smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@@H](CNC(=O)COP(=O)([O-])[O-])C(=O)[O-]	ZINC000001529852	560181116	/nfs/dbraw/zinc/18/11/16/560181116.db2.gz	JSJJKZQTMZKNCS-VKHMYHEASA-N	-3	3	242.124	-2.376	10	0	in-vitro	BAAEHL
C[C@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000001576198	571680701	/nfs/dbraw/zinc/68/07/01/571680701.db2.gz	JZDHUJAFXGNDSB-CRCLSJGQSA-N	-2	3	218.209	-1.232	10	0	endogenous,in-man	BAAEHL
C[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000001576199	571681065	/nfs/dbraw/zinc/68/10/65/571681065.db2.gz	JZDHUJAFXGNDSB-RFZPGFLSSA-N	-2	3	218.209	-1.232	10	0	endogenous,in-man	BAAEHL
C[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000001576201	571680834	/nfs/dbraw/zinc/68/08/34/571680834.db2.gz	JZDHUJAFXGNDSB-UHNVWZDZSA-N	-2	3	218.209	-1.232	10	0	endogenous,in-man	BAAEHL
NCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000001737810	181353581	/nfs/dbraw/zinc/35/35/81/181353581.db2.gz	IEFJWDNGDZAYNZ-SCSAIBSYSA-N	-2	3	204.182	-1.621	10	0	endogenous,in-man	BAAEHL
N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000001763955	571681932	/nfs/dbraw/zinc/68/19/32/571681932.db2.gz	UQHGAYSULGRWRG-UHNVWZDZSA-N	-2	3	234.208	-2.260	10	0	endogenous,in-man	BAAEHL
N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-]	ZINC000001763956	571681533	/nfs/dbraw/zinc/68/15/33/571681533.db2.gz	UQHGAYSULGRWRG-CRCLSJGQSA-N	-2	3	234.208	-2.260	10	0	endogenous,in-man	BAAEHL
N[C@H](CCC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-]	ZINC000001763957	571681861	/nfs/dbraw/zinc/68/18/61/571681861.db2.gz	UQHGAYSULGRWRG-RFZPGFLSSA-N	-2	3	234.208	-2.260	10	0	endogenous,in-man	BAAEHL
C[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000002123927	383952854	/nfs/dbraw/zinc/95/28/54/383952854.db2.gz	DVUFTQLHHHJEMK-IMJSIDKUSA-N	-2	3	204.182	-1.622	10	0	endogenous,in-man	BAAEHL
N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000002384811	571682632	/nfs/dbraw/zinc/68/26/32/571682632.db2.gz	DWBZEJHQQIURML-IMJSIDKUSA-N	-2	3	220.181	-2.650	10	0	endogenous,in-man	BAAEHL
C[C@@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002560662	571683440	/nfs/dbraw/zinc/68/34/40/571683440.db2.gz	VYZAGTDAHUIRQA-RFZPGFLSSA-N	-2	3	218.209	-1.232	10	0	endogenous,in-man	BAAEHL
C[C@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000002560978	342786508	/nfs/dbraw/zinc/78/65/08/342786508.db2.gz	ARSVRKCVNFIICJ-IMJSIDKUSA-N	-2	3	204.182	-1.622	10	0	endogenous,in-man	BAAEHL
N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000002564465	571683219	/nfs/dbraw/zinc/68/32/19/571683219.db2.gz	UKGGPJNBONZZCM-NTSWFWBYSA-N	-2	3	230.220	-1.136	10	0	endogenous,in-man	BAAEHL
N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000003869323	560190364	/nfs/dbraw/zinc/19/03/64/560190364.db2.gz	SKCBPEVYGOQGJN-MGCNEYSASA-N	-2	3	229.125	-2.499	10	0	in-vitro	BAAEHL
N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003869325	560190319	/nfs/dbraw/zinc/19/03/19/560190319.db2.gz	SKCBPEVYGOQGJN-SQOUGZDYSA-N	-2	3	229.125	-2.499	10	0	in-vitro	BAAEHL
N[C@@H](CC(=O)OP(=O)([O-])[O-])C(=O)[O-]	ZINC000003870028	571684026	/nfs/dbraw/zinc/68/40/26/571684026.db2.gz	IXZNKTPIYKDIGG-REOHCLBHSA-N	-3	3	213.082	-1.576	10	0	endogenous,in-man	BAAEHL
