smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n+]1O	ZINC000095577530	185011089	/nfs/dbraw/zinc/01/10/89/185011089.db2.gz	GFFPFDZXIVTAHU-XVFCMESISA-N	1	0	259.218	-3.325	1	0		CAAFRO
[NH3+][C@@H](CCC(=O)NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000095617741	185015935	/nfs/dbraw/zinc/01/59/35/185015935.db2.gz	NPKNLZYTSOWNFP-VQVTYTSYSA-N	1	0	259.262	-2.456	1	0	endogenous,in-man	CAAFRO
[NH3+]CCCC[C@@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000095617763	185016130	/nfs/dbraw/zinc/01/61/30/185016130.db2.gz	BFDLYDRHDPSQHM-DJLDLDEBSA-N	1	0	259.306	-1.511	1	0	endogenous,in-man	CAAFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000095617726	185016408	/nfs/dbraw/zinc/01/64/08/185016408.db2.gz	AZDCVMCXGLWYHN-CSMHCCOUSA-N	1	0	287.320	-2.458	1	0	endogenous,in-man	CAAFRO
[NH3+]CCCC[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000095617736	185016632	/nfs/dbraw/zinc/01/66/32/185016632.db2.gz	BXAQOKHDAYJQPA-HRDYMLBCSA-N	1	0	259.306	-1.592	1	0	endogenous,in-man	CAAFRO
NC(=O)CC[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O	ZINC000096921278	185130799	/nfs/dbraw/zinc/13/07/99/185130799.db2.gz	PRWHDGWJTJKCMM-JGVFFNPUSA-N	1	0	282.304	-2.485	1	0		CAAFRO
NC(=O)C[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000050027391	571767344	/nfs/dbraw/zinc/76/73/44/571767344.db2.gz	JPNRPAJITHRXRH-RNFRBKRXSA-N	1	0	260.294	-2.113	1	0	endogenous,in-man	CAAFRO
COC(=O)[C@@H]1O[C@H](SCC[NH3+])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000255998946	190000888	/nfs/dbraw/zinc/00/08/88/190000888.db2.gz	RFHOUCJSGFDVLE-AJDRIWCOSA-N	1	0	267.303	-2.341	1	0		CAAFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000033967434	409500319	/nfs/dbraw/zinc/50/03/19/409500319.db2.gz	HMNSRTLZAJHSIK-JGVFFNPUSA-N	1	0	271.321	-1.429	1	0	endogenous,in-vitro	CAAFRO
Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c21	ZINC000005116717	170067991	/nfs/dbraw/zinc/06/79/91/170067991.db2.gz	VJNXUFOTKNTNPG-IOSLPCCCSA-O	1	0	283.264	-2.427	1	0	endogenous,in-man	CAAFRO
C[NH+](C)[C@@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO	ZINC000005317833	170085306	/nfs/dbraw/zinc/08/53/06/170085306.db2.gz	CNRXXRJDMFDIEY-IQEPQDSISA-N	1	0	294.315	-1.411	1	0		CAAFRO
Nc1nc2c(ncn2[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000006253028	170185708	/nfs/dbraw/zinc/18/57/08/170185708.db2.gz	JUWYSPSHBRXOGR-FJFJXFQQSA-N	1	0	282.260	-2.308	1	0		CAAFRO
COC(=O)[C@H]1O[C@H](SCC[NH3+])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000017122754	170726165	/nfs/dbraw/zinc/72/61/65/170726165.db2.gz	RFHOUCJSGFDVLE-GOXFSFIGSA-N	1	0	267.303	-2.341	1	0		CAAFRO
Cc1cn([C@@H]2O[C@H](CO)[C@@H](C[NH3+])[C@@H]2O)c(=O)[nH]c1=O	ZINC000038438587	174141198	/nfs/dbraw/zinc/14/11/98/174141198.db2.gz	JYDMCTQCWURNLL-BDNRQGISSA-N	1	0	271.273	-2.329	1	0		CAAFRO
CC(C)C[C@H](CO)[NH2+]C[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000040379679	174250123	/nfs/dbraw/zinc/25/01/23/174250123.db2.gz	NFDKHBKGVOUFID-LZQZFOIKSA-N	1	0	263.334	-1.536	1	0		CAAFRO
O=c1[nH]cnc2c(C[NH2+][C@@H](CO)[C@H](O)CO)c[nH]c21	ZINC000040422365	174257677	/nfs/dbraw/zinc/25/76/77/174257677.db2.gz	CGYSFECPLYEOMH-JGVFFNPUSA-N	1	0	268.273	-1.945	1	0		CAAFRO
CC(=O)NC[C@H]1[C@H](O)[C@H](O)[C@@H]2[C@H](O)C[C@@H](CO)[N@H+]12	ZINC000045348318	175361666	/nfs/dbraw/zinc/36/16/66/175361666.db2.gz	MQMFKTWPMVRWJQ-OJHQEIPXSA-N	1	0	260.290	-2.977	1	0		CAAFRO
NC(=O)CC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000100387398	574417941	/nfs/dbraw/zinc/41/79/41/574417941.db2.gz	JCNZAAYWNJHDLD-LURJTMIESA-N	1	0	260.294	-1.281	1	0	endogenous,in-vitro	CAAFRO
NC(=O)CC(NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000100387395	574417949	/nfs/dbraw/zinc/41/79/49/574417949.db2.gz	JCNZAAYWNJHDLD-ZCFIWIBFSA-N	1	0	260.294	-1.281	1	0	endogenous,in-vitro	CAAFRO
[NH3+]CCCC[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-]	ZINC000095617735	574417007	/nfs/dbraw/zinc/41/70/07/574417007.db2.gz	BXAQOKHDAYJQPA-XHNCKOQMSA-N	1	0	259.306	-1.592	1	0	endogenous,in-man	CAAFRO
