O=C(O)c1ccccc1	ZINC000000001011	92/38/34/342923834	WPYMKLBDIGXBTP-UHFFFAOYSA-N	-1	122.123	AD	1.385	0	Anodyne	ref	ADAARM	O=C([O-])c1ccccc1	fda endogenous
CC(C)C[C@H](CN)CC(=O)O	ZINC000000005152	49/41/58/166494158	AYXYPKUFHZROOJ-ZETCQYMHSA-N	0	159.229	AD	1.082	0	Anodyne	ref	ADAARN	CC(C)C[C@H](C[NH3+])CC(=O)[O-]	fda
ONC1CCCCC1	ZINC000000006564	26/84/98/351268498	GUQRKZPMVLRXLT-UHFFFAOYSA-N	0	115.176	AD	1.298	0	Anodyne	ref	ADAARN	ONC1CCCCC1	 
CC(C)(C)C(=O)O	ZINC000000007993	34/63/95/166346395	IUGYQRQAERSCNH-UHFFFAOYSA-N	-1	102.133	AD	1.117	0	Anodyne	ref	ADAARM	CC(C)(C)C(=O)[O-]	in-man endogenous
Oc1cccc2cccnc12	ZINC000000008492	26/79/40/351267940	MCJGNVYPOGVAJF-UHFFFAOYSA-N	0	145.161	AD	1.94	0	Anodyne	ref	ADAARN	Oc1cccc2cccnc12	fda metabolite
COc1ccccc1N1CCNCC1	ZINC000000012687	07/23/28/537072328	VNZLQLYBRIOLFZ-UHFFFAOYSA-N	0	192.262	AD	1.105	3	Anodyne	high	ADAAHN	COc1ccccc1N1CCNCC1	in-vivo
COc1ccccc1N1CCNCC1	ZINC000000012687	07/23/18/537072318	VNZLQLYBRIOLFZ-UHFFFAOYSA-N	1	192.262	AD	1.105	0	Anodyne	ref	ADAARO	COc1ccccc1N1CC[NH2+]CC1	in-vivo
Clc1ccccc1N1CCNCC1	ZINC000000015872	17/76/12/132177612	PWZDJIUQHUGFRJ-UHFFFAOYSA-N	0	196.681	AD	1.75	3	Anodyne	high	ADAAHN	Clc1ccccc1N1CCNCC1	in-vivo
Clc1ccccc1N1CCNCC1	ZINC000000015872	17/76/08/132177608	PWZDJIUQHUGFRJ-UHFFFAOYSA-N	0	196.681	AD	1.75	0	Anodyne	ref	ADAARN	Clc1ccccc1N1CC[NH2+]CC1	in-vivo
CC(=O)c1ccc(O)cc1O	ZINC000000038028	32/43/47/166324347	SULYEHHGGXARJS-UHFFFAOYSA-N	-1	152.149	AD	1.3	1	Anodyne	mid	ADAAMM	CC(=O)c1ccc([O-])cc1O	in-man endogenous
CC(=O)c1ccc(O)cc1O	ZINC000000038028	32/43/40/166324340	SULYEHHGGXARJS-UHFFFAOYSA-N	0	152.149	AD	1.3	0	Anodyne	ref	ADAARN	CC(=O)c1ccc(O)cc1O	in-man endogenous
CCOC(=O)c1[nH]c(C)cc1C	ZINC000000038817	36/65/38/167366538	IZSBSZYFPYIJDI-UHFFFAOYSA-N	0	167.208	AD	1.808	0	Anodyne	ref	ADAARN	CCOC(=O)c1[nH]c(C)cc1C	 
O=C(O)/C=C/C(=O)c1ccccc1	ZINC000000039041	33/46/24/169334624	PLPDHGOODMBBGN-VOTSOKGWSA-N	-1	176.171	AD	1.51	0	Mild	ref	ADEARM	O=C([O-])/C=C/C(=O)c1ccccc1	 
COC(=O)c1scnc1C	ZINC000000039512	13/90/84/168139084	RRCLLMUIJYXSGZ-UHFFFAOYSA-N	0	157.194	AD	1.238	0	Anodyne	ref	ADAARN	COC(=O)c1scnc1C	 
