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(CO)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000085550138	179092943	/nfs/dbraw/zinc/09/29/43/179092943.db2.gz	GSXOAOHZAIYLCY-PBXRRBTRSA-N	-2	0	260.135	-3.260	40	0	in-vivo,metabolite	CAABRL
O=C([O-])C[C@@H](C(=O)[O-])C(P(=O)([O-])O)[P@](=O)([O-])O	ZINC000004212247	304073328	/nfs/dbraw/zinc/07/33/28/304073328.db2.gz	LDTZSTJLVYBEKB-REOHCLBHSA-N	-4	0	292.073	-1.157	40	0	in-man	CAABRL
O=C([O-])C[C@H](C(=O)[O-])C(P(=O)([O-])O)[P@](=O)([O-])O	ZINC000005131772	304081225	/nfs/dbraw/zinc/08/12/25/304081225.db2.gz	LDTZSTJLVYBEKB-UWTATZPHSA-N	-4	0	292.073	-1.157	40	0	in-man	CAABRL
O=C([O-])C[C@H](NC(=O)C[P@](=O)([O-])O)C(=O)[O-]	ZINC000001563934	304081794	/nfs/dbraw/zinc/08/17/94/304081794.db2.gz	ZZKNRXZVGOYGJT-VKHMYHEASA-N	-3	0	255.119	-1.792	40	0	investigational	CAABRL
O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1OP(=O)([O-])[O-]	ZINC000100194925	372750766	/nfs/dbraw/zinc/75/07/66/372750766.db2.gz	MIJPAVRNWPDMOR-OKKQSCSOSA-N	-3	0	256.103	-1.856	40	0	in-vitro	CAABRL
[NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731773	372757239	/nfs/dbraw/zinc/75/72/39/372757239.db2.gz	FYYSIASRLDJUNP-UHNVWZDZSA-N	-2	0	262.218	-1.777	40	0	endogenous,in-man	CAABRL
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731774	372757262	/nfs/dbraw/zinc/75/72/62/372757262.db2.gz	FYYSIASRLDJUNP-CRCLSJGQSA-N	-2	0	262.218	-1.777	40	0	endogenous,in-man	CAABRL
O=P([O-])([O-])OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004096594	372768063	/nfs/dbraw/zinc/76/80/63/372768063.db2.gz	HXRNACQBNUPKDX-ZXXMMSQZSA-N	-2	0	260.135	-3.103	40	0	in-vitro	CAABRL
O=P([O-])([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O	ZINC000003869170	372768344	/nfs/dbraw/zinc/76/83/44/372768344.db2.gz	INAPMGSXUVUWAF-GQXJQEMDSA-N	-2	0	260.135	-3.718	40	0	in-vitro	CAABRL
O=P([O-])([O-])OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000004095539	372768373	/nfs/dbraw/zinc/76/83/73/372768373.db2.gz	RHKKZBWRNHGJEZ-ARQDHWQXSA-N	-2	0	260.135	-3.103	40	0	endogenous,in-man	CAABRL
O=C(CO)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000003869782	372768427	/nfs/dbraw/zinc/76/84/27/372768427.db2.gz	GSXOAOHZAIYLCY-JKUQZMGJSA-N	-2	0	260.135	-3.260	40	0	in-vitro,metabolite	CAABRL
O=P([O-])([O-])O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000003869663	372768672	/nfs/dbraw/zinc/76/86/72/372768672.db2.gz	HXXFSFRBOHSIMQ-RUTHBDMASA-N	-2	0	260.135	-3.104	40	0	in-vitro	CAABRL
O=S(=O)([O-])CC(S(=O)(=O)[O-])S(=O)(=O)[O-]	ZINC000004403758	372770162	/nfs/dbraw/zinc/77/01/62/372770162.db2.gz	UCUHCTMMKAMNTG-UHFFFAOYSA-N	-3	0	270.262	-2.024	40	0		CAABRL
