C[C@](N)(Cc1ccc(O)cc1)C(=O)O	ZINC000000000693	92/37/22/342923722	NHTGHBARYWONDQ-JTQLQIEISA-N	0	195.218	AC	0.737	0	Anodyne	ref	ACAARN	C[C@]([NH3+])(Cc1ccc(O)cc1)C(=O)[O-]	fda aggregator
N[C@H](Cc1ccc(O)cc1)C(=O)O	ZINC000000002234	41/09/28/574410928	OUYCCCASQSFEME-MRVPVSSYSA-N	0	181.191	AC	0.347	0	Anodyne	ref	ACAARN	[NH3+][C@H](Cc1ccc(O)cc1)C(=O)[O-]	endogenous in-vivo
Cc1cc(C)nc(N2CCNCC2)n1	ZINC000000010719	17/77/63/132177763	QLTXFTSBONWMPM-UHFFFAOYSA-N	0	192.266	AC	0.503	3	Anodyne	high	ACAAHN	Cc1cc(C)nc(N2CCNCC2)n1	 
Cc1cc(C)nc(N2CCNCC2)n1	ZINC000000010719	17/77/62/132177762	QLTXFTSBONWMPM-UHFFFAOYSA-N	0	192.266	AC	0.503	0	Anodyne	ref	ACAARN	Cc1cc(C)nc(N2CC[NH2+]CC2)n1	 
CCn1ccc(CNC)n1	ZINC000000034155	92/45/61/342924561	BBWULNDJJUENCE-UHFFFAOYSA-N	0	139.202	AC	0.622	3	Anodyne	high	ACAAHN	CCn1ccc(CNC)n1	 
CCn1ccc(CNC)n1	ZINC000000034155	92/45/60/342924560	BBWULNDJJUENCE-UHFFFAOYSA-N	1	139.202	AC	0.622	0	Anodyne	ref	ACAARO	CCn1ccc(C[NH2+]C)n1	 
CNC[C@H](O)c1ccc(O)c(O)c1	ZINC000000039089	01/32/76/168013276	UCTWMZQNUQWSLP-VIFPVBQESA-N	1	183.207	AC	0.351	0	Clean	ref	ACCARO	C[NH2+]C[C@H](O)c1ccc(O)c(O)c1	fda endogenous
Cc1cc(C)n2nc(C(=O)O)nc2n1	ZINC000000039681	92/46/07/342924607	LIVBNPDDJKFYDF-UHFFFAOYSA-N	-1	192.178	AC	0.439	0	Anodyne	ref	ACAARM	Cc1cc(C)n2nc(C(=O)[O-])nc2n1	 
Cc1cc(C)n(N)c(=O)c1C#N	ZINC000000047784	92/48/67/342924867	IOUFHSGKGXNGDO-UHFFFAOYSA-N	0	163.18	AC	0.051	0	Mild	ref	ACEARN	Cc1cc(C)n(N)c(=O)c1C#N	 
CC(=O)c1c(C)nc2nonc2c1N	ZINC000000048329	31/35/52/166313552	AUFANPANNCSBLM-UHFFFAOYSA-N	0	192.178	AC	0.711	0	Anodyne	ref	ACAARN	CC(=O)c1c(C)nc2nonc2c1N	 
O=C(O)Cn1nc2ccccc2n1	ZINC000000053107	34/50/45/169345045	DQVKBZMURLITOU-UHFFFAOYSA-N	-1	177.163	AC	0.516	0	Anodyne	ref	ACAARM	O=C([O-])Cn1nc2ccccc2n1	 
Nc1ccc(N)c(N)c1	ZINC000000053658	21/54/15/171215415	JSYBAZQQYCNZJE-UHFFFAOYSA-N	1	123.159	AC	0.433	2	Anodyne	low	ACAALO	Nc1ccc([NH3+])cc1N	in-vitro
