Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1	ZINC000001730395	23/70/06/374237006	LTFMZDNNPPEQNG-KVQBGUIXSA-N	-1	347.224	EA	-1.541	2	Anodyne	low	EAAALM	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O2)c(=O)[nH]1	in-man endogenous
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1	ZINC000001730395	23/69/98/374236998	LTFMZDNNPPEQNG-KVQBGUIXSA-N	-1	347.224	EA	-1.541	2	Anodyne	low	EAAALM	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)[nH]1	in-man endogenous
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1	ZINC000001730395	23/69/87/374236987	LTFMZDNNPPEQNG-KVQBGUIXSA-N	-2	347.224	EA	-1.541	0	Anodyne	ref	EAAARL	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	in-man endogenous
CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O	ZINC000003778476	07/45/38/210074538	JKRODHBGNBKZLE-YUMQZZPRSA-N	0	335.382	EA	-1.728	0	Mild	ref	EAEARN	CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	ZINC000003860156	07/99/50/210079950	UDMBCSSLTHHNCD-KQYNXXCUSA-N	-2	347.224	EA	-1.863	0	Anodyne	ref	EAAARL	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	world endogenous
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O	ZINC000003861741	08/03/52/210080352	QDFHPFSBQFLLSW-KQYNXXCUSA-N	-2	347.224	EA	-1.863	0	Anodyne	ref	EAAARL	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	in-man endogenous
N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O	ZINC000003872731	08/25/82/210082582	HYHSBSXUHZOYLX-WDSKDSINSA-N	-1	336.326	EA	-1.721	0	Anodyne	ref	EAAARM	[NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]	in-man endogenous
N[C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O	ZINC000003872732	22/59/13/375225913	HYHSBSXUHZOYLX-NTSWFWBYSA-N	-1	336.326	EA	-1.721	0	Anodyne	ref	EAABRM	[NH3+][C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]	in-vitro
CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	ZINC000003918138	06/14/79/277061479	ARAIBEBZBOPLMB-UFGQHTETSA-N	0	332.313	EA	-3.576	0	Anodyne	ref	EAAARN	CC(=O)N[C@@H]1[C@@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO	fda
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1	ZINC000004095501	23/99/04/374239904	ZOOGRGPOEVQQDX-UUOKFMHZSA-N	-1	345.208	EA	-1.524	0	Anodyne	ref	EAAARM	Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1	in-man endogenous
O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000004095589	23/90/28/374239028	RWHOZGRAXYWRNX-VFUOTHLCSA-N	-4	340.114	EA	-2.987	0	Anodyne	ref	EAAARL	O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O	in-man endogenous
O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1OP(=O)(O)O	ZINC000004096301	24/07/80/374240780	MCKAJXMRULSUKI-UZAAGFTCSA-N	-4	340.114	EA	-3.601	0	Anodyne	ref	EAAARL	O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1OP(=O)([O-])[O-]	in-vitro metabolite
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	ZINC000004228242	14/88/29/210148829	GRSZFWQUAKGDAV-KQYNXXCUSA-N	-3	348.208	EA	-2.152	3	Anodyne	high	EAAAHL	O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	in-man endogenous
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	ZINC000004228242	14/88/26/210148826	GRSZFWQUAKGDAV-KQYNXXCUSA-N	-1	348.208	EA	-2.152	2	Anodyne	low	EAAALM	O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	in-man endogenous
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	ZINC000004228242	14/88/21/210148821	GRSZFWQUAKGDAV-KQYNXXCUSA-N	-1	348.208	EA	-2.152	2	Anodyne	low	EAAALM	O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	in-man endogenous
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	ZINC000004228242	14/88/17/210148817	GRSZFWQUAKGDAV-KQYNXXCUSA-N	-2	348.208	EA	-2.152	0	Anodyne	ref	EAAARL	O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	in-man endogenous