NC(C(=O)NCCC(=O)[O-])C(=O)NCCC(=O)[O-]	ZINC000101175288	372930322	/nfs/dbraw/zinc/93/03/22/372930322.db2.gz	GMISHAPSSTYEAN-UHFFFAOYSA-N	-2	0	261.234	-2.505	40	0	in-vitro	CAABRL
O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000004825406	373011900	/nfs/dbraw/zinc/01/19/00/373011900.db2.gz	NNJYRENMDXLMEC-SXILTZBTSA-N	-2	0	297.260	-4.107	40	0		CAABRL
O=S(=O)([O-])N(S(=O)(=O)[O-])S(=O)(=O)[O-]	ZINC000256342029	373308048	/nfs/dbraw/zinc/30/80/48/373308048.db2.gz	KCGUMCUABUTCJM-UHFFFAOYSA-N	-3	0	257.223	-2.303	40	0		CAABRL
O=P([O-])([O-])OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000003869812	373437465	/nfs/dbraw/zinc/43/74/65/373437465.db2.gz	GACTWZZMVMUKNG-KVTDHHQDSA-N	-2	0	262.151	-3.468	40	0	endogenous,in-man	CAABRL
O=S(=O)([O-])[C@H](O)CC[C@@H](O)S(=O)(=O)[O-]	ZINC000004284463	373487082	/nfs/dbraw/zinc/48/70/82/373487082.db2.gz	SBHPIPPMYYFSHJ-IMJSIDKUSA-N	-2	0	250.250	-1.821	40	0		CAABRL
O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000100028278	373583205	/nfs/dbraw/zinc/58/32/05/373583205.db2.gz	INAPMGSXUVUWAF-PTQMNWPWSA-N	-2	0	260.135	-3.718	40	0	endogenous,in-man	CAABRL
O=C([O-])CNC(=O)CNC=C1SC([O-])=NC1=O	ZINC000618255203	373594368	/nfs/dbraw/zinc/59/43/68/373594368.db2.gz	RKPZIBRMJBXYJZ-RJRFIUFISA-N	-2	0	259.243	-1.399	40	0		CAABRL
O=C([O-])CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-]	ZINC000013541614	373814942	/nfs/dbraw/zinc/81/49/42/373814942.db2.gz	YRUFRJRFQFBNQR-WDSKDSINSA-N	-2	0	258.230	-1.301	40	0		CAABRL
CC(C)(C)c1nnc(N[C@@H](CC(=O)[O-])C(=O)[O-])n(N)c1=O	ZINC000226822844	374139937	/nfs/dbraw/zinc/13/99/37/374139937.db2.gz	OQXYPXHNPKKRCB-YFKPBYRVSA-N	-2	0	299.287	-1.011	40	0		CAABRL
O=C([O-])[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]1O	ZINC000004096292	304209390	/nfs/dbraw/zinc/20/93/90/304209390.db2.gz	AIQDYKMWENWVQJ-DTEWXJGMSA-N	-3	0	274.118	-3.012	40	0	in-vitro	CAABRL
O=S(=O)([O-])[C@@H](O)CC[C@H](O)S(=O)(=O)[O-]	ZINC000004284466	169953708	/nfs/dbraw/zinc/95/37/08/169953708.db2.gz	SBHPIPPMYYFSHJ-QWWZWVQMSA-N	-2	0	250.250	-1.821	40	0		CAABRL
O=c1[nH]c2nc(S(=O)(=O)[O-])nc(S(=O)(=O)[O-])c2[nH]1	ZINC000004748411	170010798	/nfs/dbraw/zinc/01/07/98/170010798.db2.gz	YMCWSPASXJSWPF-UHFFFAOYSA-N	-2	0	296.242	-1.860	40	0		CAABRL
O=C([O-])C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000004887586	170036297	/nfs/dbraw/zinc/03/62/97/170036297.db2.gz	LTHDIZOWAIGONP-RPDRRWSUSA-N	-3	0	260.135	-2.347	40	0		CAABRL
NC(=O)C[C@@](O)(C(=O)[O-])[C@@H](C(N)=O)C(=O)C(=O)[O-]	ZINC000001726380	303259366	/nfs/dbraw/zinc/25/93/66/303259366.db2.gz	HAUQKDLROJGDIF-NHBGOVDGSA-N	-2	0	262.174	-3.567	40	0		CAABRL