N[C@H](CC(=O)OP(=O)([O-])[O-])C(=O)[O-]	ZINC000003870029	571683975	/nfs/dbraw/zinc/68/39/75/571683975.db2.gz	IXZNKTPIYKDIGG-UWTATZPHSA-N	-3	3	213.082	-1.576	10	0	endogenous,in-man	BAAEHL
N[C@H](C(=O)[O-])[C@H](O)COP(=O)([O-])[O-]	ZINC000003870147	571684349	/nfs/dbraw/zinc/68/43/49/571684349.db2.gz	FKHAKIJOKDGEII-GBXIJSLDSA-N	-3	3	215.098	-2.132	10	0	endogenous,in-man	BAAEHL
N[C@@H](C(=O)[O-])[C@@H](O)COP(=O)([O-])[O-]	ZINC000003870148	560190748	/nfs/dbraw/zinc/19/07/48/560190748.db2.gz	FKHAKIJOKDGEII-STHAYSLISA-N	-3	3	215.098	-2.132	10	0	in-vitro	BAAEHL
N[C@@H](C(=O)[O-])[C@H](O)COP(=O)([O-])[O-]	ZINC000003870149	560190759	/nfs/dbraw/zinc/19/07/59/560190759.db2.gz	FKHAKIJOKDGEII-PWNYCUMCSA-N	-3	3	215.098	-2.132	10	0	in-vitro	BAAEHL
N[C@H](Cn1cc(F)c(=O)[n-]c1=O)C(=O)[O-]	ZINC000003870433	560190733	/nfs/dbraw/zinc/19/07/33/560190733.db2.gz	DBWPFHJYSTVBCZ-SCSAIBSYSA-N	-2	3	217.156	-1.912	10	0	in-vitro	BAAEHL
N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004096019	571684939	/nfs/dbraw/zinc/68/49/39/571684939.db2.gz	SKCBPEVYGOQGJN-TXICZTDVSA-N	-2	3	229.125	-2.499	10	0	endogenous,in-man	BAAEHL
C[C@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000004523461	487915978	/nfs/dbraw/zinc/91/59/78/487915978.db2.gz	DVUFTQLHHHJEMK-IUYQGCFVSA-N	-2	3	204.182	-1.622	10	0	endogenous,in-man	BAAEHL
C[C@@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000004523462	487915863	/nfs/dbraw/zinc/91/58/63/487915863.db2.gz	DVUFTQLHHHJEMK-QWWZWVQMSA-N	-2	3	204.182	-1.622	10	0	endogenous,in-man	BAAEHL
C[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000004523463	487915802	/nfs/dbraw/zinc/91/58/02/487915802.db2.gz	DVUFTQLHHHJEMK-DMTCNVIQSA-N	-2	3	204.182	-1.622	10	0	endogenous,in-man	BAAEHL
NC(=O)CC[C@@H](NCP(=O)([O-])[O-])C(=O)[O-]	ZINC000005112887	181228001	/nfs/dbraw/zinc/22/80/01/181228001.db2.gz	OMVGONALVUVEAG-SCSAIBSYSA-N	-3	3	240.152	-1.570	10	0		BAAEHL
N[C@@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000005134625	348793524	/nfs/dbraw/zinc/79/35/24/348793524.db2.gz	UKGGPJNBONZZCM-WDSKDSINSA-N	-2	3	230.220	-1.136	10	0	endogenous,in-man	BAAEHL
N[C@H](CCC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000005500894	571689413	/nfs/dbraw/zinc/68/94/13/571689413.db2.gz	LSPKYLAFTPBWIL-SCSAIBSYSA-N	-2	3	204.182	-1.621	10	0	endogenous,in-man	BAAEHL
CNC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000005996273	173320718	/nfs/dbraw/zinc/32/07/18/173320718.db2.gz	UTRWIBWHXZRMIB-UHFFFAOYSA-N	-4	3	205.043	-1.155	10	0		BAAEHL
C[C@@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000006032499	571691106	/nfs/dbraw/zinc/69/11/06/571691106.db2.gz	ARSVRKCVNFIICJ-DMTCNVIQSA-N	-2	3	204.182	-1.622	10	0	endogenous,in-man	BAAEHL
[NH3+][C@@H](CNC(=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000013542030	560219256	/nfs/dbraw/zinc/21/92/56/560219256.db2.gz	APNRRABVQKGHJL-VKHMYHEASA-N	-2	3	226.125	-2.308	10	0	in-vitro	BAAEHL
N[C@@H](CC(=O)N[C@@H](CO)C(=O)[O-])C(=O)[O-]	ZINC000013545168	571703588	/nfs/dbraw/zinc/70/35/88/571703588.db2.gz	NXUUVXVCYTVIQQ-IMJSIDKUSA-N	-2	3	220.181	-2.650	10	0	endogenous,in-man	BAAEHL
