N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	ZINC000000001673	12/67/77/560126777	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	0	305.205	DD	1.925	0	Reactive	ref	DDGARN	[NH3+][C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)[O-]	fda biogenic
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	ZINC000000003742	61/53/56/406615356	OGJPXUAPXNRGGI-UHFFFAOYSA-N	-1	319.336	DD	1.268	3	Anodyne	high	DDAAHM	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	world
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	ZINC000000003742	61/53/42/406615342	OGJPXUAPXNRGGI-UHFFFAOYSA-N	0	319.336	DD	1.268	0	Anodyne	ref	DDAARN	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	world
Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN1CCCC1	ZINC000000017349	66/65/55/274666555	WPTFOEGLXOPQJT-UHFFFAOYSA-N	0	304.306	DD	1.029	1	Bother	mid	DDBAMN	Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN1CCCC1	in-vitro
Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN1CCCC1	ZINC000000017349	66/65/54/274666554	WPTFOEGLXOPQJT-UHFFFAOYSA-N	1	304.306	DD	1.029	0	Bother	ref	DDBARO	Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1C[NH+]1CCCC1	in-vitro
Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN1CCCCC1	ZINC000000023258	25/92/20/280259220	SUKSAXBKZZSCRI-UHFFFAOYSA-N	0	318.333	DD	1.419	1	Bother	mid	DDBAMN	Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN1CCCCC1	in-vitro
Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN1CCCCC1	ZINC000000023258	25/92/15/280259215	SUKSAXBKZZSCRI-UHFFFAOYSA-N	1	318.333	DD	1.419	0	Bother	ref	DDBARO	Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1C[NH+]1CCCCC1	in-vitro
O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1	ZINC000000156389	62/51/79/406625179	RLKHFSNWQCZBDC-UHFFFAOYSA-N	0	315.347	DD	1.951	0	Anodyne	ref	DDAARN	O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1	 
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1	ZINC000002002226	90/54/04/180905404	YKGYIDJEEQRWQH-UHFFFAOYSA-N	1	321.377	DD	1.812	0	Anodyne	ref	DDAARO	CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=[NH2+])cc1	investigational
COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2	ZINC000002379524	39/36/04/277393604	MJKADKZSYQWGLL-UHFFFAOYSA-N	0	311.341	DD	1.711	0	Clean	ref	DDCARN	COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2	in-vitro
O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	ZINC000002568036	69/05/44/406690544	OZOMQRBLCMDCEG-VIZOYTHASA-N	-1	314.257	DD	1.74	3	Mild	high	DDEAHM	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1	fda
O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	ZINC000002568036	69/05/38/406690538	OZOMQRBLCMDCEG-VIZOYTHASA-N	0	314.257	DD	1.74	0	Mild	ref	DDEARN	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	fda
COC(=O)c1cc(I)cc(C(=O)OC)c1	ZINC000002571860	68/94/79/406689479	DIAONVDUSXRXCE-UHFFFAOYSA-N	0	320.082	DD	1.864	0	Anodyne	ref	DDAARN	COC(=O)c1cc(I)cc(C(=O)OC)c1	 
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	ZINC000003818808	04/69/63/181046963	UJLAWZDWDVHWOW-YPMHNXCESA-N	1	312.377	DD	1.545	1	Mild	mid	DDEAMO	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1[nH+]cnc2[nH]ccc12	fda
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	ZINC000003818808	04/69/61/181046961	UJLAWZDWDVHWOW-YPMHNXCESA-N	0	312.377	DD	1.545	0	Mild	ref	DDEARN	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	fda