NNc1[nH+]cnc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049018076	527288469	/nfs/dbraw/zinc/28/84/69/527288469.db2.gz	AURFZFSFOHBPNJ-NKIIXMILSA-N	1	0	281.272	-1.672	1	0		CAAFRO
C[C@@H](O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000014855882	560227061	/nfs/dbraw/zinc/22/70/61/560227061.db2.gz	XNSKSTRGQIPTSE-DSYKOEDSSA-N	1	0	275.309	-2.473	1	0	endogenous,in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000167908033	574419464	/nfs/dbraw/zinc/41/94/64/574419464.db2.gz	MRSWIKOMENDNCQ-FXQIFTODSA-N	1	0	287.320	-2.377	1	0	endogenous,in-vitro	CAAFRO
[NH3+]CCCC[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000202422766	574420052	/nfs/dbraw/zinc/42/00/52/574420052.db2.gz	BFDLYDRHDPSQHM-CIUDSAMLSA-N	1	0	259.306	-1.511	1	0	endogenous,in-vitro	CAAFRO
NC(=O)c1ccc[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	ZINC000003870110	560190768	/nfs/dbraw/zinc/19/07/68/560190768.db2.gz	JLEBZPBDRKPWTD-SJQPAMGKSA-O	1	0	255.250	-2.316	1	0	in-vitro	CAAFRO
C[C@H](O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000014855884	560227157	/nfs/dbraw/zinc/22/71/57/560227157.db2.gz	XNSKSTRGQIPTSE-LYFYHCNISA-N	1	0	275.309	-2.473	1	0	endogenous,in-vitro	CAAFRO
O=C(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]1C[C@@H](O)CN1	ZINC000014507875	571711078	/nfs/dbraw/zinc/71/10/78/571711078.db2.gz	GUEWQMQDXXTGGY-QABYPAFVSA-N	1	0	293.272	-3.948	1	0	endogenous,in-man	CAAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000034018756	571748602	/nfs/dbraw/zinc/74/86/02/571748602.db2.gz	JSLGXODUIAFWCF-WDSKDSINSA-N	1	0	288.308	-2.978	1	0	endogenous,in-man	CAAFRO
NC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000034893633	571752620	/nfs/dbraw/zinc/75/26/20/571752620.db2.gz	CLSDNFWKGFJIBZ-HTQZYQBOSA-N	1	0	274.321	-1.722	1	0	endogenous,in-man	CAAFRO
NC(=O)CC[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000034951647	571752624	/nfs/dbraw/zinc/75/26/24/571752624.db2.gz	OAPNERBWQWUPTI-JGVFFNPUSA-N	1	0	274.321	-1.722	1	0	endogenous,in-man	CAAFRO
NC(=O)CC[C@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000034893635	571752728	/nfs/dbraw/zinc/75/27/28/571752728.db2.gz	CLSDNFWKGFJIBZ-JGVFFNPUSA-N	1	0	274.321	-1.722	1	0	endogenous,in-man	CAAFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([NH3+])CO)C(=O)[O-]	ZINC000050027395	571767488	/nfs/dbraw/zinc/76/74/88/571767488.db2.gz	RZEQTVHJZCIUBT-RITPCOANSA-N	1	0	261.282	-2.861	1	0	endogenous,in-man	CAAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000261497196	571862740	/nfs/dbraw/zinc/86/27/40/571862740.db2.gz	MRSWIKOMENDNCQ-GJMOJQLCSA-N	1	0	287.320	-2.377	1	0	endogenous,in-vitro	CAAFRO
C[C@H](O)[C@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000013372532	574413193	/nfs/dbraw/zinc/41/31/93/574413193.db2.gz	XNSKSTRGQIPTSE-XVMARJQXSA-N	1	0	275.309	-2.473	1	0	endogenous,in-man	CAAFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000033967433	574414167	/nfs/dbraw/zinc/41/41/67/574414167.db2.gz	HMNSRTLZAJHSIK-HTQZYQBOSA-N	1	0	271.321	-1.429	1	0	endogenous,in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000034018758	574414185	/nfs/dbraw/zinc/41/41/85/574414185.db2.gz	JSLGXODUIAFWCF-NTSWFWBYSA-N	1	0	288.308	-2.978	1	0	endogenous,in-vitro	CAAFRO
NC(=O)CC[C@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000034893637	574414269	/nfs/dbraw/zinc/41/42/69/574414269.db2.gz	LFFMZMYNSAJLIG-YUMQZZPRSA-N	1	0	274.321	-1.722	1	0	endogenous,in-vitro	CAAFRO
C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000040439714	574414684	/nfs/dbraw/zinc/41/46/84/574414684.db2.gz	XNSKSTRGQIPTSE-VQVTYTSYSA-N	1	0	275.309	-2.473	1	0	endogenous,in-vitro	CAAFRO
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000069485985	574415615	/nfs/dbraw/zinc/41/56/15/574415615.db2.gz	HYLXOQURIOCKIH-FSDSQADBSA-N	1	0	275.309	-2.473	1	0	endogenous,in-vitro	CAAFRO
[NH3+]CCCC[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-]	ZINC000095617733	574417019	/nfs/dbraw/zinc/41/70/19/574417019.db2.gz	BXAQOKHDAYJQPA-CIUDSAMLSA-N	1	0	259.306	-1.592	1	0	endogenous,in-man	CAAFRO
