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([O-])C[C@@]12O[C@H]3C=CC[NH2+][C@H]3[C@@H]1C(=O)N[C@H]2C(=O)[O-]	ZINC000095582577	185011985	/nfs/dbraw/zinc/01/19/85/185011985.db2.gz	RVLCVCHOUKAPIG-WCPLEAOBSA-N	-1	0	282.252	-1.674	1	0	in-vitro	CAAFRM
N[C@H](CCC(=O)[O-])C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000095617720	185015931	/nfs/dbraw/zinc/01/59/31/185015931.db2.gz	UDXGQZURTGBEOD-RITPCOANSA-N	-1	0	275.261	-1.987	1	0	endogenous,in-man	CAAFRM
CO[C@H]1O[C@H](/C=C/[P@@](=O)([O-])O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000096901791	185127900	/nfs/dbraw/zinc/12/79/00/185127900.db2.gz	HWQDOFBRTDWMAY-SUHLORJESA-N	-1	0	270.174	-1.868	1	0		CAAFRM
O=C([O-])C1=C[C@@H](O)CN(Cc2cc(=O)[nH]c(=O)[nH]2)C1	ZINC000096910953	185129574	/nfs/dbraw/zinc/12/95/74/185129574.db2.gz	WVINSJHLDGHQDI-MRVPVSSYSA-N	-1	0	267.241	-1.337	1	0		CAAFRM
Cn1nnc(-c2o[n-]c(=O)c2C[C@H]([NH3+])C(=O)[O-])n1	ZINC000002047742	169772216	/nfs/dbraw/zinc/77/22/16/169772216.db2.gz	YXLQKZHKWIKJKC-BYPYZUCNSA-N	-1	0	254.206	-1.887	1	0	in-vitro	CAAFRM
CC(=O)N[C@H]1c2ncc(CC(=O)[O-])n2[C@H](CO)[C@H](O)[C@@H]1O	ZINC000005114173	170067132	/nfs/dbraw/zinc/06/71/32/170067132.db2.gz	OBMORLCFLUTVPI-CZULRBLNSA-N	-1	0	299.283	-2.044	1	0	in-vitro	CAAFRM
CC(=O)N[C@H]1[C@H]2O[C@@](C(=O)[O-])(C[C@@H]1O)O[C@@H]2[C@H](O)CO	ZINC000005167361	170073037	/nfs/dbraw/zinc/07/30/37/170073037.db2.gz	NCMJSVDTRDLWJE-YRMXFSIDSA-N	-1	0	291.256	-2.826	1	0	in-vitro	CAAFRM
Cc1nn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](F)[C@@H]2O)c(=O)[n-]c1=O	ZINC000005503695	170105587	/nfs/dbraw/zinc/10/55/87/170105587.db2.gz	PERXHQJPMWDAFE-SDBNBOCMSA-N	-1	0	291.235	-2.810	1	0		CAAFRM
CO[C@@H]1O[C@@H]2CO[C@@](C)(C(=O)[O-])O[C@@H]2[C@H](O)[C@H]1O	ZINC000006067397	170173668	/nfs/dbraw/zinc/17/36/68/170173668.db2.gz	ZDZVLEQWFATHTF-IJWOWSJNSA-N	-1	0	264.230	-1.704	1	0	in-vivo	CAAFRM
Cc1cn([C@H]2CO[C@H](C[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000006521275	170209538	/nfs/dbraw/zinc/20/95/38/170209538.db2.gz	XEACDODEJOMQKP-RQJHMYQMSA-N	-1	0	292.184	-1.106	1	0		CAAFRM
Cc1cn([C@H]2CO[C@@H](C[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000006521278	170209560	/nfs/dbraw/zinc/20/95/60/170209560.db2.gz	XEACDODEJOMQKP-RNFRBKRXSA-N	-1	0	292.184	-1.106	1	0		CAAFRM
O=S(=O)([O-])OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000006753394	170240892	/nfs/dbraw/zinc/24/08/92/170240892.db2.gz	OKUVUONOJCDUJY-GKFJPSPNSA-N	-1	0	260.220	-3.394	1	0		CAAFRM
CC(=O)N[C@H]1[C@@H](O[C@@H](C)C(=O)[O-])[C@H](O)[C@H](CO)O[C@@H]1O	ZINC000007997781	170313084	/nfs/dbraw/zinc/31/30/84/170313084.db2.gz	MNLRQHMNZILYPY-FCAQIPGQSA-N	-1	0	293.272	-2.580	1	0		CAAFRM
Cn1nnnc1-c1o[n-]c(=O)c1C[C@H]([NH3+])C(=O)[O-]	ZINC000013643758	170571732	/nfs/dbraw/zinc/57/17/32/170571732.db2.gz	JLVXZYSVVWOWNA-BYPYZUCNSA-N	-1	0	254.206	-1.475	1	0		CAAFRM
Cn1cnc(-c2o[n-]c(=O)c2C[C@H]([NH3+])C(=O)[O-])n1	ZINC000013764889	170590620	/nfs/dbraw/zinc/59/06/20/170590620.db2.gz	GEEFQPZFVXQGCJ-YFKPBYRVSA-N	-1	0	253.218	-1.282	1	0		CAAFRM
O=C([O-])c1ccc(N[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000028760351	171573009	/nfs/dbraw/zinc/57/30/09/171573009.db2.gz	VXMVXDITZWJXJN-HHHUOAJASA-N	-1	0	299.279	-1.403	1	0		CAAFRM
[NH3+][C@@H](CCSCC(=O)NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000038219453	174137299	/nfs/dbraw/zinc/13/72/99/174137299.db2.gz	INEGLOJEHZUKTD-YFKPBYRVSA-N	-1	0	286.246	-1.227	1	0		CAAFRM
[NH3+][C@H](CCSCC(=O)NC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000038219454	174137585	/nfs/dbraw/zinc/13/75/85/174137585.db2.gz	INEGLOJEHZUKTD-RXMQYKEDSA-N	-1	0	286.246	-1.227	1	0		CAAFRM
O=C([O-])CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000038264926	174138178	/nfs/dbraw/zinc/13/81/78/174138178.db2.gz	RBDOXXGHVCOWJN-PMZAMSJHSA-N	-1	0	279.245	-3.233	1	0		CAAFRM