[NH3+][C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000002242694	303448479	/nfs/dbraw/zinc/44/84/79/303448479.db2.gz	OWQDWQKWSLFFFR-WDSKDSINSA-N	-2	0	276.245	-1.387	40	0	endogenous,in-man	CAABRL
O=C([O-])CN(CC(=O)[O-])Cc1cc(=O)[nH]c(=O)[nH]1	ZINC000031759911	304065988	/nfs/dbraw/zinc/06/59/88/304065988.db2.gz	RZFIXXHNWVCOFL-UHFFFAOYSA-N	-2	0	257.202	-1.553	40	0		CAABRL
O=C([O-])C[C@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000004887588	304082292	/nfs/dbraw/zinc/08/22/92/304082292.db2.gz	LTHDIZOWAIGONP-MRKVFDINSA-N	-3	0	260.135	-2.347	40	0		CAABRL
O=C1O[C@@H]([C@H](O)CO)C([O-])=C1OP(=O)([O-])[O-]	ZINC000100194929	372750847	/nfs/dbraw/zinc/75/08/47/372750847.db2.gz	MIJPAVRNWPDMOR-FONMRSAGSA-N	-3	0	256.103	-1.856	40	0	in-vitro	CAABRL
O=C1O[C@H]([C@H](O)CO)C([O-])=C1OP(=O)([O-])[O-]	ZINC000100194923	372751466	/nfs/dbraw/zinc/75/14/66/372751466.db2.gz	MIJPAVRNWPDMOR-VVJJHMBFSA-N	-3	0	256.103	-1.856	40	0	in-vitro	CAABRL
O=P([O-])([O-])OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O	ZINC000002504621	372761940	/nfs/dbraw/zinc/76/19/40/372761940.db2.gz	INAPMGSXUVUWAF-WWHKVMGRSA-N	-2	0	260.135	-3.718	40	0	in-vitro,metabolite	CAABRL
O=P([O-])([O-])OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O	ZINC000003869171	372767588	/nfs/dbraw/zinc/76/75/88/372767588.db2.gz	INAPMGSXUVUWAF-GCVPSNMTSA-N	-2	0	260.135	-3.718	40	0	in-vitro,metabolite	CAABRL
O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000003869664	372768696	/nfs/dbraw/zinc/76/86/96/372768696.db2.gz	HXXFSFRBOHSIMQ-PQMKYFCFSA-N	-2	0	260.135	-3.104	40	0	endogenous,in-man	CAABRL
O=P([O-])([O-])OC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003869912	372768994	/nfs/dbraw/zinc/76/89/94/372768994.db2.gz	RHKKZBWRNHGJEZ-ZXXMMSQZSA-N	-2	0	260.135	-3.103	40	0	in-vitro	CAABRL
O=C([O-])CN(CC(=O)[O-])C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000004825397	372772100	/nfs/dbraw/zinc/77/21/00/372772100.db2.gz	NNJYRENMDXLMEC-FNIZFGCXSA-N	-2	0	297.260	-4.107	40	0		CAABRL
O=P([O-])([O-])OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	ZINC000004578916	372772659	/nfs/dbraw/zinc/77/26/59/372772659.db2.gz	HXRNACQBNUPKDX-VANKVMQKSA-N	-2	0	260.135	-3.103	40	0		CAABRL
NC(C(=O)NCCCC(=O)[O-])C(=O)NCCCC(=O)[O-]	ZINC000101175280	372930191	/nfs/dbraw/zinc/93/01/91/372930191.db2.gz	OWTGOKVRGJRWCJ-UHFFFAOYSA-N	-2	0	289.288	-1.724	40	0	in-vitro	CAABRL
O=[N+]([O-])Nc1n[nH]c(C2=NC(N=[N+]([O-])[O-])N=N2)n1	ZINC000409415774	373004919	/nfs/dbraw/zinc/00/49/19/373004919.db2.gz	FELWUPKVKNRWJO-UPHRSURJSA-N	-2	0	256.142	-2.039	40	0		CAABRL