Nc1ccc(N)c(N)c1	ZINC000000053658	21/54/14/171215414	JSYBAZQQYCNZJE-UHFFFAOYSA-N	0	123.159	AC	0.433	0	Anodyne	ref	ACAARN	Nc1ccc(N)c(N)c1	in-vitro
NC(=O)COc1ccc(C=O)cc1	ZINC000000054240	15/41/94/169154194	FLPJVCMIKUWSDR-UHFFFAOYSA-N	0	179.175	AC	0.363	0	Anodyne	ref	ACAARN	NC(=O)COc1ccc(C=O)cc1	 
O=[N+]([O-])c1cnn2cccnc12	ZINC000000054931	26/93/38/351269338	FDOREHMGSRCRRM-UHFFFAOYSA-N	0	164.124	AC	0.637	0	Bother	ref	ACBARN	O=[N+]([O-])c1cnn2cccnc12	 
CC(=O)Nc1nc(O)c2[nH]cnc2n1	ZINC000000058129	28/59/77/166285977	MXSMRDDXWJSGMC-UHFFFAOYSA-N	-1	193.166	AC	0.017	3	Anodyne	high	ACAAHM	CC(=O)Nc1nc2ncnc-2c(O)[n-]1	in-vitro
CC(=O)Nc1nc(O)c2[nH]cnc2n1	ZINC000000058129	28/59/75/166285975	MXSMRDDXWJSGMC-UHFFFAOYSA-N	0	193.166	AC	0.017	0	Anodyne	ref	ACAARN	CC(=O)Nc1nc2[nH]cnc2c(=O)[nH]1	in-vitro
Cc1n[nH]c(C)c1CN	ZINC000000064910	92/52/92/342925292	YJVZLKBKPGYLJW-UHFFFAOYSA-N	0	125.175	AC	0.485	3	Anodyne	high	ACAAHN	Cc1n[nH]c(C)c1CN	 
Cc1n[nH]c(C)c1CN	ZINC000000064910	92/52/89/342925289	YJVZLKBKPGYLJW-UHFFFAOYSA-N	1	125.175	AC	0.485	0	Anodyne	ref	ACAARO	Cc1n[nH]c(C)c1C[NH3+]	 
N#CCC(=O)Nc1nccs1	ZINC000000064983	92/54/83/342925483	ZSPNFPWMLPHDQS-UHFFFAOYSA-N	0	167.193	AC	0.995	0	Mild	ref	ACEARN	N#CCC(=O)Nc1nccs1	 
O=C(O)[C@H]1Cc2cc(O)ccc2CN1	ZINC000000066124	35/47/21/169354721	CRAGDYRHPWTZJL-SECBINFHSA-N	0	193.202	AC	0.491	0	Anodyne	ref	ACAARN	O=C([O-])[C@H]1Cc2cc(O)ccc2C[NH2+]1	 
O=C(O)c1ccncn1	ZINC000000081626	35/93/80/169359380	YPOXGDJGKBXRFP-UHFFFAOYSA-N	-1	124.099	AC	0.175	0	Anodyne	ref	ACAARM	O=C([O-])c1ccncn1	in-vitro
O=C(O)CCn1nnc2ccccc21	ZINC000000085912	34/04/70/169340470	NZNPMUUOXMZCBF-UHFFFAOYSA-N	-1	191.19	AC	0.906	0	Anodyne	ref	ACAARM	O=C([O-])CCn1nnc2ccccc21	 
CC[C@H]1N[C@@H](C(=O)O)CS1	ZINC000000086734	92/62/82/342926282	RSZVGLFPGDKTDK-UHNVWZDZSA-N	-1	161.226	AC	0.512	1	Anodyne	mid	ACAAMM	CC[C@H]1N[C@@H](C(=O)[O-])CS1	 
CC[C@H]1N[C@@H](C(=O)O)CS1	ZINC000000086734	92/62/80/342926280	RSZVGLFPGDKTDK-UHNVWZDZSA-N	0	161.226	AC	0.512	0	Anodyne	ref	ACAARN	CC[C@H]1[NH2+][C@@H](C(=O)[O-])CS1	 
