smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-]	ZINC000001574271	571680254	/nfs/dbraw/zinc/68/02/54/571680254.db2.gz	CKHWEVXPLJBEOZ-DSYKOEDSSA-N	-1	0	218.253	-1.080	1	0	endogenous,in-man	BAAFRM
C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000001577103	574411243	/nfs/dbraw/zinc/41/12/43/574411243.db2.gz	GGWZPCSVNVCONW-DVKNGEFBSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
CNC(=O)CN(CC(=O)[O-])C(=O)NC	ZINC000001632138	173272628	/nfs/dbraw/zinc/27/26/28/173272628.db2.gz	XMFGVCKMIYIRNP-UHFFFAOYSA-N	-1	0	203.198	-1.542	1	0		BAAFRM
C[C@@H](O)[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000002556663	571682905	/nfs/dbraw/zinc/68/29/05/571682905.db2.gz	QOLYAJSZHIJCTO-QYNIQEEDSA-N	-1	0	216.237	-1.230	1	0	endogenous,in-man	BAAFRM
[NH3+][C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000003869324	560190325	/nfs/dbraw/zinc/19/03/25/560190325.db2.gz	SKCBPEVYGOQGJN-NEEWWZBLSA-N	-1	0	229.125	-2.499	1	0	in-vitro	BAAFRM
[NH3+][C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003869326	560190405	/nfs/dbraw/zinc/19/04/05/560190405.db2.gz	SKCBPEVYGOQGJN-SKNVOMKLSA-N	-1	0	229.125	-2.499	1	0	in-vitro	BAAFRM
O=C([O-])C(=O)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000003870004	560190581	/nfs/dbraw/zinc/19/05/81/560190581.db2.gz	KYQCXUMVJGMDNG-XYXSHXKPSA-N	-1	0	238.192	-3.534	1	0	in-vitro,metabolite	BAAFRM
O=C([O-])C(=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000003870005	560190640	/nfs/dbraw/zinc/19/06/40/560190640.db2.gz	KYQCXUMVJGMDNG-UISOVIGQSA-N	-1	0	238.192	-3.534	1	0	in-vitro,metabolite	BAAFRM
CC(C)[C@@H](NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-]	ZINC000003913406	571684207	/nfs/dbraw/zinc/68/42/07/571684207.db2.gz	CKHWEVXPLJBEOZ-FSDSQADBSA-N	-1	0	218.253	-1.080	1	0	endogenous,in-man	BAAFRM
[NH3+]CC(=O)N[C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21	ZINC000003979744	181353227	/nfs/dbraw/zinc/35/32/27/181353227.db2.gz	DUNWINFUDNGOJH-DEGSGYPDSA-N	-1	0	242.231	-1.375	1	0		BAAFRM
Cc1nn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n-]c1=O	ZINC000005116039	180393531	/nfs/dbraw/zinc/39/35/31/180393531.db2.gz	LXHOFEUVCQUXRZ-RRKCRQDMSA-N	-1	0	243.219	-2.119	1	0	in-vitro	BAAFRM
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000005273932	571688686	/nfs/dbraw/zinc/68/86/86/571688686.db2.gz	IOWJRKAVLALBQB-ALEPSDHESA-N	-1	0	234.208	-2.261	1	0	endogenous,in-man	BAAFRM
OC[C@@H](O)[C@@H]1O[C@H]2NC(=S)O[C@@H]2[C@H]1O	ZINC000005725098	183114757	/nfs/dbraw/zinc/11/47/57/183114757.db2.gz	PKBVCSNCOXHULL-FPRJBGLDSA-N	-1	0	221.234	-1.890	1	0		BAAFRM
O=P([O-])([O-])OC[C@H]1OC[C@H](O)[C@@H]1O	ZINC000005850787	560203538	/nfs/dbraw/zinc/20/35/38/560203538.db2.gz	CYZZKTRFOOKUMT-LMVFSUKVSA-N	-1	0	214.110	-1.784	1	0	in-vitro	BAAFRM
O=C([O-])C1=NO[C@H]2[C@@H]1C[NH2+][C@@H]2C(=O)[O-]	ZINC000006019237	182428226	/nfs/dbraw/zinc/42/82/26/182428226.db2.gz	ULOMWNFIAPFOOE-ZBCLXGQLSA-N	-1	0	200.150	-1.502	1	0		BAAFRM
