OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O	ZINC000002169849	04/93/55/258049355	CAGLGYNQQSIUGX-SDBHATRESA-N	0	347.331	EB	-0.357	0	Anodyne	ref	EBAARN	OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O	in-vitro
CCN1CCN(C(=O)N[C@@H](C(=O)O)c2ccc(O)cc2)C(=O)C1=O	ZINC000002569283	29/48/97/285294897	IPARGUVYMOMVNU-LLVKDONJSA-N	-1	335.316	EB	-0.082	0	Anodyne	ref	EBAARM	CCN1CCN(C(=O)N[C@@H](C(=O)[O-])c2ccc(O)cc2)C(=O)C1=O	 
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br	ZINC000003653378	57/97/38/201579738	ODZBBRURCPAEIQ-PIXDULNESA-N	0	333.138	EB	-0.457	0	Anodyne	ref	EBAARN	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C=CBr	in-man aggregator
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O[C@H]2[C@H]1O	ZINC000003873977	08/22/35/210082235	IVOMOUWHDPKRLL-KQYNXXCUSA-N	-1	329.209	EB	-0.817	0	Anodyne	ref	EBAARM	Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	in-man endogenous
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N	ZINC000003981610	27/86/76/282278676	XRQDFNLINLXZLB-CKIKVBCHSA-N	0	328.413	EB	-0.139	0	Anodyne	ref	EBAARN	CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)[O-])C[C@H]1NC(N)=[NH2+]	fda
O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1	ZINC000006569119	91/13/51/375911351	BNXBRFDWSPXODM-BPGGGUHBSA-N	0	347.327	EB	-0.893	0	Anodyne	ref	EBAARN	O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1	 
O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)c1ccccc1	ZINC000012958889	49/31/82/211493182	BNXBRFDWSPXODM-IKVITTDRSA-N	0	347.327	EB	-0.893	0	Anodyne	ref	EBAARN	O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1)c1ccccc1	 
COCCOCCOCCOCCOCCOCCOCCO	ZINC000016052118	97/16/54/201971654	AGWKUHGLWHMYTG-UHFFFAOYSA-N	0	340.413	EB	-0.275	0	Anodyne	ref	EBAARN	COCCOCCOCCOCCOCCOCCOCCO	 
O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	ZINC000019202633	00/17/20/376001720	FCKYPQBAHLOOJQ-NXEZZACHSA-N	-4	346.336	EB	-0.76	3	Anodyne	high	EBAAHL	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	 
O=C(O)CN(CC(=O)O)[C@@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	ZINC000019202633	00/16/99/376001699	FCKYPQBAHLOOJQ-NXEZZACHSA-N	-3	346.336	EB	-0.76	0	Anodyne	ref	EBAARL	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	 
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	ZINC000019202636	06/60/80/304066080	FCKYPQBAHLOOJQ-AOOOYVTPSA-N	-4	346.336	EB	-0.76	3	Anodyne	high	EBAAHL	O=C([O-])CN(CC(=O)[O-])[C@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	 
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	ZINC000019202636	06/60/79/304066079	FCKYPQBAHLOOJQ-AOOOYVTPSA-N	-3	346.336	EB	-0.76	1	Anodyne	mid	EBAAML	O=C([O-])CN(CC(=O)[O-])[C@H]1CCCC[C@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	 
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@H]1N(CC(=O)O)CC(=O)O	ZINC000019202636	06/60/78/304066078	FCKYPQBAHLOOJQ-AOOOYVTPSA-N	-3	346.336	EB	-0.76	0	Anodyne	ref	EBAARL	O=C([O-])CN(CC(=O)[O-])[C@@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	 
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O	ZINC000019798475	07/00/01/212070001	FCKYPQBAHLOOJQ-UWVGGRQHSA-N	-4	346.336	EB	-0.76	3	Anodyne	high	EBAAHL	O=C([O-])CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1N(CC(=O)[O-])CC(=O)[O-]	 
O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)CC(=O)O	ZINC000019798475	06/99/98/212069998	FCKYPQBAHLOOJQ-UWVGGRQHSA-N	-3	346.336	EB	-0.76	0	Anodyne	ref	EBAARL	O=C([O-])CN(CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-]	 
O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1)c1ccccc1	ZINC000022049845	07/75/80/202077580	BNXBRFDWSPXODM-GVUJHPQVSA-N	0	347.327	EB	-0.893	0	Anodyne	ref	EBAARN	O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1)c1ccccc1	in-vitro
O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1)c1ccccc1	ZINC000022049850	27/33/74/212273374	BNXBRFDWSPXODM-CQROYNQRSA-N	0	347.327	EB	-0.893	0	Anodyne	ref	EBAARN	O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1)c1ccccc1	in-vitro
CC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000022066763	07/85/95/202078595	IEOLRPPTIGNUNP-RKQHYHRCSA-N	0	348.304	EB	-0.938	0	Anodyne	ref	EBAARN	CC(=O)OC[C@H]1O[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	in-vitro
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000034008053	05/74/25/376057425	SHBHJRVMGYVXKK-KSTCHIGDSA-N	0	348.304	EB	-0.938	0	Anodyne	ref	EBAARN	CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	 
CC(=O)OC[C@H]1O[C@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000034513670	05/72/35/376057235	IEOLRPPTIGNUNP-RGDJUOJXSA-N	0	348.304	EB	-0.938	0	Anodyne	ref	EBAARN	CC(=O)OC[C@H]1O[C@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	in-vitro