O=c1[nH]cnc2c(C[C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c21	ZINC000089470112	581101335	/nfs/dbraw/zinc/10/13/35/581101335.db2.gz	GDKTVHSTESKMGV-HLQDMEJYSA-N	1	0	280.284	-1.740	1	0		CAAFRO
O=c1[nH]cnc2c(C[C@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c21	ZINC000089470110	581101435	/nfs/dbraw/zinc/10/14/35/581101435.db2.gz	GDKTVHSTESKMGV-FEMGGFCSSA-N	1	0	280.284	-1.740	1	0		CAAFRO
O=C(CCc1ccccc1)NC[C@@H]1[NH2+][C@H](CO)[C@H](O)[C@H]1O	ZINC000026006349	581101799	/nfs/dbraw/zinc/10/17/99/581101799.db2.gz	XXVVDFLXGRVOFK-NEBZKDRISA-N	1	0	294.351	-1.210	1	0		CAAFRO
COC(=O)C[C@@H]1C=C[C@@H](NC(=O)C[NH+](C)C)[C@@H](CO)O1	ZINC000095600817	185015012	/nfs/dbraw/zinc/01/50/12/185015012.db2.gz	HZKYCMYTTRSYQY-HBNTYKKESA-N	1	0	286.328	-1.088	3	0		CAAFRO
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CO	ZINC000096921288	185130943	/nfs/dbraw/zinc/13/09/43/185130943.db2.gz	NEIBBEQQLHWESX-JGVFFNPUSA-N	1	0	256.262	-2.070	1	0		CAAFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000100770801	571813495	/nfs/dbraw/zinc/81/34/95/571813495.db2.gz	MRSWIKOMENDNCQ-XLPZGREQSA-N	1	0	287.320	-2.377	1	0	endogenous,in-vitro	CAAFRO
[NH3+][C@H](CCC(=O)NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000100771078	571813638	/nfs/dbraw/zinc/81/36/38/571813638.db2.gz	NPKNLZYTSOWNFP-QYNIQEEDSA-N	1	0	259.262	-2.456	1	0	endogenous,in-vitro	CAAFRO
NC(=O)[C@@H]1CCCN1C(=O)CN[C@H]1CCC[NH2+]C1	ZINC000084670091	178912081	/nfs/dbraw/zinc/91/20/81/178912081.db2.gz	UNDZYDKTCJHHQO-UWVGGRQHSA-N	1	0	254.334	-1.196	1	0		CAAFRO
C[C@@H]([NH3+])c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000003802684	169913217	/nfs/dbraw/zinc/91/32/17/169913217.db2.gz	VCYHDPGUHXNMEW-VCGXYPBASA-N	1	0	271.273	-1.803	1	0		CAAFRO
NC(=[NH2+])CCNC(=O)c1c[nH]c2nc(N)[nH]c(=O)c12	ZINC000005116954	170067608	/nfs/dbraw/zinc/06/76/08/170067608.db2.gz	APPZNNNSVGCTRW-UHFFFAOYSA-N	1	0	263.261	-1.111	1	0	in-vitro	CAAFRO
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)C[NH3+])OC(C(=O)[O-])=C[C@@H]1[NH3+]	ZINC000005884077	170149935	/nfs/dbraw/zinc/14/99/35/170149935.db2.gz	XDWUALXMEIYOQM-UFGQHTETSA-N	1	0	289.288	-3.134	1	0	in-vitro	CAAFRO
Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2[NH3+])c(=O)[nH]1	ZINC000006119310	170177790	/nfs/dbraw/zinc/17/77/90/170177790.db2.gz	ROPTVRLUGSPXNH-AQZRFWRFSA-N	1	0	282.260	-2.720	1	0		CAAFRO
C[NH2+]CC(=O)Nc1nnc(S(N)(=O)=O)s1	ZINC000013800516	170595347	/nfs/dbraw/zinc/59/53/47/170595347.db2.gz	XVDJASFHUIQILX-UHFFFAOYSA-N	1	0	251.293	-1.657	1	0		CAAFRO
O=S(=O)(C[C@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	ZINC000026492521	171487728	/nfs/dbraw/zinc/48/77/28/171487728.db2.gz	YTJOYPDDYRXSBQ-DDHJBXDOSA-N	1	0	287.337	-1.485	1	0		CAAFRO
COC[C@H]1[NH2+][C@@H](c2c[nH]c3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000026970324	171504411	/nfs/dbraw/zinc/50/44/11/171504411.db2.gz	QQBMUXYOGUWFAJ-NGELQDPLSA-N	1	0	279.300	-1.079	1	0		CAAFRO
CC(=[NH2+])NCCS(=O)(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000027657297	171527659	/nfs/dbraw/zinc/52/76/59/171527659.db2.gz	PYEUMXNYKBZUOL-SSDOTTSWSA-N	1	0	251.308	-1.210	1	0		CAAFRO
CCc1cn([C@@H]2C[C@H](O)[C@@H](C[NH3+])O2)c(=O)[nH]c1=O	ZINC000028086968	171546984	/nfs/dbraw/zinc/54/69/84/171546984.db2.gz	FOMRIWPLPAZXFI-YIZRAAEISA-N	1	0	255.274	-1.294	1	0		CAAFRO
Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CCC[NH3+]	ZINC000039023694	174161635	/nfs/dbraw/zinc/16/16/35/174161635.db2.gz	MXKYYIQYLSZFOX-POHAHGRESA-N	1	0	279.347	-1.705	1	0		CAAFRO
[NH3+][C@@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	ZINC000040565201	174337103	/nfs/dbraw/zinc/33/71/03/174337103.db2.gz	INZPMGDEKYQUKB-ZEMGIENASA-N	1	0	264.278	-2.665	1	0		CAAFRO
C[C@]1(O)[C@@H](O)[C@H](n2cnc3c2nc[nH+]c3NN)O[C@@H]1CO	ZINC000071317164	176122100	/nfs/dbraw/zinc/12/21/00/176122100.db2.gz	LGVZMDBYUJBPMA-ZGUVBZSNSA-N	1	0	296.287	-1.887	1	0		CAAFRO
[NH3+][C@@H](CCSC[C@H]1[NH2+][C@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000072114316	176318442	/nfs/dbraw/zinc/31/84/42/176318442.db2.gz	PVFUUTABCMYHIQ-SLBCVNJHSA-N	1	0	266.319	-2.466	1	0		CAAFRO
