Nc1ncnc2[nH]cnc12	ZINC000000000882	31/04/70/169310470	GFFGJBXGBJISGV-UHFFFAOYSA-N	0	135.13	AB	-0.065	1	Anodyne	mid	ABAAMN	Nc1ncnc2[nH]cnc12	fda endogenous
Nc1ncnc2[nH]cnc12	ZINC000000000882	31/04/69/169310469	GFFGJBXGBJISGV-UHFFFAOYSA-N	0	135.13	AB	-0.065	0	Anodyne	ref	ABAARN	Nc1ncnc2nc[nH]c12	fda endogenous
NNC(=O)c1ccccn1	ZINC000000010573	17/67/82/560176782	BAQLNPIEFOYKNB-UHFFFAOYSA-N	0	137.142	AB	-0.315	0	Reactive	ref	ABGARN	NNC(=O)c1ccccn1	in-vitro
Cn1cc(CN)cn1	ZINC000000032356	03/87/02/169038702	KFTRXTSNTQSGNE-UHFFFAOYSA-N	0	111.148	AB	-0.121	3	Anodyne	high	ABAAHN	Cn1cc(CN)cn1	 
Cn1cc(CN)cn1	ZINC000000032356	03/87/00/169038700	KFTRXTSNTQSGNE-UHFFFAOYSA-N	1	111.148	AB	-0.121	0	Anodyne	ref	ABAARO	Cn1cc(C[NH3+])cn1	 
CC(=O)CC(=O)N1CCOCC1	ZINC000000061072	23/93/09/166239309	RKPILPRSNWEZJV-UHFFFAOYSA-N	0	171.196	AB	-0.176	0	Anodyne	ref	ABAARN	CC(=O)CC(=O)N1CCOCC1	 
NNS(=O)(=O)c1ccc(F)cc1	ZINC000000067361	23/70/72/169237072	UZSHFUWBHXJQAR-UHFFFAOYSA-N	0	190.199	AB	-0.022	0	Anodyne	ref	ABAARN	NNS(=O)(=O)c1ccc(F)cc1	 
O=C(O)CC[C@@H]1NC(=O)NC1=O	ZINC000000112609	33/91/14/169339114	VWFWNXQAMGDPGG-VKHMYHEASA-N	-2	172.14	AB	-0.941	3	Anodyne	high	ABAAHL	O=C([O-])CC[C@@H]1NC(=O)[N-]C1=O	in-man endogenous
O=C(O)CC[C@@H]1NC(=O)NC1=O	ZINC000000112609	33/91/13/169339113	VWFWNXQAMGDPGG-VKHMYHEASA-N	-2	172.14	AB	-0.941	0	Anodyne	ref	ABAARL	O=C([O-])CC[C@@H]1NC(=O)NC1=O	in-man endogenous
O=C(O)CC[C@H]1NC(=O)NC1=O	ZINC000000112611	33/88/99/169338899	VWFWNXQAMGDPGG-GSVOUGTGSA-N	-2	172.14	AB	-0.941	3	Anodyne	high	ABAAHL	O=C([O-])CC[C@H]1NC(=O)[N-]C1=O	in-man endogenous
O=C(O)CC[C@H]1NC(=O)NC1=O	ZINC000000112611	33/88/98/169338898	VWFWNXQAMGDPGG-GSVOUGTGSA-N	-1	172.14	AB	-0.941	0	Anodyne	ref	ABAARM	O=C([O-])CC[C@H]1NC(=O)NC1=O	in-man endogenous
NNC(=O)c1ccc(O)cc1	ZINC000000122698	17/73/66/560177366	ZMZGIVVRBMFZSG-UHFFFAOYSA-N	-1	152.153	AB	-0.004	3	Reactive	high	ABGAHM	NNC(=O)c1ccc([O-])cc1	in-vitro
NNC(=O)c1ccc(O)cc1	ZINC000000122698	17/73/65/560177365	ZMZGIVVRBMFZSG-UHFFFAOYSA-N	0	152.153	AB	-0.004	0	Reactive	ref	ABGARN	NNC(=O)c1ccc(O)cc1	in-vitro
