Nc1ncc(C=O)cn1	ZINC000000249481	30/77/80/169307780	DPOYRRAYGKTRAU-UHFFFAOYSA-N	0	123.115	AB	-0.129	0	Anodyne	ref	ABAARN	Nc1ncc(C=O)cn1	 
CC1(C)O[C@H](CO)[C@@H](CO)O1	ZINC000000281675	93/29/39/342932939	INVRLGIKFANLFP-PHDIDXHHSA-N	0	162.185	AB	-0.509	0	Anodyne	ref	ABAARN	CC1(C)O[C@H](CO)[C@@H](CO)O1	in-vitro
COc1c[nH]c(=O)[nH]c1=O	ZINC000000336570	22/66/09/168226609	KELXHQACBIUYSE-UHFFFAOYSA-N	-1	142.114	AB	-0.928	3	Anodyne	high	ABAAHM	COc1c[nH]c(=O)[n-]c1=O	in-vitro
COc1c[nH]c(=O)[nH]c1=O	ZINC000000336570	22/66/06/168226606	KELXHQACBIUYSE-UHFFFAOYSA-N	0	142.114	AB	-0.928	0	Anodyne	ref	ABAARN	COc1c[nH]c(=O)[nH]c1=O	in-vitro
COc1cn[nH]c(=O)c1	ZINC000000337136	28/02/39/168280239	NRILSJUKEHQBLU-UHFFFAOYSA-N	0	126.115	AB	-0.221	0	Anodyne	ref	ABAARN	COc1cn[nH]c(=O)c1	 
OC[C@@H]1CCCNC1	ZINC000000388342	27/68/76/351276876	VUNPWIPIOOMCPT-ZCFIWIBFSA-N	1	115.176	AB	-0.022	0	Anodyne	ref	ABAARO	OC[C@@H]1CCC[NH2+]C1	 
COC(=O)C(C)(C)O	ZINC000000395639	08/02/74/168080274	XYVQFUJDGOBPQI-UHFFFAOYSA-N	0	118.132	AB	-0.07	0	Anodyne	ref	ABAARN	COC(=O)C(C)(C)O	 
O=C(O)CC[N+](=O)[O-]	ZINC000000895862	33/94/28/169339428	WBLZUCOIBUDNBV-UHFFFAOYSA-N	-1	119.076	AB	-0.262	0	Bother	ref	ABBARM	O=C([O-])CC[N+](=O)[O-]	in-man endogenous
O=c1[nH]c(O)ncc1[N+](=O)[O-]	ZINC000000967347	41/67/84/169416784	TUARVSWVPPVUGS-UHFFFAOYSA-N	0	157.085	AB	-0.616	2	Bother	low	ABBALN	O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1	in-vitro
O=c1[nH]c(O)ncc1[N+](=O)[O-]	ZINC000000967347	41/67/83/169416783	TUARVSWVPPVUGS-UHFFFAOYSA-N	-1	157.085	AB	-0.616	0	Bother	ref	ABBARM	O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1	in-vitro
Nc1cncnc1N	ZINC000000967391	30/29/96/169302996	PPAULTVPKLVLII-UHFFFAOYSA-N	0	110.12	AB	-0.359	0	Anodyne	ref	ABAARN	Nc1cncnc1N	 
N#CCC(=O)O	ZINC000001687016	21/49/10/171214910	MLIREBYILWEBDM-UHFFFAOYSA-N	-1	85.062	AB	-0.015	0	Mild	ref	ABEARM	N#CCC(=O)[O-]	in-vitro
Nc1nccc(C(=O)O)n1	ZINC000001690675	30/91/87/169309187	GKFPFLBDQJVJIH-UHFFFAOYSA-N	-1	139.114	AB	-0.243	0	Anodyne	ref	ABAARM	Nc1nccc(C(=O)[O-])n1	in-vitro
O=C1C[C@H](C(=O)O)[C@H](C(=O)O)C1	ZINC000001728795	38/22/39/169382239	CJSMOECOKYPHSC-SYDPRGILSA-N	-2	172.136	AB	-0.249	0	Anodyne	ref	ABAARL	O=C1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])C1	 
O=C1C[C@@H](C(=O)O)[C@H](C(=O)O)C1	ZINC000001728796	38/07/87/169380787	CJSMOECOKYPHSC-RFZPGFLSSA-N	-2	172.136	AB	-0.249	0	Anodyne	ref	ABAARL	O=C1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C1	 