[NH3+]C[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000072133443	176321840	/nfs/dbraw/zinc/32/18/40/176321840.db2.gz	HZDDGVHNHQASIN-XLPZGREQSA-N	1	0	257.246	-2.364	1	0		CAAFRO
[NH3+]C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049052407	527241531	/nfs/dbraw/zinc/24/15/31/527241531.db2.gz	CFRPQDDBSNZLHF-UAKXSSHOSA-N	1	0	261.209	-2.746	1	0		CAAFRO
NC(=O)c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	ZINC000003870111	560190753	/nfs/dbraw/zinc/19/07/53/560190753.db2.gz	JLEBZPBDRKPWTD-YSSBGUOXSA-O	1	0	255.250	-2.316	1	0	in-vitro	CAAFRO
NC(=O)CC[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000034893632	571752659	/nfs/dbraw/zinc/75/26/59/571752659.db2.gz	CLSDNFWKGFJIBZ-SFYZADRCSA-N	1	0	274.321	-1.722	1	0	endogenous,in-man	CAAFRO
NC(=O)CC[C@@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000034951648	571752731	/nfs/dbraw/zinc/75/27/31/571752731.db2.gz	OAPNERBWQWUPTI-HTQZYQBOSA-N	1	0	274.321	-1.722	1	0	endogenous,in-man	CAAFRO
[NH3+][C@H](CCC(=O)NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-]	ZINC000261497381	571862758	/nfs/dbraw/zinc/86/27/58/571862758.db2.gz	NPKNLZYTSOWNFP-XVMARJQXSA-N	1	0	259.262	-2.456	1	0	endogenous,in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H]([NH3+])CO)C(=O)[O-]	ZINC000005380682	574412504	/nfs/dbraw/zinc/41/25/04/574412504.db2.gz	RZEQTVHJZCIUBT-PHDIDXHHSA-N	1	0	261.282	-2.861	1	0	endogenous,in-man	CAAFRO
C[C@@H](O)[C@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000034039988	574414188	/nfs/dbraw/zinc/41/41/88/574414188.db2.gz	XNSKSTRGQIPTSE-QYNIQEEDSA-N	1	0	275.309	-2.473	1	0	endogenous,in-man	CAAFRO
NC(=O)CC[C@@H]([NH3+])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000034893636	574414253	/nfs/dbraw/zinc/41/42/53/574414253.db2.gz	LFFMZMYNSAJLIG-SFYZADRCSA-N	1	0	274.321	-1.722	1	0	endogenous,in-vitro	CAAFRO
C[C@H](O)[C@@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000050027668	574415075	/nfs/dbraw/zinc/41/50/75/574415075.db2.gz	HYLXOQURIOCKIH-RRKCRQDMSA-N	1	0	275.309	-2.473	1	0	endogenous,in-vitro	CAAFRO
[NH3+][C@@H](CCCCNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027950	574415219	/nfs/dbraw/zinc/41/52/19/574415219.db2.gz	RBIOJRGACNAXJZ-UWVGGRQHSA-N	1	0	283.332	-1.022	1	0	endogenous,in-vitro	CAAFRO
[NH3+][C@H](Cc1cnc[nH]1)C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000050028044	574415308	/nfs/dbraw/zinc/41/53/08/574415308.db2.gz	RBIOJRGACNAXJZ-VHSXEESVSA-N	1	0	283.332	-1.022	1	0	endogenous,in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-]	ZINC000095617725	574417014	/nfs/dbraw/zinc/41/70/14/574417014.db2.gz	AZDCVMCXGLWYHN-FXQIFTODSA-N	1	0	287.320	-2.458	1	0	endogenous,in-man	CAAFRO
Cc1[nH]c2c(nc[nH]c2=O)c1[C@@H]1[NH2+][C@H](CO)[C@H](O)[C@H]1O	ZINC000100882029	581093737	/nfs/dbraw/zinc/09/37/37/581093737.db2.gz	ITTNZSXWLCIQSE-QBPGDQDWSA-N	1	0	280.284	-1.349	1	0		CAAFRO
COc1ncnc2c([C@@H]3[NH2+][C@H](CO)[C@H](O)[C@@H]3O)c[nH]c21	ZINC000101484212	581099607	/nfs/dbraw/zinc/09/96/07/581099607.db2.gz	BTGUZNGAGLEDAD-JGWOGQQGSA-N	1	0	280.284	-1.355	1	0		CAAFRO
Nc1nc2c([C@@H]3[NH2+][C@H](CO)[C@H](O)[C@@H]3O)c[nH]c2c(=O)[nH]1	ZINC000027091709	581100098	/nfs/dbraw/zinc/10/00/98/581100098.db2.gz	KBIDJCVAURJXFG-QDBWXMFUSA-N	1	0	281.272	-2.440	1	0	in-vivo	CAAFRO
O=c1[nH]cnc2c1n[nH]c2[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@H]1O	ZINC000013525022	581101227	/nfs/dbraw/zinc/10/12/27/581101227.db2.gz	UMACXNRGXRACLJ-PRMBHOGLSA-N	1	0	267.245	-2.627	1	0		CAAFRO
O=C(CCc1ccccc1)NC[C@@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O	ZINC000026006343	581101718	/nfs/dbraw/zinc/10/17/18/581101718.db2.gz	XXVVDFLXGRVOFK-MXYBEHONSA-N	1	0	294.351	-1.210	1	0		CAAFRO
[NH3+]CCCC[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000095617734	185016016	/nfs/dbraw/zinc/01/60/16/185016016.db2.gz	BXAQOKHDAYJQPA-VGMNWLOBSA-N	1	0	259.306	-1.592	1	0	endogenous,in-man	CAAFRO