N#CCC(=O)N1CCOCC1	ZINC000000143700	09/32/46/169093246	AUZPMUJGZZSMCP-UHFFFAOYSA-N	0	154.169	AB	-0.241	0	Mild	ref	ABEARN	N#CCC(=O)N1CCOCC1	 
NNc1ccc(S(N)(=O)=O)cc1	ZINC000000152965	92/85/43/342928543	NBJSNAGTUCWQRO-UHFFFAOYSA-N	0	187.224	AB	-0.38	0	Anodyne	ref	ABAARN	NNc1ccc(S(N)(=O)=O)cc1	in-vivo
N=C(N)N1CCCC1	ZINC000000160882	13/73/16/169137316	PIGIRWPZTWLVLB-UHFFFAOYSA-N	1	113.164	AB	-0.024	0	Anodyne	ref	ABAARO	NC(=[NH2+])N1CCCC1	 
OCC1CCNCC1	ZINC000000161414	42/41/23/169424123	XBXHCBLBYQEYTI-UHFFFAOYSA-N	1	115.176	AB	-0.022	0	Anodyne	ref	ABAARO	OCC1CC[NH2+]CC1	 
COc1nc(C)nc(N)n1	ZINC000000193078	28/28/24/168282824	NXFQWRWXEYTOTK-UHFFFAOYSA-N	0	140.146	AB	-0.229	0	Anodyne	ref	ABAARN	COc1nc(C)nc(N)n1	in-vitro
CC1=NNC(=O)[C@@H]1CCC(=O)O	ZINC000000265297	93/24/58/342932458	QXCDEFDXIXQKDJ-RXMQYKEDSA-N	-2	170.168	AB	-0.027	3	Anodyne	high	ABAAHL	Cc1[n-][nH]c(=O)c1CCC(=O)[O-]	 
CC1=NNC(=O)[C@@H]1CCC(=O)O	ZINC000000265297	93/24/57/342932457	QXCDEFDXIXQKDJ-RXMQYKEDSA-N	-1	170.168	AB	-0.027	0	Anodyne	ref	ABAARM	Cc1[nH][nH]c(=O)c1CCC(=O)[O-]	 
O=C(O)CCC(=O)N1CCOCC1	ZINC000000294572	93/29/61/342932961	OJFWUNYQLGJYEO-UHFFFAOYSA-N	-1	187.195	AB	-0.29	0	Anodyne	ref	ABAARM	O=C([O-])CCC(=O)N1CCOCC1	 
COc1ccnc(NN)n1	ZINC000000330579	28/04/12/168280412	HXQPYFMXCAIHAB-UHFFFAOYSA-N	-1	140.146	AB	-0.229	3	Anodyne	high	ABAAHM	COc1cc[n-]c(=NN)n1	 
COc1ccnc(NN)n1	ZINC000000330579	28/04/09/168280409	HXQPYFMXCAIHAB-UHFFFAOYSA-N	1	140.146	AB	-0.229	0	Anodyne	ref	ABAARO	COc1cc[nH+]c(NN)n1	 
O=C(O)Cn1ccc(=O)cc1	ZINC000000331912	34/50/33/169345033	PWCMMIXFOFNOAZ-UHFFFAOYSA-N	-1	153.137	AB	-0.067	0	Anodyne	ref	ABAARM	O=C([O-])Cn1ccc(=O)cc1	 
Cc1cc(C(=O)NN)no1	ZINC000000336098	17/79/27/560177927	MKVLYUIHTXXSHQ-UHFFFAOYSA-N	0	141.13	AB	-0.413	0	Reactive	ref	ABGARN	Cc1cc(C(=O)NN)no1	in-vitro
NCCc1cnc[nH]1	ZINC000000388081	19/86/97/169198697	NTYJJOPFIAHURM-UHFFFAOYSA-N	2	111.148	AB	-0.089	2	Anodyne	low	ABAALP	[NH3+]CCc1c[nH]c[nH+]1	fda endogenous