COC(=O)[C@H](OCC(=O)OCC(=O)[O-])C(=O)[O-]	ZINC000247808701	373301265	/nfs/dbraw/zinc/30/12/65/373301265.db2.gz	BFWKFLJTQXBESJ-ZCFIWIBFSA-N	-2	0	250.159	-1.743	40	0		CAABRL
O=S(=O)([O-])[C@@H](O)CC[C@@H](O)S(=O)(=O)[O-]	ZINC000004284464	373487017	/nfs/dbraw/zinc/48/70/17/373487017.db2.gz	SBHPIPPMYYFSHJ-ZXZARUISSA-N	-2	0	250.250	-1.821	40	0		CAABRL
O=C([O-])c1ncn2c1c(=O)n1cnc(C(=O)[O-])c1c2=O	ZINC000006161470	304284044	/nfs/dbraw/zinc/28/40/44/304284044.db2.gz	QLKMAJLWDKHCKY-UHFFFAOYSA-N	-2	0	276.164	-1.463	40	0		CAABRL
O=C([O-])CN(CCCS(=O)(=O)[O-])CC(=O)[O-]	ZINC000005113383	170067116	/nfs/dbraw/zinc/06/71/16/170067116.db2.gz	CYENWLQMKHLYKF-UHFFFAOYSA-N	-3	0	255.248	-1.265	40	0	in-vitro	CAABRL
NS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-]	ZINC000004666685	303440898	/nfs/dbraw/zinc/44/08/98/303440898.db2.gz	QHZQZBUFBRMQIN-WNJXEPBRSA-N	-2	0	260.271	-1.171	40	0		CAABRL
[NH3+][C@@H](CCC(=O)N[C@H](CS(=O)(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001611158	303448472	/nfs/dbraw/zinc/44/84/72/303448472.db2.gz	LILPRIBNBBOTDK-CRCLSJGQSA-N	-2	0	298.273	-2.364	40	0		CAABRL
O=C([O-])[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000002545091	574411847	/nfs/dbraw/zinc/41/18/47/574411847.db2.gz	BIRSGZKFKXLSJQ-KLVWXMOXSA-N	-2	0	276.134	-3.376	40	0	endogenous,in-vitro	CAABRL
O=C([O-])/C=C/C(=O)NCCNC(=O)/C=C\C(=O)[O-]	ZINC000090623560	180014563	/nfs/dbraw/zinc/01/45/63/180014563.db2.gz	OYNNHEMQCZQNEW-HSFFGMMNSA-N	-2	0	256.214	-1.500	40	0		CAABRL
O=C([O-])C[C@@H](NC(=O)C[P@](=O)([O-])O)C(=O)[O-]	ZINC000001756826	304074042	/nfs/dbraw/zinc/07/40/42/304074042.db2.gz	ZZKNRXZVGOYGJT-GSVOUGTGSA-N	-3	0	255.119	-1.792	40	0	in-man	CAABRL
[NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001611157	372755135	/nfs/dbraw/zinc/75/51/35/372755135.db2.gz	LILPRIBNBBOTDK-WHFBIAKZSA-N	-2	0	298.273	-2.364	40	0		CAABRL
Nc1nc(N)c2nc(C(=O)[O-])c(C(=O)[O-])nc2n1	ZINC000001600855	372755472	/nfs/dbraw/zinc/75/54/72/372755472.db2.gz	WWGSSZBJZIWHAE-UHFFFAOYSA-N	-2	0	250.174	-1.019	40	0		CAABRL
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000002047359	372759724	/nfs/dbraw/zinc/75/97/24/372759724.db2.gz	BIRSGZKFKXLSJQ-QTBDOELSSA-N	-3	0	276.134	-3.376	40	0	endogenous,in-vivo	CAABRL
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002561051	372762039	/nfs/dbraw/zinc/76/20/39/372762039.db2.gz	MDCTVRUPVLZSPG-BQBZGAKWSA-N	-2	0	270.245	-1.676	40	0	endogenous,in-man	CAABRL
CC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002560824	372762500	/nfs/dbraw/zinc/76/25/00/372762500.db2.gz	OYEKBFDGDPUIGZ-FSPLSTOPSA-N	-2	0	260.246	-1.055	40	0		CAABRL