N#Cc1ncc(Br)cn1	ZINC000000053986	92/49/15/342924915	VPQICCOHFSGBMA-UHFFFAOYSA-N	0	183.996	AD	1.111	0	Mild	ref	ADEARN	N#Cc1ncc(Br)cn1	 
CN(C)c1ccc(N)cc1	ZINC000000056911	92/55/37/342925537	BZORFPDSXLZWJF-UHFFFAOYSA-N	1	136.198	AD	1.335	2	Clean	low	ADCALO	C[NH+](C)c1ccc(N)cc1	in-vitro metabolite
CN(C)c1ccc(N)cc1	ZINC000000056911	92/55/32/342925532	BZORFPDSXLZWJF-UHFFFAOYSA-N	0	136.198	AD	1.335	0	Clean	ref	ADCARN	CN(C)c1ccc(N)cc1	in-vitro metabolite
CC(C)c1nnc(N)s1	ZINC000000059747	92/55/23/342925523	IGBPZWZBEPBBTR-UHFFFAOYSA-N	0	143.215	AD	1.244	0	Anodyne	ref	ADAARN	CC(C)c1nnc(N)s1	 
Cc1ccc(C(=O)O)o1	ZINC000000062699	92/54/42/342925442	OVOCLWJUABOAPL-UHFFFAOYSA-N	-1	126.111	AD	1.286	0	Anodyne	ref	ADAARM	Cc1ccc(C(=O)[O-])o1	in-man
N#Cc1cc(Br)ccn1	ZINC000000065167	11/55/69/169115569	CZXDCTUSFIKLIJ-UHFFFAOYSA-N	0	183.008	AD	1.716	0	Mild	ref	ADEARN	N#Cc1cc(Br)ccn1	in-vitro
O[C@@H]1CCCN(Cc2ccccc2)C1	ZINC000000066050	26/92/05/351269205	UTTCOAGPVHRUFO-GFCCVEGCSA-N	0	191.274	AD	1.643	3	Anodyne	high	ADAAHN	O[C@@H]1CCCN(Cc2ccccc2)C1	in-vitro
O[C@@H]1CCCN(Cc2ccccc2)C1	ZINC000000066050	26/91/99/351269199	UTTCOAGPVHRUFO-GFCCVEGCSA-N	1	191.274	AD	1.643	1	Anodyne	mid	ADAAMO	O[C@@H]1CCC[N@@H+](Cc2ccccc2)C1	in-vitro
O[C@@H]1CCCN(Cc2ccccc2)C1	ZINC000000066050	26/91/95/351269195	UTTCOAGPVHRUFO-GFCCVEGCSA-N	1	191.274	AD	1.643	0	Anodyne	ref	ADAARO	O[C@@H]1CCC[N@H+](Cc2ccccc2)C1	in-vitro
O[C@H]1CCCN(Cc2ccccc2)C1	ZINC000000066057	26/93/72/351269372	UTTCOAGPVHRUFO-LBPRGKRZSA-N	0	191.274	AD	1.643	3	Anodyne	high	ADAAHN	O[C@H]1CCCN(Cc2ccccc2)C1	 
O[C@H]1CCCN(Cc2ccccc2)C1	ZINC000000066057	26/93/69/351269369	UTTCOAGPVHRUFO-LBPRGKRZSA-N	1	191.274	AD	1.643	1	Anodyne	mid	ADAAMO	O[C@H]1CCC[N@@H+](Cc2ccccc2)C1	 
O[C@H]1CCCN(Cc2ccccc2)C1	ZINC000000066057	26/93/64/351269364	UTTCOAGPVHRUFO-LBPRGKRZSA-N	1	191.274	AD	1.643	0	Anodyne	ref	ADAARO	O[C@H]1CCC[N@H+](Cc2ccccc2)C1	 
Cc1cccc(N2CCNCC2)c1C	ZINC000000066069	17/82/82/132178282	LIKXJDINUMWKQA-UHFFFAOYSA-N	0	190.29	AD	1.713	3	Anodyne	high	ADAAHN	Cc1cccc(N2CCNCC2)c1C	 
Cc1cccc(N2CCNCC2)c1C	ZINC000000066069	17/82/78/132178278	LIKXJDINUMWKQA-UHFFFAOYSA-N	1	190.29	AD	1.713	0	Anodyne	ref	ADAARO	Cc1cccc(N2CC[NH2+]CC2)c1C	 
