O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1/C=C/Br	ZINC000000001043	53/82/43/378538243	ODZBBRURCPAEIQ-DGHOEIHTSA-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	 
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	ZINC000000409216	26/36/01/296263601	QVCMHGGNRFRMAD-FKHLYAMYSA-N	0	325.361	EB	-0.393	3	Anodyne	high	EBAAHN	C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	in-man endogenous
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	ZINC000000409216	26/36/00/296263600	QVCMHGGNRFRMAD-FKHLYAMYSA-N	1	325.361	EB	-0.393	1	Anodyne	mid	EBAAMO	C[C@@H]1C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	in-man endogenous
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	ZINC000000409216	26/35/99/296263599	QVCMHGGNRFRMAD-FKHLYAMYSA-N	1	325.361	EB	-0.393	0	Anodyne	ref	EBAARO	C[C@@H]1C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	in-man endogenous
N=C(N)Nc1nc(CSCCC(=N)NS(N)(=O)=O)cs1	ZINC000001530636	87/69/34/375876934	XUFQPHANEAPEMJ-UHFFFAOYSA-N	0	337.456	EB	-0.158	1	Anodyne	mid	EBAAMN	N=C(N)Nc1nc(CSCCC(=N)NS(N)(=O)=O)cs1	fda aggregator
N=C(N)Nc1nc(CSCCC(=N)NS(N)(=O)=O)cs1	ZINC000001530636	87/69/24/375876924	XUFQPHANEAPEMJ-UHFFFAOYSA-N	1	337.456	EB	-0.158	0	Anodyne	ref	EBAARO	N=C(CCSCc1csc(NC(N)=[NH2+])n1)NS(N)(=O)=O	fda aggregator
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	ZINC000001544157	87/68/89/375876889	OCSMOTCMPXTDND-OUAUKWLOSA-N	-1	331.413	EB	-0.208	3	Mild	high	EBEAHM	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)N[O-])C(C)(C)C	world
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	ZINC000001544157	87/68/77/375876877	OCSMOTCMPXTDND-OUAUKWLOSA-N	0	331.413	EB	-0.208	0	Mild	ref	EBEARN	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	world
Cn1c(=O)cnn(CCCCN2CCN(c3ncccn3)CC2)c1=O	ZINC000002003628	87/82/12/375878212	NMYAHEULKSYAPP-UHFFFAOYSA-N	0	345.407	EB	-0.666	1	Anodyne	mid	EBAAMN	Cn1c(=O)cnn(CCCCN2CCN(c3ncccn3)CC2)c1=O	in-man
Cn1c(=O)cnn(CCCCN2CCN(c3ncccn3)CC2)c1=O	ZINC000002003628	87/81/97/375878197	NMYAHEULKSYAPP-UHFFFAOYSA-N	1	345.407	EB	-0.666	0	Anodyne	ref	EBAARO	Cn1c(=O)cnn(CCCC[NH+]2CCN(c3ncccn3)CC2)c1=O	in-man
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
CC1(C)O[C@@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]3[C@@H]2O1	ZINC000003831559	07/83/59/210078359	KJADKKWYZYXHBB-MFYTUXHUSA-N	0	339.366	EB	-0.395	0	Anodyne	ref	EBAARN	CC1(C)O[C@@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]3[C@@H]2O1	in-vitro
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1/C=C/Br	ZINC000003872402	08/15/73/210081573	ODZBBRURCPAEIQ-CXYVBZRVSA-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	 
N#Cc1c(N(CC(=O)O)CC(=O)O)sc(C(=O)O)c1CC(=O)O	ZINC000003924950	09/39/13/210093913	DJSXNILVACEBLP-UHFFFAOYSA-N	-4	342.285	EB	-0.079	0	Mild	ref	EBEARL	N#Cc1c(N(CC(=O)[O-])CC(=O)[O-])sc(C(=O)[O-])c1CC(=O)[O-]	world
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
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](N=C(N)N)C[C@H](C(=O)O)[C@@H]1O	ZINC000006655356	96/76/15/381967615	XRQDFNLINLXZLB-PPCPHDFISA-N	0	328.413	EB	-0.349	0	Mild	ref	EBEARN	CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](NC(N)=[NH2+])C[C@H](C(=O)[O-])[C@@H]1O	world
NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12	ZINC000008585017	94/99/02/418949902	UQNAFPHGVPVTAL-UHFFFAOYSA-N	0	336.285	EB	-0.075	0	Bother	ref	EBBARN	NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12	in-vitro
CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@@]231	ZINC000008679998	97/95/24/210979524	MOLPUWBMSBJXER-YDGSQGCISA-N	0	326.301	EB	-0.744	0	Anodyne	ref	EBAARN	CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@@]231	in-vitro
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br	ZINC000012503434	39/28/99/211392899	ODZBBRURCPAEIQ-RNVICZODSA-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-vivo
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23	ZINC000013783460	19/06/22/287190622	QVCMHGGNRFRMAD-KDDSUGKUSA-N	0	325.361	EB	-0.393	3	Anodyne	high	EBAAHN	C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23	in-man endogenous
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23	ZINC000013783460	19/06/20/287190620	QVCMHGGNRFRMAD-KDDSUGKUSA-N	1	325.361	EB	-0.393	1	Anodyne	mid	EBAAMO	C[C@@H]1C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23	in-man endogenous
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23	ZINC000013783460	19/06/17/287190617	QVCMHGGNRFRMAD-KDDSUGKUSA-N	1	325.361	EB	-0.393	0	Anodyne	ref	EBAARO	C[C@@H]1C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@@H]23	in-man endogenous