C[C@@H](O)[C@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000013545170	574413344	/nfs/dbraw/zinc/41/33/44/574413344.db2.gz	XPMVVZFGFJOFSL-IWGUZYHVSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-man	BAAEHL
N[C@@H](Cn1nc(Cl)c(=O)[n-]c1=O)C(=O)[O-]	ZINC000013766126	581101028	/nfs/dbraw/zinc/10/10/28/581101028.db2.gz	UBGQQPPNOYSQQD-REOHCLBHSA-N	-2	3	234.599	-2.003	10	0		BAAEHL
Cc1nn(C[C@H](N)C(=O)[O-])c(=O)[n-]c1=O	ZINC000013766132	180390773	/nfs/dbraw/zinc/39/07/73/180390773.db2.gz	SNQRPZWKEMQXLW-BYPYZUCNSA-N	-2	3	214.181	-2.348	10	0		BAAEHL
N[C@H](C(=O)[O-])[C@@H]1C[C@@H](C(=O)[O-])NC1=O	ZINC000014638740	571717415	/nfs/dbraw/zinc/71/74/15/571717415.db2.gz	QEFCFJFZZLNSPP-HZLVTQRSSA-N	-2	3	202.166	-2.012	10	0	endogenous,in-man	BAAEHL
N[C@H](C(=O)[O-])[C@H]1C[C@@H](C(=O)[O-])NC1=O	ZINC000014638745	571717357	/nfs/dbraw/zinc/71/73/57/571717357.db2.gz	QEFCFJFZZLNSPP-UZBSEBFBSA-N	-2	3	202.166	-2.012	10	0	endogenous,in-man	BAAEHL
NCC[NH2+]CC(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000020157087	181397096	/nfs/dbraw/zinc/39/70/96/181397096.db2.gz	PUTANNLBQYRGOX-UHFFFAOYSA-N	-3	3	248.112	-1.784	10	0		BAAEHL
O=C([O-])[C@@H](CO)NC(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244637	182323577	/nfs/dbraw/zinc/32/35/77/182323577.db2.gz	AQVMAPKXGQJUPB-SCSAIBSYSA-N	-2	3	243.175	-2.762	10	0		BAAEHL
O=C([O-])[C@H](CO)NC(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000020244639	182285823	/nfs/dbraw/zinc/28/58/23/182285823.db2.gz	AQVMAPKXGQJUPB-BYPYZUCNSA-N	-2	3	243.175	-2.762	10	0		BAAEHL
N[C@H](C[C@H]([NH3+])CP(=O)([O-])[O-])C(=O)[O-]	ZINC000026182882	188010015	/nfs/dbraw/zinc/01/00/15/188010015.db2.gz	NYOOXBAYYJJAGM-IUYQGCFVSA-N	-2	3	212.142	-1.707	10	0		BAAEHL
N[C@@H](C[C@H]([NH3+])CP(=O)([O-])[O-])C(=O)[O-]	ZINC000026182892	188357122	/nfs/dbraw/zinc/35/71/22/188357122.db2.gz	NYOOXBAYYJJAGM-IMJSIDKUSA-N	-2	3	212.142	-1.707	10	0		BAAEHL
NC(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-]	ZINC000026393660	181261035	/nfs/dbraw/zinc/26/10/35/181261035.db2.gz	IGSUMCCRHYRNTH-REOHCLBHSA-N	-3	3	212.098	-1.714	10	0		BAAEHL
NC(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-]	ZINC000026393664	181261985	/nfs/dbraw/zinc/26/19/85/181261985.db2.gz	IGSUMCCRHYRNTH-UWTATZPHSA-N	-3	3	212.098	-1.714	10	0		BAAEHL
O=C([O-])C1(C(=O)[O-])CC2(C1)NC(=O)[N-]C2=O	ZINC000026441795	527554082	/nfs/dbraw/zinc/55/40/82/527554082.db2.gz	PZPSJSUZQPHURY-UHFFFAOYSA-N	-3	3	228.160	-1.486	10	0		BAAEHL
C[C@H](C(=O)C[C@@H]([NH3+])C(=O)[O-])P(=O)([O-])[O-]	ZINC000026576674	188010443	/nfs/dbraw/zinc/01/04/43/188010443.db2.gz	BVUSJSHRRIWZPI-QWWZWVQMSA-N	-2	3	225.137	-1.076	10	0		BAAEHL
C[C@H](C(=O)CP(=O)([O-])[O-])[C@@H]([NH3+])C(=O)[O-]	ZINC000026578382	188180320	/nfs/dbraw/zinc/18/03/20/188180320.db2.gz	FMBLMNGZGBZHDV-NQXXGFSBSA-N	-2	3	225.137	-1.219	10	0		BAAEHL
[NH3+]C1(C(=O)[O-])CC([C@@H](O)CP(=O)([O-])[O-])C1	ZINC000027432363	181329507	/nfs/dbraw/zinc/32/95/07/181329507.db2.gz	KCPBGCGOZPDQAH-DGLNKRQFSA-N	-2	3	239.164	-1.283	10	0		BAAEHL
[NH3+]C1(C(=O)[O-])CC([C@H](O)CP(=O)([O-])[O-])C1	ZINC000027434610	181329168	/nfs/dbraw/zinc/32/91/68/181329168.db2.gz	KCPBGCGOZPDQAH-KPPVHYKDSA-N	-2	3	239.164	-1.283	10	0		BAAEHL