C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000008602598	574412935	/nfs/dbraw/zinc/41/29/35/574412935.db2.gz	GGWZPCSVNVCONW-TVIMKVIFSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000008602599	574412929	/nfs/dbraw/zinc/41/29/29/574412929.db2.gz	GGWZPCSVNVCONW-UKFBFLRUSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
[NH3+][C@@H](CCC(=O)NC1(C(=O)[O-])CC1)C(=O)[O-]	ZINC000013347789	571697990	/nfs/dbraw/zinc/69/79/90/571697990.db2.gz	FQRKFJSYMKRNGO-YFKPBYRVSA-N	-1	0	230.220	-1.088	1	0	endogenous,in-man	BAAFRM
[NH3+][C@H](CCC(=O)NC1(C(=O)[O-])CC1)C(=O)[O-]	ZINC000013347793	571698057	/nfs/dbraw/zinc/69/80/57/571698057.db2.gz	FQRKFJSYMKRNGO-RXMQYKEDSA-N	-1	0	230.220	-1.088	1	0	endogenous,in-man	BAAFRM
C[C@@H](O)[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000013507521	574413293	/nfs/dbraw/zinc/41/32/93/574413293.db2.gz	GWNXFCYUJXASDX-ZDLURKLDSA-N	-1	0	248.235	-1.871	1	0	endogenous,in-vitro	BAAFRM
O=C([O-])[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1	ZINC000013525465	560218660	/nfs/dbraw/zinc/21/86/60/560218660.db2.gz	ANWKOKWAJKGXFO-XUUWZHRGSA-N	-1	0	222.193	-2.697	1	0	in-vitro	BAAFRM
CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](C(=O)[O-])O[C@@H]1O	ZINC000013550122	560219803	/nfs/dbraw/zinc/21/98/03/560219803.db2.gz	KSOXQRPSZKLEOR-DSONUZEHSA-N	-1	0	235.192	-2.985	1	0	in-vitro	BAAFRM
OC[C@@H](O)[C@@H]1O[C@H]2NC(=S)O[C@@H]2[C@@H]1O	ZINC000013554808	183114505	/nfs/dbraw/zinc/11/45/05/183114505.db2.gz	PKBVCSNCOXHULL-VFUOTHLCSA-N	-1	0	221.234	-1.890	1	0		BAAFRM
O=C([O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O	ZINC000014963445	188105830	/nfs/dbraw/zinc/10/58/30/188105830.db2.gz	PRMYJYULZUTKON-JHYUDYDFSA-N	-1	0	242.187	-1.730	1	0		BAAFRM
C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000016891550	574413909	/nfs/dbraw/zinc/41/39/09/574413909.db2.gz	GGWZPCSVNVCONW-QZABAPFNSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000016891552	574413919	/nfs/dbraw/zinc/41/39/19/574413919.db2.gz	GGWZPCSVNVCONW-YDMGZANHSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000016891554	574413916	/nfs/dbraw/zinc/41/39/16/574413916.db2.gz	GGWZPCSVNVCONW-AIECOIEWSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
NS(=O)(=O)c1nn2c(nc(=O)cc2[O-])s1	ZINC000026176065	181532519	/nfs/dbraw/zinc/53/25/19/181532519.db2.gz	KVQWXNFORZEKGU-UHFFFAOYSA-N	-1	0	248.245	-1.496	1	0		BAAFRM
Cc1nn(C[C@@H]2CO[C@H](CO)O2)c(=O)[n-]c1=O	ZINC000026252619	180390929	/nfs/dbraw/zinc/39/09/29/180390929.db2.gz	YTLHYIOPLMFVGG-RQJHMYQMSA-N	-1	0	243.219	-2.026	1	0		BAAFRM
Cc1nn(C[C@@H]2CO[C@@H](CO)O2)c(=O)[n-]c1=O	ZINC000026263545	180390958	/nfs/dbraw/zinc/39/09/58/180390958.db2.gz	YTLHYIOPLMFVGG-RNFRBKRXSA-N	-1	0	243.219	-2.026	1	0		BAAFRM
Cc1nn(C[C@H]2CO[C@@H](CO)O2)c(=O)[n-]c1=O	ZINC000026268289	180391502	/nfs/dbraw/zinc/39/15/02/180391502.db2.gz	YTLHYIOPLMFVGG-NKWVEPMBSA-N	-1	0	243.219	-2.026	1	0		BAAFRM