C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)NCC(=O)[O-]	ZINC000040565657	174337300	/nfs/dbraw/zinc/33/73/00/174337300.db2.gz	CIRUGAWDKVOYRE-LURJTMIESA-N	-1	0	298.255	-2.758	1	0		CAAFRM
NC1=NC(=O)N(C[C@@H](CO)CC[P@@](=O)([O-])O)CN1	ZINC000040753509	174396479	/nfs/dbraw/zinc/39/64/79/174396479.db2.gz	PZJAMWBYEASABJ-LURJTMIESA-N	-1	0	280.221	-1.540	1	0		CAAFRM
Nc1ncnc(=O)n1C[C@H]1CO[P@](=O)([O-])CO1	ZINC000040834577	174416676	/nfs/dbraw/zinc/41/66/76/174416676.db2.gz	UAPFSERRGPQDPO-YFKPBYRVSA-N	-1	0	262.162	-1.221	1	0		CAAFRM
Nc1ncn(CC=C2OC(=O)C(O)=C2[O-])c(=O)n1	ZINC000072170783	176333335	/nfs/dbraw/zinc/33/33/35/176333335.db2.gz	MTGUFNNLEWBDGC-RJRFIUFISA-N	-1	0	252.186	-1.011	1	0		CAAFRM
O=c1ccn(CCO[C@@H](CO)C[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000072175988	176334073	/nfs/dbraw/zinc/33/40/73/176334073.db2.gz	LTTSDQCTLIMWEL-ZETCQYMHSA-N	-1	0	294.200	-1.908	1	0		CAAFRM
O=C([O-])[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000095098984	560062719	/nfs/dbraw/zinc/06/27/19/560062719.db2.gz	KCWGTTYNHQOGSJ-KNDBQHFLSA-N	-1	0	286.236	-1.337	1	0	biogenic,in-vitro	CAAFRM
O=C([O-])[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000095098985	560062721	/nfs/dbraw/zinc/06/27/21/560062721.db2.gz	KCWGTTYNHQOGSJ-VEOFNUSFSA-N	-1	0	286.236	-1.337	1	0	biogenic,in-vitro	CAAFRM
O=C([O-])[C@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000004099159	560196518	/nfs/dbraw/zinc/19/65/18/560196518.db2.gz	DDXCFDOPXBPUJC-SDHGWXRISA-N	-1	0	268.218	-3.752	1	0	in-vitro	CAAFRM
C[C@H](O)[C@@H](O)c1nc2c(nc(N)[nH]c2=O)[n-]c1=O	ZINC000014515274	560222239	/nfs/dbraw/zinc/22/22/39/560222239.db2.gz	IZMMJLZUJAZKES-JLAZNSOCSA-N	-1	0	253.218	-1.997	1	0	biogenic,in-vitro	CAAFRM
NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013549694	571703670	/nfs/dbraw/zinc/70/36/70/571703670.db2.gz	SSHIXEILTLPAQT-WHFBIAKZSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-man	CAAFRM
C[S@@](=O)C[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261370	571738564	/nfs/dbraw/zinc/73/85/64/571738564.db2.gz	MQEBEBZYRKXMDL-AAANXKGNSA-N	-1	0	280.302	-1.874	1	0	endogenous,in-man	CAAFRM
C[S@](=O)C[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261377	571738603	/nfs/dbraw/zinc/73/86/03/571738603.db2.gz	MQEBEBZYRKXMDL-QMTARQSYSA-N	-1	0	280.302	-1.874	1	0	endogenous,in-man	CAAFRM
C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000012496578	571695229	/nfs/dbraw/zinc/69/52/29/571695229.db2.gz	RPVCUZZJCXVVDW-WDSKDSINSA-N	-1	0	275.261	-2.116	1	0	endogenous,in-man	CAAFRM
N[C@@H](CC(=O)[O-])C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000013514832	571702967	/nfs/dbraw/zinc/70/29/67/571702967.db2.gz	BEVYCXGDASRHRK-WHFBIAKZSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-man	CAAFRM
O=C([O-])[C@H]1C[C@](O)([C@]2(O)OC[C@H](O)[C@H]2O)C(=O)N1	ZINC000100772470	571815630	/nfs/dbraw/zinc/81/56/30/571815630.db2.gz	FLVJBXHFHKVHJN-KDUBMLPZSA-N	-1	0	263.202	-3.029	1	0	endogenous,in-man	CAAFRM
NC(=O)C[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261337	574413903	/nfs/dbraw/zinc/41/39/03/574413903.db2.gz	LLBCGXFFHNCCQC-UHNVWZDZSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-vitro	CAAFRM
NC(=O)C[C@H](N)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386049	574417421	/nfs/dbraw/zinc/41/74/21/574417421.db2.gz	LANRHYRSJHPOKO-LURJTMIESA-N	-1	0	269.261	-1.444	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CC[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386405	574417569	/nfs/dbraw/zinc/41/75/69/574417569.db2.gz	YVFIIBABMSJJJY-BYPYZUCNSA-N	-1	0	261.234	-1.545	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000100386540	574417609	/nfs/dbraw/zinc/41/76/09/574417609.db2.gz	ZXSVBYWDDNYOOR-BYPYZUCNSA-N	-1	0	261.234	-1.545	1	0	endogenous,in-vitro	CAAFRM