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000003874317	72/11/80/406721180	IKMDFBPHZNJCSN-UHFFFAOYSA-N	-1	318.237	DD	1.694	0	Clean	ref	DDCARM	O=C1C=C([O-])C=C2OC(c3cc(O)c(O)c(O)c3)C(=O)C(O)=C12	in-man aggregator metabolite
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12	ZINC000003881558	05/24/38/181052438	YXOLAZRVSSWPPT-UHFFFAOYSA-N	-1	302.238	DD	1.988	0	Anodyne	ref	DDAARM	O=C1C=C([O-])C=C2OC(c3ccc(O)cc3O)C(=O)C(O)=C12	in-man endogenous
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1	ZINC000003929508	05/80/62/181058062	VSZGPKBBMSAYNT-RRFJBIMHSA-N	1	312.41	DD	1.285	0	Anodyne	ref	DDAARO	CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1	fda
COC(=O)[C@@H](N)Cc1ccc(O)c(I)c1	ZINC000013354686	86/05/51/406860551	MBOJFMMTOKMYMT-QMMMGPOBSA-N	-1	321.114	DD	1.04	3	Anodyne	high	DDAAHM	COC(=O)[C@@H](N)Cc1ccc([O-])c(I)c1	 
COC(=O)[C@@H](N)Cc1ccc(O)c(I)c1	ZINC000013354686	86/05/49/406860549	MBOJFMMTOKMYMT-QMMMGPOBSA-N	1	321.114	DD	1.04	1	Anodyne	mid	DDAAMO	COC(=O)[C@@H]([NH3+])Cc1ccc(O)c(I)c1	 
COC(=O)[C@@H](N)Cc1ccc(O)c(I)c1	ZINC000013354686	86/05/42/406860542	MBOJFMMTOKMYMT-QMMMGPOBSA-N	0	321.114	DD	1.04	0	Anodyne	ref	DDAARN	COC(=O)[C@@H](N)Cc1ccc(O)c(I)c1	 
O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)C1=NCc2ccccc21	ZINC000021981674	30/15/49/182301549	OCOGWGFLDOROLV-HFDVOGEKSA-N	0	324.38	DD	1.727	0	Anodyne	ref	DDABRN	O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)C1=NCc2ccccc21	 
CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(N(C)C)o1	ZINC000021991744	30/23/54/182302354	OSCGDTNTSWVAFL-DHZHZOJOSA-N	0	300.384	DD	1.463	0	Anodyne	ref	DDABRN	CNC(=C[N+](=O)[O-])NCCSCc1ccc(N(C)C)o1	 
CC1=CC(=O)N(Cc2cccc(CN3C(=O)C=C(C)C3=O)c2)C1=O	ZINC000021993063	30/21/05/182302105	MIIBUHIQXLFJFP-UHFFFAOYSA-N	0	324.336	DD	1.317	0	Anodyne	ref	DDABRN	CC1=CC(=O)N(Cc2cccc(CN3C(=O)C=C(C)C3=O)c2)C1=O	 
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1	ZINC000035342787	25/42/73/264254273	JRURYQJSLYLRLN-BJMVGYQFSA-N	0	305.29	DD	1.781	2	Reactive	low	DDGALN	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1	fda
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1	ZINC000035342787	25/42/71/264254271	JRURYQJSLYLRLN-BJMVGYQFSA-N	-1	305.29	DD	1.781	0	Reactive	ref	DDGARM	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1	fda
COc1ccc(I)c(OC)c1CCN	ZINC000040442542	06/75/36/183067536	GPFFWBVUXLGYHG-UHFFFAOYSA-N	1	307.131	DD	1.81	0	Anodyne	ref	DDABRO	COc1ccc(I)c(OC)c1CC[NH3+]	 
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000100018343	30/69/92/407306992	CXQWRCVTCMQVQX-LSDHHAIUSA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCAMM	O=C1c2c(O)cc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	investigational biogenic
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000100018343	30/69/90/407306990	CXQWRCVTCMQVQX-LSDHHAIUSA-N	0	304.254	DD	1.186	0	Clean	ref	DDCARN	O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	investigational biogenic
COC(=O)C1=C(O)c2sc(Cl)cc2S(=O)(=O)N1C	ZINC000100018977	92/66/20/290926620	HITUAYIBHWKKFU-UHFFFAOYSA-N	-1	309.752	DD	1.435	0	Anodyne	ref	DDAARM	COC(=O)C1=C([O-])c2sc(Cl)cc2S(=O)(=O)N1C	in-vitro
CN1C[C@@H]2C[C@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000100102461	30/71/09/407307109	MHNNVDILNTUWNS-XYYAHUGASA-N	0	313.405	DD	1.069	3	Anodyne	high	DDAAHN	CN1C[C@@H]2C[C@H](NC(=O)c3[nH]nc4ccccc34)C[C@H](C1)N2C	in-man