O=C(CP(=O)([O-])[O-])NC(CO)CO	ZINC000028898754	182006515	/nfs/dbraw/zinc/00/65/15/182006515.db2.gz	PRWNGVGSGZHTOM-UHFFFAOYSA-N	-2	3	213.126	-2.367	10	0		BAAEHL
N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000032787789	571744318	/nfs/dbraw/zinc/74/43/18/571744318.db2.gz	UKGGPJNBONZZCM-PHDIDXHHSA-N	-2	3	230.220	-1.136	10	0	endogenous,in-man	BAAEHL
N[C@H](CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000032787793	571744278	/nfs/dbraw/zinc/74/42/78/571744278.db2.gz	UKGGPJNBONZZCM-RITPCOANSA-N	-2	3	230.220	-1.136	10	0	endogenous,in-man	BAAEHL
N[C@@H](CC(=O)[O-])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000032839120	571744791	/nfs/dbraw/zinc/74/47/91/571744791.db2.gz	WJDUWENBTQEKDZ-HCWXCVPCSA-N	-2	3	246.219	-2.165	10	0	endogenous,in-vitro	BAAEHL
N[C@H](CC(=O)[O-])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000032839122	571744759	/nfs/dbraw/zinc/74/47/59/571744759.db2.gz	WJDUWENBTQEKDZ-KVQBGUIXSA-N	-2	3	246.219	-2.165	10	0	endogenous,in-man	BAAEHL
N[C@@H](CC(=O)[O-])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000032839124	571744844	/nfs/dbraw/zinc/74/48/44/571744844.db2.gz	WJDUWENBTQEKDZ-NGJCXOISSA-N	-2	3	246.219	-2.165	10	0	endogenous,in-vitro	BAAEHL
N[C@H](CC(=O)[O-])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000032839125	571744743	/nfs/dbraw/zinc/74/47/43/571744743.db2.gz	WJDUWENBTQEKDZ-HSUXUTPPSA-N	-2	3	246.219	-2.165	10	0	endogenous,in-man	BAAEHL
C[C@@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-]	ZINC000032839134	571744833	/nfs/dbraw/zinc/74/48/33/571744833.db2.gz	ARSVRKCVNFIICJ-QWWZWVQMSA-N	-2	3	204.182	-1.622	10	0	endogenous,in-man	BAAEHL
C[C@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-]	ZINC000032839136	571744873	/nfs/dbraw/zinc/74/48/73/571744873.db2.gz	ARSVRKCVNFIICJ-IUYQGCFVSA-N	-2	3	204.182	-1.622	10	0	endogenous,in-man	BAAEHL
N[C@H](CC(=O)N[C@@H](CO)C(=O)[O-])C(=O)[O-]	ZINC000032839150	571745371	/nfs/dbraw/zinc/74/53/71/571745371.db2.gz	NXUUVXVCYTVIQQ-DMTCNVIQSA-N	-2	3	220.181	-2.650	10	0	endogenous,in-man	BAAEHL
N[C@@H](CC(=O)N[C@H](CO)C(=O)[O-])C(=O)[O-]	ZINC000032839152	571745384	/nfs/dbraw/zinc/74/53/84/571745384.db2.gz	NXUUVXVCYTVIQQ-IUYQGCFVSA-N	-2	3	220.181	-2.650	10	0	endogenous,in-man	BAAEHL
N[C@H](CC(=O)N[C@H](CO)C(=O)[O-])C(=O)[O-]	ZINC000032839154	571745343	/nfs/dbraw/zinc/74/53/43/571745343.db2.gz	NXUUVXVCYTVIQQ-QWWZWVQMSA-N	-2	3	220.181	-2.650	10	0	endogenous,in-man	BAAEHL
C[C@H](O)[C@@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-]	ZINC000032839158	571745407	/nfs/dbraw/zinc/74/54/07/571745407.db2.gz	XPMVVZFGFJOFSL-MRKVFDINSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-vitro	BAAEHL
C[C@H](O)[C@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-]	ZINC000032839161	571745250	/nfs/dbraw/zinc/74/52/50/571745250.db2.gz	XPMVVZFGFJOFSL-RPDRRWSUSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-vitro	BAAEHL
N[C@H](C(=O)[O-])[C@H]1C[C@H](C(=O)[O-])NC1=O	ZINC000033791470	571746446	/nfs/dbraw/zinc/74/64/46/571746446.db2.gz	QEFCFJFZZLNSPP-JJYYJPOSSA-N	-2	3	202.166	-2.012	10	0	endogenous,in-man	BAAEHL
N[C@H](C(=O)[O-])[C@@H]1C[C@H](C(=O)[O-])NC1=O	ZINC000033791471	571746171	/nfs/dbraw/zinc/74/61/71/571746171.db2.gz	QEFCFJFZZLNSPP-NUNKFHFFSA-N	-2	3	202.166	-2.012	10	0	endogenous,in-man	BAAEHL