Cc1cc(C)n(N)c(=O)c1	ZINC000000086953	92/65/36/342926536	YNOHPNCZMTZNPB-UHFFFAOYSA-N	0	138.17	AC	0.179	0	Anodyne	ref	ACAARN	Cc1cc(C)n(N)c(=O)c1	 
NNc1cccc([N+](=O)[O-])c1	ZINC000000088602	23/82/70/169238270	JFILLLZWNHOVHV-UHFFFAOYSA-N	0	153.141	AC	0.88	0	Bother	ref	ACBARN	NNc1cccc([N+](=O)[O-])c1	 
COc1ccc(NN)cc1	ZINC000000088604	92/65/39/342926539	PVRSIFAEUCUJPK-UHFFFAOYSA-N	0	138.17	AC	0.981	0	Anodyne	ref	ACAARN	COc1ccc(NN)cc1	 
CNc1ccccc1C(N)=O	ZINC000000093069	06/87/14/168068714	KTDNXQLRLSPQOK-UHFFFAOYSA-N	0	150.181	AC	0.827	0	Anodyne	ref	ACAARN	CNc1ccccc1C(N)=O	in-vitro biogenic
OCc1cn(-c2ccccc2)nn1	ZINC000000097704	26/91/56/351269156	UBFOXHGJGFQOFV-UHFFFAOYSA-N	0	175.191	AC	0.76	0	Anodyne	ref	ACAARN	OCc1cn(-c2ccccc2)nn1	 
O[C@@]12CCCC[C@@H]1CNCC2	ZINC000000103395	27/06/79/351270679	JCCPJOSXNCXEPE-RKDXNWHRSA-N	1	155.241	AC	0.901	0	Anodyne	ref	ACAARO	O[C@@]12CCCC[C@@H]1C[NH2+]CC2	 
O=C(O)[C@H]1Cc2ccccc2CN1	ZINC000000105273	35/43/71/169354371	BWKMGYQJPOAASG-SECBINFHSA-N	0	177.203	AC	0.786	0	Anodyne	ref	ACAARN	O=C([O-])[C@H]1Cc2ccccc2C[NH2+]1	in-vitro biogenic
CCOC(=O)c1c(C)noc1N	ZINC000000108211	36/70/01/167367001	ULIKRPZEQZFBPS-UHFFFAOYSA-N	0	170.168	AC	0.742	0	Anodyne	ref	ACAARN	CCOC(=O)c1c(C)noc1N	 
CCOC(=O)Cc1nc(O)cs1	ZINC000000108928	34/06/67/167340667	ZZGSZEVDFGBFJX-UHFFFAOYSA-N	0	187.22	AC	0.954	0	Anodyne	ref	ACAARN	CCOC(=O)CC1=NC(=O)CS1	 
Nc1nnc(C2CC2)s1	ZINC000000115392	31/11/03/169311103	AVLUMBXGKFNNAS-UHFFFAOYSA-N	0	141.199	AC	0.998	0	Anodyne	ref	ACAARN	Nc1nnc(C2CC2)s1	in-vitro
NC(=S)NCc1ccco1	ZINC000000116470	16/64/67/169166467	XSWHIPZJAMCLRZ-UHFFFAOYSA-N	0	156.21	AC	0.613	0	Anodyne	ref	ACAARN	NC(=S)NCc1ccco1	 
CCOC(=O)Cc1cnc(N)s1	ZINC000000116686	33/95/16/167339516	JAZQWKNSZPGYPK-UHFFFAOYSA-N	0	186.236	AC	0.831	0	Anodyne	ref	ACAARN	CCOC(=O)Cc1cnc(N)s1	 