Cc1ccccc1N1CCNCC1	ZINC000000066076	17/85/39/132178539	WICKLEOONJPMEQ-UHFFFAOYSA-N	0	176.263	AD	1.405	3	Anodyne	high	ADAAHN	Cc1ccccc1N1CCNCC1	 
Cc1ccccc1N1CCNCC1	ZINC000000066076	17/85/38/132178538	WICKLEOONJPMEQ-UHFFFAOYSA-N	1	176.263	AD	1.405	0	Anodyne	ref	ADAARO	Cc1ccccc1N1CC[NH2+]CC1	 
NCCc1c[nH]c2ccc(F)cc12	ZINC000000077278	19/61/59/169196159	ZKIORVIXEWIOGB-UHFFFAOYSA-N	1	178.21	AD	1.808	0	Anodyne	ref	ADAARO	[NH3+]CCc1c[nH]c2ccc(F)cc12	in-vivo
Nc1ccc(N2CCOCC2)cc1	ZINC000000080614	17/84/09/132178409	PHNDZBFLOPIMSM-UHFFFAOYSA-N	1	178.235	AD	1.105	2	Clean	low	ADCALO	[NH3+]c1ccc(N2CCOCC2)cc1	 
Nc1ccc(N2CCOCC2)cc1	ZINC000000080614	17/84/04/132178404	PHNDZBFLOPIMSM-UHFFFAOYSA-N	0	178.235	AD	1.105	0	Clean	ref	ADCARN	Nc1ccc(N2CCOCC2)cc1	 
CC(=O)Nc1ccc(C)cc1	ZINC000000080878	28/41/62/166284162	YICAMJWHIUMFDI-UHFFFAOYSA-N	0	149.193	AD	1.953	0	Anodyne	ref	ADAARN	CC(=O)Nc1ccc(C)cc1	in-vitro
COC(=O)c1cscc1N	ZINC000000082364	13/74/68/168137468	BUFZZXCVOFBHLS-UHFFFAOYSA-N	0	157.194	AD	1.117	0	Anodyne	ref	ADAARN	COC(=O)c1cscc1N	 
O=C(O)Cc1c[nH]c2ccccc12	ZINC000000083860	99/17/67/170991767	SEOVTRFCIGRIMH-UHFFFAOYSA-N	-1	175.187	AD	1.795	0	Anodyne	ref	ADAARM	O=C([O-])Cc1c[nH]c2ccccc12	world metabolite
O=[N+]([O-])c1cccc2[nH]cnc12	ZINC000000085294	26/97/59/351269759	NEJMFSBXFBFELK-UHFFFAOYSA-N	0	163.136	AD	1.471	0	Bother	ref	ADBARN	O=[N+]([O-])c1cccc2nc[nH]c12	 
N=C(N)c1cccc(C(F)(F)F)c1	ZINC000000089416	14/18/00/169141800	QDVHJZUOARUZME-UHFFFAOYSA-N	1	188.152	AD	1.989	0	Anodyne	ref	ADAARO	NC(=[NH2+])c1cccc(C(F)(F)F)c1	 
Cc1nc2ccccc2c(=O)o1	ZINC000000114133	92/69/41/342926941	WMQSKECCMQRJRX-UHFFFAOYSA-N	0	161.16	AD	1.496	0	Anodyne	ref	ADAARN	Cc1nc2ccccc2c(=O)o1	 
NCc1nc2ccccc2[nH]1	ZINC000000119677	23/02/71/169230271	UCOSRTUSVXHIMK-UHFFFAOYSA-N	0	147.181	AD	1.022	1	Anodyne	mid	ADAAMN	NCc1nc2ccccc2[nH]1	 
NCc1nc2ccccc2[nH]1	ZINC000000119677	23/02/69/169230269	UCOSRTUSVXHIMK-UHFFFAOYSA-N	1	147.181	AD	1.022	0	Anodyne	ref	ADAARO	[NH3+]Cc1nc2ccccc2[nH]1	 
COc1ccc(CN)c(OC)c1	ZINC000000119693	25/17/08/168251708	QOWBXWFYRXSBAS-UHFFFAOYSA-N	0	167.208	AD	1.162	3	Anodyne	high	ADAAHN	COc1ccc(CN)c(OC)c1	 
COc1ccc(CN)c(OC)c1	ZINC000000119693	25/17/06/168251706	QOWBXWFYRXSBAS-UHFFFAOYSA-N	1	167.208	AD	1.162	0	Anodyne	ref	ADAARO	COc1ccc(C[NH3+])c(OC)c1	 
