Nc1nc2c(ncn2COCCO)c(=O)[nH]1	ZINC000001530555	50/19/78/346501978	MKUXAQIIEYXACX-UHFFFAOYSA-N	0	225.208	BA	-1.332	0	Anodyne	ref	BAAARN	Nc1nc2c(ncn2COCCO)c(=O)[nH]1	fda
O=S(=O)(O)C[C@@H](O)CN(CCO)CCO	ZINC000001590503	70/46/42/342704642	XCBLFURAFHFFJF-ZETCQYMHSA-N	-1	243.281	BA	-2.478	3	Anodyne	high	BAAAHM	O=S(=O)([O-])C[C@@H](O)CN(CCO)CCO	in-vitro
O=S(=O)(O)C[C@@H](O)CN(CCO)CCO	ZINC000001590503	70/46/39/342704639	XCBLFURAFHFFJF-ZETCQYMHSA-N	0	243.281	BA	-2.478	0	Anodyne	ref	BAAARN	O=S(=O)([O-])C[C@@H](O)C[NH+](CCO)CCO	in-vitro
CC(C)(CO)NC[C@@H](O)CS(=O)(=O)O	ZINC000001590504	30/12/60/259301260	ACERFIHBIWMFOR-ZCFIWIBFSA-N	0	227.282	BA	-1.404	0	Anodyne	ref	BAAARN	CC(C)(CO)[NH2+]C[C@@H](O)CS(=O)(=O)[O-]	in-vitro
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O	ZINC000001847640	24/54/79/187245479	SNEIUMQYRCDYCH-LURJTMIESA-N	0	216.241	BA	-1.161	0	Anodyne	ref	BAAARN	CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	in-man endogenous
CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)N(C)C	ZINC000002024508	38/59/20/172385920	PCYDYHRBODKVEL-PHDIDXHHSA-N	0	204.226	BA	-2.115	0	Anodyne	ref	BAAARN	CN(C)C(=O)[C@H](O)[C@@H](O)C(=O)N(C)C	in-vitro
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000002077807	71/58/70/342715870	MBLBDJOUHNCFQT-LXGUWJNJSA-N	0	221.209	BA	-3.235	0	Mild	ref	BAEARN	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	world biogenic
O=S(=O)(O)C[C@@H](O)CN1CCOCC1	ZINC000002149410	71/62/58/342716258	NUFBIAUZAMHTSP-ZETCQYMHSA-N	0	225.266	BA	-1.433	2	Anodyne	low	BAAALN	O=S(=O)([O-])C[C@@H](O)C[NH+]1CCOCC1	in-vitro
O=S(=O)(O)C[C@@H](O)CN1CCOCC1	ZINC000002149410	71/62/55/342716255	NUFBIAUZAMHTSP-ZETCQYMHSA-N	-1	225.266	BA	-1.433	0	Anodyne	ref	BAAARM	O=S(=O)([O-])C[C@@H](O)CN1CCOCC1	in-vitro
O=S(=O)(O)C[C@H](O)CN1CCOCC1	ZINC000002149411	71/63/29/342716329	NUFBIAUZAMHTSP-SSDOTTSWSA-N	0	225.266	BA	-1.433	2	Anodyne	low	BAAALN	O=S(=O)([O-])C[C@H](O)C[NH+]1CCOCC1	in-vitro
O=S(=O)(O)C[C@H](O)CN1CCOCC1	ZINC000002149411	71/63/28/342716328	NUFBIAUZAMHTSP-SSDOTTSWSA-N	-1	225.266	BA	-1.433	0	Anodyne	ref	BAAARM	O=S(=O)([O-])C[C@H](O)CN1CCOCC1	in-vitro
CC(C)(CO)NC[C@H](O)CS(=O)(=O)O	ZINC000002168582	95/38/40/383953840	ACERFIHBIWMFOR-LURJTMIESA-N	0	227.282	BA	-1.404	0	Anodyne	ref	BAAARN	CC(C)(CO)[NH2+]C[C@H](O)CS(=O)(=O)[O-]	in-vitro
N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	ZINC000002384936	71/94/57/342719457	LYCVKHSJGDMDLM-LURJTMIESA-N	-1	212.209	BA	-1.52	3	Anodyne	high	BAAAHM	N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	in-man endogenous
N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	ZINC000002384936	71/94/55/342719455	LYCVKHSJGDMDLM-LURJTMIESA-N	-1	212.209	BA	-1.52	3	Anodyne	high	BAAAHM	N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	in-man endogenous