CCOC(=O)c1cc(C)n(C)n1	ZINC000000124185	36/80/53/167368053	OJPXVXXMBWKEAT-UHFFFAOYSA-N	0	168.196	AC	0.905	0	Anodyne	ref	ACAARN	CCOC(=O)c1cc(C)n(C)n1	 
CS(=O)(=O)Nc1ccc(C#N)cc1	ZINC000000127144	29/41/14/168294114	BRDHOCVMWSXEHI-UHFFFAOYSA-N	0	196.231	AC	0.93	0	Mild	ref	ACEARN	CS(=O)(=O)Nc1ccc(C#N)cc1	 
c1cc2c(cc1-c1nnn[nH]1)OCO2	ZINC000000128140	27/03/88/351270388	RGZDBHMVHIGDEC-UHFFFAOYSA-N	-1	190.162	AC	0.595	3	Anodyne	high	ACAAHM	c1cc2c(cc1-c1nn[n-]n1)OCO2	 
c1cc2c(cc1-c1nnn[nH]1)OCO2	ZINC000000128140	27/03/83/351270383	RGZDBHMVHIGDEC-UHFFFAOYSA-N	-1	190.162	AC	0.595	3	Anodyne	high	ACAAHM	c1cc2c(cc1-c1nnn[n-]1)OCO2	 
c1cc2c(cc1-c1nnn[nH]1)OCO2	ZINC000000128140	27/03/73/351270373	RGZDBHMVHIGDEC-UHFFFAOYSA-N	-1	190.162	AC	0.595	0	Anodyne	ref	ACAARM	c1cc2c(cc1-c1nn[nH]n1)OCO2	 
C1CCN(C2CCNCC2)C1	ZINC000000135212	09/15/53/166091553	STWODXDTKGTVCJ-UHFFFAOYSA-N	1	154.257	AC	0.834	3	Anodyne	high	ACAAHO	C1CC[NH+](C2CCNCC2)C1	 
C1CCN(C2CCNCC2)C1	ZINC000000135212	09/15/50/166091550	STWODXDTKGTVCJ-UHFFFAOYSA-N	2	154.257	AC	0.834	0	Anodyne	ref	ACAARP	C1CC[NH+](C2CC[NH2+]CC2)C1	 
CC(=O)N[C@@H](CC(C)C)C(=O)O	ZINC000000135384	27/86/56/166278656	WXNXCEHXYPACJF-ZETCQYMHSA-N	-1	173.212	AC	0.622	0	Anodyne	ref	ACAARM	CC(=O)N[C@@H](CC(C)C)C(=O)[O-]	world endogenous
Cc1cc(C)nc(NN)n1	ZINC000000139160	92/76/86/342927686	PHTHKSNCQCCOHM-UHFFFAOYSA-N	1	138.174	AC	0.379	0	Anodyne	ref	ACAARO	Cc1cc(C)[nH+]c(NN)n1	 
CC(=O)Nc1c(C)cc(C)[nH]c1=O	ZINC000000139535	92/81/55/342928155	DUEHPRMUYPWMCP-UHFFFAOYSA-N	0	180.207	AC	0.95	0	Anodyne	ref	ACAARN	CC(=O)Nc1c(C)cc(C)[nH]c1=O	 
Nc1nnc([C@@H]2CCCO2)s1	ZINC000000147187	31/08/23/169310823	OPDRNIZRTJOIEJ-BYPYZUCNSA-N	0	171.225	AC	0.972	0	Anodyne	ref	ACAARN	Nc1nnc([C@@H]2CCCO2)s1	 
Nc1nnc([C@H]2CCCO2)s1	ZINC000000147188	31/08/06/169310806	OPDRNIZRTJOIEJ-SCSAIBSYSA-N	0	171.225	AC	0.972	0	Anodyne	ref	ACAARN	Nc1nnc([C@H]2CCCO2)s1	 
COC(=O)[C@H]1COc2ccccc2O1	ZINC000000151879	12/23/77/168122377	SNLAAGHHNZECPE-SECBINFHSA-N	0	194.186	AC	0.999	0	Anodyne	ref	ACAARN	COC(=O)[C@H]1COc2ccccc2O1	 