O=C1C[C@H](C(=O)O)[C@@H](C(=O)O)C1	ZINC000001728797	31/66/64/526316664	CJSMOECOKYPHSC-WHFBIAKZSA-N	-2	172.136	AB	-0.249	0	Anodyne	ref	ABAARL	O=C1C[C@H](C(=O)[O-])[C@@H](C(=O)[O-])C1	 
CS(=O)(=O)CC#N	ZINC000001743210	29/22/43/168292243	FOTRKCAZUSJCQD-UHFFFAOYSA-N	0	119.145	AB	-0.445	0	Mild	ref	ABEARN	CS(=O)(=O)CC#N	in-vitro
Cn1cnnc1	ZINC000002015840	05/80/84/169058084	XILPCSMEKCBYFO-UHFFFAOYSA-N	0	83.094	AB	-0.185	0	Anodyne	ref	ABAARN	Cn1cnnc1	 
CC(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000002517158	31/75/01/166317501	YNYDWEIQSDFDLK-UHFFFAOYSA-N	-1	154.125	AB	-0.734	3	Anodyne	high	ABAAHM	CC(=O)c1c[nH]c(=O)[n-]c1=O	 
CC(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000002517158	31/74/98/166317498	YNYDWEIQSDFDLK-UHFFFAOYSA-N	0	154.125	AB	-0.734	0	Anodyne	ref	ABAARN	CC(=O)c1c[nH]c(=O)[nH]c1=O	 
C[C@@H](N)CCO	ZINC000002530278	36/24/31/168362431	AGMZSYQMSHMXLT-SCSAIBSYSA-N	1	89.138	AB	-0.284	0	Anodyne	ref	ABAARO	C[C@@H]([NH3+])CCO	 
COCC(=O)CC(=O)OC	ZINC000002539320	00/68/51/171006851	QGBPKJFJAVDUNC-UHFFFAOYSA-N	0	146.142	AB	-0.235	0	Anodyne	ref	ABAARN	COCC(=O)CC(=O)OC	 
FC1CNC1	ZINC000002547826	07/78/58/169077858	WQYAZBFZFIUIPL-UHFFFAOYSA-N	0	75.086	AB	-0.072	1	Anodyne	mid	ABAAMN	FC1CNC1	in-vitro
FC1CNC1	ZINC000002547826	07/78/57/169077857	WQYAZBFZFIUIPL-UHFFFAOYSA-N	1	75.086	AB	-0.072	0	Anodyne	ref	ABAARO	FC1C[NH2+]C1	in-vitro
O=C(O)C1CNC1	ZINC000002556948	33/69/70/169336970	GFZWHAAOIVMHOI-UHFFFAOYSA-N	0	101.105	AB	-0.71	0	Anodyne	ref	ABAARN	O=C([O-])C1C[NH2+]C1	in-vitro
NC1CC(C(=O)O)C1	ZINC000003647583	17/28/45/169172845	YRGRLZXBOJQQDP-UHFFFAOYSA-N	0	115.132	AB	-0.192	0	Anodyne	ref	ABAARN	[NH3+]C1CC(C(=O)[O-])C1	 
Nc1ncc([N+](=O)[O-])cn1	ZINC000003860187	30/89/48/169308948	SSHFCFRJYJIJDV-UHFFFAOYSA-N	0	140.102	AB	-0.033	0	Bother	ref	ABBARN	Nc1ncc([N+](=O)[O-])cn1	in-vitro
NCc1nnco1	ZINC000004205192	23/30/28/169233028	FLOHHSLSDRAFET-UHFFFAOYSA-N	1	99.093	AB	-0.472	1	Anodyne	mid	ABAAMO	[NH3+]Cc1nnco1	 
NCc1nnco1	ZINC000004205192	23/30/27/169233027	FLOHHSLSDRAFET-UHFFFAOYSA-N	0	99.093	AB	-0.472	0	Anodyne	ref	ABAARN	NCc1nnco1	 
O=C1C=C[C@@H](O)O1	ZINC000004521579	36/76/18/169367618	DUAZKLYNTLDKQK-VKHMYHEASA-N	0	100.073	AB	-0.582	1	Anodyne	mid	ABAAMN	O=C1C=C[C@@H](O)O1	 
O=C1C=C[C@@H](O)O1	ZINC000004521579	36/76/17/169367617	DUAZKLYNTLDKQK-VKHMYHEASA-N	0	100.073	AB	-0.582	0	Anodyne	ref	ABAARN	O=C1C=CC(O)O1	 