O=C([O-])C[C@@]12O[C@H]3C=CC[NH2+][C@H]3[C@@H]1C(=O)N[C@@H]2C(=O)[O-]	ZINC000095581864	185011279	/nfs/dbraw/zinc/01/12/79/185011279.db2.gz	RVLCVCHOUKAPIG-YHZLNDEXSA-N	-1	0	282.252	-1.674	1	0		CAAFRM
N[C@H](CC(=O)[O-])C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617702	185016577	/nfs/dbraw/zinc/01/65/77/185016577.db2.gz	BEVYCXGDASRHRK-RFZPGFLSSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-man	CAAFRM
O=C([O-])C1=C[C@H](O)CN(Cc2cc(=O)[nH]c(=O)[nH]2)C1	ZINC000096910954	185129541	/nfs/dbraw/zinc/12/95/41/185129541.db2.gz	WVINSJHLDGHQDI-QMMMGPOBSA-N	-1	0	267.241	-1.337	1	0		CAAFRM
C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000006032478	290805316	/nfs/dbraw/zinc/80/53/16/290805316.db2.gz	RPVCUZZJCXVVDW-RITPCOANSA-N	-1	0	275.261	-2.116	1	0	biogenic,in-vitro	CAAFRM
O=C([O-])[C@H]1O[C@H](NC(=O)c2ccncc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169345112	188660278	/nfs/dbraw/zinc/66/02/78/188660278.db2.gz	HPDBUIQSYRRMCD-BESMBUEOSA-N	-1	0	298.251	-2.296	1	0		CAAFRM
CC(=O)N[C@H]1c2ncc(CC(=O)[O-])n2[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000005114174	170067045	/nfs/dbraw/zinc/06/70/45/170067045.db2.gz	OBMORLCFLUTVPI-CDEVMZEPSA-N	-1	0	299.283	-2.044	1	0	in-vitro	CAAFRM
CC(=O)N[C@@H]1c2ncc(CC(=O)[O-])n2[C@H](CO)[C@H](O)[C@@H]1O	ZINC000005114168	170067219	/nfs/dbraw/zinc/06/72/19/170067219.db2.gz	OBMORLCFLUTVPI-GRLWKWRFSA-N	-1	0	299.283	-2.044	1	0	in-vitro	CAAFRM
C[C@@]1(C(=O)[O-])OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1	ZINC000006067398	170173541	/nfs/dbraw/zinc/17/35/41/170173541.db2.gz	QVVFNJUJKXWFAU-SAYMMRJXSA-N	-1	0	250.203	-2.358	1	0	in-vitro	CAAFRM
Cn1c(=O)[nH]c2ncnc(NCCS(=O)(=O)[O-])c21	ZINC000014594144	170638566	/nfs/dbraw/zinc/63/85/66/170638566.db2.gz	OTYWCUOKKIHICD-UHFFFAOYSA-N	-1	0	273.274	-1.044	1	0	in-vivo	CAAFRM
O=C([O-])[C@@H]1O[C@H](NC(=O)c2ccncc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000026982783	171505084	/nfs/dbraw/zinc/50/50/84/171505084.db2.gz	HPDBUIQSYRRMCD-DZEUPHNYSA-N	-1	0	298.251	-2.296	1	0		CAAFRM
O=C([O-])[C@@H]1O[C@H](NC(=O)c2ccncc2)[C@H](O)[C@H](O)[C@H]1O	ZINC000026982771	171505128	/nfs/dbraw/zinc/50/51/28/171505128.db2.gz	HPDBUIQSYRRMCD-VCMDJLOCSA-N	-1	0	298.251	-2.296	1	0		CAAFRM
C[C@@](O)([C@H](O)CO[PH](O)(O)O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000027090338	171507214	/nfs/dbraw/zinc/50/72/14/171507214.db2.gz	KCJSRWPPWSGDLH-YCHQMNKZSA-N	-1	0	292.177	-3.692	1	0		CAAFRM
C[C@H](O)[C@@H]1C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)[O-]	ZINC000028101526	171547709	/nfs/dbraw/zinc/54/77/09/171547709.db2.gz	JWBKZXUHEFRKRV-SKHQTKALSA-N	-1	0	277.298	-1.188	1	0		CAAFRM
O=C([O-])c1ccc(N[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000028760347	171573343	/nfs/dbraw/zinc/57/33/43/171573343.db2.gz	VXMVXDITZWJXJN-UHFZAUJKSA-N	-1	0	299.279	-1.403	1	0		CAAFRM
Nc1ncn(C[C@H](CO)OC[P@@](=O)([O-])O)c(=O)n1	ZINC000035259977	172092043	/nfs/dbraw/zinc/09/20/43/172092043.db2.gz	JEYKGEGRFZIHCQ-RXMQYKEDSA-N	-1	0	280.177	-2.267	1	0		CAAFRM
CC(=O)N[C@@H]1[C@@H](O)C[P@@](=O)([O-])O[C@H]1[C@@H](O)[C@@H](O)CO	ZINC000040393363	174252297	/nfs/dbraw/zinc/25/22/97/174252297.db2.gz	HAVDXBJREGIILI-VRGHQRLXSA-N	-1	0	299.216	-2.850	1	0		CAAFRM
O=c1ccn(CCO[C@H](CO)C[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000072175989	176333989	/nfs/dbraw/zinc/33/39/89/176333989.db2.gz	LTTSDQCTLIMWEL-SSDOTTSWSA-N	-1	0	294.200	-1.908	1	0		CAAFRM
CC(=O)N[C@@H]1[C@H](O)C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@@H](O)CO	ZINC000076938853	177133771	/nfs/dbraw/zinc/13/37/71/177133771.db2.gz	JINJZWSZQKHCIP-MMXSIBGTSA-N	-1	0	291.256	-3.067	1	0		CAAFRM
NC(=O)C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261339	574413906	/nfs/dbraw/zinc/41/39/06/574413906.db2.gz	LLBCGXFFHNCCQC-CRCLSJGQSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-vitro	CAAFRM