N[C@@H](CC(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)[O-]	ZINC000034050157	574414205	/nfs/dbraw/zinc/41/42/05/574414205.db2.gz	SYTKSRDPWIKBJF-NTSWFWBYSA-N	-2	3	230.220	-1.136	10	0	endogenous,in-vitro	BAAEHL
N[C@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000034191109	571749807	/nfs/dbraw/zinc/74/98/07/571749807.db2.gz	DWBZEJHQQIURML-DMTCNVIQSA-N	-2	3	220.181	-2.650	10	0	endogenous,in-man	BAAEHL
N[C@@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-]	ZINC000034191111	571749770	/nfs/dbraw/zinc/74/97/70/571749770.db2.gz	DWBZEJHQQIURML-IUYQGCFVSA-N	-2	3	220.181	-2.650	10	0	endogenous,in-man	BAAEHL
N[C@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-]	ZINC000034191113	571749899	/nfs/dbraw/zinc/74/98/99/571749899.db2.gz	DWBZEJHQQIURML-QWWZWVQMSA-N	-2	3	220.181	-2.650	10	0	endogenous,in-man	BAAEHL
N[C@@H](CCC(=O)[O-])C(=O)NCS(=O)(=O)[O-]	ZINC000035024711	351385276	/nfs/dbraw/zinc/38/52/76/351385276.db2.gz	LMWMHMYRQVQGDY-BYPYZUCNSA-N	-2	3	240.237	-1.860	10	0		BAAEHL
N[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000035431062	357241326	/nfs/dbraw/zinc/24/13/26/357241326.db2.gz	IEPVEYUKXUMSJF-UHFFFAOYSA-N	-2	3	206.183	-2.785	10	0		BAAEHL
N[C@@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])NC1=O	ZINC000039085181	181598368	/nfs/dbraw/zinc/59/83/68/181598368.db2.gz	LOWQPNCJQIIDOO-JJYYJPOSSA-N	-2	3	202.166	-2.012	10	0		BAAEHL
N[C@H](CC(=O)[O-])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000040165321	574414578	/nfs/dbraw/zinc/41/45/78/574414578.db2.gz	WJDUWENBTQEKDZ-JKUQZMGJSA-N	-2	3	246.219	-2.165	10	0	endogenous,in-man	BAAEHL
N[C@H](CC(=O)[O-])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000040165322	574414582	/nfs/dbraw/zinc/41/45/82/574414582.db2.gz	WJDUWENBTQEKDZ-PBXRRBTRSA-N	-2	3	246.219	-2.165	10	0	endogenous,in-man	BAAEHL
C[C@H](O)[C@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000040165325	574414600	/nfs/dbraw/zinc/41/46/00/574414600.db2.gz	XPMVVZFGFJOFSL-FKZODXBYSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-man	BAAEHL
C[C@H](O)[C@@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000040165326	574414595	/nfs/dbraw/zinc/41/45/95/574414595.db2.gz	XPMVVZFGFJOFSL-RVJQKOHUSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-man	BAAEHL
C[C@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000040439583	177013695	/nfs/dbraw/zinc/01/36/95/177013695.db2.gz	JSIQVRIXMINMTA-VPLCAKHXSA-N	-2	3	248.235	-1.871	10	0	endogenous,in-vitro	BAAEHL
NC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000040439592	571761420	/nfs/dbraw/zinc/76/14/20/571761420.db2.gz	VGRHZPNRCLAHQA-IMJSIDKUSA-N	-2	3	247.207	-2.767	10	0	endogenous,in-man	BAAEHL
C[C@H](O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000040439594	571761441	/nfs/dbraw/zinc/76/14/41/571761441.db2.gz	NTQDELBZOMWXRS-FKZODXBYSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-vitro	BAAEHL
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000040439596	571761278	/nfs/dbraw/zinc/76/12/78/571761278.db2.gz	NTQDELBZOMWXRS-IWGUZYHVSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-vitro	BAAEHL
Cc1nc(CC(N)=O)[n-]c(=O)c1CC(=O)[O-]	ZINC000041046348	179930014	/nfs/dbraw/zinc/93/00/14/179930014.db2.gz	KYYIVMDPRXURIR-UHFFFAOYSA-N	-2	3	225.204	-1.267	10	0		BAAEHL