Cc1nn(C[C@H]2CO[C@H](CO)O2)c(=O)[n-]c1=O	ZINC000026283028	180391480	/nfs/dbraw/zinc/39/14/80/180391480.db2.gz	YTLHYIOPLMFVGG-BQBZGAKWSA-N	-1	0	243.219	-2.026	1	0		BAAFRM
O=C([O-])[C@]1(O)CC(=O)[C@H](O)[C@@H](O)[C@H]1F	ZINC000026398165	188283562	/nfs/dbraw/zinc/28/35/62/188283562.db2.gz	GSNHXQXKAOHJBD-OHKRPGQBSA-N	-1	0	208.141	-2.165	1	0		BAAFRM
CC(=O)N[C@H]1CN(S(=O)(=O)[O-])C1=O	ZINC000026568153	188465011	/nfs/dbraw/zinc/46/50/11/188465011.db2.gz	VMLGKRQVSZPDKY-BYPYZUCNSA-N	-1	0	208.195	-1.864	1	0		BAAFRM
O=C([O-])[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000026834552	188110421	/nfs/dbraw/zinc/11/04/21/188110421.db2.gz	MTNHERCZHBRCJQ-DVKNGEFBSA-N	-1	0	208.166	-3.087	1	0		BAAFRM
O=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)C(=O)[C@@H]1F	ZINC000027331163	182840258	/nfs/dbraw/zinc/84/02/58/182840258.db2.gz	FACFTCCQYFIKAF-IDJIPCEWSA-N	-1	0	208.141	-2.165	1	0		BAAFRM
[NH3+][C@@]1(C(=O)[O-])C[C@@H](O)[C@@H]2[C@H]1[C@@]2(F)C(=O)[O-]	ZINC000027551524	181603429	/nfs/dbraw/zinc/60/34/29/181603429.db2.gz	IQUCMQGRKGYOJI-HMKTUEIDSA-N	-1	0	219.168	-1.428	1	0		BAAFRM
O=C1O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O	ZINC000027762221	182837011	/nfs/dbraw/zinc/83/70/11/182837011.db2.gz	MEAWJAUZKBOUHK-BXXZVTAOSA-N	-1	0	228.178	-2.547	1	0		BAAFRM
C[C@@H]1N[C@H](S(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000028570151	176462824	/nfs/dbraw/zinc/46/28/24/176462824.db2.gz	YYBFBMWRCGDISH-SXUWKVJYSA-N	-1	0	227.238	-2.725	1	0		BAAFRM
O=C(C[P@@](=O)([O-])O)N[C@H](CO)CCO	ZINC000028898705	182006496	/nfs/dbraw/zinc/00/64/96/182006496.db2.gz	CFIPPAOEPUKLSD-YFKPBYRVSA-N	-1	0	227.153	-1.976	1	0		BAAFRM
O=C(C[P@@](=O)([O-])O)N[C@@H](CO)CCO	ZINC000028898712	182005482	/nfs/dbraw/zinc/00/54/82/182005482.db2.gz	CFIPPAOEPUKLSD-RXMQYKEDSA-N	-1	0	227.153	-1.976	1	0		BAAFRM
CCc1n[nH]c(=O)n1NC(=O)C=CC(=O)[O-]	ZINC000031870981	171934180	/nfs/dbraw/zinc/93/41/80/171934180.db2.gz	IXPTXGARLGYSIP-ARJAWSKDSA-N	-1	0	226.192	-1.155	1	0		BAAFRM
C[C@@H](O)[C@@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000032839156	571745471	/nfs/dbraw/zinc/74/54/71/571745471.db2.gz	XPMVVZFGFJOFSL-ZMIZWQJLSA-N	-1	0	234.208	-2.261	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000032839160	571745529	/nfs/dbraw/zinc/74/55/29/571745529.db2.gz	XPMVVZFGFJOFSL-KODRXGBYSA-N	-1	0	234.208	-2.261	1	0	endogenous,in-vitro	BAAFRM
Cc1nn(COC(CO)CO)c(=O)[n-]c1=O	ZINC000034463101	180388917	/nfs/dbraw/zinc/38/89/17/180388917.db2.gz	BRJFBLIIHDTJJQ-UHFFFAOYSA-N	-1	0	231.208	-2.433	1	0		BAAFRM
Cc1nn(COC(CO)CO)c(=S)[n-]c1=O	ZINC000034463102	180389289	/nfs/dbraw/zinc/38/92/89/180389289.db2.gz	HUPLYXUSUJSXLJ-UHFFFAOYSA-N	-1	0	247.276	-1.063	1	0		BAAFRM
C[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(N)=O)C(=O)[O-]	ZINC000040470993	574414706	/nfs/dbraw/zinc/41/47/06/574414706.db2.gz	VBKIFHUVGLOJKT-ZMIZWQJLSA-N	-1	0	233.224	-2.861	1	0	endogenous,in-man	BAAFRM
CC[C@@H](C)[C@@H](NC(=O)[C@H](N)CC(N)=O)C(=O)[O-]	ZINC000040472505	574414752	/nfs/dbraw/zinc/41/47/52/574414752.db2.gz	MQLZLIYPFDIDMZ-ATRFCDNQSA-N	-1	0	245.279	-1.195	1	0	endogenous,in-man	BAAFRM