O=P([O-])([O-])OC[C@H]1S[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000039044667	372821898	/nfs/dbraw/zinc/82/18/98/372821898.db2.gz	NEOSARGPNYBRLE-VFUOTHLCSA-N	-2	0	276.203	-2.388	40	0		CAABRL
O=S(=O)([O-])CN1CCN(CS(=O)(=O)[O-])CC1	ZINC000019366016	372797416	/nfs/dbraw/zinc/79/74/16/372797416.db2.gz	PZABXFNBEVFLEB-UHFFFAOYSA-N	-2	0	274.320	-1.705	40	0		CAABRL
O=P([O-])([O-])OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000095864639	372891656	/nfs/dbraw/zinc/89/16/56/372891656.db2.gz	NEOSARGPNYBRLE-DVKNGEFBSA-N	-2	0	276.203	-2.388	40	0		CAABRL
O=C([O-])/C=C\C(=O)NCCNC(=O)/C=C\C(=O)[O-]	ZINC000100473925	372898721	/nfs/dbraw/zinc/89/87/21/372898721.db2.gz	OYNNHEMQCZQNEW-CCAGOZQPSA-N	-2	0	256.214	-1.500	40	0		CAABRL
O=C([O-])/C=C/C(=O)NCCCNC(=O)/C=C\C(=O)[O-]	ZINC000104088939	372902992	/nfs/dbraw/zinc/90/29/92/372902992.db2.gz	RCDMHMKCOQUIFA-VOERYJCWSA-N	-2	0	270.241	-1.110	40	0		CAABRL
O=[N+]([O-])Nc1n[nH]c(C2=NC(N=[N+]([O-])[O-])N=N2)n1	ZINC000409415773	373003768	/nfs/dbraw/zinc/00/37/68/373003768.db2.gz	FELWUPKVKNRWJO-OWOJBTEDSA-N	-2	0	256.142	-2.039	40	0		CAABRL
O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000003869662	373013169	/nfs/dbraw/zinc/01/31/69/373013169.db2.gz	HXXFSFRBOHSIMQ-URLGYRAOSA-N	-2	0	260.135	-3.104	40	0	in-vitro	CAABRL
COC(=O)[C@H](OCCOCC(=O)OCC(=O)[O-])C(=O)[O-]	ZINC000247839270	373302702	/nfs/dbraw/zinc/30/27/02/373302702.db2.gz	NIUKTUBWMWJRPC-MRVPVSSYSA-N	-2	0	294.212	-1.726	40	0		CAABRL
O=P([O-])([O-])OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000012494841	374087931	/nfs/dbraw/zinc/08/79/31/374087931.db2.gz	CBIDVWSRUUODHL-BNWJMWRWSA-N	-2	0	290.161	-3.742	40	0	endogenous,in-man	CAABRL
O=C([O-])CNC(=O)NCCNC(=O)NCC(=O)[O-]	ZINC000003047963	374138609	/nfs/dbraw/zinc/13/86/09/374138609.db2.gz	YVBXDFHBGMQBGV-UHFFFAOYSA-N	-2	0	262.222	-2.246	40	0		CAABRL
O=C([O-])[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000004095578	304209352	/nfs/dbraw/zinc/20/93/52/304209352.db2.gz	AIQDYKMWENWVQJ-QIUUJYRFSA-N	-3	0	274.118	-3.012	40	0	endogenous,in-man	CAABRL
CC(C)(C)c1nnc(N[C@H](CC(=O)[O-])C(=O)[O-])n(N)c1=O	ZINC000226822851	278576127	/nfs/dbraw/zinc/57/61/27/278576127.db2.gz	OQXYPXHNPKKRCB-RXMQYKEDSA-N	-2	0	299.287	-1.011	40	0		CAABRL
NC(=O)C[C@](O)(C(=O)[O-])[C@H](C(N)=O)C(=O)C(=O)[O-]	ZINC000001726377	303262024	/nfs/dbraw/zinc/26/20/24/303262024.db2.gz	HAUQKDLROJGDIF-FIQSIYOXSA-N	-2	0	262.174	-3.567	40	0		CAABRL
[NH3+][C@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001611159	303479987	/nfs/dbraw/zinc/47/99/87/303479987.db2.gz	LILPRIBNBBOTDK-UHNVWZDZSA-N	-2	0	298.273	-2.364	40	0		CAABRL