NCCc1cnc[nH]1	ZINC000000388081	19/86/95/169198695	NTYJJOPFIAHURM-UHFFFAOYSA-N	2	111.148	AB	-0.089	2	Anodyne	low	ABAALP	[NH3+]CCc1c[nH+]c[nH]1	fda endogenous
NCCc1cnc[nH]1	ZINC000000388081	19/86/94/169198694	NTYJJOPFIAHURM-UHFFFAOYSA-N	1	111.148	AB	-0.089	0	Anodyne	ref	ABAARO	[NH3+]CCc1c[nH]cn1	fda endogenous
N#CN1CCOCC1	ZINC000000407026	10/54/45/169105445	BOQOXLAQTDFJKU-UHFFFAOYSA-N	0	112.132	AB	-0.2	0	Anodyne	ref	ABAARN	N#CN1CCOCC1	 
CNCC1OCCO1	ZINC000000409249	93/91/89/342939189	ZCCPVTVGEQLONB-UHFFFAOYSA-N	0	117.148	AB	-0.421	3	Anodyne	high	ABAAHN	CNCC1OCCO1	 
CNCC1OCCO1	ZINC000000409249	93/91/88/342939188	ZCCPVTVGEQLONB-UHFFFAOYSA-N	0	117.148	AB	-0.421	0	Anodyne	ref	ABAARN	C[NH2+]CC1OCCO1	 
CC(C)OC[C@H](O)CN	ZINC000000524917	94/07/28/342940728	JYUZUSPLWIAHDJ-ZCFIWIBFSA-N	1	133.191	AB	-0.269	0	Anodyne	ref	ABAARO	CC(C)OC[C@H](O)C[NH3+]	 
CC(C)OC[C@@H](O)CN	ZINC000000524919	94/07/61/342940761	JYUZUSPLWIAHDJ-LURJTMIESA-N	1	133.191	AB	-0.269	0	Anodyne	ref	ABAARO	CC(C)OC[C@@H](O)C[NH3+]	 
O=C(O)Cn1cccnc1=O	ZINC000000819020	34/51/84/169345184	KBXHYBZGGLURJU-UHFFFAOYSA-N	-1	154.125	AB	-0.672	0	Anodyne	ref	ABAARM	O=C([O-])Cn1cccnc1=O	 
NCCn1cccn1	ZINC000000873902	20/11/43/169201143	UIWDESVQLUNCRV-UHFFFAOYSA-N	1	111.148	AB	-0.158	0	Anodyne	ref	ABAARO	[NH3+]CCn1cccn1	 
NC[C@H]1COCCO1	ZINC000000874073	21/71/05/169217105	PREOONMJIVUPMI-YFKPBYRVSA-N	1	117.148	AB	-0.64	0	Anodyne	ref	ABAARO	[NH3+]C[C@H]1COCCO1	 
NC[C@@H]1COCCO1	ZINC000000874074	20/94/70/169209470	PREOONMJIVUPMI-RXMQYKEDSA-N	1	117.148	AB	-0.64	0	Anodyne	ref	ABAARO	[NH3+]C[C@@H]1COCCO1	 
NCCS(=O)(=O)N1CCCC1	ZINC000000874606	19/16/17/169191617	JRFULQLOOJLLNB-UHFFFAOYSA-N	0	178.257	AB	-0.629	3	Anodyne	high	ABAAHN	NCCS(=O)(=O)N1CCCC1	 
NCCS(=O)(=O)N1CCCC1	ZINC000000874606	19/16/15/169191615	JRFULQLOOJLLNB-UHFFFAOYSA-N	1	178.257	AB	-0.629	0	Anodyne	ref	ABAARO	[NH3+]CCS(=O)(=O)N1CCCC1	 
Nc1nonc1C(=O)O	ZINC000000967421	31/23/71/169312371	YOXIXLVJYMCCIB-UHFFFAOYSA-N	-1	129.075	AB	-0.65	0	Anodyne	ref	ABAARM	Nc1nonc1C(=O)[O-]	 