CC1(C)O[C@@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000013783493	41/73/55/281417355	KJADKKWYZYXHBB-KZFFXBSXSA-N	0	339.366	EB	-0.395	0	Anodyne	ref	EBAARN	CC1(C)O[C@@H]2CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	in-vitro
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1/C=C/Br	ZINC000026647807	14/65/91/202146591	ODZBBRURCPAEIQ-FINDFIAGSA-N	0	333.138	EB	-0.457	0	Anodyne	ref	EBABRN	O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1C=CBr	 
CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@]3(COS(N)(=O)=O)OC[C@H]2O1	ZINC000043574047	03/40/19/376034019	KJADKKWYZYXHBB-JDVQERKKSA-N	0	339.366	EB	-0.395	0	Anodyne	ref	EBAARN	CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@@]3(COS(N)(=O)=O)OC[C@H]2O1	 
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	ZINC000053195720	16/89/62/214168962	QVCMHGGNRFRMAD-XFGHUUIASA-N	0	325.361	EB	-0.393	3	Anodyne	high	EBAAHN	C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	in-vitro biogenic
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	ZINC000053195720	16/89/58/214168958	QVCMHGGNRFRMAD-XFGHUUIASA-N	1	325.361	EB	-0.393	1	Anodyne	mid	EBAAMO	C[C@H]1C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	in-vitro biogenic
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	ZINC000053195720	16/89/56/214168956	QVCMHGGNRFRMAD-XFGHUUIASA-N	1	325.361	EB	-0.393	0	Anodyne	ref	EBAARO	C[C@H]1C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	in-vitro biogenic
CC1(C)O[C@H]2[C@@H](CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]23)O1	ZINC000056863626	66/36/87/379663687	KJADKKWYZYXHBB-JXVAYASWSA-N	0	339.366	EB	-0.395	0	Anodyne	ref	EBAARN	CC1(C)O[C@H]2[C@@H](CO[C@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]23)O1	 
CCC(CC)[C@H](NC(C)=O)[C@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N	ZINC000059085003	61/97/47/521619747	XRQDFNLINLXZLB-FPYNETTCSA-N	0	328.413	EB	-0.349	0	Mild	ref	EBEARN	CCC(CC)[C@H](NC(C)=O)[C@H]1[C@H](O)[C@@H](C(=O)[O-])C[C@H]1NC(N)=[NH2+]	world
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@@H]23	ZINC000090662319	26/37/66/296263766	QVCMHGGNRFRMAD-BRVNSFEWSA-N	0	325.361	EB	-0.393	3	Anodyne	high	EBABHN	C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@@H]23	in-man endogenous
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@@H]23	ZINC000090662319	26/37/63/296263763	QVCMHGGNRFRMAD-BRVNSFEWSA-N	1	325.361	EB	-0.393	1	Anodyne	mid	EBABMO	C[C@@H]1C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@@H]23	in-man endogenous
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@@H]23	ZINC000090662319	26/37/57/296263757	QVCMHGGNRFRMAD-BRVNSFEWSA-N	1	325.361	EB	-0.393	0	Anodyne	ref	EBABRO	C[C@@H]1C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@@H]23	in-man endogenous
CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000095616603	88/89/10/381888910	KJADKKWYZYXHBB-XBWDGYHZSA-N	0	339.366	EB	-0.395	0	Anodyne	ref	EBAARN	CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1	fda
CN1C(=O)CNN(CCCCN2CCN(c3ncccn3)CC2)C1=O	ZINC000206209011	94/86/55/375948655	JSDUEAIHFWVTOX-UHFFFAOYSA-N	0	347.423	EB	-0.223	1	Anodyne	mid	EBAAMN	CN1C(=O)CNN(CCCCN2CCN(c3ncccn3)CC2)C1=O	 
CN1C(=O)CNN(CCCCN2CCN(c3ncccn3)CC2)C1=O	ZINC000206209011	94/86/28/375948628	JSDUEAIHFWVTOX-UHFFFAOYSA-N	1	347.423	EB	-0.223	0	Anodyne	ref	EBAARO	CN1C(=O)CNN(CCCC[NH+]2CCN(c3ncccn3)CC2)C1=O	 
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23	ZINC000253634967	26/38/02/296263802	QVCMHGGNRFRMAD-DXUMZHCMSA-N	0	325.361	EB	-0.393	3	Anodyne	high	EBABHN	C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23	in-man endogenous
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23	ZINC000253634967	26/38/00/296263800	QVCMHGGNRFRMAD-DXUMZHCMSA-N	1	325.361	EB	-0.393	1	Anodyne	mid	EBABMO	C[C@@H]1C(=O)O[C@@H]2CC[N@H+]3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23	in-man endogenous
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23	ZINC000253634967	26/37/99/296263799	QVCMHGGNRFRMAD-DXUMZHCMSA-N	1	325.361	EB	-0.393	0	Anodyne	ref	EBABRO	C[C@@H]1C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@](C)(O)[C@@]1(C)O)[C@H]23	in-man endogenous
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](NC(=N)N)C[C@@H](C(=O)O)[C@@H]1O	ZINC000253952094	27/85/93/282278593	XRQDFNLINLXZLB-BNDIWNMDSA-N	0	328.413	EB	-0.139	0	Anodyne	ref	EBABRN	CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](NC(N)=[NH2+])C[C@@H](C(=O)[O-])[C@@H]1O	 
CCC(CC)[C@H](NC(C)=O)[C@H]1[C@H](O)[C@H](C(=O)O)C[C@H]1NC(=N)N	ZINC000253952096	27/86/11/282278611	XRQDFNLINLXZLB-NAWOPXAZSA-N	0	328.413	EB	-0.139	0	Anodyne	ref	EBABRN	CCC(CC)[C@H](NC(C)=O)[C@H]1[C@H](O)[C@H](C(=O)[O-])C[C@H]1NC(N)=[NH2+]