Cn1cnc2[nH]c(=O)[nH]c(=O)c21	ZINC000000391789	05/56/09/169055609	PFWLFWPASULGAN-UHFFFAOYSA-N	0	166.14	AA	-1.05	0	Anodyne	ref	AAAARN	Cn1cnc2[nH]c(=O)[nH]c(=O)c21	world endogenous
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000000895026	28/21/44/351282144	WQZGKKKJIJFFOK-MDMQIMBFSA-N	0	180.156	AA	-3.221	0	Anodyne	ref	AAAARN	OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	in-man biogenic
O=C(O)CC(O)(CC(=O)O)C(=O)O	ZINC000000895081	94/15/44/342941544	KRKNYBCHXYNGOX-UHFFFAOYSA-N	-3	192.123	AA	-1.248	0	Anodyne	ref	AAAARL	O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]	fda endogenous
O=C(O)C1(O)C[C@H](O)C(O)[C@@H](O)C1	ZINC000000895164	15/98/85/171159885	AAWZDTNXLSGCEK-ZHQZDSKASA-N	-1	192.167	AA	-2.321	0	Anodyne	ref	AAAARM	O=C([O-])C1(O)C[C@H](O)C(O)[C@@H](O)C1	in-vitro biogenic
OC[C@@H](O)C(O)[C@H](O)CO	ZINC000000895205	43/17/51/169431751	HEBKCHPVOIAQTA-QWWZWVQMSA-N	0	152.146	AA	-2.946	0	Anodyne	ref	AAAARN	OC[C@@H](O)C(O)[C@H](O)CO	in-man endogenous
OC[C@H](O)C(O)[C@@H](O)CO	ZINC000000895208	28/23/57/351282357	HEBKCHPVOIAQTA-IMJSIDKUSA-N	0	152.146	AA	-2.946	0	Anodyne	ref	AAAARN	OC[C@H](O)C(O)[C@@H](O)CO	in-man endogenous
OC[C@@H](O)[C@H](O)CO	ZINC000000895269	28/19/42/351281942	UNXHWFMMPAWVPI-QWWZWVQMSA-N	0	122.12	AA	-2.307	0	Anodyne	ref	AAAARN	OC[C@@H](O)[C@H](O)CO	in-man endogenous
OC[C@H](O)[C@@H](O)CO	ZINC000000895271	28/26/05/351282605	UNXHWFMMPAWVPI-IMJSIDKUSA-N	0	122.12	AA	-2.307	0	Anodyne	ref	AAAARN	OC[C@H](O)[C@@H](O)CO	world biogenic
OC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O	ZINC000000896179	28/20/33/351282033	LKDRXBCSQODPBY-BXKVDMCESA-N	0	180.156	AA	-3.22	0	Anodyne	ref	AAAARN	OC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O	 
NC(CO)(CO)CO	ZINC000000896695	16/78/74/169167874	LENZDBCJOHFCAS-UHFFFAOYSA-N	0	121.136	AA	-2.339	3	Anodyne	high	AAAAHN	NC(CO)(CO)CO	fda metabolite
NC(CO)(CO)CO	ZINC000000896695	16/78/71/169167871	LENZDBCJOHFCAS-UHFFFAOYSA-N	1	121.136	AA	-2.339	2	Anodyne	low	AAAALO	[NH3+]C(CO)(CO)CO	fda metabolite
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000000901155	43/68/96/169436896	WQZGKKKJIJFFOK-PHYPRBDBSA-N	0	180.156	AA	-3.221	0	Anodyne	ref	AAAARN	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	in-man endogenous
OC[C@@H]1O[C@@H](O)C[C@H](O)[C@@H]1O	ZINC000000901497	28/31/43/351283143	PMMURAAUARKVCB-AZGQCCRYSA-N	0	164.157	AA	-2.192	0	Anodyne	ref	AAABRN	OC[C@@H]1O[C@@H](O)C[C@H](O)[C@@H]1O	 
NC[C@@H](O)CC(=O)O	ZINC000000901808	20/30/07/169203007	YQGDEPYYFWUPGO-VKHMYHEASA-N	0	119.12	AA	-1.219	0	Anodyne	ref	AAAARN	[NH3+]C[C@@H](O)CC(=O)[O-]	world
NC[C@H](O)CC(=O)O	ZINC000000901811	21/30/62/169213062	YQGDEPYYFWUPGO-GSVOUGTGSA-N	0	119.12	AA	-1.219	0	Anodyne	ref	AAAARN	[NH3+]C[C@H](O)CC(=O)[O-]	world
N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O	ZINC000000902159	24/74/23/169247423	WZNJWVWKTVETCG-YFKPBYRVSA-N	-1	198.178	AA	-1.034	3	Anodyne	high	AAAAHM	N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)[O-]	world biogenic