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	ZINC000004228273	14/79/69/210147969	DAYLJWODMCOQEW-TURQNECASA-O	0	335.229	EA	-2.198	2	Anodyne	low	EAAALN	NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c1	in-man endogenous
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	ZINC000004228273	14/79/67/210147967	DAYLJWODMCOQEW-TURQNECASA-O	0	335.229	EA	-2.198	2	Anodyne	low	EAAALN	NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c1	in-man endogenous
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1	ZINC000004228273	14/79/63/210147963	DAYLJWODMCOQEW-TURQNECASA-O	-1	335.229	EA	-2.198	0	Anodyne	ref	EAAARM	NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1	in-man endogenous
O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	ZINC000004523259	24/16/11/374241611	XPYBSIWDXQFNMH-UYFOZJQFSA-N	-4	340.114	EA	-3.143	0	Anodyne	ref	EAAARL	O=C(COP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	in-vitro metabolite
C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000004674533	37/74/59/206377459	VDCRFBBZFHHYGT-IOSLPCCCSA-N	-1	339.308	EA	-2.734	1	Mild	mid	EAEAMM	C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[n-]c(=O)c21	in-man
C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000004674533	37/74/55/206377455	VDCRFBBZFHHYGT-IOSLPCCCSA-N	0	339.308	EA	-2.734	0	Mild	ref	EAEARN	C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	in-man
CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000005167486	36/76/46/374367646	OMRLTNCLYHKQCK-RGDJUOJXSA-N	0	342.304	EA	-1.083	0	Bother	ref	EABARN	CC(=O)N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@H](O)[C@@H]1O	in-vitro
NOCC(=O)NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	ZINC000005192440	20/13/28/560201328	KYHUBFIOWQTECH-LAEOZQHASA-N	0	331.398	EA	-1.25	0	Reactive	ref	EAGARN	NOCC(=O)NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	in-vitro
COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000013514036	56/91/64/211569164	JYFOSWJYZIVJPO-YGEZULPYSA-N	-1	330.289	EA	-1.428	0	Anodyne	ref	EAAARM	COc1cc(C(=O)[O-])ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	in-vitro
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1	ZINC000013516753	25/62/79/374256279	KNTREFQOVSMROS-QPPQHZFASA-N	-1	343.179	EA	-1.172	2	Anodyne	low	EAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)C2(F)F)c(=O)n1	in-vitro
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1	ZINC000013516753	25/62/72/374256272	KNTREFQOVSMROS-QPPQHZFASA-N	-1	343.179	EA	-1.172	2	Anodyne	low	EAAALM	Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)C2(F)F)c(=O)n1	in-vitro
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1	ZINC000013516753	25/62/57/374256257	KNTREFQOVSMROS-QPPQHZFASA-N	-2	343.179	EA	-1.172	0	Anodyne	ref	EAAARL	Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)C2(F)F)c(=O)n1	in-vitro
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(=O)(O)O	ZINC000013536447	95/56/50/374955650	MCKAJXMRULSUKI-FTYOSCRSSA-N	-4	340.114	EA	-3.601	0	Anodyne	ref	EAAARL	O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	in-vitro
C/N=C(\NC)NCCCNCCCNCCCN/C(=N/C)NC	ZINC000034893196	61/91/32/374619132	UECHIPVWNJCQJH-UHFFFAOYSA-N	3	328.509	EA	-1.074	1	Mild	mid	EAEAMP	CNC(NCCCNCCC[NH2+]CCCNC(NC)=[NH+]C)=[NH+]C	in-vivo
C/N=C(\NC)NCCCNCCCNCCCN/C(=N/C)NC	ZINC000034893196	61/91/06/374619106	UECHIPVWNJCQJH-UHFFFAOYSA-N	4	328.509	EA	-1.074	0	Mild	ref	EAEARP	CNC(NCCC[NH2+]CCC[NH2+]CCCNC(NC)=[NH+]C)=[NH+]C	in-vivo
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	ZINC000053006806	83/60/51/290836051	UNFWWIHTNXNPBV-WXKVUWSESA-N	2	332.353	EA	-2.926	2	Anodyne	low	EAAALP	C[NH2+][C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	world
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	ZINC000053006806	83/60/40/290836040	UNFWWIHTNXNPBV-WXKVUWSESA-N	1	332.353	EA	-2.926	0	Anodyne	ref	EAAARO	CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12	world