[NH3+][C@@H](CCC(=O)NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000095617743	185016656	/nfs/dbraw/zinc/01/66/56/185016656.db2.gz	NPKNLZYTSOWNFP-DSYKOEDSSA-N	1	0	259.262	-2.456	1	0	endogenous,in-man	CAAFRO
N[C@H](CCCC[NH3+])C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617771	185016659	/nfs/dbraw/zinc/01/66/59/185016659.db2.gz	MEFNTMKESSGLSP-HTQZYQBOSA-N	1	0	274.321	-1.722	1	0	endogenous,in-man	CAAFRO
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(N)=O	ZINC000096917169	185130267	/nfs/dbraw/zinc/13/02/67/185130267.db2.gz	XZVHOWNNZGEHDW-NJUXHZRNSA-N	1	0	255.278	-2.370	1	0		CAAFRO
NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O	ZINC000096921293	185131119	/nfs/dbraw/zinc/13/11/19/185131119.db2.gz	PRWHDGWJTJKCMM-YUMQZZPRSA-N	1	0	282.304	-2.485	1	0		CAAFRO
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CO	ZINC000096921287	185131500	/nfs/dbraw/zinc/13/15/00/185131500.db2.gz	NEIBBEQQLHWESX-YUMQZZPRSA-N	1	0	256.262	-2.070	1	0		CAAFRO
N=C1N2CCC(O)(O)[C@]23NC(=[NH2+])N[C@@H]3[C@H](CO)N1O	ZINC000104942246	290724212	/nfs/dbraw/zinc/72/42/12/290724212.db2.gz	KUMXVBFFVVLQFX-OBXARNEKSA-N	1	0	272.265	-3.644	1	0	endogenous,in-man	CAAFRO
[NH3+]CCCC[C@@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000100771062	571813654	/nfs/dbraw/zinc/81/36/54/571813654.db2.gz	BXAQOKHDAYJQPA-IWSPIJDZSA-N	1	0	259.306	-1.592	1	0	endogenous,in-vitro	CAAFRO
[NH3+]CCCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000100771196	571813663	/nfs/dbraw/zinc/81/36/63/571813663.db2.gz	BFDLYDRHDPSQHM-HRDYMLBCSA-N	1	0	259.306	-1.511	1	0	endogenous,in-vitro	CAAFRO
[NH3+][C@H](CCC(=O)NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000100771080	571813667	/nfs/dbraw/zinc/81/36/67/571813667.db2.gz	NPKNLZYTSOWNFP-FSDSQADBSA-N	1	0	259.262	-2.456	1	0	endogenous,in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000100770800	571813680	/nfs/dbraw/zinc/81/36/80/571813680.db2.gz	MRSWIKOMENDNCQ-BIIVOSGPSA-N	1	0	287.320	-2.377	1	0	endogenous,in-vitro	CAAFRO
[NH3+]CCCC[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000100771193	571813468	/nfs/dbraw/zinc/81/34/68/571813468.db2.gz	BFDLYDRHDPSQHM-XHNCKOQMSA-N	1	0	259.306	-1.511	1	0	endogenous,in-vitro	CAAFRO
COC(=O)[C@@H]1O[C@H](SCC[NH3+])[C@H](O)[C@@H](O)[C@H]1O	ZINC000255998947	190000417	/nfs/dbraw/zinc/00/04/17/190000417.db2.gz	RFHOUCJSGFDVLE-OEQWSMLSSA-N	1	0	267.303	-2.341	1	0		CAAFRO
COC(=O)[C@@H]1O[C@H](SCC[NH3+])[C@H](O)[C@H](O)[C@@H]1O	ZINC000255998948	190000585	/nfs/dbraw/zinc/00/05/85/190000585.db2.gz	RFHOUCJSGFDVLE-XLKNOJSPSA-N	1	0	267.303	-2.341	1	0		CAAFRO
Cn1c[n+]([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c21	ZINC000005116716	170068006	/nfs/dbraw/zinc/06/80/06/170068006.db2.gz	VJNXUFOTKNTNPG-FCKMSMMTSA-O	1	0	283.264	-2.839	1	0	endogenous,in-man	CAAFRO
C[n+]1cc(C(N)=O)cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	ZINC000006068496	170173735	/nfs/dbraw/zinc/17/37/35/170173735.db2.gz	BHLCRHQLSCTGHK-DBIOUOCHSA-O	1	0	269.277	-2.236	1	0		CAAFRO
O=S(=O)(C[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	ZINC000006581544	170215624	/nfs/dbraw/zinc/21/56/24/170215624.db2.gz	YTJOYPDDYRXSBQ-WRWGMCAJSA-N	1	0	287.337	-1.485	1	0		CAAFRO
O=[S@@](C[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	ZINC000006582370	170215860	/nfs/dbraw/zinc/21/58/60/170215860.db2.gz	FFOKAWCUGNRSCI-YHJJZMCBSA-N	1	0	271.338	-1.151	1	0		CAAFRO
Cc1cn([C@H]2C[C@H](C[NH3+])[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000013525803	170558114	/nfs/dbraw/zinc/55/81/14/170558114.db2.gz	WEMWNHDMPLAIPE-IWSPIJDZSA-N	1	0	255.274	-1.300	1	0		CAAFRO
CN(C)C(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	ZINC000028825220	171576986	/nfs/dbraw/zinc/57/69/86/171576986.db2.gz	JEGTVGXMJHMQGM-PRULPYPASA-N	1	0	283.304	-1.713	1	0		CAAFRO
C[C@H]1O[C@@H](n2cc(C(N)=[NH2+])c3c2nc[nH]c3=O)[C@H](O)[C@@H]1O	ZINC000039174803	174165015	/nfs/dbraw/zinc/16/50/15/174165015.db2.gz	XQFVNTLUKQKRGM-BFAGERDPSA-N	1	0	293.283	-1.352	1	0		CAAFRO