COc1ccc(NC(C)=O)cc1N	ZINC000000120146	25/54/95/168255495	SJWQCBCAGCEWCV-UHFFFAOYSA-N	0	180.207	AD	1.236	0	Anodyne	ref	ADAARN	COc1ccc(NC(C)=O)cc1N	 
SCc1nc2ccccc2[nH]1	ZINC000000127800	27/03/25/351270325	XGIDEUICZZXBFQ-UHFFFAOYSA-N	0	164.233	AD	1.993	0	Mild	ref	ADEARN	SCc1nc2ccccc2[nH]1	in-vitro
Nc1snnc1-c1ccccc1	ZINC000000128073	31/27/37/169312737	VPHYLVGCMWSAEJ-UHFFFAOYSA-N	0	177.232	AD	1.787	0	Anodyne	ref	ADAARN	Nc1snnc1-c1ccccc1	in-vitro
COC(=O)CNc1ccccc1	ZINC000000128694	09/33/38/168093338	SZJUWKPNWWCOPG-UHFFFAOYSA-N	0	165.192	AD	1.272	0	Anodyne	ref	ADAARN	COC(=O)CNc1ccccc1	 
CNC(=O)Oc1cccc(C)c1	ZINC000000135179	92/76/83/342927683	VOEYXMAFNDNNED-UHFFFAOYSA-N	0	165.192	AD	1.713	0	Anodyne	ref	ADAARN	CNC(=O)Oc1cccc(C)c1	in-vitro
NC(=O)C12CC3CC(CC(C3)C1)C2	ZINC000000138981	14/74/70/169147470	CKBZJTAMRPPVSR-UHFFFAOYSA-N	0	179.263	AD	1.688	0	Anodyne	ref	ADAARN	NC(=O)C12CC3CC(CC(C3)C1)C2	in-vitro
NCc1cccc(-n2cccn2)c1	ZINC000000142499	22/47/14/169224714	YWZKZHCZKIKAAC-UHFFFAOYSA-N	1	173.219	AD	1.331	0	Anodyne	ref	ADAARO	[NH3+]Cc1cccc(-n2cccn2)c1	in-vitro
COc1ccc(N)cc1OC	ZINC000000152509	25/40/35/168254035	LGDHZCLREKIGKJ-UHFFFAOYSA-N	0	153.181	AD	1.286	0	Anodyne	ref	ADAARN	COc1ccc(N)cc1OC	 
COC(=O)c1ccccc1C=O	ZINC000000153305	13/47/67/168134767	YRMODRRGEUGHTF-UHFFFAOYSA-N	0	164.16	AD	1.286	0	Anodyne	ref	ADAARN	COC(=O)c1ccccc1C=O	 
CCOC(=O)CC(=O)c1ccccn1	ZINC000000153764	32/73/90/167327390	FQHXWZMJALFSJJ-UHFFFAOYSA-N	-1	193.202	AD	1.218	0	Anodyne	ref	ADAARM	CCOC(=O)C=C([O-])c1ccccn1	investigational
NC(=O)c1ccc(C(F)(F)F)nc1	ZINC000000154403	92/86/79/342928679	RIKJKWNZUSPCCM-UHFFFAOYSA-N	0	190.124	AD	1.199	0	Anodyne	ref	ADAARN	NC(=O)c1ccc(C(F)(F)F)nc1	 
OCc1ccc(C(F)(F)F)nc1	ZINC000000154408	27/18/13/351271813	CBSXUFWMVOAHTK-UHFFFAOYSA-N	0	177.125	AD	1.593	0	Anodyne	ref	ADAARN	OCc1ccc(C(F)(F)F)nc1	 
OCc1c(F)cccc1Cl	ZINC000000154651	27/14/71/351271471	ZZFCUESFXBCRSC-UHFFFAOYSA-N	0	160.575	AD	1.971	0	Anodyne	ref	ADAARN	OCc1c(F)cccc1Cl	 
CCOC(C)(OCC)OCC	ZINC000000154691	37/78/85/167377885	NDQXKKFRNOPRDW-UHFFFAOYSA-N	0	162.229	AD	1.77	0	Anodyne	ref	ADAARN	CCOC(C)(OCC)OCC	 
