Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1	ZINC000000001505	50/29/82/169502982	IRSCQMHQWWYFCW-UHFFFAOYSA-N	0	255.234	CA	-1.971	0	Anodyne	ref	CAAARN	Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1	fda
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O	ZINC000000003837	75/10/22/372751022	HWXIGFIVGWUZAO-UHFFFAOYSA-N	0	266.257	CA	-1.193	0	Anodyne	ref	CAAARN	Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O	world
Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O	ZINC000000057146	69/42/57/373694257	KSCFJBIXMNOVSH-LURJTMIESA-N	0	254.246	CA	-2.213	0	Anodyne	ref	CAAARN	Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O	fda
Cn1c(=O)c2c(ncn2C[C@@H](O)CO)n(C)c1=O	ZINC000000057147	69/38/58/373693858	KSCFJBIXMNOVSH-ZCFIWIBFSA-N	0	254.246	CA	-2.213	0	Anodyne	ref	CAAARN	Cn1c(=O)c2c(ncn2C[C@@H](O)CO)n(C)c1=O	fda
Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)O)C(=O)N2	ZINC000000109277	89/93/25/302899325	COPXXGSWRBNVHM-BYPYZUCNSA-N	-1	253.214	CA	-1.406	0	Anodyne	ref	CAAARM	Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)[O-])C(=O)N2	 
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000001550030	71/26/61/169712661	NYHBQMYGNKIUIF-UUOKFMHZSA-N	0	283.244	CA	-2.687	0	Anodyne	ref	CAAARN	Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	in-man endogenous
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000002169830	76/01/81/372760181	OIRDTQYFTABQOQ-KQYNXXCUSA-N	0	267.245	CA	-1.98	0	Anodyne	ref	CAAARN	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	fda endogenous
O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O	ZINC000003803652	76/64/00/372766400	XRASPMIURGNCCH-UHFFFAOYSA-N	-4	272.09	CA	-1.115	3	Anodyne	high	CAAAHL	O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]	fda
OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000003847505	76/66/44/372766644	NGFMICBWJRZIBI-UJPOAAIJSA-N	0	286.28	CA	-1.642	0	Anodyne	ref	CAAARN	OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	in-man metabolite
O=C(O)[C@@H]1CC(=O)N(CCN2C[C@H](C(=O)O)CC2=O)C1	ZINC000003881579	91/93/42/169919342	OGLQPNPPUWVJFV-HTQZYQBOSA-N	-2	284.268	CA	-1.147	0	Anodyne	ref	CAAARL	O=C([O-])[C@@H]1CC(=O)N(CCN2C[C@H](C(=O)[O-])CC2=O)C1	 
OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000003881790	76/82/37/372768237	PUQSUZTXKPLAPR-UJPOAAIJSA-N	0	286.28	CA	-1.642	0	Anodyne	ref	CAAARN	OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	in-vitro biogenic
O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1	ZINC000003882035	76/87/69/372768769	VGONTNSXDCQUGY-FSDSQADBSA-N	-1	252.23	CA	-1.24	3	Anodyne	high	CAAAHM	O=c1[n-]cnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1	in-vitro
O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1	ZINC000003882035	76/87/58/372768758	VGONTNSXDCQUGY-FSDSQADBSA-N	0	252.23	CA	-1.24	0	Anodyne	ref	CAAARN	O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)O1	in-vitro
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O	ZINC000004899446	03/79/37/170037937	NOOJLZTTWSNHOX-UWVGGRQHSA-N	1	284.36	CA	-1.129	0	Anodyne	ref	CAAARO	CC(C)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)NCC(N)=O	in-man endogenous
COC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	ZINC000005387377	09/34/62/170093462	SEVAXQQXPYEWBN-UHFFFAOYSA-N	0	266.257	CA	-1.003	0	Anodyne	ref	CAAARN	COC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	 
CS(=O)(=O)N1CCN(C(=O)CCC(=O)O)CC1	ZINC000006741282	23/73/49/170237349	LBAFRNDKPKEPRE-UHFFFAOYSA-N	-1	264.303	CA	-1.045	0	Anodyne	ref	CAAARM	CS(=O)(=O)N1CCN(C(=O)CCC(=O)[O-])CC1	 
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000008855117	35/73/20/170357320	UGQMRVRMYYASKQ-KQYNXXCUSA-N	-1	268.229	CA	-2.269	3	Anodyne	high	CAAAHM	O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	fda endogenous