C[S@@](=O)C[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000085808299	574416783	/nfs/dbraw/zinc/41/67/83/574416783.db2.gz	MQEBEBZYRKXMDL-JIEPEINISA-N	-1	0	280.302	-1.874	1	0	endogenous,in-man	CAAFRM
[NH3+]CC(=O)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000003869332	560190507	/nfs/dbraw/zinc/19/05/07/560190507.db2.gz	OBQMLSFOUZUIOB-YIQPVQCUSA-N	-1	0	286.177	-3.383	1	0	in-vitro	CAAFRM
[NH3+]CC(=O)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003869334	560190535	/nfs/dbraw/zinc/19/05/35/560190535.db2.gz	OBQMLSFOUZUIOB-HTPUFBNKSA-N	-1	0	286.177	-3.383	1	0	in-vitro	CAAFRM
[NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003870804	560190839	/nfs/dbraw/zinc/19/08/39/560190839.db2.gz	LBNVXZROMBUNNQ-KVTDHHQDSA-N	-1	0	261.167	-3.502	1	0	in-vitro,metabolite	CAAFRM
NC(=O)CC[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027558	571768485	/nfs/dbraw/zinc/76/84/85/571768485.db2.gz	SSHIXEILTLPAQT-UHNVWZDZSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-man	CAAFRM
O=C([O-])[C@H]1C[C@](O)([C@]2(O)OC[C@@H](O)[C@H]2O)C(=O)N1	ZINC000100772469	571815621	/nfs/dbraw/zinc/81/56/21/571815621.db2.gz	FLVJBXHFHKVHJN-QAOGYTQISA-N	-1	0	263.202	-3.029	1	0	endogenous,in-man	CAAFRM
NC(=O)CC[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000013545072	574413339	/nfs/dbraw/zinc/41/33/39/574413339.db2.gz	YQFIYCPZHRSJBD-WHFBIAKZSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-vitro	CAAFRM
O=C([O-])[C@@H]1C[C@](O)([C@]2(O)OC[C@@H](O)[C@H]2O)C(=O)N1	ZINC000014856837	574413692	/nfs/dbraw/zinc/41/36/92/574413692.db2.gz	FLVJBXHFHKVHJN-SUYHMOMWSA-N	-1	0	263.202	-3.869	1	0	endogenous,in-man	CAAFRM
NC(=O)C[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261341	574413896	/nfs/dbraw/zinc/41/38/96/574413896.db2.gz	LLBCGXFFHNCCQC-RFZPGFLSSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-vitro	CAAFRM
NC(=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261336	574413898	/nfs/dbraw/zinc/41/38/98/574413898.db2.gz	LLBCGXFFHNCCQC-WHFBIAKZSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-vitro	CAAFRM
NC(N[C@H](CC(=O)[O-])C(=O)[O-])=[NH+]OCC[C@H]([NH3+])C(=O)[O-]	ZINC000040165526	574414656	/nfs/dbraw/zinc/41/46/56/574414656.db2.gz	SGYMGUGIGTWWLU-CRCLSJGQSA-N	-1	0	292.248	-2.238	1	0	endogenous,in-man	CAAFRM
NC(=O)CC[C@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486724	574415825	/nfs/dbraw/zinc/41/58/25/574415825.db2.gz	SSKZIGLGDMHKHX-YFKPBYRVSA-N	-1	0	275.261	-1.155	1	0	endogenous,in-vitro	CAAFRM
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000100351814	574417263	/nfs/dbraw/zinc/41/72/63/574417263.db2.gz	JDTUMPKOJBQPKX-JWXFUTCRSA-N	-1	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRM
NC(=O)C[C@@H](N)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386047	574417442	/nfs/dbraw/zinc/41/74/42/574417442.db2.gz	LANRHYRSJHPOKO-ZCFIWIBFSA-N	-1	0	269.261	-1.444	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000100386559	574417589	/nfs/dbraw/zinc/41/75/89/574417589.db2.gz	KJGZIFKYOUUFSU-YFKPBYRVSA-N	-1	0	275.261	-1.155	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CC(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000100386536	574417593	/nfs/dbraw/zinc/41/75/93/574417593.db2.gz	ZXSVBYWDDNYOOR-SCSAIBSYSA-N	-1	0	261.234	-1.545	1	0	endogenous,in-vitro	CAAFRM
N[C@@H](CC(=O)[O-])C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617703	185015909	/nfs/dbraw/zinc/01/59/09/185015909.db2.gz	BEVYCXGDASRHRK-UHNVWZDZSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-man	CAAFRM
N[C@H](CCC(=O)[O-])C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617722	185015970	/nfs/dbraw/zinc/01/59/70/185015970.db2.gz	UDXGQZURTGBEOD-PHDIDXHHSA-N	-1	0	275.261	-1.987	1	0	endogenous,in-man	CAAFRM
N[C@@H](CCC(=O)[O-])C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000095617721	185016071	/nfs/dbraw/zinc/01/60/71/185016071.db2.gz	UDXGQZURTGBEOD-WDSKDSINSA-N	-1	0	275.261	-1.987	1	0	endogenous,in-man	CAAFRM