O=[N+]([O-])c1ccc(N[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2nonc12	ZINC000071746296	34/63/46/374346346	GVEBOQDOPLERMC-YKWXUGINSA-N	0	342.264	EA	-1.657	0	Bother	ref	EABBRN	O=[N+]([O-])c1ccc(N[C@@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)c2nonc12	in-vitro
O=[N+]([O-])c1ccc(N[C@@H]2[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nonc12	ZINC000071746297	34/59/92/374345992	GVEBOQDOPLERMC-CZDOKNLBSA-N	0	342.264	EA	-1.657	0	Bother	ref	EABBRN	O=[N+]([O-])c1ccc(N[C@@H]2[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]2O)c2nonc12	in-vitro
O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)c2nonc12	ZINC000071746298	80/16/67/215801667	GVEBOQDOPLERMC-YCRWKWEJSA-N	0	342.264	EA	-1.657	0	Bother	ref	EABBRN	O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O[C@H]2O)c2nonc12	in-vitro
O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@H]2O)c2nonc12	ZINC000071746299	34/63/97/374346397	GVEBOQDOPLERMC-JYKCKQTKSA-N	0	342.264	EA	-1.657	0	Bother	ref	EABBRN	O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)[C@H](O)[C@H](CO)O[C@H]2O)c2nonc12	in-vitro
O=P(O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O	ZINC000100016166	34/63/27/374346327	PELZSPZCXGTUMR-RTPHHQFDSA-N	-4	340.114	EA	-3.601	0	Anodyne	ref	EAAARL	O=P([O-])([O-])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]1O	in-man endogenous
O=P(O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H]1O	ZINC000100016173	73/58/80/374735880	PUVHMWJJTITUGO-SLWYWOEDSA-N	-4	340.114	EA	-3.601	0	Anodyne	ref	EAAARL	O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](OP(=O)([O-])[O-])[C@@H]1O	in-vitro
O=P(O)(O)O[C@@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O	ZINC000100016181	34/56/08/374345608	PUVHMWJJTITUGO-FICORBCRSA-N	-4	340.114	EA	-3.601	0	Anodyne	ref	EAAARL	O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O	in-man endogenous
O=P(O)(O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H]1O	ZINC000100017679	73/63/48/374736348	PUVHMWJJTITUGO-PTQMNWPWSA-N	-4	340.114	EA	-3.601	0	Anodyne	ref	EAAARL	O=P([O-])([O-])O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@H]1O	in-vitro
O=[N+]([O-])c1ccc(N[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)c2nonc12	ZINC000143472913	25/24/69/375252469	GVEBOQDOPLERMC-LTVFLDSHSA-N	0	342.264	EA	-1.657	0	Bother	ref	EABBRN	O=[N+]([O-])c1ccc(N[C@@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O)c2nonc12	in-vitro
O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O)c2nonc12	ZINC000143989349	95/28/85/374952885	GVEBOQDOPLERMC-FXFBJLSPSA-N	0	342.264	EA	-1.657	0	Bother	ref	EABBRN	O=[N+]([O-])c1ccc(N[C@H]2[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O)c2nonc12	in-vitro
O=C(CNc1ccc([N+](=O)[O-])c2nonc12)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000299817270	20/20/52/375202052	PYUWRKIMILVYHE-GGZOMVNGSA-N	0	342.264	EA	-1.813	0	Bother	ref	EABARN	O=C(CNc1ccc([N+](=O)[O-])c2nonc12)[C@@H](O)[C@H](O)[C@H](O)CO	in-vitro
C[C@H](N)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000585662374	02/32/09/415023209	XIHQRUBFTICMDA-GBCPJWSZSA-N	0	327.333	EA	-1.153	0	Anodyne	ref	EAABRN	C[C@H]([NH3+])Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	in-vitro
C[C@@H](N)Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000585662376	86/74/07/414867407	XIHQRUBFTICMDA-USYLQRRISA-N	0	327.333	EA	-1.153	0	Anodyne	ref	EAABRN	C[C@@H]([NH3+])Cc1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1	in-vitro
O=[N+]([O-])c1ccc(NC[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c2nonc12	ZINC000601032759	55/76/61/374557661	UJAABKCROLDHKO-CAXGQTPXSA-N	0	342.264	EA	-1.657	0	Bother	ref	EABBRN	O=[N+]([O-])c1ccc(NC[C@@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c2nonc12	in-vitro
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