O=[N+]([O-])N=c1[n-]nc(-c2n[n-]c(=N[N+](=O)[O-])[nH]2)[nH]1	ZINC000016382824	304797248	/nfs/dbraw/zinc/79/72/48/304797248.db2.gz	JNKCFWLCWKCPCU-UHFFFAOYSA-N	-2	0	256.142	-1.203	40	0		CAABRL
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003869603	574412065	/nfs/dbraw/zinc/41/20/65/574412065.db2.gz	BIRSGZKFKXLSJQ-STGXQOJASA-N	-3	0	276.134	-3.376	40	0	endogenous,in-vitro	CAABRL
O=C([O-])[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000003869602	574412077	/nfs/dbraw/zinc/41/20/77/574412077.db2.gz	BIRSGZKFKXLSJQ-FCAWWPLPSA-N	-3	0	276.134	-3.376	40	0	endogenous,in-vitro	CAABRL
O=C1O[C@@H]([C@@H](O)CO)C([O-])=C1OS(=O)(=O)[O-]	ZINC000103657851	185853561	/nfs/dbraw/zinc/85/35/61/185853561.db2.gz	XDBMXUKHMOFBPJ-OKKQSCSOSA-N	-2	0	256.188	-2.146	40	0		CAABRL
O=C([O-])/C=C\C(=O)NCCCNC(=O)/C=C\C(=O)[O-]	ZINC000104088936	185894163	/nfs/dbraw/zinc/89/41/63/185894163.db2.gz	RCDMHMKCOQUIFA-JVLMNHKTSA-N	-2	0	270.241	-1.110	40	0		CAABRL
O=C([O-])CC[C@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	ZINC000005112940	304060842	/nfs/dbraw/zinc/06/08/42/304060842.db2.gz	VCVKIIDXVWEWSZ-RXMQYKEDSA-N	-4	0	263.202	-1.224	40	0		CAABRL
O=C([O-])C[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000004887587	304074117	/nfs/dbraw/zinc/07/41/17/304074117.db2.gz	LTHDIZOWAIGONP-KODRXGBYSA-N	-3	0	260.135	-2.347	40	0		CAABRL
[NH3+][C@H](CCC(=O)N[C@H](CS(=O)(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000001611160	372754063	/nfs/dbraw/zinc/75/40/63/372754063.db2.gz	LILPRIBNBBOTDK-RFZPGFLSSA-N	-2	0	298.273	-2.364	40	0		CAABRL
[NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000001731775	372756654	/nfs/dbraw/zinc/75/66/54/372756654.db2.gz	FYYSIASRLDJUNP-RFZPGFLSSA-N	-2	0	262.218	-1.777	40	0	endogenous,in-man	CAABRL
O=C([O-])/C=C/C(=O)NCCNC(=O)/C=C/C(=O)[O-]	ZINC000001679042	372757311	/nfs/dbraw/zinc/75/73/11/372757311.db2.gz	OYNNHEMQCZQNEW-ZPUQHVIOSA-N	-2	0	256.214	-1.500	40	0		CAABRL
O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000018140538	372784973	/nfs/dbraw/zinc/78/49/73/372784973.db2.gz	ZKLLSNQJRLJIGT-UYFOZJQFSA-N	-2	0	260.135	-3.260	40	0	endogenous,in-man	CAABRL
O=C([O-])[C@H](COP(=O)([O-])[O-])OP(=O)([O-])[O-]	ZINC000003869233	304171141	/nfs/dbraw/zinc/17/11/41/304171141.db2.gz	XOHUEYCVLUUEJJ-REOHCLBHSA-N	-5	0	266.035	-1.342	40	0	in-vitro	CAABRL
O=C1O[C@H]([C@@H](O)COP(=O)([O-])[O-])C([O-])=C1O	ZINC000100085175	372898545	/nfs/dbraw/zinc/89/85/45/372898545.db2.gz	KIENGQUGHPTFGC-JLAZNSOCSA-N	-3	0	256.103	-1.290	40	0	in-vitro	CAABRL
O=P([O-])([O-])OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000002522704	372980040	/nfs/dbraw/zinc/98/00/40/372980040.db2.gz	GACTWZZMVMUKNG-BXKVDMCESA-N	-2	0	262.151	-3.468	40	0	endogenous,in-man	CAABRL