C[N+]1(C)CCN(c2ccccc2)CC1	ZINC000000155006	17/85/43/132178543	MKGIQRNAGSSHRV-UHFFFAOYSA-N	1	191.298	AD	1.583	0	Bother	ref	ADBARO	C[N+]1(C)CCN(c2ccccc2)CC1	investigational
NOCc1ccccc1	ZINC000000155377	24/02/76/169240276	XYEOALKITRFCJJ-UHFFFAOYSA-N	0	123.155	AD	1.077	0	Anodyne	ref	ADAARN	NOCc1ccccc1	in-vitro
COC1=N[C@@H](C(C)C)C(OC)=NC1	ZINC000000155428	14/63/57/168146357	FCFWEOGTZZPCTO-QMMMGPOBSA-N	0	184.239	AD	1.114	0	Anodyne	ref	ADAARN	COC1=N[C@@H](C(C)C)C(OC)=NC1	 
CC1(C)CN(c2ccccc2)NC1=O	ZINC000000155658	92/89/99/342928999	SJSJAWHHGDPBOC-UHFFFAOYSA-N	0	190.246	AD	1.564	0	Anodyne	ref	ADABRN	CC1(C)CN(c2ccccc2)NC1=O	 
COC1CCC(C(=O)O)CC1	ZINC000000155917	14/65/67/168146567	WKILSRYNRQGRMA-UHFFFAOYSA-N	-1	158.197	AD	1.276	0	Anodyne	ref	ADAARM	COC1CCC(C(=O)[O-])CC1	 
NC(=O)c1ccccc1C(F)(F)F	ZINC000000156507	92/94/41/342929441	QBAYIBZITZBSFO-UHFFFAOYSA-N	0	189.136	AD	1.804	0	Anodyne	ref	ADAARN	NC(=O)c1ccccc1C(F)(F)F	 
O=C(O)c1cccc([N+](=O)[O-])c1	ZINC000000156875	35/87/14/169358714	AFPHTEQTJZKQAQ-UHFFFAOYSA-N	-1	167.12	AD	1.293	0	Bother	ref	ADBARM	O=C([O-])c1cccc([N+](=O)[O-])c1	 
COc1ccc(C=O)c(OC)c1	ZINC000000157150	24/79/91/168247991	LWRSYTXEQUUTKW-UHFFFAOYSA-N	0	166.176	AD	1.516	0	Anodyne	ref	ADAARN	COc1ccc(C=O)c(OC)c1	in-vitro biogenic
Nc1cc2ccccc2cn1	ZINC000000157801	28/90/01/169289001	VYCKDIRCVDCQAE-UHFFFAOYSA-N	1	144.177	AD	1.817	1	Anodyne	mid	ADAAMO	Nc1cc2ccccc2c[nH+]1	 
Nc1cc2ccccc2cn1	ZINC000000157801	28/89/99/169288999	VYCKDIRCVDCQAE-UHFFFAOYSA-N	1	144.177	AD	1.817	0	Anodyne	ref	ADAARO	Nc1cc2ccccc2cn1	 
O=C(O)c1cc2ccccc2cn1	ZINC000000158608	35/63/99/169356399	KVMMIDQDXZOPAB-UHFFFAOYSA-N	-1	173.171	AD	1.933	0	Anodyne	ref	ADAARM	O=C([O-])c1cc2ccccc2cn1	in-vitro
OCc1nc2ccccc2s1	ZINC000000158625	27/15/83/351271583	PQXMQZYDBQBWNL-UHFFFAOYSA-N	0	165.217	AD	1.789	0	Anodyne	ref	ADAARN	OCc1nc2ccccc2s1	 
O=C(O)c1nc2ccccc2[nH]1	ZINC000000158649	99/20/19/170992019	RHXSYTACTOMVLJ-UHFFFAOYSA-N	-1	162.148	AD	1.261	0	Anodyne	ref	ADAARM	O=C([O-])c1nc2ccccc2[nH]1	in-vivo
Brc1ccc2nonc2c1	ZINC000000158675	00/98/09/166009809	ZWDFFESFCIACQC-UHFFFAOYSA-N	0	199.007	AD	1.985	0	Anodyne	ref	ADAARN	Brc1ccc2nonc2c1	 