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000008855117	35/73/18/170357318	UGQMRVRMYYASKQ-KQYNXXCUSA-N	0	268.229	CA	-2.269	0	Anodyne	ref	CAAARN	O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	fda endogenous
NCCS(=O)(=O)N1CCN(c2ncccn2)CC1	ZINC000011755728	78/70/73/372787073	LBPJWEFPLQGVDV-UHFFFAOYSA-N	0	271.346	CA	-1.113	3	Anodyne	high	CAAAHN	NCCS(=O)(=O)N1CCN(c2ncccn2)CC1	 
NCCS(=O)(=O)N1CCN(c2ncccn2)CC1	ZINC000011755728	78/70/52/372787052	LBPJWEFPLQGVDV-UHFFFAOYSA-N	1	271.346	CA	-1.113	0	Anodyne	ref	CAAARO	[NH3+]CCS(=O)(=O)N1CCN(c2ncccn2)CC1	 
O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000012493443	78/85/31/372788531	VGONTNSXDCQUGY-RRKCRQDMSA-N	-1	252.23	CA	-1.24	3	Anodyne	high	CAAAHM	O=c1[n-]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	in-man endogenous
O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000012493443	78/85/22/372788522	VGONTNSXDCQUGY-RRKCRQDMSA-N	0	252.23	CA	-1.24	0	Anodyne	ref	CAAARN	O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	in-man endogenous
Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)O)C(=O)N2	ZINC000018180428	79/76/72/372797672	COPXXGSWRBNVHM-SCSAIBSYSA-N	-1	253.214	CA	-1.406	0	Anodyne	ref	CAAARM	Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)[O-])C(=O)N2	 
COCCn1c2c(c(=O)[nH]c1=O)[C@H](C(=O)O)CC(=O)N2	ZINC000019702664	79/84/82/372798482	UIOIPHFQPYILSZ-RXMQYKEDSA-N	-1	283.24	CA	-1.307	0	Anodyne	ref	CAAARM	COCCn1c2c(c(=O)[nH]c1=O)[C@H](C(=O)[O-])CC(=O)N2	 
COCCn1c2c(c(=O)[nH]c1=O)[C@@H](C(=O)O)CC(=O)N2	ZINC000019702666	79/72/91/372797291	UIOIPHFQPYILSZ-YFKPBYRVSA-N	-1	283.24	CA	-1.307	0	Anodyne	ref	CAAARM	COCCn1c2c(c(=O)[nH]c1=O)[C@@H](C(=O)[O-])CC(=O)N2	 
COC(=O)C[C@@H]1CN=C(N2CCN(C)CC2)NC1=O	ZINC000022126974	35/45/10/171354510	UMWRQYHNNDMSHY-SECBINFHSA-N	2	268.317	CA	-1.101	2	Anodyne	low	CAAALP	COC(=O)C[C@@H]1C[NH+]=C(N2CC[NH+](C)CC2)NC1=O	 
COC(=O)C[C@@H]1CN=C(N2CCN(C)CC2)NC1=O	ZINC000022126974	35/45/09/171354509	UMWRQYHNNDMSHY-SECBINFHSA-N	1	268.317	CA	-1.101	1	Anodyne	mid	CAAAMO	COC(=O)C[C@@H]1CN=C(N2CC[NH+](C)CC2)NC1=O	 
COC(=O)C[C@@H]1CN=C(N2CCN(C)CC2)NC1=O	ZINC000022126974	35/45/07/171354507	UMWRQYHNNDMSHY-SECBINFHSA-N	0	268.317	CA	-1.101	0	Anodyne	ref	CAAARN	COC(=O)C[C@@H]1CN=C(N2CCN(C)CC2)NC1=O	 
COC(=O)C[C@H]1CN=C(N2CCN(C)CC2)NC1=O	ZINC000022126977	35/44/53/171354453	UMWRQYHNNDMSHY-VIFPVBQESA-N	2	268.317	CA	-1.101	2	Anodyne	low	CAAALP	COC(=O)C[C@H]1C[NH+]=C(N2CC[NH+](C)CC2)NC1=O	 
COC(=O)C[C@H]1CN=C(N2CCN(C)CC2)NC1=O	ZINC000022126977	35/44/50/171354450	UMWRQYHNNDMSHY-VIFPVBQESA-N	1	268.317	CA	-1.101	1	Anodyne	mid	CAAAMO	COC(=O)C[C@H]1CN=C(N2CC[NH+](C)CC2)NC1=O	 
COC(=O)C[C@H]1CN=C(N2CCN(C)CC2)NC1=O	ZINC000022126977	35/44/49/171354449	UMWRQYHNNDMSHY-VIFPVBQESA-N	0	268.317	CA	-1.101	0	Anodyne	ref	CAAARN	COC(=O)C[C@H]1CN=C(N2CCN(C)CC2)NC1=O	 
CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000044903981	27/50/14/175275014	WSFYFWFKIDWILT-UHFFFAOYSA-N	-2	268.273	CA	-1.491	3	Anodyne	high	CAAAHL	CN1CCN(Cc2c(C(=O)[O-])[nH]c(=O)[n-]c2=O)CC1	 
CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000044903981	27/50/13/175275013	WSFYFWFKIDWILT-UHFFFAOYSA-N	-1	268.273	CA	-1.491	3	Anodyne	high	CAAAHM	CN1CCN(Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000044903981	27/50/11/175275011	WSFYFWFKIDWILT-UHFFFAOYSA-N	0	268.273	CA	-1.491	1	Anodyne	mid	CAAAMN	CN1CC[NH+](Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000044903981	27/50/09/175275009	WSFYFWFKIDWILT-UHFFFAOYSA-N	0	268.273	CA	-1.491	0	Anodyne	ref	CAAARN	C[NH+]1CCN(Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCC(O)CC1	ZINC000225486499	24/05/64/373240564	VQJDYIORJLLNBK-UHFFFAOYSA-N	0	269.257	CA	-1.282	0	Anodyne	ref	CAAARN	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCC(O)CC1