N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O	ZINC000000902159	24/74/21/169247421	WZNJWVWKTVETCG-YFKPBYRVSA-N	0	198.178	AA	-1.034	0	Anodyne	ref	AAAARN	[NH3+][C@@H](Cn1ccc(=O)c(O)c1)C(=O)[O-]	world biogenic
CN1CC(=O)N=C1N	ZINC000000967189	94/24/09/342942409	DDRJAANPRJIHGJ-UHFFFAOYSA-N	0	113.12	AA	-1.227	0	Anodyne	ref	AAAARN	CN1CC(=O)N=C1N	world endogenous
Cn1nnc2c(C(N)=O)ncn2c1=O	ZINC000001482184	06/99/43/169069943	BPEGJWRSRHCHSN-UHFFFAOYSA-N	0	194.154	AA	-2.078	0	Anodyne	ref	AAAARN	Cn1nnc2c(C(N)=O)ncn2c1=O	fda
O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	ZINC000001529214	28/62/77/351286277	SRBFZHDQGSBBOR-LECHCGJUSA-N	0	150.13	AA	-2.582	0	Anodyne	ref	AAAARN	O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	world endogenous
NC(=O)N[C@@H](CCC(=O)O)C(=O)O	ZINC000001530283	15/82/45/169158245	LCQLHJZYVOQKHU-VKHMYHEASA-N	-2	190.155	AA	-1.027	0	Anodyne	ref	AAAARL	NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	fda endogenous
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000001531008	35/09/80/169350980	RGHNJXZEOKUKBD-SQOUGZDYSA-N	-1	196.155	AA	-3.493	0	Anodyne	ref	AAAARM	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	fda endogenous
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000001532520	43/39/61/169433961	WQZGKKKJIJFFOK-QYESYBIKSA-N	0	180.156	AA	-3.221	0	Anodyne	ref	AAAARN	OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	in-man biogenic
N=C(N)NCCC[C@H](N)C(=O)O	ZINC000001532525	13/81/35/169138135	ODKSFYDXXFIFQN-BYPYZUCNSA-N	1	174.204	AA	-1.338	0	Anodyne	ref	AAAARO	NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]	fda endogenous
NC(=O)CC[C@H](N)C(=O)O	ZINC000001532526	14/95/09/169149509	ZDXPYRJPNDTMRX-VKHMYHEASA-N	0	146.146	AA	-1.336	0	Anodyne	ref	AAAARN	NC(=O)CC[C@H]([NH3+])C(=O)[O-]	fda endogenous
O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O	ZINC000001532575	28/72/13/351287213	SRBFZHDQGSBBOR-QMKXCQHVSA-N	0	150.13	AA	-2.582	0	Anodyne	ref	AAAARN	O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O	in-man endogenous
O[C@@H]1[C@H](O)OC[C@@H](O)[C@H]1O	ZINC000001532588	28/71/30/351287130	SRBFZHDQGSBBOR-SQOUGZDYSA-N	0	150.13	AA	-2.582	0	Anodyne	ref	AAAARN	O[C@@H]1[C@H](O)OC[C@@H](O)[C@H]1O	in-vitro
NC(=O)CC[C@@H](N)C(=O)O	ZINC000001532609	14/98/20/169149820	ZDXPYRJPNDTMRX-GSVOUGTGSA-N	0	146.146	AA	-1.336	0	Anodyne	ref	AAAARN	NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	in-man endogenous
NC(=O)NCCC[C@H](N)C(=O)O	ZINC000001532614	15/76/04/169157604	RHGKLRLOHDJJDR-BYPYZUCNSA-N	0	175.188	AA	-1.153	0	Anodyne	ref	AAAARN	NC(=O)NCCC[C@H]([NH3+])C(=O)[O-]	world endogenous
OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000001532739	28/73/04/351287304	LKDRXBCSQODPBY-FSIIMWSLSA-N	0	180.156	AA	-3.22	0	Anodyne	ref	AAAARN	OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	biogenic in-vivo