CC(=O)OC[C@H]1O[C@@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000036463400	10/00/22/213100022	LMVYBLMOENOGGK-RKQHYHRCSA-N	0	347.32	EB	-0.972	1	Anodyne	mid	EBAAMN	CC(=O)OC[C@H]1O[C@@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	 
CC(=O)OC[C@H]1O[C@@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000036463400	10/00/19/213100019	LMVYBLMOENOGGK-RKQHYHRCSA-N	1	347.32	EB	-0.972	0	Anodyne	ref	EBAARO	CC(=O)OC[C@H]1O[C@@H]([NH3+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	 
CC(=O)OC[C@H]1O[C@@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000044076119	21/98/64/278219864	LMVYBLMOENOGGK-MBJXGIAVSA-N	0	347.32	EB	-0.972	1	Anodyne	mid	EBAAMN	CC(=O)OC[C@H]1O[C@@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	 
CC(=O)OC[C@H]1O[C@@H](N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000044076119	21/98/63/278219863	LMVYBLMOENOGGK-MBJXGIAVSA-N	1	347.32	EB	-0.972	0	Anodyne	ref	EBAARO	CC(=O)OC[C@H]1O[C@@H]([NH3+])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	 
C[C@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000059530301	18/87/18/376188718	RPJZSXOGLIEASY-AFUHVDPCSA-N	-2	328.379	EB	-0.739	3	Anodyne	high	EBAAHL	C[C@H](Sc1nn[n-]n1)C1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1	 
C[C@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000059530301	18/87/16/376188716	RPJZSXOGLIEASY-AFUHVDPCSA-N	-2	328.379	EB	-0.739	3	Anodyne	high	EBAAHL	C[C@H](Sc1nnn[n-]1)C1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1	 
C[C@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000059530301	18/87/14/376188714	RPJZSXOGLIEASY-AFUHVDPCSA-N	0	328.379	EB	-0.739	2	Anodyne	low	EBAALN	C[C@H](Sc1nn[nH]n1)C1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@@H]2SC1	 
C[C@@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000059530302	18/85/56/376188556	RPJZSXOGLIEASY-KJXONACHSA-N	-2	328.379	EB	-0.739	3	Anodyne	high	EBAAHL	C[C@@H](Sc1nn[n-]n1)C1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1	 
C[C@@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000059530302	18/85/51/376188551	RPJZSXOGLIEASY-KJXONACHSA-N	-2	328.379	EB	-0.739	3	Anodyne	high	EBAAHL	C[C@@H](Sc1nnn[n-]1)C1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1	 
C[C@@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000059530302	18/85/43/376188543	RPJZSXOGLIEASY-KJXONACHSA-N	0	328.379	EB	-0.739	2	Anodyne	low	EBAALN	C[C@@H](Sc1nn[nH]n1)C1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@@H]2SC1	 
C[C@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1	ZINC000059530303	18/86/57/376188657	RPJZSXOGLIEASY-CQOAIJAQSA-N	-2	328.379	EB	-0.739	3	Anodyne	high	EBAAHL	C[C@H](Sc1nn[n-]n1)C1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1	 
C[C@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1	ZINC000059530303	18/86/56/376188656	RPJZSXOGLIEASY-CQOAIJAQSA-N	-2	328.379	EB	-0.739	3	Anodyne	high	EBAAHL	C[C@H](Sc1nnn[n-]1)C1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1	 
C[C@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1	ZINC000059530303	18/86/52/376188652	RPJZSXOGLIEASY-CQOAIJAQSA-N	0	328.379	EB	-0.739	2	Anodyne	low	EBAALN	C[C@H](Sc1nn[nH]n1)C1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@@H]2SC1	 
C[C@@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1	ZINC000059530304	18/82/95/376188295	RPJZSXOGLIEASY-CZVAIAQUSA-N	-2	328.379	EB	-0.739	3	Anodyne	high	EBAAHL	C[C@@H](Sc1nn[n-]n1)C1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1	 
C[C@@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1	ZINC000059530304	18/82/91/376188291	RPJZSXOGLIEASY-CZVAIAQUSA-N	-2	328.379	EB	-0.739	3	Anodyne	high	EBAAHL	C[C@@H](Sc1nnn[n-]1)C1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1	 
C[C@@H](Sc1nnn[nH]1)C1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1	ZINC000059530304	18/82/78/376188278	RPJZSXOGLIEASY-CZVAIAQUSA-N	0	328.379	EB	-0.739	2	Anodyne	low	EBAALN	C[C@@H](Sc1nn[nH]n1)C1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@@H]2SC1	 
N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C=CN4NC=CC=C34)CS[C@H]12	ZINC000066351902	23/23/74/376232374	NDXTUUKQLANBAV-ZWNOBZJWSA-N	0	333.373	EB	-0.47	1	Anodyne	mid	EBAAMN	[NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=C(CN3C=CN4NC=CC=C34)CS[C@H]12	 
N[C@@H]1C(=O)N2C(C(=O)O)=C(CN3C=CN4NC=CC=C34)CS[C@H]12	ZINC000066351902	23/23/62/376232362	NDXTUUKQLANBAV-ZWNOBZJWSA-N	-1	333.373	EB	-0.47	0	Anodyne	ref	EBAARM	N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CN3C=CN4NC=CC=C34)CS[C@H]12