COC(=O)[C@@H]1COc2ccccc2O1	ZINC000000151880	11/20/39/168112039	SNLAAGHHNZECPE-VIFPVBQESA-N	0	194.186	AC	0.999	0	Anodyne	ref	ACAARN	COC(=O)[C@@H]1COc2ccccc2O1	 
CC(=O)c1nonc1C	ZINC000000153433	33/61/04/166336104	CCJZSBQXLBBKBD-UHFFFAOYSA-N	0	126.115	AC	0.581	0	Anodyne	ref	ACAARN	CC(=O)c1nonc1C	 
Nc1ccc(-n2cncn2)cc1	ZINC000000153516	29/03/10/169290310	BLNPEJXSNSBBNM-UHFFFAOYSA-N	0	160.18	AC	0.85	0	Clean	ref	ACCARN	Nc1ccc(-n2cncn2)cc1	in-vitro
CN1CCC(NC2CC2)CC1	ZINC000000153929	92/86/32/342928632	BJWQVPXVPMEZBB-UHFFFAOYSA-N	2	154.257	AC	0.833	1	Anodyne	mid	ACAAMP	C[NH+]1CCC([NH2+]C2CC2)CC1	 
CN1CCC(NC2CC2)CC1	ZINC000000153929	92/86/30/342928630	BJWQVPXVPMEZBB-UHFFFAOYSA-N	1	154.257	AC	0.833	0	Anodyne	ref	ACAARO	CN1CCC([NH2+]C2CC2)CC1	 
COc1cc(C(=O)O)nc(OC)n1	ZINC000000154358	22/87/17/168228717	APCAETLUMQRTDK-UHFFFAOYSA-N	-1	184.151	AC	0.192	0	Anodyne	ref	ACAARM	COc1cc(C(=O)[O-])nc(OC)n1	 
CC1(C)OC(=O)C[C@@H]1C(=O)O	ZINC000000155692	99/23/85/170992385	UZBOWOQARWWIER-SCSAIBSYSA-N	-1	158.153	AC	0.413	0	Anodyne	ref	ACAARM	CC1(C)OC(=O)C[C@@H]1C(=O)[O-]	 
CC1(C)OC(=O)C[C@H]1C(=O)O	ZINC000000155693	99/22/21/170992221	UZBOWOQARWWIER-BYPYZUCNSA-N	-1	158.153	AC	0.413	0	Anodyne	ref	ACAARM	CC1(C)OC(=O)C[C@H]1C(=O)[O-]	 
COc1cc([C@H](O)C(=O)O)ccc1O	ZINC000000155973	23/89/09/168238909	CGQCWMIAEPEHNQ-QMMMGPOBSA-N	-1	198.174	AC	0.519	0	Anodyne	ref	ACAARM	COc1cc([C@H](O)C(=O)[O-])ccc1O	in-man aggregator endogenous
COc1cc([C@@H](O)C(=O)O)ccc1O	ZINC000000155974	23/96/95/168239695	CGQCWMIAEPEHNQ-MRVPVSSYSA-N	-1	198.174	AC	0.519	0	Anodyne	ref	ACAARM	COc1cc([C@@H](O)C(=O)[O-])ccc1O	aggregator in-vitro biogenic
c1cncc(-c2nnn[nH]2)c1	ZINC000000156162	27/15/98/351271598	SECHDFHDDVELCV-UHFFFAOYSA-N	-1	147.141	AC	0.262	3	Anodyne	high	ACAAHM	c1cncc(-c2nn[n-]n2)c1	 
c1cncc(-c2nnn[nH]2)c1	ZINC000000156162	27/15/97/351271597	SECHDFHDDVELCV-UHFFFAOYSA-N	-1	147.141	AC	0.262	3	Anodyne	high	ACAAHM	c1cncc(-c2nnn[n-]2)c1	 