COc1nonc1N	ZINC000000967422	29/08/04/168290804	BZXHBVIPEFVWOR-UHFFFAOYSA-N	0	115.092	AB	-0.34	0	Anodyne	ref	ABAARN	COc1nonc1N	 
Cn1nc(C(=O)O)cc1C(=O)O	ZINC000000967444	06/18/04/169061804	MFKWUVYTAQKQMF-UHFFFAOYSA-N	-2	170.124	AB	-0.184	0	Anodyne	ref	ABAARL	Cn1nc(C(=O)[O-])cc1C(=O)[O-]	 
O=C(O)[C@@H]1CSCN1	ZINC000000967473	34/91/26/169349126	DZLNHFMRPBPULJ-VKHMYHEASA-N	-1	133.172	AB	-0.266	1	Anodyne	mid	ABAAMM	O=C([O-])[C@@H]1CSCN1	world
O=C(O)[C@@H]1CSCN1	ZINC000000967473	34/91/25/169349125	DZLNHFMRPBPULJ-VKHMYHEASA-N	0	133.172	AB	-0.266	0	Anodyne	ref	ABAARN	O=C([O-])[C@@H]1CSC[NH2+]1	world
O=C(O)[C@H]1CSCN1	ZINC000000967474	35/41/02/169354102	DZLNHFMRPBPULJ-GSVOUGTGSA-N	-1	133.172	AB	-0.266	1	Anodyne	mid	ABAAMM	O=C([O-])[C@H]1CSCN1	world
O=C(O)[C@H]1CSCN1	ZINC000000967474	35/41/00/169354100	DZLNHFMRPBPULJ-GSVOUGTGSA-N	0	133.172	AB	-0.266	0	Anodyne	ref	ABAARN	O=C([O-])[C@H]1CSC[NH2+]1	world
Cc1nnc(C)n1N	ZINC000001049738	94/31/86/342943186	MIIKMZAVLKMOFM-UHFFFAOYSA-N	0	112.136	AB	-0.391	0	Anodyne	ref	ABAARN	Cc1nnc(C)n1N	 
N#Cc1nonc1N	ZINC000001063089	94/33/23/342943323	SJAYVHFNURJLAG-UHFFFAOYSA-N	0	110.076	AB	-0.477	0	Mild	ref	ABEARN	N#Cc1nonc1N	 
Cc1nc([N+](=O)[O-])cn1CC(N)=O	ZINC000001065520	95/38/04/168953804	QVGYPSRFTKMRDD-UHFFFAOYSA-N	0	184.155	AB	-0.415	0	Bother	ref	ABBARN	Cc1nc([N+](=O)[O-])cn1CC(N)=O	 
O=C(O)c1nc2ncccn2n1	ZINC000001076023	94/31/75/342943175	SIJYLNWLBGNWSS-UHFFFAOYSA-N	-1	164.124	AB	-0.177	0	Anodyne	ref	ABAARM	O=C([O-])c1nc2ncccn2n1	in-vitro
NN1C(=O)CSC1=S	ZINC000001083111	23/20/92/169232092	ZBUUHLDYMKTVLT-UHFFFAOYSA-N	0	148.212	AB	-0.28	0	Clean	ref	ABCARN	NN1C(=O)CSC1=S	 
NC(=O)c1cc([N+](=O)[O-])[nH]n1	ZINC000001083683	99/71/79/170997179	ZYIOOQWZZPEWHL-UHFFFAOYSA-N	0	156.101	AB	-0.583	0	Bother	ref	ABBARN	NC(=O)c1cc([N+](=O)[O-])n[nH]1	 
COC(=O)Cn1cnc([N+](=O)[O-])n1	ZINC000001085585	09/87/79/168098779	XBISXCYXLGZZFH-UHFFFAOYSA-N	0	186.127	AB	-0.641	0	Bother	ref	ABBARN	COC(=O)Cn1cnc([N+](=O)[O-])n1	 