N=C(N)NCCC[C@@H](N)C(=O)O	ZINC000001532749	13/80/56/169138056	ODKSFYDXXFIFQN-SCSAIBSYSA-N	1	174.204	AA	-1.338	0	Anodyne	ref	AAAARO	NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-]	in-man endogenous
OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O	ZINC000001532750	28/70/17/351287017	LKDRXBCSQODPBY-KCDKBNATSA-N	0	180.156	AA	-3.22	0	Anodyne	ref	AAAARN	OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O	 
NC(=O)CN1C[C@H](O)CC1=O	ZINC000001536077	15/16/19/169151619	IHLAQQPQKRMGSS-SCSAIBSYSA-N	0	158.157	AA	-1.935	0	Anodyne	ref	AAAARN	NC(=O)CN1C[C@H](O)CC1=O	world
CC(=O)N[C@H](CCC(N)=O)C(=O)O	ZINC000001731762	28/30/92/166283092	KSMRODHGGIIXDV-RXMQYKEDSA-N	-1	188.183	AA	-1.159	0	Anodyne	ref	AAAARM	CC(=O)N[C@H](CCC(N)=O)C(=O)[O-]	in-man endogenous
N=C(N)NCCC[C@H](N)C(N)=O	ZINC000001737947	13/77/73/169137773	ULEBESPCVWBNIF-BYPYZUCNSA-N	1	173.22	AA	-1.938	3	Anodyne	high	AAAAHO	NC(=[NH2+])NCCC[C@H](N)C(N)=O	in-vivo
N=C(N)NCCC[C@H](N)C(N)=O	ZINC000001737947	13/77/70/169137770	ULEBESPCVWBNIF-BYPYZUCNSA-N	2	173.22	AA	-1.938	0	Anodyne	ref	AAAARP	NC(=[NH2+])NCCC[C@H]([NH3+])C(N)=O	in-vivo
O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1	ZINC000001764753	16/20/42/171162042	AAWZDTNXLSGCEK-LNVDRNJUSA-N	-1	192.167	AA	-2.321	0	Anodyne	ref	AAAARM	O=C([O-])C1(O)C[C@@H](O)C(O)[C@H](O)C1	in-vitro biogenic
NC(=O)N[C@H]1NC(=O)NC1=O	ZINC000001843029	15/94/60/169159460	POJWUDADGALRAB-SFOWXEAESA-N	-1	158.117	AA	-2.18	1	Anodyne	mid	AAAAMM	NC(=O)N[C@H]1NC(=O)[N-]C1=O	in-man endogenous
NC(=O)N[C@H]1NC(=O)NC1=O	ZINC000001843029	15/94/58/169159458	POJWUDADGALRAB-SFOWXEAESA-N	0	158.117	AA	-2.18	0	Anodyne	ref	AAAARN	NC(=O)N[C@H]1NC(=O)NC1=O	in-man endogenous
NC(=O)N[C@@H]1NC(=O)NC1=O	ZINC000001843030	15/77/69/169157769	POJWUDADGALRAB-PVQJCKRUSA-N	-1	158.117	AA	-2.18	1	Anodyne	mid	AAAAMM	NC(=O)N[C@@H]1NC(=O)[N-]C1=O	in-man endogenous
NC(=O)N[C@@H]1NC(=O)NC1=O	ZINC000001843030	15/77/67/169157767	POJWUDADGALRAB-PVQJCKRUSA-N	0	158.117	AA	-2.18	0	Anodyne	ref	AAAARN	NC(=O)N[C@@H]1NC(=O)NC1=O	in-man endogenous
O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12	ZINC000001849548	00/25/97/171002597	YWXYYJSYQOXTPL-SLPGGIOYSA-N	0	191.139	AA	-1.278	0	Anodyne	ref	AAAARN	O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12	fda
N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000001995163	26/41/98/169264198	FZHXIRIBWMQPQF-DPYQTVNSSA-N	1	179.172	AA	-3.412	1	Mild	mid	AAEAMO	[NH3+][C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	 
N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000001995163	26/41/97/169264197	FZHXIRIBWMQPQF-DPYQTVNSSA-N	0	179.172	AA	-3.412	0	Mild	ref	AAEARN	N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	 
CC(=O)N[C@@H](CCC(N)=O)C(=O)O	ZINC000002019886	27/74/93/166277493	KSMRODHGGIIXDV-YFKPBYRVSA-N	-1	188.183	AA	-1.159	0	Anodyne	ref	AAAARM	CC(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	world endogenous