N[C@@H](CCC(=O)[O-])C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617723	185016411	/nfs/dbraw/zinc/01/64/11/185016411.db2.gz	UDXGQZURTGBEOD-NTSWFWBYSA-N	-1	0	275.261	-1.987	1	0	endogenous,in-man	CAAFRM
N[C@H](CC(=O)[O-])C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000095617701	185016628	/nfs/dbraw/zinc/01/66/28/185016628.db2.gz	BEVYCXGDASRHRK-CRCLSJGQSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-man	CAAFRM
O=c1cnn([C@@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000005605666	170118903	/nfs/dbraw/zinc/11/89/03/170118903.db2.gz	XZRDFSAXRHHVPX-PNKGULFTSA-N	-1	0	275.217	-4.096	1	0		CAAFRM
CCCO[C@@H]1O[C@@H](CS(=O)(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005785257	170140452	/nfs/dbraw/zinc/14/04/52/170140452.db2.gz	GMMYGJFWVOLLIX-JTPBWFLFSA-N	-1	0	286.302	-1.892	1	0		CAAFRM
CCCO[C@H]1O[C@@H](CS(=O)(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000005785251	170140552	/nfs/dbraw/zinc/14/05/52/170140552.db2.gz	GMMYGJFWVOLLIX-ABRLLLAPSA-N	-1	0	286.302	-1.892	1	0		CAAFRM
COc1nc(N)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000005888450	170150280	/nfs/dbraw/zinc/15/02/80/170150280.db2.gz	KWNLCXYORSLHIP-HFXAWCPLSA-N	-1	0	288.260	-2.788	1	0		CAAFRM
COc1nc(N)c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000005888470	170150496	/nfs/dbraw/zinc/15/04/96/170150496.db2.gz	KWNLCXYORSLHIP-FULWYAMNSA-N	-1	0	288.260	-2.788	1	0		CAAFRM
Nc1ncnc2nn(CCOC[P@@](=O)([O-])O)nc21	ZINC000005941480	170159669	/nfs/dbraw/zinc/15/96/69/170159669.db2.gz	QMENNWTZZUDWCZ-UHFFFAOYSA-N	-1	0	274.177	-1.045	1	0		CAAFRM
C[C@]1(/C=C/CO)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O	ZINC000009302219	170370666	/nfs/dbraw/zinc/37/06/66/170370666.db2.gz	SXFNTTJHGURFHD-RCRIAUEHSA-N	-1	0	275.282	-1.266	1	0		CAAFRM
Cn1nnnc1-c1o[n-]c(=O)c1C[C@@H]([NH3+])C(=O)[O-]	ZINC000013643755	170571820	/nfs/dbraw/zinc/57/18/20/170571820.db2.gz	JLVXZYSVVWOWNA-SCSAIBSYSA-N	-1	0	254.206	-1.475	1	0		CAAFRM
O=C([O-])[C@@H]1O[C@H](NC(=O)c2ccncc2)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000026982777	171504975	/nfs/dbraw/zinc/50/49/75/171504975.db2.gz	HPDBUIQSYRRMCD-WNIYITNYSA-N	-1	0	298.251	-2.296	1	0		CAAFRM
[NH3+][C@@H](CCS(=O)(=O)CCC(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027089796	171507075	/nfs/dbraw/zinc/50/70/75/171507075.db2.gz	UCXHCQWQZNZKQL-LURJTMIESA-N	-1	0	296.301	-2.206	1	0		CAAFRM
[NH3+][C@H](CC[S@](=O)CCC(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027089269	171507102	/nfs/dbraw/zinc/50/71/02/171507102.db2.gz	UXDXOLUBBFNALE-FWCARGHBSA-N	-1	0	280.302	-1.872	1	0		CAAFRM
[NH3+][C@@H](CC[S@@](=O)CCC(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027089245	171507154	/nfs/dbraw/zinc/50/71/54/171507154.db2.gz	UXDXOLUBBFNALE-QQOXFEPMSA-N	-1	0	280.302	-1.872	1	0		CAAFRM
C[C@]1(/C=C\CO)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O	ZINC000027195484	171510146	/nfs/dbraw/zinc/51/01/46/171510146.db2.gz	SXFNTTJHGURFHD-BJTZKDDDSA-N	-1	0	275.282	-1.266	1	0		CAAFRM
[NH3+][C@@]1(C(=O)N[C@@H](CO)C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21	ZINC000028469061	171559699	/nfs/dbraw/zinc/55/96/99/171559699.db2.gz	UGVWAHAVAFASJX-QIMCWZKGSA-N	-1	0	272.257	-2.014	1	0		CAAFRM
O=C([O-])[C@H]1C[NH2+][C@@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H]1O	ZINC000038440550	174142097	/nfs/dbraw/zinc/14/20/97/174142097.db2.gz	UOPZEWVVILIZJY-QTBDOELSSA-N	-1	0	272.179	-1.983	1	0		CAAFRM
CO[C@H]1O[C@H](CCS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000040394593	174252625	/nfs/dbraw/zinc/25/26/25/174252625.db2.gz	PHCQZDKMGAYCIF-HEIBUPTGSA-N	-1	0	272.275	-2.282	1	0		CAAFRM
Cc1nc(N)nc(=O)n1C[C@@H](CO)OC[P@@](=O)([O-])O	ZINC000045336110	175360715	/nfs/dbraw/zinc/36/07/15/175360715.db2.gz	GZPCVWBWELCHCB-LURJTMIESA-N	-1	0	294.204	-1.958	1	0		CAAFRM