Nc1ncnc2c(C[N@@H+]3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c21	ZINC000040430062	174259241	/nfs/dbraw/zinc/25/92/41/174259241.db2.gz	RCLRGJMFVIDWTM-VHSKPIJISA-N	1	0	279.300	-1.562	1	0	in-vitro	CAAFRO
C[NH2+]C[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049015918	522098195	/nfs/dbraw/zinc/09/81/95/522098195.db2.gz	VACNCXTZSADXOB-FCKMSMMTSA-N	1	0	280.288	-1.753	1	0		CAAFRO
C[C@H]1O[C@H](n2cc(C(N)=[NH2+])c3c2nc[nH]c3=O)[C@H](O)[C@@H]1O	ZINC000049032378	525058749	/nfs/dbraw/zinc/05/87/49/525058749.db2.gz	XQFVNTLUKQKRGM-LKBRSXORSA-N	1	0	293.283	-1.352	1	0		CAAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000167908138	574419466	/nfs/dbraw/zinc/41/94/66/574419466.db2.gz	MRSWIKOMENDNCQ-CSMHCCOUSA-N	1	0	287.320	-2.377	1	0	endogenous,in-vitro	CAAFRO
C[N+](=O)NCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000410428637	560029009	/nfs/dbraw/zinc/02/90/09/560029009.db2.gz	UKNQHANFSUKARD-RLMOJYMMSA-N	1	0	253.231	-3.326	1	0	endogenous,in-man	CAAFRO
N=C1N2CCC(O)(O)[C@]23NC(=[NH2+])N[C@@H]3[C@@H](CO)N1O	ZINC000085847757	560066535	/nfs/dbraw/zinc/06/65/35/560066535.db2.gz	KUMXVBFFVVLQFX-UDJQAZALSA-N	1	0	272.265	-3.434	1	0	endogenous,in-man	CAAFRO
N=C1N2CCC(O)(O)[C@]23NC(=[NH2+])N[C@H]3[C@@H](CO)N1O	ZINC000014691901	560100909	/nfs/dbraw/zinc/10/09/09/560100909.db2.gz	KUMXVBFFVVLQFX-IKMPGZOFSA-N	1	0	272.265	-3.434	1	0	endogenous,in-man	CAAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000001575287	560182522	/nfs/dbraw/zinc/18/25/22/560182522.db2.gz	LQJAALCCPOTJGB-JGVFFNPUSA-N	1	0	271.321	-1.347	1	0	endogenous,in-vitro	CAAFRO
NC(=O)c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	ZINC000003870113	560190735	/nfs/dbraw/zinc/19/07/35/560190735.db2.gz	JLEBZPBDRKPWTD-QCBRBAQYSA-O	1	0	255.250	-2.316	1	0	in-vitro	CAAFRO
NC(=O)c1ccc[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	ZINC000003870112	560190743	/nfs/dbraw/zinc/19/07/43/560190743.db2.gz	JLEBZPBDRKPWTD-DKIAZLNASA-O	1	0	255.250	-2.316	1	0	in-vitro	CAAFRO
[NH3+]Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O	ZINC000013526713	560218628	/nfs/dbraw/zinc/21/86/28/560218628.db2.gz	LOEDKMLIGFMQKR-JXOAFFINSA-N	1	0	289.313	-2.024	1	0	in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000050027440	571767620	/nfs/dbraw/zinc/76/76/20/571767620.db2.gz	IJYZHIOOBGIINM-RITPCOANSA-N	1	0	261.282	-2.861	1	0	endogenous,in-man	CAAFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000100771021	571813537	/nfs/dbraw/zinc/81/35/37/571813537.db2.gz	AZDCVMCXGLWYHN-PRJMDXOYSA-N	1	0	287.320	-2.458	1	0	endogenous,in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-]	ZINC000261495227	571861534	/nfs/dbraw/zinc/86/15/34/571861534.db2.gz	AZDCVMCXGLWYHN-BIIVOSGPSA-N	1	0	287.320	-2.458	1	0	endogenous,in-vitro	CAAFRO
C[C@@H](O)[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000034039990	574414178	/nfs/dbraw/zinc/41/41/78/574414178.db2.gz	XNSKSTRGQIPTSE-FSDSQADBSA-N	1	0	275.309	-2.473	1	0	endogenous,in-vitro	CAAFRO
C[C@H](O)[C@@H](NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000034039989	574414196	/nfs/dbraw/zinc/41/41/96/574414196.db2.gz	XNSKSTRGQIPTSE-RRKCRQDMSA-N	1	0	275.309	-2.473	1	0	endogenous,in-vitro	CAAFRO
NC(=O)CC[C@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000034893639	574414277	/nfs/dbraw/zinc/41/42/77/574414277.db2.gz	LFFMZMYNSAJLIG-JGVFFNPUSA-N	1	0	274.321	-1.722	1	0	endogenous,in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-]	ZINC000050026874	574414877	/nfs/dbraw/zinc/41/48/77/574414877.db2.gz	IJYZHIOOBGIINM-NTSWFWBYSA-N	1	0	261.282	-2.861	1	0	endogenous,in-vitro	CAAFRO
[NH3+][C@H](CCCCNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027952	574415199	/nfs/dbraw/zinc/41/51/99/574415199.db2.gz	RBIOJRGACNAXJZ-ZJUUUORDSA-N	1	0	283.332	-1.022	1	0	endogenous,in-vitro	CAAFRO
[NH3+][C@H](CCCCNC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-]	ZINC000050028047	574415296	/nfs/dbraw/zinc/41/52/96/574415296.db2.gz	RBIOJRGACNAXJZ-NXEZZACHSA-N	1	0	283.332	-1.022	1	0	endogenous,in-vitro	CAAFRO