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000002020259	01/13/78/168011378	MBBZMMPHUWSWHV-BDVNFPICSA-N	1	195.215	AA	-3.358	0	Anodyne	ref	AAAARO	C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	world
OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O	ZINC000002036858	30/21/73/351302173	LKDRXBCSQODPBY-AZGQCCRYSA-N	0	180.156	AA	-3.22	0	Anodyne	ref	AAAARN	OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O	in-vitro
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	ZINC000002038606	96/83/88/342968388	PNNNRSAQSRJVSB-BXKVDMCESA-N	0	164.157	AA	-2.351	0	Mild	ref	AAEARN	C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	in-vivo
O=c1nc2[nH]c(=O)[nH]c2c(O)[nH]1	ZINC000002041003	00/41/54/171004154	LEHOTFFKMJEONL-UHFFFAOYSA-N	-1	168.112	AA	-1.355	1	Anodyne	mid	AAAAMM	O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1	world endogenous
O=c1nc2[nH]c(=O)[nH]c2c(O)[nH]1	ZINC000002041003	00/41/53/171004153	LEHOTFFKMJEONL-UHFFFAOYSA-N	0	168.112	AA	-1.355	0	Anodyne	ref	AAAARN	O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1	world endogenous
O=C1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000002041200	21/34/04/171213404	PHOQVHQSTUBQQK-LECHCGJUSA-N	0	178.14	AA	-3.013	0	Anodyne	ref	AAAARN	O=C1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	in-vitro
N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	ZINC000002047457	28/17/95/169281795	MSWZFWKMSRAUBD-QBFJYBIGSA-N	0	179.172	AA	-3.255	3	Anodyne	high	AAAAHN	N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	in-vitro
N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	ZINC000002047457	28/17/91/169281791	MSWZFWKMSRAUBD-QBFJYBIGSA-N	1	179.172	AA	-3.255	0	Anodyne	ref	AAAARO	[NH3+][C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O	in-vitro
NC(=O)N[C@H](CCC(=O)O)C(=O)O	ZINC000002093008	41/17/91/574411791	LCQLHJZYVOQKHU-GSVOUGTGSA-N	-2	190.155	AA	-1.027	0	Anodyne	ref	AAAARL	NC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	in-vitro endogenous
NC(=O)NCCC[C@@H](N)C(=O)O	ZINC000002166829	15/85/11/169158511	RHGKLRLOHDJJDR-SCSAIBSYSA-N	0	175.188	AA	-1.153	0	Anodyne	ref	AAAARN	NC(=O)NCCC[C@@H]([NH3+])C(=O)[O-]	in-vitro
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000002508224	24/34/40/169243440	FZHXIRIBWMQPQF-SLPGGIOYSA-N	1	179.172	AA	-3.412	1	Mild	mid	AAEAMO	[NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	in-man biogenic
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000002508224	24/34/38/169243438	FZHXIRIBWMQPQF-SLPGGIOYSA-N	0	179.172	AA	-3.412	0	Mild	ref	AAEARN	N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	in-man biogenic
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000002508226	28/67/51/375286751	GZCGUPFRVQAUEE-BGPJRJDNSA-N	0	180.156	AA	-3.379	0	Mild	ref	AAEARN	O=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	in-vivo
O=C[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000002508230	28/67/21/375286721	PYMYPHUHKUWMLA-VAYJURFESA-N	0	150.13	AA	-2.74	0	Mild	ref	AAEARN	O=C[C@H](O)[C@@H](O)[C@@H](O)CO	in-vitro