Nc1ncnc(=O)n1C[C@@H](CO)OC[P@@](=O)([O-])O	ZINC000045339625	175361370	/nfs/dbraw/zinc/36/13/70/175361370.db2.gz	PJLCZNISETZTLV-YFKPBYRVSA-N	-1	0	280.177	-2.267	1	0		CAAFRM
CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(=O)[O-])ccc2c1=O	ZINC000071340677	176130156	/nfs/dbraw/zinc/13/01/56/176130156.db2.gz	QSSKAPDQJSRLNH-UHFFFAOYSA-N	-1	0	299.264	-1.109	1	0		CAAFRM
O=C(CO)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000100351818	574417246	/nfs/dbraw/zinc/41/72/46/574417246.db2.gz	JDTUMPKOJBQPKX-BWBBJGPYSA-N	-1	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CCC(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386030	574417407	/nfs/dbraw/zinc/41/74/07/574417407.db2.gz	LAWRKXDSLFDONP-BYPYZUCNSA-N	-1	0	260.250	-2.144	1	0	endogenous,in-vitro	CAAFRM
CC(=O)N[C@@H]1[C@H](O)C=C(C(=O)[O-])O[C@@H]1OC[C@H](O)CO	ZINC000049071984	519691365	/nfs/dbraw/zinc/69/13/65/519691365.db2.gz	HEEZEJCEFZJVGN-XGEHYKCOSA-N	-1	0	291.256	-2.453	1	0		CAAFRM
CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CNC=O)[C@H]2S1(=O)=O	ZINC000066156983	520648925	/nfs/dbraw/zinc/64/89/25/520648925.db2.gz	GADQRQAQXZRDHB-GKROBHDKSA-N	-1	0	290.297	-1.823	1	0		CAAFRM
O=[P@]([O-])(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000013515086	560218116	/nfs/dbraw/zinc/21/81/16/560218116.db2.gz	WJEZSLBGCUKRIK-ZFYZTMLRSA-N	-1	0	274.162	-3.062	1	0	in-vitro,metabolite	CAAFRM
O=C([O-])[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000095098987	560062704	/nfs/dbraw/zinc/06/27/04/560062704.db2.gz	KCWGTTYNHQOGSJ-LNGZZDABSA-N	-1	0	286.236	-1.337	1	0	biogenic,in-vitro	CAAFRM
[NH3+][C@@H](CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003870801	560190867	/nfs/dbraw/zinc/19/08/67/560190867.db2.gz	LBNVXZROMBUNNQ-BGPJRJDNSA-N	-1	0	261.167	-3.502	1	0	in-vitro,metabolite	CAAFRM
O=P([O-])([O-])OC[C@H]1O[C@@H](N2C=CC=[NH+]C2)[C@H](O)[C@@H]1O	ZINC000004096143	560193797	/nfs/dbraw/zinc/19/37/97/560193797.db2.gz	IMMVEDGQFAPQQH-FNCVBFRFSA-N	-1	0	294.200	-1.600	1	0	in-vitro	CAAFRM
CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O[C@H](C)C(=O)[O-]	ZINC000004245658	560197866	/nfs/dbraw/zinc/19/78/66/560197866.db2.gz	MNLRQHMNZILYPY-FFRKDOKMSA-N	-1	0	293.272	-2.580	1	0	in-vitro	CAAFRM
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O[C@H](C)C(=O)[O-]	ZINC000004245656	560197885	/nfs/dbraw/zinc/19/78/85/560197885.db2.gz	MNLRQHMNZILYPY-PXLMRPPQSA-N	-1	0	293.272	-2.580	1	0	in-vitro	CAAFRM
C[S@](=O)C[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261372	571738468	/nfs/dbraw/zinc/73/84/68/571738468.db2.gz	MQEBEBZYRKXMDL-PCPWYLJTSA-N	-1	0	280.302	-1.874	1	0	endogenous,in-man	CAAFRM
C[S@@](=O)C[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261374	571738554	/nfs/dbraw/zinc/73/85/54/571738554.db2.gz	MQEBEBZYRKXMDL-DPBSSZIPSA-N	-1	0	280.302	-1.874	1	0	endogenous,in-man	CAAFRM
NC(=O)CC[C@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050026919	571765673	/nfs/dbraw/zinc/76/56/73/571765673.db2.gz	SSHIXEILTLPAQT-CRCLSJGQSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-man	CAAFRM
O=C([O-])[C@H]1C[C@](O)([C@@]2(O)OC[C@H](O)[C@H]2O)C(=O)N1	ZINC000100772468	571815613	/nfs/dbraw/zinc/81/56/13/571815613.db2.gz	FLVJBXHFHKVHJN-AQCYNBHVSA-N	-1	0	263.202	-3.029	1	0	endogenous,in-man	CAAFRM
NC(=O)CC[C@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050027248	574414945	/nfs/dbraw/zinc/41/49/45/574414945.db2.gz	YQFIYCPZHRSJBD-UHNVWZDZSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CC[C@@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050027297	574414965	/nfs/dbraw/zinc/41/49/65/574414965.db2.gz	YQFIYCPZHRSJBD-RFZPGFLSSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CC[C@@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486722	574415847	/nfs/dbraw/zinc/41/58/47/574415847.db2.gz	SSKZIGLGDMHKHX-RXMQYKEDSA-N	-1	0	275.261	-1.155	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CCC(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000100386556	574417597	/nfs/dbraw/zinc/41/75/97/574417597.db2.gz	KJGZIFKYOUUFSU-RXMQYKEDSA-N	-1	0	275.261	-1.155	1	0	endogenous,in-vitro	CAAFRM