COCCN(CC(=O)[O-])CC(=O)[N-]C(=O)OC	ZINC000049607262	174286541	/nfs/dbraw/zinc/28/65/41/174286541.db2.gz	ULIBIJJILNEWNH-UHFFFAOYSA-N	-2	3	248.235	-1.098	10	0		BAAEHL
C[C@H](O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050026775	177007571	/nfs/dbraw/zinc/00/75/71/177007571.db2.gz	JSIQVRIXMINMTA-KZLJYQGOSA-N	-2	3	248.235	-1.871	10	0	endogenous,in-vitro	BAAEHL
N[C@@H](CC(=O)N1CCC[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000050026825	574414887	/nfs/dbraw/zinc/41/48/87/574414887.db2.gz	SYTKSRDPWIKBJF-WDSKDSINSA-N	-2	3	230.220	-1.136	10	0	endogenous,in-vitro	BAAEHL
C[C@H](O)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050026842	571765803	/nfs/dbraw/zinc/76/58/03/571765803.db2.gz	NTQDELBZOMWXRS-RVJQKOHUSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-vitro	BAAEHL
NC(=O)C[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050026849	571765666	/nfs/dbraw/zinc/76/56/66/571765666.db2.gz	VGRHZPNRCLAHQA-IUYQGCFVSA-N	-2	3	247.207	-2.767	10	0	endogenous,in-man	BAAEHL
C[C@@H](O)[C@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027211	574414927	/nfs/dbraw/zinc/41/49/27/574414927.db2.gz	JSIQVRIXMINMTA-XAHCXIQSSA-N	-2	3	248.235	-1.871	10	0	endogenous,in-man	BAAEHL
C[C@H](O)[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027229	574414975	/nfs/dbraw/zinc/41/49/75/574414975.db2.gz	JSIQVRIXMINMTA-HBPOCXIASA-N	-2	3	248.235	-1.871	10	0	endogenous,in-man	BAAEHL
N[C@H](CC(=O)N1CCC[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000050027264	574414977	/nfs/dbraw/zinc/41/49/77/574414977.db2.gz	SYTKSRDPWIKBJF-RITPCOANSA-N	-2	3	230.220	-1.136	10	0	endogenous,in-vitro	BAAEHL
NC(=O)C[C@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050027267	571766903	/nfs/dbraw/zinc/76/69/03/571766903.db2.gz	VGRHZPNRCLAHQA-DMTCNVIQSA-N	-2	3	247.207	-2.767	10	0	endogenous,in-man	BAAEHL
C[C@@H](O)[C@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050027275	574414964	/nfs/dbraw/zinc/41/49/64/574414964.db2.gz	NTQDELBZOMWXRS-KODRXGBYSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-man	BAAEHL
N[C@H](CC(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)[O-]	ZINC000050027286	574414979	/nfs/dbraw/zinc/41/49/79/574414979.db2.gz	SYTKSRDPWIKBJF-PHDIDXHHSA-N	-2	3	230.220	-1.136	10	0	endogenous,in-vitro	BAAEHL
C[C@H](O)[C@@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050027299	574414985	/nfs/dbraw/zinc/41/49/85/574414985.db2.gz	NTQDELBZOMWXRS-MRKVFDINSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-man	BAAEHL
NC(=O)C[C@@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050027307	571766836	/nfs/dbraw/zinc/76/68/36/571766836.db2.gz	VGRHZPNRCLAHQA-QWWZWVQMSA-N	-2	3	247.207	-2.767	10	0	endogenous,in-man	BAAEHL
N[C@@H](CSOS(=O)(=O)[O-])C(=O)[O-]	ZINC000059910411	188302635	/nfs/dbraw/zinc/30/26/35/188302635.db2.gz	NGDNVDLNMFQNRW-REOHCLBHSA-N	-2	3	217.224	-1.134	10	0		BAAEHL
C[C@H](O)[C@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069485784	574415472	/nfs/dbraw/zinc/41/54/72/574415472.db2.gz	NTQDELBZOMWXRS-RPDRRWSUSA-N	-2	3	234.208	-2.261	10	0	endogenous,in-man	BAAEHL