[NH3+][C@H](C[C@@H]1CC(=O)N1CC(=O)[O-])C(=O)[O-]	ZINC000045321069	181623949	/nfs/dbraw/zinc/62/39/49/181623949.db2.gz	KLXKWRLQSFCRQU-RFZPGFLSSA-N	-1	0	216.193	-1.526	1	0		BAAFRM
O=C([O-])CC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000045390635	182453535	/nfs/dbraw/zinc/45/35/35/182453535.db2.gz	AWMRBVCTYUNPML-PCRKCNGPSA-N	-1	0	222.193	-2.349	1	0		BAAFRM
OC[C@H]1O[C@@H](n2nn[n-]c2=S)[C@H](O)[C@@H]1O	ZINC000048998327	183158000	/nfs/dbraw/zinc/15/80/00/183158000.db2.gz	ZFYNXNLPLULDDU-TXICZTDVSA-N	-1	0	234.237	-2.427	1	0		BAAFRM
OC[C@H]1O[C@H](n2nn[n-]c2=S)[C@H](O)[C@@H]1O	ZINC000048998328	183157262	/nfs/dbraw/zinc/15/72/62/183157262.db2.gz	ZFYNXNLPLULDDU-AIHAYLRMSA-N	-1	0	234.237	-2.427	1	0		BAAFRM
O=c1[n-]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)o1	ZINC000048999819	183009962	/nfs/dbraw/zinc/00/99/62/183009962.db2.gz	XIRKXQIOPDWGMW-AIHAYLRMSA-N	-1	0	234.164	-2.847	1	0		BAAFRM
C[C@H](O)[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050026778	574414874	/nfs/dbraw/zinc/41/48/74/574414874.db2.gz	GWNXFCYUJXASDX-KZLJYQGOSA-N	-1	0	248.235	-1.871	1	0	endogenous,in-vitro	BAAFRM
NC(=O)C[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050026828	574414860	/nfs/dbraw/zinc/41/48/60/574414860.db2.gz	PNTYEICTDVFBPB-IMJSIDKUSA-N	-1	0	247.207	-2.767	1	0	endogenous,in-vitro	BAAFRM
NC(=O)C[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050026850	574414862	/nfs/dbraw/zinc/41/48/62/574414862.db2.gz	PNTYEICTDVFBPB-IUYQGCFVSA-N	-1	0	247.207	-2.767	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000050027161	574414922	/nfs/dbraw/zinc/41/49/22/574414922.db2.gz	BECPPKYKPSRKCP-XAHCXIQSSA-N	-1	0	248.235	-1.871	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027162	574414898	/nfs/dbraw/zinc/41/48/98/574414898.db2.gz	IOWJRKAVLALBQB-KODRXGBYSA-N	-1	0	234.208	-2.261	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050027214	574414938	/nfs/dbraw/zinc/41/49/38/574414938.db2.gz	GWNXFCYUJXASDX-XAHCXIQSSA-N	-1	0	248.235	-1.871	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050027231	574414967	/nfs/dbraw/zinc/41/49/67/574414967.db2.gz	GWNXFCYUJXASDX-HBPOCXIASA-N	-1	0	248.235	-1.871	1	0	endogenous,in-vitro	BAAFRM
NC(=O)C[C@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050027269	574414943	/nfs/dbraw/zinc/41/49/43/574414943.db2.gz	PNTYEICTDVFBPB-DMTCNVIQSA-N	-1	0	247.207	-2.767	1	0	endogenous,in-vitro	BAAFRM
NC(=O)C[C@@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050027310	574414999	/nfs/dbraw/zinc/41/49/99/574414999.db2.gz	PNTYEICTDVFBPB-QWWZWVQMSA-N	-1	0	247.207	-2.767	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000059408387	571770864	/nfs/dbraw/zinc/77/08/64/571770864.db2.gz	BECPPKYKPSRKCP-JCGDXUMPSA-N	-1	0	248.235	-1.871	1	0	endogenous,in-man	BAAFRM
[NH3+][C@@H](Cc1cnnn1CC(=O)[O-])C(=O)[O-]	ZINC000064560623	181558667	/nfs/dbraw/zinc/55/86/67/181558667.db2.gz	ITTZODMSXFGBDQ-YFKPBYRVSA-N	-1	0	214.181	-1.683	1	0		BAAFRM