Cn1cnc(-c2o[n-]c(=O)c2C[C@@H]([NH3+])C(=O)[O-])n1	ZINC000013764887	581099905	/nfs/dbraw/zinc/09/99/05/581099905.db2.gz	GEEFQPZFVXQGCJ-RXMQYKEDSA-N	-1	0	253.218	-1.282	1	0		CAAFRM
Cn1c[n+](CC(=O)[O-])c2nc(NCC(=O)[O-])[nH]c(=O)c21	ZINC000103292797	185827648	/nfs/dbraw/zinc/82/76/48/185827648.db2.gz	CMZUZGMENUTTEX-UHFFFAOYSA-O	-1	0	282.236	-1.458	1	0		CAAFRM
O=C([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000028759928	372804592	/nfs/dbraw/zinc/80/45/92/372804592.db2.gz	VXMVXDITZWJXJN-PZWNZHSQSA-N	-1	0	299.279	-1.403	1	0		CAAFRM
CC(=O)N[C@@H]1c2ncc(CC(=O)[O-])n2[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000005114169	170067214	/nfs/dbraw/zinc/06/72/14/170067214.db2.gz	OBMORLCFLUTVPI-DMLMCSCLSA-N	-1	0	299.283	-2.044	1	0	in-vitro	CAAFRM
O=C([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000005161838	170072489	/nfs/dbraw/zinc/07/24/89/170072489.db2.gz	VXMVXDITZWJXJN-LDMBFOFVSA-N	-1	0	299.279	-1.403	1	0		CAAFRM
Cc1nn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](F)[C@@H]2O)c(=O)[n-]c1=O	ZINC000005503693	170105572	/nfs/dbraw/zinc/10/55/72/170105572.db2.gz	PERXHQJPMWDAFE-FIJBBSBCSA-N	-1	0	291.235	-2.810	1	0		CAAFRM
O=C([O-])C1=C[C@@H](O)[C@H](O)[C@@H]([C@H](O)[C@H](O)CO)O1	ZINC000006021860	170168991	/nfs/dbraw/zinc/16/89/91/170168991.db2.gz	IZHMZNLAOQHCDZ-VFFADMPCSA-N	-1	0	250.203	-3.210	1	0		CAAFRM
Nc1ccn([C@H]2CO[C@H](C[P@@](=O)([O-])O)O2)c(=O)n1	ZINC000006524869	170209728	/nfs/dbraw/zinc/20/97/28/170209728.db2.gz	UMPPJLRQSJWELG-RQJHMYQMSA-N	-1	0	277.173	-1.125	1	0		CAAFRM
Nc1ccn([C@H]2CO[C@@H](C[P@@](=O)([O-])O)O2)c(=O)n1	ZINC000006524870	170209784	/nfs/dbraw/zinc/20/97/84/170209784.db2.gz	UMPPJLRQSJWELG-RNFRBKRXSA-N	-1	0	277.173	-1.125	1	0		CAAFRM
[NH3+][C@H](Cn1ccc(=O)n(CC(=O)[O-])c1=O)C(=O)[O-]	ZINC000013677274	170576728	/nfs/dbraw/zinc/57/67/28/170576728.db2.gz	RZATURTZNFWBEY-RXMQYKEDSA-N	-1	0	257.202	-2.494	1	0		CAAFRM
[NH3+][C@@H](CC[S@](=O)CCC(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027089261	171507032	/nfs/dbraw/zinc/50/70/32/171507032.db2.gz	UXDXOLUBBFNALE-AHGSNSTDSA-N	-1	0	280.302	-1.872	1	0		CAAFRM
CO[C@@H]1O[C@H](CS[C@@H](C)C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000029347792	171594906	/nfs/dbraw/zinc/59/49/06/171594906.db2.gz	OCAYEUCMYBFXLD-FCXSISOOSA-N	-1	0	282.314	-1.353	1	0		CAAFRM
Cc1nn([C@H]2O[C@H](CO)[C@@H](O)[C@@H](F)[C@@H]2O)c(=O)[n-]c1=O	ZINC000031871690	171652203	/nfs/dbraw/zinc/65/22/03/171652203.db2.gz	PERXHQJPMWDAFE-LVAAGULDSA-N	-1	0	291.235	-2.810	1	0		CAAFRM
COc1nc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[n-]1	ZINC000031897036	171655794	/nfs/dbraw/zinc/65/57/94/171655794.db2.gz	KWNLCXYORSLHIP-FJFJXFQQSA-N	-1	0	288.260	-2.788	1	0		CAAFRM
C[C@H](Cn1cnc(N)nc1=O)OC[P@@](=O)([O-])O	ZINC000035259972	172091747	/nfs/dbraw/zinc/09/17/47/172091747.db2.gz	IDSOVUSDCVUOLN-RXMQYKEDSA-N	-1	0	264.178	-1.239	1	0		CAAFRM
NS(=O)(=O)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000045317155	175357908	/nfs/dbraw/zinc/35/79/08/175357908.db2.gz	FCQDJTXNFBKMBE-WAXACMCWSA-N	-1	0	257.220	-3.833	1	0		CAAFRM
Cc1nc(N)n(C[C@@H](CO)OC[P@@](=O)([O-])O)c(=O)n1	ZINC000045336349	175360924	/nfs/dbraw/zinc/36/09/24/175360924.db2.gz	YMQDCKOYIOZGBS-LURJTMIESA-N	-1	0	294.204	-1.958	1	0		CAAFRM
CC(=O)N[C@@H]1[C@H](O)C=C(C(=O)[O-])O[C@H]1[C@@H](O)[C@H](O)CO	ZINC000076938849	177133708	/nfs/dbraw/zinc/13/37/08/177133708.db2.gz	JINJZWSZQKHCIP-MHEFBVQGSA-N	-1	0	291.256	-3.067	1	0		CAAFRM
CC(=O)N[C@@H]1[C@H]([C@@H](O)[C@@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O	ZINC000028108334	278151923	/nfs/dbraw/zinc/15/19/23/278151923.db2.gz	JINJZWSZQKHCIP-FACSAILSSA-N	-1	0	291.256	-3.067	1	0		CAAFRM