c1cncc(-c2nnn[nH]2)c1	ZINC000000156162	27/15/96/351271596	SECHDFHDDVELCV-UHFFFAOYSA-N	0	147.141	AC	0.262	0	Anodyne	ref	ACAARN	c1cncc(-c2nn[nH]n2)c1	 
COC(=O)c1cc(O)cc(O)c1	ZINC000000156974	12/81/02/168128102	RNVFYQUEEMZKLR-UHFFFAOYSA-N	0	168.148	AC	0.884	0	Anodyne	ref	ACAARN	COC(=O)c1cc(O)cc(O)c1	in-vitro biogenic
NNc1ccc(C(=O)O)cc1	ZINC000000157417	23/73/82/169237382	PCNFLKVWBDNNOW-UHFFFAOYSA-N	-1	152.153	AC	0.67	0	Anodyne	ref	ACAARM	NNc1ccc(C(=O)[O-])cc1	in-vitro
O=C(O)c1ccc2nonc2c1	ZINC000000158671	92/97/12/342929712	WZUFYJFTOVGJJT-UHFFFAOYSA-N	-1	164.12	AC	0.921	0	Anodyne	ref	ACAARM	O=C([O-])c1ccc2nonc2c1	 
Cc1cc(CN)no1	ZINC000000158683	92/97/02/342929702	AZVWIMLQRLKLHH-UHFFFAOYSA-N	0	112.132	AC	0.442	1	Anodyne	mid	ACAAMN	Cc1cc(CN)no1	 
Cc1cc(CN)no1	ZINC000000158683	92/97/01/342929701	AZVWIMLQRLKLHH-UHFFFAOYSA-N	1	112.132	AC	0.442	0	Anodyne	ref	ACAARO	Cc1cc(C[NH3+])no1	 
Cc1cc(C=O)n(C)n1	ZINC000000158734	75/12/94/168751294	JWYFGNVBKRJGTN-UHFFFAOYSA-N	0	124.143	AC	0.541	0	Anodyne	ref	ACAARN	Cc1cc(C=O)n(C)n1	 
Cc1cc(CN)nn1C	ZINC000000158739	92/97/83/342929783	JGYXJOBBROGMLL-UHFFFAOYSA-N	0	125.175	AC	0.187	3	Anodyne	high	ACAAHN	Cc1cc(CN)nn1C	in-vitro
Cc1cc(CN)nn1C	ZINC000000158739	92/97/82/342929782	JGYXJOBBROGMLL-UHFFFAOYSA-N	1	125.175	AC	0.187	0	Anodyne	ref	ACAARO	Cc1cc(C[NH3+])nn1C	in-vitro
Cc1nn(C)c(C)c1C(=O)O	ZINC000000158801	92/97/65/342929765	NOIOGQJFLIPRBI-UHFFFAOYSA-N	-1	154.169	AC	0.735	0	Anodyne	ref	ACAARM	Cc1nn(C)c(C)c1C(=O)[O-]	 
Cc1nn(C)c(C)c1CN	ZINC000000158807	92/97/96/342929796	DGVBHLRORWEBLP-UHFFFAOYSA-N	0	139.202	AC	0.496	3	Anodyne	high	ACAAHN	Cc1nn(C)c(C)c1CN	 
Cc1nn(C)c(C)c1CN	ZINC000000158807	92/97/95/342929795	DGVBHLRORWEBLP-UHFFFAOYSA-N	1	139.202	AC	0.496	0	Anodyne	ref	ACAARO	Cc1nn(C)c(C)c1C[NH3+]	 
NCc1ccc(N2CCOCC2)cc1	ZINC000000158855	17/85/12/132178512	LTILPSKZXNIITC-UHFFFAOYSA-N	1	192.262	AC	0.982	0	Clean	ref	ACCARO	[NH3+]Cc1ccc(N2CCOCC2)cc1	 