C[C@@H](O)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069485786	574048924	/nfs/dbraw/zinc/04/89/24/574048924.db2.gz	NTQDELBZOMWXRS-ALEPSDHESA-N	-2	3	234.208	-2.261	10	0	endogenous,in-vitro	BAAEHL
C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000069485829	574415491	/nfs/dbraw/zinc/41/54/91/574415491.db2.gz	JSIQVRIXMINMTA-WYDQCIBASA-N	-2	3	248.235	-1.871	10	0	endogenous,in-man	BAAEHL
C[C@H](O)[C@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000069485831	574415503	/nfs/dbraw/zinc/41/55/03/574415503.db2.gz	JSIQVRIXMINMTA-BFHQHQDPSA-N	-2	3	248.235	-1.871	10	0	endogenous,in-man	BAAEHL
C[C@@H](O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000069485834	574048870	/nfs/dbraw/zinc/04/88/70/574048870.db2.gz	JSIQVRIXMINMTA-JCGDXUMPSA-N	-2	3	248.235	-1.871	10	0	endogenous,in-vitro	BAAEHL
C[C@H](O)[C@H]([N-]S(=O)(=O)c1c[nH]cn1)C(=O)[O-]	ZINC000069947795	490191567	/nfs/dbraw/zinc/19/15/67/490191567.db2.gz	KIDHSGOPLDDVGP-NJGYIYPDSA-N	-2	3	249.248	-1.478	10	0		BAAEHL
C[C@H](O)[C@@H]([N-]S(=O)(=O)c1c[nH]cn1)C(=O)[O-]	ZINC000069947801	490191601	/nfs/dbraw/zinc/19/16/01/490191601.db2.gz	KIDHSGOPLDDVGP-UJURSFKZSA-N	-2	3	249.248	-1.478	10	0		BAAEHL
C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1c[nH]cn1)C(=O)[O-]	ZINC000069947806	490192032	/nfs/dbraw/zinc/19/20/32/490192032.db2.gz	KIDHSGOPLDDVGP-INEUFUBQSA-N	-2	3	249.248	-1.478	10	0		BAAEHL
NC(=O)CC[C@H](NC(=O)c1cnn[n-]1)C(=O)[O-]	ZINC000071215050	181227522	/nfs/dbraw/zinc/22/75/22/181227522.db2.gz	XJYQLXKWLIFJNP-BYPYZUCNSA-N	-2	3	241.207	-1.747	10	0		BAAEHL
NC(=O)CC[C@H](NC(=O)c1cn[n-]n1)C(=O)[O-]	ZINC000071215050	181227521	/nfs/dbraw/zinc/22/75/21/181227521.db2.gz	XJYQLXKWLIFJNP-BYPYZUCNSA-N	-2	3	241.207	-1.747	10	0		BAAEHL
NC(=O)CC[C@H](NC(=O)c1c[n-]nn1)C(=O)[O-]	ZINC000071215050	181227520	/nfs/dbraw/zinc/22/75/20/181227520.db2.gz	XJYQLXKWLIFJNP-BYPYZUCNSA-N	-2	3	241.207	-1.747	10	0		BAAEHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@@H](C(=O)[O-])CN2	ZINC000082304869	388587183	/nfs/dbraw/zinc/58/71/83/388587183.db2.gz	XAUVAYMHNAPWPN-GSVOUGTGSA-N	-2	3	239.191	-1.806	10	0		BAAEHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](C(=O)[O-])CN2	ZINC000082304872	388586893	/nfs/dbraw/zinc/58/68/93/388586893.db2.gz	XAUVAYMHNAPWPN-VKHMYHEASA-N	-2	3	239.191	-1.806	10	0		BAAEHL
CN1CCN(c2nc([O-])cc(=O)[n-]2)CC1	ZINC000100127667	173076646	/nfs/dbraw/zinc/07/66/46/173076646.db2.gz	ZKPSHNHUDPKIKJ-UHFFFAOYSA-N	-2	3	210.237	-1.364	10	0		BAAEHL
N[C@@H](C(=O)[O-])[C@H]1C[C@H](C(=O)[O-])NC1=O	ZINC000100771706	571814461	/nfs/dbraw/zinc/81/44/61/571814461.db2.gz	QEFCFJFZZLNSPP-BXXZVTAOSA-N	-2	3	202.166	-2.012	10	0	endogenous,in-man	BAAEHL
[NH3+][C@@H](C[C@@H](O)P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000116278088	368343091	/nfs/dbraw/zinc/34/30/91/368343091.db2.gz	BMTXDXRSICZIMK-GBXIJSLDSA-N	-3	3	235.069	-1.665	10	0		BAAEHL
[NH3+][C@H](C[C@@H](O)P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000116278091	368343694	/nfs/dbraw/zinc/34/36/94/368343694.db2.gz	BMTXDXRSICZIMK-HRFVKAFMSA-N	-3	3	235.069	-1.665	10	0		BAAEHL
[NH3+][C@@H](C[C@H](O)P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000116278093	368343658	/nfs/dbraw/zinc/34/36/58/368343658.db2.gz	BMTXDXRSICZIMK-PWNYCUMCSA-N	-3	3	235.069	-1.665	10	0		BAAEHL