OCc1c[nH]c2ccccc12	ZINC000000158743	27/24/46/351272446	IVYPNXXAYMYVSP-UHFFFAOYSA-N	0	147.177	AD	1.66	0	Anodyne	ref	ADAARN	OCc1c[nH]c2ccccc12	investigational metabolite
O=C(O)C1=Cc2ccccc2OC1	ZINC000000158998	33/55/13/169335513	DEBZQUFVQZPPLC-UHFFFAOYSA-N	-1	176.171	AD	1.547	0	Anodyne	ref	ADAARM	O=C([O-])C1=Cc2ccccc2OC1	 
O=C1[C@H]2CC=C[C@H]2C1(Cl)Cl	ZINC000000159161	39/34/20/169393420	JBPBARAOHIDZPU-CRCLSJGQSA-N	0	177.03	AD	1.935	0	Anodyne	ref	ADAARN	O=C1[C@H]2CC=C[C@H]2C1(Cl)Cl	 
O=C1[C@@H]2CC=C[C@@H]2C1(Cl)Cl	ZINC000000159162	39/29/40/169392940	JBPBARAOHIDZPU-UHNVWZDZSA-N	0	177.03	AD	1.935	0	Anodyne	ref	ADAARN	O=C1[C@@H]2CC=C[C@@H]2C1(Cl)Cl	 
N#Cc1ccc(F)cc1F	ZINC000000159425	12/23/00/169122300	LJFDXXUKKMEQKE-UHFFFAOYSA-N	0	139.104	AD	1.836	0	Mild	ref	ADEARN	N#Cc1ccc(F)cc1F	 
CC1(C)CC(=O)[C@@H]2O[C@]2(C)C1	ZINC000000159803	66/74/30/166667430	ROTNQFPVXVZSRL-IONNQARKSA-N	0	154.209	AD	1.533	0	Anodyne	ref	ADAARN	CC1(C)CC(=O)[C@@H]2O[C@]2(C)C1	 
CC1(C)CC(=O)[C@H]2O[C@@]2(C)C1	ZINC000000159804	92/97/63/342929763	ROTNQFPVXVZSRL-APPZFPTMSA-N	0	154.209	AD	1.533	0	Anodyne	ref	ADAARN	CC1(C)CC(=O)[C@H]2O[C@@]2(C)C1	 
COc1cccc(O)c1C(=O)O	ZINC000000160506	27/13/19/168271319	AAUQLHHARJUJEH-UHFFFAOYSA-N	-1	168.148	AD	1.099	0	Anodyne	ref	ADAARM	COc1cccc(O)c1C(=O)[O-]	in-vitro biogenic
c1ccc2nonc2c1	ZINC000000161248	27/26/26/351272626	AWBOSXFRPFZLOP-UHFFFAOYSA-N	0	120.111	AD	1.223	0	Anodyne	ref	ADAARN	c1ccc2nonc2c1	 
COc1ccc2c(c1OC)C(=O)OC2	ZINC000000161294	26/54/88/168265488	ORFFGRQMMWVHIB-UHFFFAOYSA-N	0	194.186	AD	1.374	0	Anodyne	ref	ADAARN	COc1ccc2c(c1OC)C(=O)OC2	in-man endogenous
Nc1ccc2c(c1)CCC2=O	ZINC000000162147	29/45/65/169294565	HODOSJNSRPXYBH-UHFFFAOYSA-N	0	147.177	AD	1.398	0	Anodyne	ref	ADAARN	Nc1ccc2c(c1)CCC2=O	 
COc1ccc(C(=O)O)c(O)c1	ZINC000000162391	24/65/72/168246572	MRIXVKKOHPQOFK-UHFFFAOYSA-N	-1	168.148	AD	1.099	0	Anodyne	ref	ADAARM	COc1ccc(C(=O)[O-])c(O)c1	in-vitro biogenic
CC(=O)c1cc([N+](=O)[O-])ccc1F	ZINC000000163314	32/27/49/166322749	BCXOSCQTHVTUET-UHFFFAOYSA-N	0	183.138	AD	1.937	0	Bother	ref	ADBARN	CC(=O)c1cc([N+](=O)[O-])ccc1F	 
CCOC(CBr)OCC	ZINC000000164403	17/76/07/560177607	LILXDMFJXYAKMK-UHFFFAOYSA-N	0	197.072	AD	1.78	0	Reactive	ref	ADGARN	CCOC(CBr)OCC	in-vitro