Cn1cncc1C=O	ZINC000000158990	05/83/82/169058382	BNYKZFOZWZMEJD-UHFFFAOYSA-N	0	110.116	AC	0.233	0	Anodyne	ref	ACAARN	Cn1cncc1C=O	in-vitro
Nc1ccc2nonc2c1N	ZINC000000160421	29/57/19/169295719	SHWDQDBUVFATHY-UHFFFAOYSA-N	0	150.141	AC	0.387	0	Clean	ref	ACCARN	Nc1ccc2nonc2c1N	 
Cn1ncc(Br)c1C=O	ZINC000000161970	06/35/08/169063508	GXAHYXQWHWDEDY-UHFFFAOYSA-N	0	189.012	AC	0.995	0	Anodyne	ref	ACAARN	Cn1ncc(Br)c1C=O	 
Cn1cc(Cl)c(C=O)n1	ZINC000000163210	04/07/12/169040712	MLGDASSMRFJUMZ-UHFFFAOYSA-N	0	144.561	AC	0.886	0	Anodyne	ref	ACAARN	Cn1cc(Cl)c(C=O)n1	 
Cn1cc(Br)c(C=O)n1	ZINC000000163212	03/68/42/169036842	KGIYMMPLYIITLL-UHFFFAOYSA-N	0	189.012	AC	0.995	0	Anodyne	ref	ACAARN	Cn1cc(Br)c(C=O)n1	 
COc1ccccc1NC(=S)NN	ZINC000000163412	93/05/80/342930580	ZZRBYYMDUDFTNR-UHFFFAOYSA-N	0	197.263	AC	0.855	0	Anodyne	ref	ACAARN	COc1ccccc1NC(=S)NN	 
COC(=O)c1ccc[nH]1	ZINC000000165735	13/38/38/168133838	VONGYFFEWFJHNP-UHFFFAOYSA-N	0	125.127	AC	0.801	0	Anodyne	ref	ACAARN	COC(=O)c1ccc[nH]1	 
Cc1ccc(CN)n1C	ZINC000000165949	93/08/76/342930876	KMUHAJOXPNPERW-UHFFFAOYSA-N	0	124.187	AC	0.792	3	Anodyne	high	ACAAHN	Cc1ccc(CN)n1C	 
Cc1ccc(CN)n1C	ZINC000000165949	93/08/75/342930875	KMUHAJOXPNPERW-UHFFFAOYSA-N	1	124.187	AC	0.792	0	Anodyne	ref	ACAARO	Cc1ccc(C[NH3+])n1C	 
CC(C)(C(=O)O)n1cncn1	ZINC000000166423	34/34/26/166343426	XCYWDFDMXREMCT-UHFFFAOYSA-N	-1	155.157	AC	0.098	0	Anodyne	ref	ACAARM	CC(C)(C(=O)[O-])n1cncn1	 
CN(CCO)c1ccccn1	ZINC000000167422	93/09/13/342930913	MWGKOPUDDQZERY-UHFFFAOYSA-N	1	152.197	AC	0.51	2	Anodyne	low	ACAALO	CN(CCO)c1cccc[nH+]1	 
CN(CCO)c1ccccn1	ZINC000000167422	93/09/11/342930911	MWGKOPUDDQZERY-UHFFFAOYSA-N	0	152.197	AC	0.51	0	Anodyne	ref	ACAARN	CN(CCO)c1ccccn1	 
O=C(O)c1ccc(-n2cccn2)nc1	ZINC000000168240	35/74/22/169357422	QWFKXYLAKWFQLF-UHFFFAOYSA-N	-1	189.174	AC	0.965	0	Anodyne	ref	ACAARM	O=C([O-])c1ccc(-n2cccn2)nc1	 