[NH3+][C@H](C[C@H](O)P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000116278094	368342660	/nfs/dbraw/zinc/34/26/60/368342660.db2.gz	BMTXDXRSICZIMK-STHAYSLISA-N	-3	3	235.069	-1.665	10	0		BAAEHL
Cc1[nH]nc(C(=O)[O-])c1S(=O)(=O)[N-]N	ZINC000133113185	345361104	/nfs/dbraw/zinc/36/11/04/345361104.db2.gz	LBPHPKOFXZAWLH-UHFFFAOYSA-N	-2	3	220.210	-1.432	10	0		BAAEHL
N[N-]S(=O)(=O)c1ccc(C(=O)[O-])cn1	ZINC000133119353	371991274	/nfs/dbraw/zinc/99/12/74/371991274.db2.gz	VCPLQKLQBRFBGL-UHFFFAOYSA-N	-2	3	217.206	-1.068	10	0		BAAEHL
Cn1c(=O)[nH]c(=O)c2nc(C(=O)[O-])c(=O)[n-]c21	ZINC000139749688	344442457	/nfs/dbraw/zinc/44/24/57/344442457.db2.gz	YOUXYGIGRNSIPM-UHFFFAOYSA-N	-2	3	238.159	-1.992	10	0		BAAEHL
Cn1c(=O)[n-]c2[nH]c(=O)c(C(=O)[O-])nc2c1=O	ZINC000139749839	344442672	/nfs/dbraw/zinc/44/26/72/344442672.db2.gz	HZEABACVBXKVDK-UHFFFAOYSA-N	-2	3	238.159	-1.992	10	0		BAAEHL
Cn1c(=O)[nH]c2[n-]c(=O)c(C(=O)[O-])nc2c1=O	ZINC000139749839	344442668	/nfs/dbraw/zinc/44/26/68/344442668.db2.gz	HZEABACVBXKVDK-UHFFFAOYSA-N	-2	3	238.159	-1.992	10	0		BAAEHL
N[C@@H](CSCC(=O)C(=O)[O-])C(=O)[O-]	ZINC000142448625	582558889	/nfs/dbraw/zinc/55/88/89/582558889.db2.gz	DBSAPRKHLPZLHA-VKHMYHEASA-N	-2	3	207.207	-1.215	10	0		BAAEHL
N[C@H](CSCC(=O)C(=O)[O-])C(=O)[O-]	ZINC000142448806	583612071	/nfs/dbraw/zinc/61/20/71/583612071.db2.gz	DBSAPRKHLPZLHA-GSVOUGTGSA-N	-2	3	207.207	-1.215	10	0		BAAEHL
CCOC(=O)Cc1c([O-])[nH]c(=O)[n-]c1=O	ZINC000148122043	342788328	/nfs/dbraw/zinc/78/83/28/342788328.db2.gz	XOYRAMZHBDKBPB-UHFFFAOYSA-N	-2	3	214.177	-1.078	10	0		BAAEHL
NC(=O)Cn1c([O-])c(F)c(=O)[n-]c1=O	ZINC000159068351	347000255	/nfs/dbraw/zinc/00/02/55/347000255.db2.gz	PMQVYYXPEMYHRA-GSVOUGTGSA-N	-2	3	203.129	-2.112	10	0		BAAEHL
NC(=O)Cn1c([O-])c(F)c(=O)[n-]c1=O	ZINC000159068473	347000444	/nfs/dbraw/zinc/00/04/44/347000444.db2.gz	PMQVYYXPEMYHRA-VKHMYHEASA-N	-2	3	203.129	-2.112	10	0		BAAEHL
COC(=O)[N-]S(=O)(=O)[N-]c1nc[nH]n1	ZINC000168565929	356422316	/nfs/dbraw/zinc/42/23/16/356422316.db2.gz	BXFRJBPXBDSUTM-UHFFFAOYSA-N	-2	3	221.198	-1.183	10	0		BAAEHL
O=c1c(-c2nnn[n-]2)cnc2[n-]cnn21	ZINC000238639335	387031777	/nfs/dbraw/zinc/03/17/77/387031777.db2.gz	CHUWWWHGKCHHAH-UHFFFAOYSA-N	-2	3	204.153	-1.402	10	0		BAAEHL
O=c1c(-c2nn[n-]n2)cnc2[n-]cnn21	ZINC000238639335	387031774	/nfs/dbraw/zinc/03/17/74/387031774.db2.gz	CHUWWWHGKCHHAH-UHFFFAOYSA-N	-2	3	204.153	-1.402	10	0		BAAEHL
O=C([O-])Cn1nnc2c1[nH]c(=O)[n-]c2=O	ZINC000253565556	385683152	/nfs/dbraw/zinc/68/31/52/385683152.db2.gz	HWILVPMEBQJLGC-UHFFFAOYSA-N	-2	3	211.137	-1.283	10	0		BAAEHL
O=C([O-])Cn1nnc2c1nc(C(=O)[O-])[n-]c2=O	ZINC000253567848	385684202	/nfs/dbraw/zinc/68/42/02/385684202.db2.gz	KNZQKQICLOWFMZ-UHFFFAOYSA-N	-3	3	239.147	-1.290	10	0		BAAEHL
O=C([O-])C(O)=C([O-])[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000299754739	386486926	/nfs/dbraw/zinc/48/69/26/386486926.db2.gz	NGECPFWYOSEXMF-LECHCGJUSA-N	-2	3	224.165	-3.924	10	0		BAAEHL
N[N-]S(=O)(=O)c1cc(C(=O)[O-])ccn1	ZINC000307638402	352726504	/nfs/dbraw/zinc/72/65/04/352726504.db2.gz	ZZHXXTKYOIMKFY-UHFFFAOYSA-N	-2	3	217.206	-1.068	10	0		BAAEHL
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