[NH3+][C@@H](Cn1nncc1C(=O)[O-])C(=O)[O-]	ZINC000064573078	181559169	/nfs/dbraw/zinc/55/91/69/181559169.db2.gz	JOWXVYJJJTZWEF-VKHMYHEASA-N	-1	0	200.154	-1.612	1	0		BAAFRM
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000069480567	574415433	/nfs/dbraw/zinc/41/54/33/574415433.db2.gz	GGWZPCSVNVCONW-RWOPYEJCSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000069480574	574415436	/nfs/dbraw/zinc/41/54/36/574415436.db2.gz	GGWZPCSVNVCONW-VFUOTHLCSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000069480577	574415438	/nfs/dbraw/zinc/41/54/38/574415438.db2.gz	GGWZPCSVNVCONW-DGPNFKTASA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000069480580	574415427	/nfs/dbraw/zinc/41/54/27/574415427.db2.gz	GGWZPCSVNVCONW-QBFJYBIGSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000069480588	574415431	/nfs/dbraw/zinc/41/54/31/574415431.db2.gz	GGWZPCSVNVCONW-RDQKPOQOSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000069480592	574415437	/nfs/dbraw/zinc/41/54/37/574415437.db2.gz	GGWZPCSVNVCONW-FDROIEKHSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000069480598	574415470	/nfs/dbraw/zinc/41/54/70/574415470.db2.gz	GGWZPCSVNVCONW-RXRWUWDJSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000069480602	574415478	/nfs/dbraw/zinc/41/54/78/574415478.db2.gz	GGWZPCSVNVCONW-BYIBVSMXSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000069480604	574415477	/nfs/dbraw/zinc/41/54/77/574415477.db2.gz	GGWZPCSVNVCONW-ZSNZIGRDSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000069480605	574415475	/nfs/dbraw/zinc/41/54/75/574415475.db2.gz	GGWZPCSVNVCONW-DSOBHZJASA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000069480615	574415467	/nfs/dbraw/zinc/41/54/67/574415467.db2.gz	GGWZPCSVNVCONW-BSQWINAVSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000069480624	574415486	/nfs/dbraw/zinc/41/54/86/574415486.db2.gz	GGWZPCSVNVCONW-QYESYBIKSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000069480626	574415485	/nfs/dbraw/zinc/41/54/85/574415485.db2.gz	GGWZPCSVNVCONW-MDMQIMBFSA-N	-1	0	210.182	-3.105	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069485782	574415462	/nfs/dbraw/zinc/41/54/62/574415462.db2.gz	NTQDELBZOMWXRS-ZMIZWQJLSA-N	-1	0	234.208	-2.261	1	0	endogenous,in-man	BAAFRM
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000069486000	574415609	/nfs/dbraw/zinc/41/56/09/574415609.db2.gz	IOWJRKAVLALBQB-ZMIZWQJLSA-N	-1	0	234.208	-2.261	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000069486012	574415593	/nfs/dbraw/zinc/41/55/93/574415593.db2.gz	BECPPKYKPSRKCP-WYDQCIBASA-N	-1	0	248.235	-1.871	1	0	endogenous,in-vitro	BAAFRM
NC(=O)CC(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486494	574415731	/nfs/dbraw/zinc/41/57/31/574415731.db2.gz	VWOVHVSSODBSPW-GSVOUGTGSA-N	-1	0	247.207	-1.935	1	0	endogenous,in-vitro	BAAFRM