CN1C[C@@H]2C[C@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000100102461	30/71/08/407307108	MHNNVDILNTUWNS-XYYAHUGASA-N	1	313.405	DD	1.069	2	Anodyne	low	DDAALO	CN1[C@H]2C[C@H](NC(=O)c3n[nH]c4ccccc34)C[C@@H]1C[N@@H+](C)C2	in-man
CN1C[C@@H]2C[C@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000100102461	30/71/07/407307107	MHNNVDILNTUWNS-XYYAHUGASA-N	1	313.405	DD	1.069	2	Anodyne	low	DDAALO	CN1[C@H]2C[C@H](NC(=O)c3n[nH]c4ccccc34)C[C@@H]1C[N@H+](C)C2	in-man
CN1C[C@@H]2C[C@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000100102461	30/71/05/407307105	MHNNVDILNTUWNS-XYYAHUGASA-N	1	313.405	DD	1.069	1	Anodyne	mid	DDAAMO	CN1C[C@@H]2C[C@H](NC(=O)c3[nH]nc4ccccc34)C[C@H](C1)[N@H+]2C	in-man
CN1C[C@@H]2C[C@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000100102461	30/71/04/407307104	MHNNVDILNTUWNS-XYYAHUGASA-N	1	313.405	DD	1.069	1	Anodyne	mid	DDAAMO	CN1C[C@@H]2C[C@H](NC(=O)c3[nH]nc4ccccc34)C[C@H](C1)[N@@H+]2C	in-man
CN1C[C@@H]2C[C@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000100102461	30/71/03/407307103	MHNNVDILNTUWNS-XYYAHUGASA-N	1	313.405	DD	1.069	1	Anodyne	mid	DDAAMO	CN1[C@H]2C[C@H](NC(=O)c3[nH]nc4ccccc34)C[C@@H]1C[N@@H+](C)C2	in-man
CN1C[C@@H]2C[C@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000100102461	30/71/00/407307100	MHNNVDILNTUWNS-XYYAHUGASA-N	1	313.405	DD	1.069	0	Anodyne	ref	DDAARO	CN1[C@H]2C[C@H](NC(=O)c3[nH]nc4ccccc34)C[C@@H]1C[N@H+](C)C2	in-man
CCCOC(=O)c1cc2c(c(OC)n1)COC(=O)[C@]2(O)CC	ZINC000114220697	97/93/81/353979381	NDUQMXKGMAGJAZ-HNNXBMFYSA-N	0	309.318	DD	1.311	0	Anodyne	ref	DDABRN	CCCOC(=O)c1cc2c(c(OC)n1)COC(=O)[C@]2(O)CC	 
CN1C[C@@H]2C[C@@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000255987491	47/81/87/407478187	MHNNVDILNTUWNS-CLLJXQQHSA-N	0	313.405	DD	1.069	3	Anodyne	high	DDABHN	CN1C[C@@H]2C[C@@H](NC(=O)c3[nH]nc4ccccc34)C[C@H](C1)N2C	 
CN1C[C@@H]2C[C@@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000255987491	47/81/80/407478180	MHNNVDILNTUWNS-CLLJXQQHSA-N	0	313.405	DD	1.069	2	Anodyne	low	DDABLN	CN1[C@H]2C[C@@H](NC(=O)c3n[nH]c4ccccc34)C[C@@H]1C[N@@H+](C)C2	 
CN1C[C@@H]2C[C@@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000255987491	47/81/75/407478175	MHNNVDILNTUWNS-CLLJXQQHSA-N	1	313.405	DD	1.069	2	Anodyne	low	DDABLO	CN1[C@H]2C[C@@H](NC(=O)c3n[nH]c4ccccc34)C[C@@H]1C[N@H+](C)C2	 
CN1C[C@@H]2C[C@@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000255987491	47/81/70/407478170	MHNNVDILNTUWNS-CLLJXQQHSA-N	1	313.405	DD	1.069	1	Anodyne	mid	DDABMO	CN1C[C@@H]2C[C@@H](NC(=O)c3[nH]nc4ccccc34)C[C@H](C1)[N@H+]2C	 
CN1C[C@@H]2C[C@@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000255987491	47/81/64/407478164	MHNNVDILNTUWNS-CLLJXQQHSA-N	1	313.405	DD	1.069	1	Anodyne	mid	DDABMO	CN1C[C@@H]2C[C@@H](NC(=O)c3[nH]nc4ccccc34)C[C@H](C1)[N@@H+]2C	 
CN1C[C@@H]2C[C@@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000255987491	47/81/56/407478156	MHNNVDILNTUWNS-CLLJXQQHSA-N	1	313.405	DD	1.069	1	Anodyne	mid	DDABMO	CN1[C@H]2C[C@@H](NC(=O)c3[nH]nc4ccccc34)C[C@@H]1C[N@@H+](C)C2	 
CN1C[C@@H]2C[C@@H](NC(=O)c3n[nH]c4ccccc34)C[C@H](C1)N2C	ZINC000255987491	47/81/40/407478140	MHNNVDILNTUWNS-CLLJXQQHSA-N	1	313.405	DD	1.069	0	Anodyne	ref	DDABRO	CN1[C@H]2C[C@@H](NC(=O)c3[nH]nc4ccccc34)C[C@@H]1C[N@H+](C)C2