O=C(O)c1ccc(=O)[nH]n1	ZINC000001087916	35/73/79/169357379	GIFSROMQVPUQFK-UHFFFAOYSA-N	-1	140.098	AB	-0.532	0	Anodyne	ref	ABAARM	O=C([O-])c1ccc(=O)[nH]n1	 
O=C(O)CCn1cnnn1	ZINC000001088365	34/02/63/169340263	WMTYEYUOSFTJBH-UHFFFAOYSA-N	-1	142.118	AB	-0.852	0	Anodyne	ref	ABAARM	O=C([O-])CCn1cnnn1	 
O=C(O)Cn1cc([N+](=O)[O-])cn1	ZINC000001103252	34/47/31/169344731	KUJDGSFHKVQDQL-UHFFFAOYSA-N	-1	171.112	AB	-0.124	0	Bother	ref	ABBARM	O=C([O-])Cn1cc([N+](=O)[O-])cn1	 
NCc1ncc[nH]1	ZINC000001235120	23/09/07/169230907	CRZDNISJUXVSKX-UHFFFAOYSA-N	0	97.121	AB	-0.132	1	Anodyne	mid	ABAAMN	NCc1ncc[nH]1	 
NCc1ncc[nH]1	ZINC000001235120	23/09/05/169230905	CRZDNISJUXVSKX-UHFFFAOYSA-N	1	97.121	AB	-0.132	0	Anodyne	ref	ABAARO	[NH3+]Cc1ncc[nH]1	 
O=C(O)CCN1CCOCC1	ZINC000001235155	33/85/68/169338568	YUYHRSGXZZVNMS-UHFFFAOYSA-N	-1	159.185	AB	-0.207	1	Anodyne	mid	ABAAMM	O=C([O-])CCN1CCOCC1	 
O=C(O)CCN1CCOCC1	ZINC000001235155	33/85/67/169338567	YUYHRSGXZZVNMS-UHFFFAOYSA-N	0	159.185	AB	-0.207	0	Anodyne	ref	ABAARN	O=C([O-])CC[NH+]1CCOCC1	 
Cc1nonc1N	ZINC000001295959	00/46/31/169004631	QIEJLLIYONRHBH-UHFFFAOYSA-N	0	99.093	AB	-0.04	0	Anodyne	ref	ABAARN	Cc1nonc1N	 
N=C(N)c1ccc[nH]c1=O	ZINC000001442790	14/18/06/169141806	QZTKIXAQVKCAFG-UHFFFAOYSA-N	1	137.142	AB	-0.341	0	Anodyne	ref	ABAARO	NC(=[NH2+])c1ccc[nH]c1=O	 
N=C(N)c1cnccn1	ZINC000001442804	14/19/86/169141986	CEEVRMDYKKNRAW-UHFFFAOYSA-N	0	122.131	AB	-0.239	1	Anodyne	mid	ABAAMN	N=C(N)c1cnccn1	 
N=C(N)c1cnccn1	ZINC000001442804	14/19/84/169141984	CEEVRMDYKKNRAW-UHFFFAOYSA-N	1	122.131	AB	-0.239	0	Anodyne	ref	ABAARO	NC(=[NH2+])c1cnccn1	 
N=C(N)NC1CC1	ZINC000001458849	13/84/92/169138492	AYTUUEWDUBHMBC-UHFFFAOYSA-N	1	99.137	AB	-0.368	0	Anodyne	ref	ABAARO	NC(=[NH2+])NC1CC1	 
NCCC[C@H](N)C(=O)O	ZINC000001532530	18/43/81/169184381	AHLPHDHHMVZTML-BYPYZUCNSA-N	1	132.163	AB	-0.863	0	Anodyne	ref	ABAARO	[NH3+]CCC[C@H]([NH3+])C(=O)[O-]	world endogenous
NCCC[C@@H](N)C(=O)O	ZINC000001532678	18/52/73/169185273	AHLPHDHHMVZTML-SCSAIBSYSA-N	1	132.163	AB	-0.863	0	Anodyne	ref	ABAARO	[NH3+]CCC[C@@H]([NH3+])C(=O)[O-]	world endogenous