NC(=O)CC(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486495	574415716	/nfs/dbraw/zinc/41/57/16/574415716.db2.gz	VWOVHVSSODBSPW-VKHMYHEASA-N	-1	0	247.207	-1.935	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)C(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486567	574415763	/nfs/dbraw/zinc/41/57/63/574415763.db2.gz	CGIQVZUEHDCBDB-QWWZWVQMSA-N	-1	0	234.208	-1.430	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)C(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486569	574415773	/nfs/dbraw/zinc/41/57/73/574415773.db2.gz	CGIQVZUEHDCBDB-IUYQGCFVSA-N	-1	0	234.208	-1.430	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)C(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486570	574415781	/nfs/dbraw/zinc/41/57/81/574415781.db2.gz	CGIQVZUEHDCBDB-DMTCNVIQSA-N	-1	0	234.208	-1.430	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)C(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486573	574415745	/nfs/dbraw/zinc/41/57/45/574415745.db2.gz	CGIQVZUEHDCBDB-IMJSIDKUSA-N	-1	0	234.208	-1.430	1	0	endogenous,in-vitro	BAAFRM
[NH3+][C@H](CO)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069487865	574416247	/nfs/dbraw/zinc/41/62/47/574416247.db2.gz	VMTLNAQFJLHDRT-GSVOUGTGSA-N	-1	0	220.181	-1.818	1	0	endogenous,in-vitro	BAAFRM
[NH3+][C@@H](CO)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069487867	574416235	/nfs/dbraw/zinc/41/62/35/574416235.db2.gz	VMTLNAQFJLHDRT-VKHMYHEASA-N	-1	0	220.181	-1.818	1	0	endogenous,in-vitro	BAAFRM
[NH3+][C@H](CO)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487881	574416245	/nfs/dbraw/zinc/41/62/45/574416245.db2.gz	JRKUXSVABFECJU-SCSAIBSYSA-N	-1	0	234.208	-1.428	1	0	endogenous,in-vitro	BAAFRM
[NH3+][C@@H](CO)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069487885	574416233	/nfs/dbraw/zinc/41/62/33/574416233.db2.gz	JRKUXSVABFECJU-BYPYZUCNSA-N	-1	0	234.208	-1.428	1	0	endogenous,in-vitro	BAAFRM
NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-]	ZINC000072107721	181251589	/nfs/dbraw/zinc/25/15/89/181251589.db2.gz	WOZXBMRGQVWNEP-DMTCNVIQSA-N	-1	0	235.221	-1.847	1	0		BAAFRM
CC(=O)N[C@@H]1C[C@@]([NH3+])(C(=O)[O-])[C@H]2[C@@H]1[C@@H]2C(=O)[O-]	ZINC000096270264	188321576	/nfs/dbraw/zinc/32/15/76/188321576.db2.gz	APZIMAYYQKOWFP-OCHAIDQKSA-N	-1	0	242.231	-1.376	1	0		BAAFRM
OC[C@H]1O[C@@H](c2nnn[n-]2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000096902201	183157383	/nfs/dbraw/zinc/15/73/83/183157383.db2.gz	HDCGZAIJEOKMII-VFUOTHLCSA-N	-1	0	232.196	-3.285	1	0		BAAFRM
[NH3+][C@H](C[C@H]1CC(C(=O)[O-])=NN1)C(=O)[O-]	ZINC000096932424	181624064	/nfs/dbraw/zinc/62/40/64/181624064.db2.gz	NYDFRIWKVJLEJC-IUYQGCFVSA-N	-1	0	201.182	-1.409	1	0		BAAFRM
O=C([O-])[C@]1(O)C=C(CO)[C@@H](O)[C@H](O)C1	ZINC000098208479	188149546	/nfs/dbraw/zinc/14/95/46/188149546.db2.gz	QZOLOUIVSUKSKM-JKMUOGBPSA-N	-1	0	204.178	-2.154	1	0	in-vitro	BAAFRM
CC(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386001	574417367	/nfs/dbraw/zinc/41/73/67/574417367.db2.gz	QEIRDRMLTABODT-SCSAIBSYSA-N	-1	0	203.198	-1.390	1	0	endogenous,in-vitro	BAAFRM