N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	ZINC000002384936	71/94/54/342719454	LYCVKHSJGDMDLM-LURJTMIESA-N	-1	212.209	BA	-1.52	2	Anodyne	low	BAAALM	[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-]	in-man endogenous
N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	ZINC000002384936	71/94/52/342719452	LYCVKHSJGDMDLM-LURJTMIESA-N	1	212.209	BA	-1.52	1	Anodyne	mid	BAAAMO	[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-]	in-man endogenous
N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)O	ZINC000002384936	71/94/50/342719450	LYCVKHSJGDMDLM-LURJTMIESA-N	0	212.209	BA	-1.52	0	Anodyne	ref	BAAARN	[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]	in-man endogenous
NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003801919	41/20/10/574412010	OGSPWJRAVKPPFI-UHFFFAOYSA-N	-3	249.096	BA	-1.273	3	Anodyne	high	BAAAHL	[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	fda endogenous
NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003801919	41/20/07/574412007	OGSPWJRAVKPPFI-UHFFFAOYSA-N	-1	249.096	BA	-1.273	2	Anodyne	low	BAAALM	[NH3+]CCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	fda endogenous
NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003801919	41/20/06/574412006	OGSPWJRAVKPPFI-UHFFFAOYSA-N	-1	249.096	BA	-1.273	2	Anodyne	low	BAAALM	[NH3+]CCCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	fda endogenous
CN(CC(=O)O)/C(N)=N/P(=O)(O)O	ZINC000003869774	41/20/70/574412070	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	-2	211.114	BA	-1.59	0	Mild	ref	BAEARL	CN(CC(=O)[O-])C(N)=[NH+]P(=O)([O-])[O-]	world endogenous
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000004228290	27/69/20/188276920	OVRNDRQMDRJTHS-OZRXBMAMSA-N	0	221.209	BA	-3.078	0	Anodyne	ref	BAAARN	CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	in-man endogenous
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000004261913	33/53/67/167335367	BPHPUYQFMNQIOC-NXRLNHOXSA-N	0	238.305	BA	-1.072	0	Anodyne	ref	BAAARN	CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	biogenic in-vivo
O=S(=O)(O)C[C@H](O)CN(CCO)CCO	ZINC000004262454	74/56/67/342745667	XCBLFURAFHFFJF-SSDOTTSWSA-N	-1	243.281	BA	-2.478	3	Anodyne	high	BAAAHM	O=S(=O)([O-])C[C@H](O)CN(CCO)CCO	in-vitro
O=S(=O)(O)C[C@H](O)CN(CCO)CCO	ZINC000004262454	74/56/66/342745666	XCBLFURAFHFFJF-SSDOTTSWSA-N	0	243.281	BA	-2.478	0	Anodyne	ref	BAAARN	O=S(=O)([O-])C[C@H](O)C[NH+](CCO)CCO	in-vitro
N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12	ZINC000005187731	42/09/50/358420950	BQIMPGFMMOZASS-CLZZGJSISA-N	0	230.245	BA	-1.44	1	Anodyne	mid	BAAAMN	[NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12	in-vitro
N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12	ZINC000005187731	42/09/36/358420936	BQIMPGFMMOZASS-CLZZGJSISA-N	-1	230.245	BA	-1.44	0	Anodyne	ref	BAAARM	N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CO)CS[C@H]12	in-vitro