NC(=O)CCC(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486509	574415697	/nfs/dbraw/zinc/41/56/97/574415697.db2.gz	URHSSHAXXAVPPY-SCSAIBSYSA-N	-1	0	261.234	-1.545	1	0	endogenous,in-vitro	CAAFRM
O=C([O-])[C@@H]1CCC(=O)N1C[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000095914654	560055463	/nfs/dbraw/zinc/05/54/63/560055463.db2.gz	VMOJEEZNLOLYBG-IBRKFXTQSA-N	-1	0	291.256	-3.137	1	0	biogenic,in-vitro	CAAFRM
[NH3+][C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000003869947	560190567	/nfs/dbraw/zinc/19/05/67/560190567.db2.gz	YMJBYRVFGYXULK-YJRYQGEOSA-N	-1	0	259.151	-3.138	1	0	in-vitro,metabolite	CAAFRM
O=C([O-])[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000095098988	560062692	/nfs/dbraw/zinc/06/26/92/560062692.db2.gz	KCWGTTYNHQOGSJ-KZFLBEFCSA-N	-1	0	286.236	-1.337	1	0	biogenic,in-vitro	CAAFRM
CO[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000033832402	560088347	/nfs/dbraw/zinc/08/83/47/560088347.db2.gz	JHZXMTZJWGLQRP-PMZAMSJHSA-N	-1	0	280.229	-2.542	1	0	biogenic,in-vitro	CAAFRM
[NH3+]C1[C@@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000004095615	560193465	/nfs/dbraw/zinc/19/34/65/560193465.db2.gz	AYESCHMRXGYEFV-UYSNGIAKSA-N	-1	0	259.151	-3.751	1	0	in-vitro	CAAFRM
O=C1Cc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[N-]C=N1	ZINC000004095834	560193614	/nfs/dbraw/zinc/19/36/14/560193614.db2.gz	RMYCRPUHGBJDGW-PNHWDRBUSA-N	-1	0	282.256	-1.983	1	0	in-vitro	CAAFRM
CC(C)CC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000005360194	571688651	/nfs/dbraw/zinc/68/86/51/571688651.db2.gz	VOJAALAAOYUSCT-ZCLKDUABSA-N	-1	0	278.257	-1.532	1	0	endogenous,world	CAAFRM
O=C([O-])[C@H]1C[C@](O)([C@@]2(O)OC[C@@H](O)[C@H]2O)C(=O)N1	ZINC000013373389	571698949	/nfs/dbraw/zinc/69/89/49/571698949.db2.gz	FLVJBXHFHKVHJN-WVANLWNPSA-N	-1	0	263.202	-3.029	1	0	endogenous,in-man	CAAFRM
NC(N[C@@H](CC(=O)[O-])C(=O)[O-])=[NH+]OCC[C@H]([NH3+])C(=O)[O-]	ZINC000013382915	571700210	/nfs/dbraw/zinc/70/02/10/571700210.db2.gz	SGYMGUGIGTWWLU-WHFBIAKZSA-N	-1	0	292.248	-2.238	1	0	endogenous,in-man	CAAFRM
NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027590	571768453	/nfs/dbraw/zinc/76/84/53/571768453.db2.gz	SSHIXEILTLPAQT-RFZPGFLSSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-man	CAAFRM
O=C([O-])[C@@H]1C[C@](O)([C@]2(O)OC[C@H](O)[C@H]2O)C(=O)N1	ZINC000014856839	574413687	/nfs/dbraw/zinc/41/36/87/574413687.db2.gz	FLVJBXHFHKVHJN-DPPUOXHASA-N	-1	0	263.202	-3.869	1	0	endogenous,in-man	CAAFRM
NC(=O)CC[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050026841	574414868	/nfs/dbraw/zinc/41/48/68/574414868.db2.gz	YQFIYCPZHRSJBD-CRCLSJGQSA-N	-1	0	261.234	-2.377	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CCC(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486512	574415718	/nfs/dbraw/zinc/41/57/18/574415718.db2.gz	URHSSHAXXAVPPY-BYPYZUCNSA-N	-1	0	261.234	-1.545	1	0	endogenous,in-vitro	CAAFRM
C[S@@](=O)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000085808290	574416799	/nfs/dbraw/zinc/41/67/99/574416799.db2.gz	MQEBEBZYRKXMDL-OHJQTGGRSA-N	-1	0	280.302	-1.874	1	0	endogenous,in-man	CAAFRM
O=C(CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000100351825	574417252	/nfs/dbraw/zinc/41/72/52/574417252.db2.gz	JDTUMPKOJBQPKX-JRTVQGFMSA-N	-1	0	290.161	-3.899	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CCC(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386028	574417436	/nfs/dbraw/zinc/41/74/36/574417436.db2.gz	LAWRKXDSLFDONP-SCSAIBSYSA-N	-1	0	260.250	-2.144	1	0	endogenous,in-vitro	CAAFRM
NC(=O)CC[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386401	574417559	/nfs/dbraw/zinc/41/75/59/574417559.db2.gz	YVFIIBABMSJJJY-SCSAIBSYSA-N	-1	0	261.234	-1.545	1	0	endogenous,in-vitro	CAAFRM