CC(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386003	574417371	/nfs/dbraw/zinc/41/73/71/574417371.db2.gz	QEIRDRMLTABODT-BYPYZUCNSA-N	-1	0	203.198	-1.390	1	0	endogenous,in-vitro	BAAFRM
NC(=O)CC(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386010	574417391	/nfs/dbraw/zinc/41/73/91/574417391.db2.gz	GTOFUMBKKUBLPZ-GSVOUGTGSA-N	-1	0	246.223	-2.534	1	0	endogenous,in-vitro	BAAFRM
NC(=O)CC(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386011	574417375	/nfs/dbraw/zinc/41/73/75/574417375.db2.gz	GTOFUMBKKUBLPZ-VKHMYHEASA-N	-1	0	246.223	-2.534	1	0	endogenous,in-vitro	BAAFRM
NC(=O)C[C@@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100386101	574417447	/nfs/dbraw/zinc/41/74/47/574417447.db2.gz	CPCCTEQYCFWBSG-GSVOUGTGSA-N	-1	0	219.197	-2.417	1	0	endogenous,in-vitro	BAAFRM
NC(=O)C[C@H](N)C(=O)NC(CO)C(=O)[O-]	ZINC000100386103	574417471	/nfs/dbraw/zinc/41/74/71/574417471.db2.gz	CPCCTEQYCFWBSG-VKHMYHEASA-N	-1	0	219.197	-2.417	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)C(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386105	574417479	/nfs/dbraw/zinc/41/74/79/574417479.db2.gz	DYKOLPAMBLDKOY-QWWZWVQMSA-N	-1	0	233.224	-2.029	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)C(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386107	574417465	/nfs/dbraw/zinc/41/74/65/574417465.db2.gz	DYKOLPAMBLDKOY-IUYQGCFVSA-N	-1	0	233.224	-2.029	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)C(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386110	574417467	/nfs/dbraw/zinc/41/74/67/574417467.db2.gz	DYKOLPAMBLDKOY-DMTCNVIQSA-N	-1	0	233.224	-2.029	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)C(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386113	574417477	/nfs/dbraw/zinc/41/74/77/574417477.db2.gz	DYKOLPAMBLDKOY-IMJSIDKUSA-N	-1	0	233.224	-2.029	1	0	endogenous,in-vitro	BAAFRM
[NH3+][C@H](CC(=O)[O-])C(=O)NC(CO)C(=O)[O-]	ZINC000100386205	574417453	/nfs/dbraw/zinc/41/74/53/574417453.db2.gz	ALFXWGNHRFKRAY-GSVOUGTGSA-N	-1	0	220.181	-1.818	1	0	endogenous,in-vitro	BAAFRM
[NH3+][C@@H](CC(=O)[O-])C(=O)NC(CO)C(=O)[O-]	ZINC000100386209	574417481	/nfs/dbraw/zinc/41/74/81/574417481.db2.gz	ALFXWGNHRFKRAY-VKHMYHEASA-N	-1	0	220.181	-1.818	1	0	endogenous,in-vitro	BAAFRM
[NH3+][C@H](CCC(=O)[O-])C(=O)NC(CO)C(=O)[O-]	ZINC000100386614	574417654	/nfs/dbraw/zinc/41/76/54/574417654.db2.gz	QTTRRTZUBIBDTJ-SCSAIBSYSA-N	-1	0	234.208	-1.428	1	0	endogenous,in-vitro	BAAFRM
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(CO)C(=O)[O-]	ZINC000100386615	574417652	/nfs/dbraw/zinc/41/76/52/574417652.db2.gz	QTTRRTZUBIBDTJ-BYPYZUCNSA-N	-1	0	234.208	-1.428	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)C(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000100386618	574417680	/nfs/dbraw/zinc/41/76/80/574417680.db2.gz	SPJIAAVLNNWCDD-RFZPGFLSSA-N	-1	0	248.235	-1.039	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)C(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000100386619	