O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000002539702	00/68/43/171006843	PHOQVHQSTUBQQK-SQOUGZDYSA-N	0	178.14	AA	-3.013	0	Anodyne	ref	AAAARN	O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	fda endogenous
COC(=O)CNC(=O)C(=O)OC	ZINC000002563862	09/17/69/168091769	BNJOZDZCRHCODO-UHFFFAOYSA-N	0	175.14	AA	-1.551	0	Anodyne	ref	AAAARN	COC(=O)CNC(=O)C(=O)OC	in-vitro
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000002575046	14/40/72/527144072	GZCGUPFRVQAUEE-OMMKOOBNSA-N	0	180.156	AA	-3.379	0	Mild	ref	AAEARN	O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	in-vivo
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000002597049	43/69/45/169436945	WQZGKKKJIJFFOK-FPRJBGLDSA-N	0	180.156	AA	-3.221	0	Anodyne	ref	AAAARN	OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	in-man endogenous
O=C1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000003581241	01/98/81/204019881	PHOQVHQSTUBQQK-KKQCNMDGSA-N	0	178.14	AA	-3.013	0	Anodyne	ref	AAAARN	O=C1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	in-vitro
O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003606295	31/81/48/351318148	SRBFZHDQGSBBOR-MBMOQRBOSA-N	0	150.13	AA	-2.582	0	Anodyne	ref	AAAARN	O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	in-vitro
CNC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000003644703	01/14/03/168011403	MBBZMMPHUWSWHV-VZFHVOOUSA-N	1	195.215	AA	-3.358	0	Anodyne	ref	AAAARO	C[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	in-vitro
N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000003650207	26/35/80/169263580	FZHXIRIBWMQPQF-VANKVMQKSA-N	1	179.172	AA	-3.412	1	Mild	mid	AAEAMO	[NH3+][C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	 
N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000003650207	26/35/78/169263578	FZHXIRIBWMQPQF-VANKVMQKSA-N	0	179.172	AA	-3.412	0	Mild	ref	AAEARN	N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	 
NC(=O)CN1C[C@@H](O)CC1=O	ZINC000003792328	15/14/64/169151464	IHLAQQPQKRMGSS-BYPYZUCNSA-N	0	158.157	AA	-1.935	0	Anodyne	ref	AAAARN	NC(=O)CN1C[C@@H](O)CC1=O	world
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003794714	32/11/50/351321150	LXBIFEVIBLOUGU-JGWLITMVSA-N	0	163.173	AA	-2.967	3	Anodyne	high	AAAAHN	OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	world endogenous
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003794714	32/11/46/351321146	LXBIFEVIBLOUGU-JGWLITMVSA-N	1	163.173	AA	-2.967	0	Anodyne	ref	AAAARO	OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O	world endogenous
NCCS(=O)(=O)O	ZINC000003809490	19/20/06/169192006	XOAAWQZATWQOTB-UHFFFAOYSA-N	0	125.149	AA	-1.167	0	Anodyne	ref	AAAARN	[NH3+]CCS(=O)(=O)[O-]	fda endogenous
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003830679	43/70/39/169437039	WQZGKKKJIJFFOK-RWOPYEJCSA-N	0	180.156	AA	-3.221	0	Anodyne	ref	AAAARN	OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	in-man endogenous