C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000069485989	574415575	/nfs/dbraw/zinc/41/55/75/574415575.db2.gz	HYLXOQURIOCKIH-XVMARJQXSA-N	1	0	275.309	-2.473	1	0	endogenous,in-vitro	CAAFRO
Nc1nc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c2c(=O)[nH]1	ZINC000013525011	581100425	/nfs/dbraw/zinc/10/04/25/581100425.db2.gz	KBIDJCVAURJXFG-PVEDRDFWSA-N	1	0	281.272	-2.440	1	0	in-vivo	CAAFRO
O=c1[nH]cnc2c(C[C@H]3[NH2+][C@H](CO)[C@H](O)[C@@H]3O)c[nH]c21	ZINC000169693580	581101281	/nfs/dbraw/zinc/10/12/81/581101281.db2.gz	GDKTVHSTESKMGV-CCXSFMJYSA-N	1	0	280.284	-2.152	1	0		CAAFRO
N[C@H](CCCC[NH3+])C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000095617769	185015881	/nfs/dbraw/zinc/01/58/81/185015881.db2.gz	MEFNTMKESSGLSP-SFYZADRCSA-N	1	0	274.321	-1.722	1	0	endogenous,in-man	CAAFRO
[NH3+]CCCC[C@@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000095617764	185016379	/nfs/dbraw/zinc/01/63/79/185016379.db2.gz	BFDLYDRHDPSQHM-IWSPIJDZSA-N	1	0	259.306	-1.511	1	0	endogenous,in-man	CAAFRO
N[C@@H](CCCC[NH3+])C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617770	185016396	/nfs/dbraw/zinc/01/63/96/185016396.db2.gz	MEFNTMKESSGLSP-JGVFFNPUSA-N	1	0	274.321	-1.722	1	0	endogenous,in-man	CAAFRO
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O	ZINC000096917171	185130399	/nfs/dbraw/zinc/13/03/99/185130399.db2.gz	XZVHOWNNZGEHDW-DTLFHODZSA-N	1	0	255.278	-2.370	1	0		CAAFRO
C[N+](=O)NCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000410428638	290806166	/nfs/dbraw/zinc/80/61/66/290806166.db2.gz	UKNQHANFSUKARD-YOWKYNACSA-N	1	0	253.231	-3.326	1	0	endogenous,in-man	CAAFRO
C[NH+](C)[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO	ZINC000005317821	170085340	/nfs/dbraw/zinc/08/53/40/170085340.db2.gz	CNRXXRJDMFDIEY-WOUKDFQISA-N	1	0	294.315	-1.411	1	0		CAAFRO
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1[NH3+]	ZINC000007996353	170312668	/nfs/dbraw/zinc/31/26/68/170312668.db2.gz	CQKMBZHLOYVGHW-OHTRTQPWSA-N	1	0	266.261	-2.014	1	0		CAAFRO
COC(=O)[C@@H]1O[C@H](SCC[NH3+])[C@H](O)[C@H](O)[C@H]1O	ZINC000007996539	170313201	/nfs/dbraw/zinc/31/32/01/170313201.db2.gz	RFHOUCJSGFDVLE-DMKSXPFUSA-N	1	0	267.303	-2.341	1	0		CAAFRO
NC(=O)CN1C(=O)C[C@H](NC(=O)[C@@H]2CCC[NH2+]2)C1=O	ZINC000013651515	170573720	/nfs/dbraw/zinc/57/37/20/170573720.db2.gz	MCCQEDLFZZYMKC-BQBZGAKWSA-N	1	0	268.273	-2.533	1	0		CAAFRO
CN(CC(=O)Nc1nnc(S(N)(=O)=O)s1)C(N)=[NH2+]	ZINC000013800582	170595592	/nfs/dbraw/zinc/59/55/92/170595592.db2.gz	UGKZABQBFUBOFG-UHFFFAOYSA-N	1	0	293.334	-2.051	1	0		CAAFRO
[NH3+][C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O)CO	ZINC000017215975	170730396	/nfs/dbraw/zinc/73/03/96/170730396.db2.gz	HDLCWWILKKWNET-BUVSBJAHSA-N	1	0	257.246	-2.495	1	0		CAAFRO
CNC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	ZINC000028825228	171577120	/nfs/dbraw/zinc/57/71/20/171577120.db2.gz	UVJRRJBGDVUSJY-DNRKLUKYSA-O	1	0	269.277	-2.055	1	0		CAAFRO
[NH3+][C@H](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	ZINC000040565203	174337057	/nfs/dbraw/zinc/33/70/57/174337057.db2.gz	INZPMGDEKYQUKB-NGXHYNHISA-N	1	0	264.278	-2.665	1	0		CAAFRO
NNc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000071329336	176123860	/nfs/dbraw/zinc/12/38/60/176123860.db2.gz	FMEBGWYSAFDXMN-RRKCRQDMSA-N	1	0	266.261	-1.247	1	0		CAAFRO
[NH3+][C@@H](CCSC[C@H]1[NH2+][C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000072114315	176318369	/nfs/dbraw/zinc/31/83/69/176318369.db2.gz	PVFUUTABCMYHIQ-WCMLQCRESA-N	1	0	266.319	-2.466	1	0		CAAFRO
CCOC(=O)CN1C(=O)CC[C@H](NC(=O)C[NH3+])C1=O	ZINC000049113409	520772534	/nfs/dbraw/zinc/77/25/34/520772534.db2.gz	HVGOFCSWHIFQEK-ZETCQYMHSA-N	1	0	271.273	-1.858	1	0		CAAFRO
[NH3+]CCCC[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000164890726	574419421	/nfs/dbraw/zinc/41/94/21/574419421.db2.gz	BFDLYDRHDPSQHM-VGMNWLOBSA-N	1	0	259.306	-1.511	1	0	endogenous,in-vitro	CAAFRO
O=C1[C@@H](O)CC[C@@H]2[C@H]3C[C@H](O)C[N@H+]4CCC[C@@](O)(CN12)[C@@H]34	ZINC000085645049	560067236	/nfs/dbraw/zinc/06/72/36/560067236.db2.gz	GAKOCTGJYCACJH-MYMCGMNMSA-N	1	0	296.367	-1.072	1	0	biogenic,in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000034018757	571748807	/nfs/dbraw/zinc/74/88/07/571748807.db2.gz	JSLGXODUIAFWCF-RITPCOANSA-N	1	0	288.308	-2.978	1	0	endogenous,in-man	CAAFRO