O=C([O-])CN(CC(=O)[O-])C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000004825403	373012650	/nfs/dbraw/zinc/01/26/50/373012650.db2.gz	NNJYRENMDXLMEC-NAXOPYRSSA-N	-2	0	297.260	-4.107	40	0		CAABRL
COC(=O)[C@@H](OCCOCC(=O)OCC(=O)[O-])C(=O)[O-]	ZINC000247839313	373301752	/nfs/dbraw/zinc/30/17/52/373301752.db2.gz	NIUKTUBWMWJRPC-QMMMGPOBSA-N	-2	0	294.212	-1.726	40	0		CAABRL
COC(=O)[C@@H](OCC(=O)OCC(=O)[O-])C(=O)[O-]	ZINC000247808700	373302903	/nfs/dbraw/zinc/30/29/03/373302903.db2.gz	BFWKFLJTQXBESJ-LURJTMIESA-N	-2	0	250.159	-1.743	40	0		CAABRL
CCOC(=O)C[N-]S(=O)(=O)c1n[nH]c(=O)[n-]c1=O	ZINC000001916800	374015795	/nfs/dbraw/zinc/01/57/95/374015795.db2.gz	KCRVJBABBJOIFL-UHFFFAOYSA-N	-2	0	278.246	-2.700	40	0		CAABRL
O=P([O-])([O-])O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000003869665	374143580	/nfs/dbraw/zinc/14/35/80/374143580.db2.gz	HXXFSFRBOHSIMQ-GNFDWLABSA-N	-2	0	260.135	-3.104	40	0	in-vitro	CAABRL
O=C([O-])/C=C/C(=O)NCCCNC(=O)/C=C/C(=O)[O-]	ZINC000001679058	169740214	/nfs/dbraw/zinc/74/02/14/169740214.db2.gz	RCDMHMKCOQUIFA-ZUVMSYQZSA-N	-2	0	270.241	-1.110	40	0		CAABRL
O=C([O-])CCOc1nc(=O)[n-]c(OCCC(=O)[O-])n1	ZINC000002525325	169802400	/nfs/dbraw/zinc/80/24/00/169802400.db2.gz	ZMOPDSBYBGMOCI-UHFFFAOYSA-N	-3	0	273.201	-1.128	40	0		CAABRL
O=C([O-])C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000004887589	170036180	/nfs/dbraw/zinc/03/61/80/170036180.db2.gz	LTHDIZOWAIGONP-ZMIZWQJLSA-N	-3	0	260.135	-2.347	40	0		CAABRL
CCOC(=O)NC(S(=O)(=O)[O-])S(=O)(=O)[O-]	ZINC000005368837	170090196	/nfs/dbraw/zinc/09/01/96/170090196.db2.gz	JUQJAAHZJSDWAA-UHFFFAOYSA-N	-2	0	263.249	-1.208	40	0		CAABRL
O=[N+]([O-])N=c1[n-]nc(CCc2n[n-]c(=N[N+](=O)[O-])[nH]2)[nH]1	ZINC000016136366	170688290	/nfs/dbraw/zinc/68/82/90/170688290.db2.gz	SDKDMZIVZNSLSH-UHFFFAOYSA-N	-2	0	284.196	-1.663	40	0		CAABRL
NC(=O)C[C@@](O)(C(=O)[O-])[C@H](C(N)=O)C(=O)C(=O)[O-]	ZINC000001726378	303259233	/nfs/dbraw/zinc/25/92/33/303259233.db2.gz	HAUQKDLROJGDIF-SUZIUWRMSA-N	-2	0	262.174	-3.567	40	0		CAABRL
NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002560965	303259268	/nfs/dbraw/zinc/25/92/68/303259268.db2.gz	IIFDPDVJAHQFSR-WHFBIAKZSA-N	-2	0	261.234	-2.377	40	0	endogenous,in-man	CAABRL
NC(=O)C[C@](O)(C(=O)[O-])[C@@H](C(N)=O)C(=O)C(=O)[O-]	ZINC000001726379	303261967	/nfs/dbraw/zinc/26/19/67/303261967.db2.gz	HAUQKDLROJGDIF-KQONEMSQSA-N	-2	0	262.174	-3.567	40	0		CAABRL
O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003869604	574412093	/nfs/dbraw/zinc/41/20/93/574412093.db2.gz	BIRSGZKFKXLSJQ-MBMOQRBOSA-N	-3	0	276.134	-3.376	40	0	endogenous,in-vitro	CAABRL