NCCn1ccnc1	ZINC000001563631	20/19/18/169201918	YCIRHAGYEUJTFH-UHFFFAOYSA-N	2	111.148	AB	-0.158	2	Anodyne	low	ABAALP	[NH3+]CCn1cc[nH+]c1	 
NCCn1ccnc1	ZINC000001563631	20/19/15/169201915	YCIRHAGYEUJTFH-UHFFFAOYSA-N	1	111.148	AB	-0.158	0	Anodyne	ref	ABAARO	[NH3+]CCn1ccnc1	 
C#CC(=O)OC	ZINC000001564788	01/16/77/166011677	IMAKHNTVDGLIRY-UHFFFAOYSA-N	0	84.074	AB	-0.207	0	Mild	ref	ABEARN	C#CC(=O)OC	 
CCOC(=O)[C@H]1C[C@@H](O)CN1	ZINC000001583321	36/44/11/167364411	JMHQESARJMGVCZ-PHDIDXHHSA-N	1	159.185	AB	-0.728	2	Anodyne	low	ABAALO	CCOC(=O)[C@H]1C[C@@H](O)C[NH2+]1	 
CCOC(=O)[C@H]1C[C@@H](O)CN1	ZINC000001583321	36/44/08/167364408	JMHQESARJMGVCZ-PHDIDXHHSA-N	0	159.185	AB	-0.728	0	Anodyne	ref	ABAARN	CCOC(=O)[C@H]1C[C@@H](O)CN1	 
CCOC(=O)[C@@H]1C[C@@H](O)CN1	ZINC000001583322	35/40/07/167354007	JMHQESARJMGVCZ-RITPCOANSA-N	1	159.185	AB	-0.728	2	Anodyne	low	ABAALO	CCOC(=O)[C@@H]1C[C@@H](O)C[NH2+]1	 
CCOC(=O)[C@@H]1C[C@@H](O)CN1	ZINC000001583322	35/40/06/167354006	JMHQESARJMGVCZ-RITPCOANSA-N	0	159.185	AB	-0.728	0	Anodyne	ref	ABAARN	CCOC(=O)[C@@H]1C[C@@H](O)CN1	 
CCOC(=O)[C@H]1C[C@H](O)CN1	ZINC000001583323	36/48/99/167364899	JMHQESARJMGVCZ-NTSWFWBYSA-N	1	159.185	AB	-0.728	2	Anodyne	low	ABAALO	CCOC(=O)[C@H]1C[C@H](O)C[NH2+]1	 
CCOC(=O)[C@H]1C[C@H](O)CN1	ZINC000001583323	36/48/96/167364896	JMHQESARJMGVCZ-NTSWFWBYSA-N	0	159.185	AB	-0.728	0	Anodyne	ref	ABAARN	CCOC(=O)[C@H]1C[C@H](O)CN1	 
CCOC(=O)[C@@H]1C[C@H](O)CN1	ZINC000001583324	35/49/45/167354945	JMHQESARJMGVCZ-WDSKDSINSA-N	1	159.185	AB	-0.728	2	Anodyne	low	ABAALO	CCOC(=O)[C@@H]1C[C@H](O)C[NH2+]1	 
CCOC(=O)[C@@H]1C[C@H](O)CN1	ZINC000001583324	35/49/44/167354944	JMHQESARJMGVCZ-WDSKDSINSA-N	0	159.185	AB	-0.728	0	Anodyne	ref	ABAARN	CCOC(=O)[C@@H]1C[C@H](O)CN1	 
CCC(=O)NCC(=O)O	ZINC000001606052	95/15/99/342951599	WOMAZEJKVZLLFE-UHFFFAOYSA-N	-1	131.131	AB	-0.403	0	Anodyne	ref	ABAARM	CCC(=O)NCC(=O)[O-]	in-man endogenous
CNC(=O)CC#N	ZINC000001679000	95/75/62/342957562	LIHUTSFYFGCWQP-UHFFFAOYSA-N	0	98.105	AB	-0.354	0	Mild	ref	ABEARN	CNC(=O)CC#N	 