574417666	/nfs/dbraw/zinc/41/76/66/574417666.db2.gz	SPJIAAVLNNWCDD-CRCLSJGQSA-N	-1	0	248.235	-1.039	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000100386621	574417708	/nfs/dbraw/zinc/41/77/08/574417708.db2.gz	SPJIAAVLNNWCDD-UHNVWZDZSA-N	-1	0	248.235	-1.039	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)C(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000100386623	574417706	/nfs/dbraw/zinc/41/77/06/574417706.db2.gz	SPJIAAVLNNWCDD-WHFBIAKZSA-N	-1	0	248.235	-1.039	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100388124	574418177	/nfs/dbraw/zinc/41/81/77/574418177.db2.gz	ALTFFCAKDVELOR-AWFVSMACSA-N	-1	0	234.208	-1.430	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100388128	574418157	/nfs/dbraw/zinc/41/81/57/574418157.db2.gz	ALTFFCAKDVELOR-BBIVZNJYSA-N	-1	0	234.208	-1.430	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100388132	574418147	/nfs/dbraw/zinc/41/81/47/574418147.db2.gz	ALTFFCAKDVELOR-CVYQJGLWSA-N	-1	0	234.208	-1.430	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100388135	574418143	/nfs/dbraw/zinc/41/81/43/574418143.db2.gz	ALTFFCAKDVELOR-DZSWIPIPSA-N	-1	0	234.208	-1.430	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000100388174	574418179	/nfs/dbraw/zinc/41/81/79/574418179.db2.gz	NQWARYHDIUAWQF-CLZZGJSISA-N	-1	0	248.235	-1.039	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000100388177	574418165	/nfs/dbraw/zinc/41/81/65/574418165.db2.gz	NQWARYHDIUAWQF-MHTLYPKNSA-N	-1	0	248.235	-1.039	1	0	endogenous,in-vitro	BAAFRM
C[C@@H](O)[C@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000100388180	574418203	/nfs/dbraw/zinc/41/82/03/574418203.db2.gz	NQWARYHDIUAWQF-FBCQKBJTSA-N	-1	0	248.235	-1.039	1	0	endogenous,in-vitro	BAAFRM
C[C@H](O)[C@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000100388183	574418181	/nfs/dbraw/zinc/41/81/81/574418181.db2.gz	NQWARYHDIUAWQF-FFWSUHOLSA-N	-1	0	248.235	-1.039	1	0	endogenous,in-vitro	BAAFRM
[NH3+][C@@H](C(=O)[O-])[C@@H]1C[C@H](C(=O)[O-])NC1=O	ZINC000100771703	571814483	/nfs/dbraw/zinc/81/44/83/571814483.db2.gz	QEFCFJFZZLNSPP-PZGQECOJSA-N	-1	0	202.166	-2.012	1	0	endogenous,in-man	BAAFRM
Nc1nc2c(c(=O)[nH]1)N=C(C(=O)[O-])[C@@H](O)N2	ZINC000169333102	181789077	/nfs/dbraw/zinc/78/90/77/181789077.db2.gz	QPSIBWMBLGKYOG-RXMQYKEDSA-N	-1	0	225.164	-1.335	1	0		BAAFRM
O=C([O-])[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169343720	188338423	/nfs/dbraw/zinc/33/84/23/188338423.db2.gz	MTNHERCZHBRCJQ-KGJVWPDLSA-N	-1	0	208.166	-3.087	1	0		BAAFRM
O=C([O-])[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169343722	188338798	/nfs/dbraw/zinc/33/87/98/188338798.db2.gz	MTNHERCZHBRCJQ-TVIMKVIFSA-N	-1	0	208.166	-3.087	1	0		BAAFRM
O=C([O-])[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169343723	188161600	/nfs/dbraw/zinc/16/16/00/188161600.db2.gz	MTNHERCZHBRCJQ-QYESYBIKSA-N	-1	0	208.166	-3.087	1	0		BAAFRM
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