.gz	QOYBDYMPWLOFKG-CXXDYQFHSA-N	-3	0	288.145	-2.620	10	0	in-vitro	CAAERL
O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005178950	170073999	/nfs/dbraw/zinc/07/39/99/170073999.db2.gz	HXXFSFRBOHSIMQ-UKFBFLRUSA-N	-2	0	260.135	-3.104	10	0		CAAERL
[NH3+][C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])[O-])[C@H]1O	ZINC000005426391	170098272	/nfs/dbraw/zinc/09/82/72/170098272.db2.gz	RPEBFFQWTDZBGR-PBXRRBTRSA-N	-2	0	253.147	-1.433	10	0		CAAERL
Nc1nc2ncc(COP(=O)([O-])[O-])nc2c(=O)[nH]1	ZINC000005973848	170164578	/nfs/dbraw/zinc/16/45/78/170164578.db2.gz	AJXFJEHKGGCFNM-UHFFFAOYSA-N	-2	0	273.145	-1.095	10	0	in-vivo	CAAERL
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1cc([O-])[nH]c(=O)c1	ZINC000019424265	170794276	/nfs/dbraw/zinc/79/42/76/170794276.db2.gz	KMEFYFPWQFIGRC-RQJHMYQMSA-N	-2	0	268.225	-1.260	10	0		CAAERL
O=C([O-])c1cn(CCn2[n-]c(=O)ccc2=O)nn1	ZINC000020596620	171265448	/nfs/dbraw/zinc/26/54/48/171265448.db2.gz	RUEHNRWGCFFKOM-UHFFFAOYSA-N	-2	0	251.202	-1.474	10	0		CAAERL
O=C([O-])CNC(=O)CNC(=O)c1cc([O-])[nH]c(=O)c1	ZINC000035384350	172166449	/nfs/dbraw/zinc/16/64/49/172166449.db2.gz	UDDBVPFZTZZULI-UHFFFAOYSA-N	-2	0	269.213	-1.989	10	0		CAAERL
CC(=O)NCCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000037584384	173530337	/nfs/dbraw/zinc/53/03/37/173530337.db2.gz	HUFZHBHOEVVYPH-SSDOTTSWSA-N	-2	0	260.246	-1.053	10	0		CAAERL
NC(=O)C[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040484079	174287271	/nfs/dbraw/zinc/28/72/71/174287271.db2.gz	IIFDPDVJAHQFSR-UHNVWZDZSA-N	-2	0	261.234	-2.377	10	0	endogenous,in-man	CAAERL
O=C([O-])C[C@H](NC(=O)CC(C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000045366410	175362593	/nfs/dbraw/zinc/36/25/93/175362593.db2.gz	CTGHGGODYHUSKH-BYPYZUCNSA-N	-4	0	277.185	-1.794	10	0		CAAERL
O=P([O-])([O-])OC[C@@H]1O[C@](O)(CO)[C@H](O)[C@@H]1O	ZINC000001532847	333019975	/nfs/dbraw/zinc/01/99/75/333019975.db2.gz	BGWGXPAPYGQALX-SLPGGIOYSA-N	-2	0	260.135	-3.103	10	0	in-vitro	CAAERL
O=C([O-])C(=O)C[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000001529166	574411137	/nfs/dbraw/zinc/41/11/37/574411137.db2.gz	OVPRPPOVAXRCED-NQXXGFSBSA-N	-3	0	258.119	-2.139	10	0	endogenous,in-vitro	CAAERL
O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000005132038	574412410	/nfs/dbraw/zinc/41/24/10/574412410.db2.gz	JDTUMPKOJBQPKX-GBNDHIKLSA-N	-2	0	290.161	-3.899	10	0	endogenous,in-vitro	CAAERL
O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000069480546	574415442	/nfs/dbraw/zinc/41/54/42/574415442.db2.gz	BIRSGZKFKXLSJQ-NEEWWZBLSA-N	-3	0	276.134	-3.376	10	0	endogenous,in-vitro	CAAERL
CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000004096390	560194041	/nfs/dbraw/zinc/19/40/41/560194041.db2.gz	QIIZYFWCULOBMW-GBNDHIKLSA-N	-2	0	274.162	-2.872	10	0	in-vitro	CAAERL
CO[P@@](=O)([O-])OCCNC(N)=[NH+]P(=O)([O-])[O-]	ZINC000004096439	560194078	/nfs/dbraw/zinc/19/40/78/560194078.db2.gz	SKVVAASQKFJYKN-UHFFFAOYSA-N	-2	0	277.110	-1.044	10	0	in-vitro	CAAERL
O=P([O-])([O-])OC[C@@]1(O)[C@H](O)[C@H](O)CO[C@@H]1O	ZINC000004654622	560198940	/nfs/dbraw/zinc/19/89/40/560198940.db2.gz	CCVWXXPZLVDVMU-ARQDHWQXSA-N	-2	0	260.135	-3.103	10	0	in-vitro	CAAERL
O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])C[C@@H]1O	ZINC000006293259	560205494	/nfs/dbraw/zinc/20/54/94/560205494.db2.gz	GBXLSZYXQQKEER-VPENINKCSA-N	-4	0	294.089	-1.319	10	0	in-vitro	CAAERL
O=P([O-])([O-])O[P@](=O)([O-])O[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000008220417	560207651	/nfs/dbraw/zinc/20/76/51/560207651.db2.gz	JMZCANZTMZRVOD-VPENINKCSA-N	-3	0	294.089	-1.319	10	0	in-vitro	CAAERL
O=C([O-])C(=O)C[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000001529165	571680155	/nfs/dbraw/zinc/68/01/55/571680155.db2.gz	OVPRPPOVAXRCED-WVZVXSGGSA-N	-2	0	258.119	-2.139	10	0	endogenous,in-man	CAAERL
O=P([O-])([O-])OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000012494846	571694295	/nfs/dbraw/zinc/69/42/95/571694295.db2.gz	CBIDVWSRUUODHL-OVHBTUCOSA-N	-2	0	290.161	-3.742	10	0	endogenous,in-man	CAAERL
O=C([O-])C[C@@](O)(CC(=O)OC[C@@H](O)CO)C(=O)[O-]	ZINC000033650000	571746207	/nfs/dbraw/zinc/74/62/07/571746207.db2.gz	VQENOYXMFIFHCY-SSDLBLMSSA-N	-2	0	266.202	-2.437	10	0	endogenous,in-man	CAAERL
O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H](O)CO	ZINC000100028992	571801370	/nfs/dbraw/zinc/80/13/70/571801370.db2.gz	ZKLLSNQJRLJIGT-OTWZMJIISA-N	-2	0	260.135	-3.260	10	0	endogenous,in-man	CAAERL
CSC[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]	ZINC000001529998	574411171	/nfs/dbraw/zinc/41/11/71/574411171.db2.gz	CNSJRYUMVMWNMC-WDSKDSINSA-N	-2	0	260.204	-1.250	10	0	endogenous,in-vitro	CAAERL
O=C(COP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000013536570	574413326	/nfs/dbraw/zinc/41/33/26/574413326.db2.gz	ZKLLSNQJRLJIGT-FUTKDDECSA-N	-2	0	260.135	-3.260	10	0	endogenous,in-vitro	CAAERL