O=C1C=C[C@H](O)O1	ZINC000004521580	36/74/81/169367481	DUAZKLYNTLDKQK-GSVOUGTGSA-N	0	100.073	AB	-0.582	1	Anodyne	mid	ABAAMN	O=C1C=C[C@H](O)O1	 
O=C1C=C[C@H](O)O1	ZINC000004521580	36/74/79/169367479	DUAZKLYNTLDKQK-GSVOUGTGSA-N	0	100.073	AB	-0.582	0	Anodyne	ref	ABAARN	O=C1C=CC(O)O1	 
Nc1cc(=O)[nH]cn1	ZINC000008613061	28/43/61/169284361	HFMLLTVIMFEQRE-UHFFFAOYSA-N	-1	111.104	AB	-0.648	3	Anodyne	high	ABAAHM	Nc1cc(=O)[n-]cn1	in-vitro
Nc1cc(=O)[nH]cn1	ZINC000008613061	28/43/59/169284359	HFMLLTVIMFEQRE-UHFFFAOYSA-N	0	111.104	AB	-0.648	0	Anodyne	ref	ABAARN	Nc1cc(=O)[nH]cn1	in-vitro
COC(=O)c1cnc(N)nc1	ZINC000008698488	13/59/50/168135950	JVHBXKOTWYZYDF-UHFFFAOYSA-N	0	153.141	AB	-0.155	0	Anodyne	ref	ABAARN	COC(=O)c1cnc(N)nc1	 
COC(=O)c1c[nH]c(=O)cn1	ZINC000012417888	12/75/91/168127591	VNFXNPFSTYYFCZ-UHFFFAOYSA-N	0	154.125	AB	-0.444	0	Anodyne	ref	ABAARN	COC(=O)c1c[nH]c(=O)cn1	 
C[C@@](N)(CS)C(=O)O	ZINC000013525846	49/63/79/168496379	NZBONMFLYFGTAC-SCSAIBSYSA-N	0	135.188	AB	-0.282	0	Mild	ref	ABEARN	C[C@@]([NH3+])(CS)C(=O)[O-]	 
O=C(O)c1nc[nH]c1C(=O)O	ZINC000015852947	02/98/44/171029844	ZEVWQFWTGHFIDH-UHFFFAOYSA-N	-2	156.097	AB	-0.194	1	Anodyne	mid	ABAAML	O=C([O-])c1nc[nH]c1C(=O)[O-]	 
O=C(O)c1nc[nH]c1C(=O)O	ZINC000015852947	02/98/41/171029841	ZEVWQFWTGHFIDH-UHFFFAOYSA-N	-2	156.097	AB	-0.194	0	Anodyne	ref	ABAARL	O=C([O-])c1[n-]c[nH+]c1C(=O)[O-]	 
NC1COC1	ZINC000016083064	03/05/40/171030540	OJEOJUQOECNDND-UHFFFAOYSA-N	0	73.095	AB	-0.656	3	Anodyne	high	ABAAHN	NC1COC1	 
NC1COC1	ZINC000016083064	03/05/39/171030539	OJEOJUQOECNDND-UHFFFAOYSA-N	1	73.095	AB	-0.656	0	Anodyne	ref	ABAARO	[NH3+]C1COC1	 
N#CC1CNC1	ZINC000016696899	09/30/49/169093049	PBIUUJCEMUAWJJ-UHFFFAOYSA-N	0	82.106	AB	-0.271	1	Mild	mid	ABEAMN	N#CC1CNC1	 
N#CC1CNC1	ZINC000016696899	09/30/47/169093047	PBIUUJCEMUAWJJ-UHFFFAOYSA-N	1	82.106	AB	-0.271	0	Mild	ref	ABEARO	N#CC1C[NH2+]C1	 
Nc1ncc[nH]c1=O	ZINC000017061495	30/87/25/169308725	KQLHRXQKORXSTC-UHFFFAOYSA-N	0	111.104	AB	-0.648	0	Anodyne	ref	ABAARN	Nc1ncc[nH]c1=O	 
C[C@H](N)CCO	ZINC000019092057	05/06/03/343050603	AGMZSYQMSHMXLT-BYPYZUCNSA-N	1	89.138	AB	-0.284	0	Anodyne	ref	ABAARO	C[C@H]([NH3+])CCO	 
Cn1cc(N)ccc1=O	ZINC000019268390	04/02/28/169040228	OQHLYZTVUZZSRR-UHFFFAOYSA-N	0	124.143	AB	-0.032	0	Anodyne	ref	ABAARN	Cn1cc(N)ccc1=O	 