Nc1n[nH]c2ncccc12	ZINC000000168464	30/33/04/169303304	LUAQTQAFUORQHV-UHFFFAOYSA-N	0	134.142	AC	0.54	1	Anodyne	mid	ACAAMN	Nc1[nH]nc2ncccc12	in-vitro
Nc1n[nH]c2ncccc12	ZINC000000168464	30/33/03/169303303	LUAQTQAFUORQHV-UHFFFAOYSA-N	0	134.142	AC	0.54	0	Anodyne	ref	ACAARN	Nc1n[nH]c2ncccc12	in-vitro
N#Cc1c[nH]c(=S)nc1N	ZINC000000169893	11/57/95/169115795	WCGUHTXQXJRNRJ-UHFFFAOYSA-N	0	152.182	AC	0.593	0	Mild	ref	ACEARN	N#Cc1c[nH]c(=S)nc1N	 
COc1c(C=O)c(C)nn1C	ZINC000000170105	22/51/31/168225131	HITOGDKGNNDJPC-UHFFFAOYSA-N	0	154.169	AC	0.55	0	Anodyne	ref	ACAARN	COc1c(C=O)c(C)nn1C	 
N[C@H](CC(=O)O)c1ccc(O)cc1	ZINC000000170331	26/38/07/169263807	JYPHNHPXFNEZBR-MRVPVSSYSA-N	0	181.191	AC	0.867	0	Anodyne	ref	ACAARN	[NH3+][C@H](CC(=O)[O-])c1ccc(O)cc1	in-man endogenous
N[C@@H](CC(=O)O)c1ccc(O)cc1	ZINC000000170333	24/34/02/169243402	JYPHNHPXFNEZBR-QMMMGPOBSA-N	0	181.191	AC	0.867	0	Anodyne	ref	ACAARN	[NH3+][C@@H](CC(=O)[O-])c1ccc(O)cc1	in-man endogenous
N[C@H](CC(=O)O)c1cccc(O)c1	ZINC000000170343	26/41/78/169264178	NYHNEKBZZXSUNO-MRVPVSSYSA-N	0	181.191	AC	0.867	0	Anodyne	ref	ACAARN	[NH3+][C@H](CC(=O)[O-])c1cccc(O)c1	 
N[C@@H](CC(=O)O)c1cccc(O)c1	ZINC000000170344	24/28/53/169242853	NYHNEKBZZXSUNO-QMMMGPOBSA-N	0	181.191	AC	0.867	0	Anodyne	ref	ACAARN	[NH3+][C@@H](CC(=O)[O-])c1cccc(O)c1	 
Cc1cc(C)n(CCC(=O)O)c(=O)n1	ZINC000000190038	93/12/05/342931205	YABWUHTZYHYWMR-UHFFFAOYSA-N	-1	196.206	AC	0.335	0	Anodyne	ref	ACAARM	Cc1cc(C)n(CCC(=O)[O-])c(=O)n1	 
O=C(O)c1ccc2c(c1)C(=O)NC2=O	ZINC000000190291	93/12/00/342931200	ARRQNZZBVOIEQQ-UHFFFAOYSA-N	-2	191.142	AC	0.268	3	Anodyne	high	ACAAHL	O=C([O-])c1ccc2c(c1)C(=O)[N-]C2=O	 
O=C(O)c1ccc2c(c1)C(=O)NC2=O	ZINC000000190291	93/11/98/342931198	ARRQNZZBVOIEQQ-UHFFFAOYSA-N	-1	191.142	AC	0.268	0	Anodyne	ref	ACAARM	O=C([O-])c1ccc2c(c1)C(=O)NC2=O	 
COC(=O)c1cccc(C(=O)OC)n1	ZINC000000190610	13/43/58/168134358	SNQQJEJPJMXYTR-UHFFFAOYSA-N	0	195.174	AC	0.655	0	Anodyne	ref	ACAARN	COC(=O)c1cccc(C(=O)OC)n1