Nc1nc(N)c(N)c(OS(=O)(=O)O)n1	ZINC000005425214	76/39/76/342763976	DJUGBKWOBAOTFA-UHFFFAOYSA-N	0	221.198	BA	-1.595	2	Anodyne	low	BAAALN	Nc1nc(OS(=O)(=O)[O-])c(N)c(N)[nH+]1	in-vitro
Nc1nc(N)c(N)c(OS(=O)(=O)O)n1	ZINC000005425214	76/39/75/342763975	DJUGBKWOBAOTFA-UHFFFAOYSA-N	-1	221.198	BA	-1.595	0	Anodyne	ref	BAAARM	Nc1nc(N)c(N)c(OS(=O)(=O)[O-])n1	in-vitro
O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	ZINC000005783661	18/38/60/363183860	DSLZVSRJTYRBFB-LLEIAEIESA-N	-2	210.138	BA	-3.401	0	Anodyne	ref	BAAARL	O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	in-man endogenous
C[C@@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O1	ZINC000006031663	14/39/35/384143935	VZPBLPQAMPVTFO-ORBTUSEBSA-N	0	206.194	BA	-1.813	0	Anodyne	ref	BAAARN	C[C@@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O1	 
C[C@@H]1OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O1	ZINC000006031665	48/35/32/176483532	VZPBLPQAMPVTFO-ACQOQSQZSA-N	0	206.194	BA	-1.813	0	Anodyne	ref	BAAARN	C[C@@H]1OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O1	 
C[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O1	ZINC000006066809	41/00/55/177410055	VZPBLPQAMPVTFO-GUHFPMLUSA-N	0	206.194	BA	-1.813	0	Anodyne	ref	BAAARN	C[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O1	 
C[C@H]1OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O1	ZINC000006066810	14/30/13/384143013	VZPBLPQAMPVTFO-UFHHHNHISA-N	0	206.194	BA	-1.813	0	Anodyne	ref	BAAARN	C[C@H]1OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O1	 
O=c1ccn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]1	ZINC000006091554	00/51/68/183005168	QOXJRLADYHZRGC-SHYZEUOFSA-N	0	228.204	BA	-1.823	0	Anodyne	ref	BAAARN	O=c1ccn([C@@H]2O[C@H](CO)C[C@H]2O)c(=O)[nH]1	in-vitro
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c(=O)n1	ZINC000006524890	33/69/68/357336968	PKOBNLOZXOHYOP-XVFCMESISA-N	0	245.21	BA	-1.586	0	Anodyne	ref	BAABRN	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)c(=O)n1	 
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	ZINC000012359024	50/43/18/182504318	DSLZVSRJTYRBFB-DUHBMQHGSA-N	-2	210.138	BA	-3.401	0	Anodyne	ref	BAAARL	O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	in-man endogenous
C[C@@H](O)[C@@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	ZINC000014420733	33/88/43/357338843	LNXRKRFGNHXANN-AWFVSMACSA-N	0	237.219	BA	-1.29	0	Anodyne	ref	BAABRN	C[C@@H](O)[C@@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	in-man endogenous
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1	ZINC000017174165	00/55/28/183005528	UIYWFOZZIZEEKJ-PXBUCIJWSA-N	0	246.194	BA	-1.875	0	Anodyne	ref	BAAARN	O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]1	investigational