N[C@@H](CCCC[NH3+])C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000013514841	571702768	/nfs/dbraw/zinc/70/27/68/571702768.db2.gz	MEFNTMKESSGLSP-YUMQZZPRSA-N	1	0	274.321	-1.722	1	0	endogenous,in-man	CAAFRO
NC(=O)CC[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000034951645	571752426	/nfs/dbraw/zinc/75/24/26/571752426.db2.gz	OAPNERBWQWUPTI-SFYZADRCSA-N	1	0	274.321	-1.722	1	0	endogenous,in-man	CAAFRO
NC(=O)C[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000050026812	571764915	/nfs/dbraw/zinc/76/49/15/571764915.db2.gz	JPNRPAJITHRXRH-NKWVEPMBSA-N	1	0	260.294	-2.113	1	0	endogenous,in-man	CAAFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]	ZINC000050026960	571765419	/nfs/dbraw/zinc/76/54/19/571765419.db2.gz	RZEQTVHJZCIUBT-NTSWFWBYSA-N	1	0	261.282	-2.861	1	0	endogenous,in-vitro	CAAFRO
NC(=O)C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)[O-]	ZINC000050027381	571767480	/nfs/dbraw/zinc/76/74/80/571767480.db2.gz	JPNRPAJITHRXRH-RQJHMYQMSA-N	1	0	260.294	-2.113	1	0	endogenous,in-man	CAAFRO
[NH3+]CCCC[C@@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000100771059	571813716	/nfs/dbraw/zinc/81/37/16/571813716.db2.gz	BXAQOKHDAYJQPA-HLTSFMKQSA-N	1	0	259.306	-1.592	1	0	endogenous,in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-]	ZINC000261495228	571861417	/nfs/dbraw/zinc/86/14/17/571861417.db2.gz	AZDCVMCXGLWYHN-GJMOJQLCSA-N	1	0	287.320	-2.458	1	0	endogenous,in-vitro	CAAFRO
[NH3+][C@H](CCC(=O)NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-]	ZINC000261497380	571862736	/nfs/dbraw/zinc/86/27/36/571862736.db2.gz	NPKNLZYTSOWNFP-RRKCRQDMSA-N	1	0	259.262	-2.456	1	0	endogenous,in-vitro	CAAFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000002561096	574411894	/nfs/dbraw/zinc/41/18/94/574411894.db2.gz	HMNSRTLZAJHSIK-SFYZADRCSA-N	1	0	271.321	-1.429	1	0	endogenous,in-man	CAAFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000034018759	574414182	/nfs/dbraw/zinc/41/41/82/574414182.db2.gz	JSLGXODUIAFWCF-PHDIDXHHSA-N	1	0	288.308	-2.978	1	0	endogenous,in-vitro	CAAFRO
NC(=O)CC[C@@H]([NH3+])C(=O)NCCCC[C@@H]([NH3+])C(=O)[O-]	ZINC000034893638	574414264	/nfs/dbraw/zinc/41/42/64/574414264.db2.gz	LFFMZMYNSAJLIG-HTQZYQBOSA-N	1	0	274.321	-1.722	1	0	endogenous,in-vitro	CAAFRO
C[C@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000040439712	574414695	/nfs/dbraw/zinc/41/46/95/574414695.db2.gz	XNSKSTRGQIPTSE-ACZMJKKPSA-N	1	0	275.309	-2.473	1	0	endogenous,in-vitro	CAAFRO
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000050027172	574414939	/nfs/dbraw/zinc/41/49/39/574414939.db2.gz	HYLXOQURIOCKIH-QYNIQEEDSA-N	1	0	275.309	-2.473	1	0	endogenous,in-vitro	CAAFRO
Cc1[nH]c2c(nc[nH]c2=O)c1[C@@H]1[NH2+][C@H](CO)[C@H](O)[C@@H]1O	ZINC000100882034	581093693	/nfs/dbraw/zinc/09/36/93/581093693.db2.gz	ITTNZSXWLCIQSE-KDXPKDCSSA-N	1	0	280.284	-1.349	1	0		CAAFRO
O=c1[nH]cnc2c(C[C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@@H]3O)c[nH]c21	ZINC000089470116	581101423	/nfs/dbraw/zinc/10/14/23/581101423.db2.gz	GDKTVHSTESKMGV-AMDBMLIDSA-N	1	0	280.284	-1.740	1	0		CAAFRO
COc1ncnc2c([C@@H]3[NH2+][C@H](CO)[C@H](O)[C@H]3O)c[nH]c21	ZINC000101484205	581099669	/nfs/dbraw/zinc/09/96/69/581099669.db2.gz	BTGUZNGAGLEDAD-PFSJRZQVSA-N	1	0	280.284	-1.355	1	0		CAAFRO
O=c1[nH]cnc2c(C[C@@H]3[NH2+][C@H](CO)[C@H](O)[C@@H]3O)c[nH]c21	ZINC000027086743	581101223	/nfs/dbraw/zinc/10/12/23/581101223.db2.gz	GDKTVHSTESKMGV-HJGGDWJDSA-N	1	0	280.284	-2.152	1	0		CAAFRO
O=c1[nH]cnc2c(C[C@@H]3[NH2+][C@H](CO)[C@H](O)[C@H]3O)c[nH]c21	ZINC000027086751	581101263	/nfs/dbraw/zinc/10/12/63/581101263.db2.gz	GDKTVHSTESKMGV-SSDHTEECSA-N	1	0	280.284	-2.152	1	0		CAAFRO
O=c1[nH]cnc2c(C[C@H]3[NH2+][C@H](CO)[C@@H](O)[C@@H]3O)c[nH]c21	ZINC000089470113	581101331	/nfs/dbraw/zinc/10/13/31/581101331.db2.gz	GDKTVHSTESKMGV-JJHYMCDRSA-N	1	0	280.284	-1.740	1	0		CAAFRO