O=Cc1ccc([N+](=O)[O-])cc1	ZINC000000164513	27/26/20/351272620	BXRFQSNOROATLV-UHFFFAOYSA-N	0	151.121	AD	1.407	0	Bother	ref	ADBARN	O=Cc1ccc([N+](=O)[O-])cc1	in-vitro metabolite
Cc1ccccc1N=C=O	ZINC000000164876	17/75/88/560177588	VAYMIYBJLRRIFR-UHFFFAOYSA-N	0	133.15	AD	1.962	0	Reactive	ref	ADGARN	Cc1ccccc1N=C=O	in-vitro
O=Cc1c[nH]c2c(C(=O)O)cccc12	ZINC000000164975	27/33/24/351273324	HABYJDPNVBUDGD-UHFFFAOYSA-N	-1	189.17	AD	1.679	0	Anodyne	ref	ADAARM	O=Cc1c[nH]c2c(C(=O)[O-])cccc12	 
COC(=O)c1ccc(F)c(F)c1	ZINC000000166795	13/22/91/168132291	DWRVHDWKWKFSAI-UHFFFAOYSA-N	0	172.13	AD	1.751	0	Anodyne	ref	ADAARN	COC(=O)c1ccc(F)c(F)c1	 
NCc1ccsc1Br	ZINC000000166970	22/59/12/169225912	SLKZUJBSIKGHFU-UHFFFAOYSA-N	0	192.081	AD	1.969	3	Anodyne	high	ADAAHN	NCc1ccsc1Br	 
NCc1ccsc1Br	ZINC000000166970	22/59/11/169225911	SLKZUJBSIKGHFU-UHFFFAOYSA-N	1	192.081	AD	1.969	0	Anodyne	ref	ADAARO	[NH3+]Cc1ccsc1Br	 
COC(=O)c1ccccc1C#N	ZINC000000167296	13/35/92/168133592	RAMPDACRJWTXEV-UHFFFAOYSA-N	0	161.16	AD	1.345	0	Mild	ref	ADEARN	COC(=O)c1ccccc1C#N	 
CC(=O)c1ccccc1C#N	ZINC000000168073	32/94/51/166329451	UZSGWJQJDLCCFN-UHFFFAOYSA-N	0	145.161	AD	1.761	0	Mild	ref	ADEARN	CC(=O)c1ccccc1C#N	 
NOCc1ccc(F)cc1	ZINC000000168568	24/00/68/169240068	PJLRXENMJSXPOU-UHFFFAOYSA-N	0	141.145	AD	1.216	0	Anodyne	ref	ADAARN	NOCc1ccc(F)cc1	 
N#Cc1c(N)sc2c1CCOC2	ZINC000000168879	93/09/06/342930906	XCCSOSJCWRZLPA-UHFFFAOYSA-N	0	180.232	AD	1.275	0	Mild	ref	ADEARN	N#Cc1c(N)sc2c1CCOC2	 
NOCc1cccc(F)c1	ZINC000000168990	23/94/69/169239469	INUFRNDIHFACLU-UHFFFAOYSA-N	0	141.145	AD	1.216	0	Anodyne	ref	ADAARN	NOCc1cccc(F)c1	 
NOCc1ccc(Cl)cc1	ZINC000000169388	24/01/01/169240101	GONDHKVGJCQJPR-UHFFFAOYSA-N	0	157.6	AD	1.73	0	Anodyne	ref	ADAARN	NOCc1ccc(Cl)cc1	 
NOCc1ccccc1Cl	ZINC000000170199	24/02/91/169240291	WJWMBNQCKBRAHA-UHFFFAOYSA-N	0	157.6	AD	1.73	0	Anodyne	ref	ADAARN	NOCc1ccccc1Cl	 
O=C1c2cccnc2-c2ncccc21	ZINC000000202792	39/42/96/169394296	PFMTUGNLBQSHQC-UHFFFAOYSA-N	0	182.182	AD	1.688	0	Anodyne	ref	ADAARN	O=C1c2cccnc2-c2ncccc21	 
Nc1nc2cc([N+](=O)[O-])ccc2s1	ZINC000000227029	30/64/46/169306446	FISVWAMPAATJLP-UHFFFAOYSA-N	0	195.203	AD	1.787	0	Bother	ref	ADBARN	Nc1nc2cc([N+](=O)[O-])ccc2s1