N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000003830887	26/11/48/169261148	MSWZFWKMSRAUBD-FPRJBGLDSA-N	0	179.172	AA	-3.255	3	Anodyne	high	AAAAHN	N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	in-vitro
N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000003830887	26/11/46/169261146	MSWZFWKMSRAUBD-FPRJBGLDSA-N	1	179.172	AA	-3.255	0	Anodyne	ref	AAAARO	[NH3+][C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	in-vitro
N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003830889	26/08/49/169260849	MSWZFWKMSRAUBD-AIECOIEWSA-N	0	179.172	AA	-3.255	3	Anodyne	high	AAAAHN	N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	in-vitro metabolite
N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003830889	26/08/48/169260848	MSWZFWKMSRAUBD-AIECOIEWSA-N	1	179.172	AA	-3.255	0	Anodyne	ref	AAAARO	[NH3+][C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	in-vitro metabolite
CNC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000003831028	01/02/80/168010280	MBBZMMPHUWSWHV-BNHYGAARSA-N	1	195.215	AA	-3.358	0	Anodyne	ref	AAAARO	C[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	in-vitro
O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O	ZINC000003860202	32/15/82/351321582	SRBFZHDQGSBBOR-KLVWXMOXSA-N	0	150.13	AA	-2.582	0	Anodyne	ref	AAAARN	O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O	in-man endogenous
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003860468	28/13/92/169281392	MSWZFWKMSRAUBD-QZABAPFNSA-N	0	179.172	AA	-3.255	3	Anodyne	high	AAAAHN	N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	world endogenous
N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003860468	28/13/90/169281390	MSWZFWKMSRAUBD-QZABAPFNSA-N	1	179.172	AA	-3.255	0	Anodyne	ref	AAAARO	[NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	world endogenous
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003860469	28/13/87/169281387	MSWZFWKMSRAUBD-UKFBFLRUSA-N	0	179.172	AA	-3.255	3	Anodyne	high	AAAAHN	N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	world endogenous
N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003860469	28/13/86/169281386	MSWZFWKMSRAUBD-UKFBFLRUSA-N	1	179.172	AA	-3.255	0	Anodyne	ref	AAAARO	[NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	world endogenous
N[C@H](Cn1ccc(=O)c(O)c1)C(=O)O	ZINC000003860633	27/01/35/169270135	WZNJWVWKTVETCG-RXMQYKEDSA-N	-1	198.178	AA	-1.034	3	Anodyne	high	AAAAHM	N[C@H](Cn1ccc(=O)c(O)c1)C(=O)[O-]	in-vitro
N[C@H](Cn1ccc(=O)c(O)c1)C(=O)O	ZINC000003860633	27/01/34/169270134	WZNJWVWKTVETCG-RXMQYKEDSA-N	0	198.178	AA	-1.034	0	Anodyne	ref	AAAARN	[NH3+][C@H](Cn1ccc(=O)c(O)c1)C(=O)[O-]	in-vitro
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1	ZINC000003860720	33/62/27/169336227	JXOHGGNKMLTUBP-HSUXUTPPSA-N	-1	174.152	AA	-1.516	0	Anodyne	ref	AAAARM	O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1	in-man endogenous