C[C@H](N)CN	ZINC000019366144	05/33/39/343053339	AOHJOMMDDJHIJH-VKHMYHEASA-N	1	74.127	AB	-0.708	1	Anodyne	mid	ABAAMO	C[C@H](N)C[NH3+]	in-man endogenous
C[C@H](N)CN	ZINC000019366144	05/33/38/343053338	AOHJOMMDDJHIJH-VKHMYHEASA-N	2	74.127	AB	-0.708	1	Anodyne	mid	ABAAMP	C[C@H]([NH3+])C[NH3+]	in-man endogenous
C[C@H](N)CN	ZINC000019366144	05/33/35/343053335	AOHJOMMDDJHIJH-VKHMYHEASA-N	1	74.127	AB	-0.708	0	Anodyne	ref	ABAARO	C[C@H]([NH3+])CN	in-man endogenous
CC(C)(N)CN	ZINC000019366925	38/94/64/351389464	OPCJOXGBLDJWRM-UHFFFAOYSA-N	1	88.154	AB	-0.318	3	Anodyne	high	ABAAHO	CC(C)(N)C[NH3+]	in-vitro
CC(C)(N)CN	ZINC000019366925	38/94/63/351389463	OPCJOXGBLDJWRM-UHFFFAOYSA-N	2	88.154	AB	-0.318	1	Anodyne	mid	ABAAMP	CC(C)([NH3+])C[NH3+]	in-vitro
CC(C)(N)CN	ZINC000019366925	38/94/59/351389459	OPCJOXGBLDJWRM-UHFFFAOYSA-N	1	88.154	AB	-0.318	0	Anodyne	ref	ABAARO	CC(C)([NH3+])CN	in-vitro
O=S1(=O)CCNCC1	ZINC000019737039	03/60/32/171036032	NDOVLWQBFFJETK-UHFFFAOYSA-N	0	135.188	AB	-0.996	0	Anodyne	ref	ABAARN	O=S1(=O)CCNCC1	 
NCCCP(=O)(O)O	ZINC000019737048	18/48/35/169184835	GSZQTIFGANBTNF-UHFFFAOYSA-N	-1	139.091	AB	-0.487	3	Anodyne	high	ABAAHM	[NH3+]CCCP(=O)([O-])[O-]	metabolite in-vivo
NCCCP(=O)(O)O	ZINC000019737048	18/48/33/169184833	GSZQTIFGANBTNF-UHFFFAOYSA-N	0	139.091	AB	-0.487	1	Anodyne	mid	ABAAMN	[NH3+]CCC[P@](=O)([O-])O	metabolite in-vivo
NCCCP(=O)(O)O	ZINC000019737048	18/48/32/169184832	GSZQTIFGANBTNF-UHFFFAOYSA-N	0	139.091	AB	-0.487	0	Anodyne	ref	ABAARN	[NH3+]CCC[P@@](=O)([O-])O	metabolite in-vivo
NC(=O)c1cccc(CO)n1	ZINC000020358118	16/51/80/169165180	UMCXCEKIEZBYHD-UHFFFAOYSA-N	0	152.153	AB	-0.327	0	Anodyne	ref	ABAARN	NC(=O)c1cccc(CO)n1	 
CCOC(=O)c1cc(=O)[nH]cn1	ZINC000021982432	36/99/73/167369973	RDEDWQDJPRDEBZ-UHFFFAOYSA-N	-1	168.152	AB	-0.053	3	Anodyne	high	ABAAHM	CCOC(=O)c1cc(=O)[n-]cn1	 
CCOC(=O)c1cc(=O)[nH]cn1	ZINC000021982432	36/99/71/167369971	RDEDWQDJPRDEBZ-UHFFFAOYSA-N	0	168.152	AB	-0.053	0	Anodyne	ref	ABAARN	CCOC(=O)c1cc(=O)[nH]cn1	 
C1CN(C2COC2)CCN1	ZINC000023891114	09/47/01/166094701	AOYSLJHKVBSXRU-UHFFFAOYSA-N	1	142.202	AB	-0.71	0	Anodyne	ref	ABAARO	C1CN(C2COC2)CC[NH2+]1	 
O=C1COC1	ZINC000030678251	37/99/39/169379939	ROADCYAOHVSOLQ-UHFFFAOYSA-N	0	72.063	AB	-0.414	0	Anodyne	ref	ABAARN	O=C1COC1	 
C1NCC12CNC2	ZINC000032914872	11/01/21/166110121	UDSAJFSYJMHNFI-UHFFFAOYSA-N	1	98.149	AB	-0.821	1	Anodyne	mid	ABAAMO	C1NCC12C[NH2+]C2	 