C[C@H](O)[C@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	ZINC000017860887	01/42/00/177014200	LNXRKRFGNHXANN-DZSWIPIPSA-N	0	237.219	BA	-1.29	0	Anodyne	ref	BAAARN	C[C@H](O)[C@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	in-man endogenous
C[C@@H](O)[C@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	ZINC000017994680	85/82/39/525858239	LNXRKRFGNHXANN-CVYQJGLWSA-N	0	237.219	BA	-1.29	0	Anodyne	ref	BAABRN	C[C@@H](O)[C@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	in-man endogenous
C[C@H](O)[C@@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	ZINC000018036401	83/28/11/525832811	LNXRKRFGNHXANN-BBIVZNJYSA-N	0	237.219	BA	-1.29	0	Anodyne	ref	BAABRN	C[C@H](O)[C@@H](O)c1cnc2c(=O)[nH]c(N)nc2n1	in-man endogenous
OCCN1CN(CCO)CN(CCO)C1	ZINC000019319196	07/63/70/183076370	HUHGPYXAVBJSJV-UHFFFAOYSA-N	0	219.285	BA	-2.245	0	Anodyne	ref	BAAARN	OCCN1CN(CCO)CN(CCO)C1	in-vitro
NCCNCCNCCNCCNCCN	ZINC000022465713	39/64/19/181396419	LSHROXHEILXKHM-UHFFFAOYSA-N	4	232.376	BA	-2.738	2	Anodyne	low	BAAALP	[NH3+]CCNCC[NH2+]CCNCC[NH2+]CC[NH3+]	 
NCCNCCNCCNCCNCCN	ZINC000022465713	39/64/16/181396416	LSHROXHEILXKHM-UHFFFAOYSA-N	3	232.376	BA	-2.738	0	Anodyne	ref	BAAARP	[NH3+]CCNCCNCC[NH2+]CCNCC[NH3+]	 
CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000033358926	25/23/06/343252306	CHAHFVCHPSPXOE-HNEXDWKRSA-N	0	224.278	BA	-1.461	0	Anodyne	ref	BAAARN	CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	in-vitro
NC(=O)CNC(=O)CN1C[C@@H](O)CC1=O	ZINC000038276557	23/40/87/181234087	GJOHDELICCIKOS-YFKPBYRVSA-N	0	215.209	BA	-2.819	0	Anodyne	ref	BAABRN	NC(=O)CNC(=O)CN1C[C@@H](O)CC1=O	 
NC(=O)CNC(=O)CN1C[C@H](O)CC1=O	ZINC000038276558	23/40/91/181234091	GJOHDELICCIKOS-RXMQYKEDSA-N	0	215.209	BA	-2.819	0	Anodyne	ref	BAABRN	NC(=O)CNC(=O)CN1C[C@H](O)CC1=O	 
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	ZINC000100019188	45/84/51/187458451	FLOSMHQXBMRNHR-QPJJXVBHSA-N	0	236.278	BA	-1.424	0	Anodyne	ref	BAAARN	CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	world
O=C1N[C@H]2C[C@@](CO)(O1)[C@H](O)[C@H](O)[C@@H]2O	ZINC000247800811	82/24/56/182822456	FTAQFNFNHWVZOF-IBEJWBKKSA-N	0	219.193	BA	-2.688	0	Anodyne	ref	BAAARN	O=C1N[C@H]2C[C@@](CO)(O1)[C@H](O)[C@H](O)[C@@H]2O	 
O=C1N[C@H]2C[C@@](CO)(O1)[C@H](O)[C@@H](O)[C@H]2O	ZINC000247800812	81/70/47/384817047	FTAQFNFNHWVZOF-WBPSRJQOSA-N	0	219.193	BA	-2.688	0	Anodyne	ref	BAAARN	O=C1N[C@H]2C[C@@](CO)(O1)[C@H](O)[C@@H](O)[C@H]2O	 
O=C1N[C@H]2C[C@@](CO)(O1)[C@H](O)[C@H](O)[C@H]2O	ZINC000247800813	81/67/71/384816771	FTAQFNFNHWVZOF-ZNOPXVRYSA-N	0	219.193	BA	-2.688	0	Anodyne	ref	BAAARN	O=C1N[C@H]2C[C@@](CO)(O1)[C@H](O)[C@H](O)[C@H]2O	 
O=C1N[C@H]2C[C@@](CO)(O1)[C@H](O)[C@@H](O)[C@@H]2O	ZINC000247800814	81/73/86/384817386	FTAQFNFNHWVZOF-ZWGHOWJVSA-N	0	219.193	BA	-2.688	0	Anodyne	ref	BAAARN	O=C1N[C@H]2C[C@@](CO)(O1)[C@H](O)[C@@H](O)[C@@H]2O