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003860903	32/17/95/351321795	WQZGKKKJIJFFOK-PQMKYFCFSA-N	0	180.156	AA	-3.221	0	Anodyne	ref	AAAARN	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	in-man endogenous
OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000003861095	32/17/35/351321735	LKDRXBCSQODPBY-ARQDHWQXSA-N	0	180.156	AA	-3.22	0	Anodyne	ref	AAAARN	OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	in-vitro
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003861213	32/16/16/351321616	WQZGKKKJIJFFOK-DVKNGEFBSA-N	0	180.156	AA	-3.221	0	Anodyne	ref	AAAARN	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	world endogenous
C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	ZINC000003861280	32/18/09/351321809	SHZGCJCMOBCMKK-HGVZOGFYSA-N	0	164.157	AA	-2.194	0	Anodyne	ref	AAAARN	C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	in-man endogenous
C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	ZINC000003861281	32/18/98/351321898	SHZGCJCMOBCMKK-YJRYQGEOSA-N	0	164.157	AA	-2.194	0	Anodyne	ref	AAAARN	C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	in-man endogenous
O[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	ZINC000003861573	32/15/36/351321536	SRBFZHDQGSBBOR-STGXQOJASA-N	0	150.13	AA	-2.582	0	Anodyne	ref	AAAARN	O[C@H]1OC[C@@H](O)[C@H](O)[C@@H]1O	in-vitro metabolite
N[C@@H](COP(=O)(O)O)C(=O)O	ZINC000003869280	24/53/64/169245364	BZQFBWGGLXLEPQ-REOHCLBHSA-N	-1	185.072	AA	-1.492	2	Anodyne	low	AAAALM	[NH3+][C@@H](CO[P@](=O)([O-])O)C(=O)[O-]	world endogenous
N[C@@H](COP(=O)(O)O)C(=O)O	ZINC000003869280	24/53/63/169245363	BZQFBWGGLXLEPQ-REOHCLBHSA-N	-1	185.072	AA	-1.492	2	Anodyne	low	AAAALM	[NH3+][C@@H](CO[P@@](=O)([O-])O)C(=O)[O-]	world endogenous
N[C@@H](COP(=O)(O)O)C(=O)O	ZINC000003869280	24/53/62/169245362	BZQFBWGGLXLEPQ-REOHCLBHSA-N	-2	185.072	AA	-1.492	0	Anodyne	ref	AAAARL	[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)[O-]	world endogenous
N[C@H](COP(=O)(O)O)C(=O)O	ZINC000003869281	26/77/17/169267717	BZQFBWGGLXLEPQ-UWTATZPHSA-N	-1	185.072	AA	-1.492	2	Anodyne	low	AAAALM	[NH3+][C@H](CO[P@](=O)([O-])O)C(=O)[O-]	in-man endogenous
N[C@H](COP(=O)(O)O)C(=O)O	ZINC000003869281	26/77/15/169267715	BZQFBWGGLXLEPQ-UWTATZPHSA-N	-1	185.072	AA	-1.492	2	Anodyne	low	AAAALM	[NH3+][C@H](CO[P@@](=O)([O-])O)C(=O)[O-]	in-man endogenous
N[C@H](COP(=O)(O)O)C(=O)O	ZINC000003869281	26/77/14/169267714	BZQFBWGGLXLEPQ-UWTATZPHSA-N	-2	185.072	AA	-1.492	0	Anodyne	ref	AAAARL	[NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-]	in-man endogenous
O=C(O)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003869800	35/05/03/169350503	AEMOLEFTQBMNLQ-URDJKYRMSA-N	-1	194.139	AA	-3.129	0	Anodyne	ref	AAAARM	O=C([O-])[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	in-vitro
O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000003869937	01/01/87/171010187	PHOQVHQSTUBQQK-STGXQOJASA-N	0	178.14	AA	-3.013	0	Anodyne	ref	AAAARN	O=C1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	in-vitro