C1NCC12CNC2	ZINC000032914872	11/01/15/166110115	UDSAJFSYJMHNFI-UHFFFAOYSA-N	2	98.149	AB	-0.821	0	Anodyne	ref	ABAARP	C1[NH2+]CC12C[NH2+]C2	 
N[C@@H]1CC[C@@H](O)C1	ZINC000033358875	25/58/80/169255880	YHFYRVZIONNYSM-RFZPGFLSSA-N	1	101.149	AB	-0.142	0	Anodyne	ref	ABAARO	[NH3+][C@@H]1CC[C@@H](O)C1	 
OC1COC1	ZINC000033359293	43/05/50/351430550	QMLWSAXEQSBAAQ-UHFFFAOYSA-N	0	74.079	AB	-0.623	0	Anodyne	ref	ABAARN	OC1COC1	 
N#C[C@@H]1CNCCO1	ZINC000034732645	10/81/35/169108135	HAASCECTXNYFCI-RXMQYKEDSA-N	1	112.132	AB	-0.502	2	Mild	low	ABEALO	N#C[C@@H]1C[NH2+]CCO1	 
N#C[C@@H]1CNCCO1	ZINC000034732645	10/81/33/169108133	HAASCECTXNYFCI-RXMQYKEDSA-N	0	112.132	AB	-0.502	0	Mild	ref	ABEARN	N#C[C@@H]1CNCCO1	 
N#C[C@H]1CNCCO1	ZINC000034732649	11/29/13/169112913	HAASCECTXNYFCI-YFKPBYRVSA-N	1	112.132	AB	-0.502	2	Mild	low	ABEALO	N#C[C@H]1C[NH2+]CCO1	 
N#C[C@H]1CNCCO1	ZINC000034732649	11/29/10/169112910	HAASCECTXNYFCI-YFKPBYRVSA-N	1	112.132	AB	-0.502	0	Mild	ref	ABEARO	N#C[C@H]1CNCCO1	 
C[C@@H](N)CN	ZINC000038232975	36/32/25/168363225	AOHJOMMDDJHIJH-GSVOUGTGSA-N	1	74.127	AB	-0.708	1	Anodyne	mid	ABAAMO	C[C@@H](N)C[NH3+]	in-man endogenous
C[C@@H](N)CN	ZINC000038232975	36/32/23/168363223	AOHJOMMDDJHIJH-GSVOUGTGSA-N	2	74.127	AB	-0.708	1	Anodyne	mid	ABAAMP	C[C@@H]([NH3+])C[NH3+]	in-man endogenous
C[C@@H](N)CN	ZINC000038232975	36/32/21/168363221	AOHJOMMDDJHIJH-GSVOUGTGSA-N	1	74.127	AB	-0.708	0	Anodyne	ref	ABAARO	C[C@@H]([NH3+])CN	in-man endogenous
NCC1COC1	ZINC000044682105	09/13/75/171091375	KTHZBRAXOLUNBN-UHFFFAOYSA-N	1	87.122	AB	-0.409	0	Anodyne	ref	ABAARO	[NH3+]CC1COC1	 
C[S@@](=O)O	ZINC000056870868	10/03/74/171100374	XNEFVTBPCXGIRX-UHFFFAOYSA-N	-1	80.108	AB	-0.162	0	Anodyne	ref	ABAARM	CS(=O)[O-]	in-vitro
OCC1COC1	ZINC000057340895	57/87/92/351578792	SWYHWLFHDVMLHO-UHFFFAOYSA-N	0	88.106	AB	-0.375	0	Anodyne	ref	ABAARN	OCC1COC1	 
CC(C)(C)OC(=O)[C@H](O)C1CNC1	ZINC000059268645	36/98/49/166369849	NNWGIGWQHUEPEW-SSDOTTSWSA-N	1	187.239	AB	-0.092	0	Anodyne	ref	ABABRO	CC(C)(C)OC(=O)[C@H](O)C1C[NH2+]C1	 
CC(C)(C)OC(=O)[C@@H](O)C1CNC1	ZINC000059268648	37/06/84/166370684	NNWGIGWQHUEPEW-ZETCQYMHSA-N	1	187.239	AB	-0.092	0	Anodyne	ref	ABABRO	CC(C)(C)OC(=O)[C@@H](O)C1C[NH2+]C1	 
O=C1CNCCO1	ZINC000064033578	37/84/04/169378404	ZQHJAAMMKABEBS-UHFFFAOYSA-N	0	101.105	AB	-0.867	0	Anodyne	ref	ABAARN	O=C1CNCCO1	 
NNC1CCOCC1	ZINC000089222928	23/71/25/169237125	CMXVPHSHKFQSHM-UHFFFAOYSA-N	0	116.164	AB	-0.371	0	Anodyne	ref	ABAARN	NNC1CCOCC1