O=C(O)CN1C(=O)CCC1=O	ZINC000001688945	33/97/50/169339750	ZQBWYXZRSMMISZ-UHFFFAOYSA-N	-1	157.125	AB	-0.78	0	Anodyne	ref	ABAARM	O=C([O-])CN1C(=O)CCC1=O	 
CCS(=O)(=O)CCO	ZINC000001690290	43/17/31/167431731	LJNDRJPZYNGSKZ-UHFFFAOYSA-N	0	138.188	AB	-0.587	0	Anodyne	ref	ABAARN	CCS(=O)(=O)CCO	 
C[C@H](CN)CCN	ZINC000001851596	96/52/20/342965220	GGQJPAQXCYUEKB-YFKPBYRVSA-N	2	102.181	AB	-0.07	0	Anodyne	ref	ABAARP	C[C@H](C[NH3+])CC[NH3+]	 
O=C(O)CN1CCOCC1	ZINC000001853454	33/99/44/169339944	VIWZVFVJPXTXPA-UHFFFAOYSA-N	0	145.158	AB	-0.597	2	Anodyne	low	ABAALN	O=C([O-])C[NH+]1CCOCC1	world
O=C(O)CN1CCOCC1	ZINC000001853454	33/99/43/169339943	VIWZVFVJPXTXPA-UHFFFAOYSA-N	-1	145.158	AB	-0.597	0	Anodyne	ref	ABAARM	O=C([O-])CN1CCOCC1	world
Nc1ccc(C(=O)NCCO)cc1	ZINC000002026393	29/18/23/169291823	YECHMIOBPCMIGF-UHFFFAOYSA-N	0	180.207	AB	-0.009	0	Anodyne	ref	ABAARN	Nc1ccc(C(=O)NCCO)cc1	 
Cn1cncn1	ZINC000002034214	05/80/08/169058008	MWZDIEIXRBWPLG-UHFFFAOYSA-N	0	83.094	AB	-0.185	0	Anodyne	ref	ABAARN	Cn1cncn1	in-vitro
CN1CCNCC1=O	ZINC000002146064	97/02/21/342970221	KJCIMSSFGUGTGA-UHFFFAOYSA-N	1	114.148	AB	-0.952	1	Anodyne	mid	ABAAMO	CN1CC[NH2+]CC1=O	in-vitro
CN1CCNCC1=O	ZINC000002146064	97/02/19/342970219	KJCIMSSFGUGTGA-UHFFFAOYSA-N	0	114.148	AB	-0.952	0	Anodyne	ref	ABAARN	CN1CCNCC1=O	in-vitro
O=[N+]([O-])n1cccn1	ZINC000002146824	00/50/15/171005015	TYNVOQYGXDUHRX-UHFFFAOYSA-N	0	113.076	AB	-0.077	0	Anodyne	ref	ABAARN	O=[N+]([O-])n1cccn1	 
N#CCC(=O)NCCO	ZINC000002170505	09/33/91/169093391	JBFRGXRQXZOZTA-UHFFFAOYSA-N	0	128.131	AB	-0.991	0	Mild	ref	ABEARN	N#CCC(=O)NCCO	 
NCCNC(=O)c1ccncc1	ZINC000002224518	18/97/13/169189713	BYBVGGPVHPUBSJ-UHFFFAOYSA-N	1	165.196	AB	-0.23	0	Anodyne	ref	ABAARO	[NH3+]CCNC(=O)c1ccncc1	 
O=CN1CCCNCC1	ZINC000002244215	39/84/18/169398418	RNNVQNMOFQXXTH-UHFFFAOYSA-N	0	128.175	AB	-0.562	3	Anodyne	high	ABAAHN	O=CN1CCCNCC1	 
O=CN1CCCNCC1	ZINC000002244215	39/84/17/169398417	RNNVQNMOFQXXTH-UHFFFAOYSA-N	1	128.175	AB	-0.562	0	Anodyne	ref	ABAARO	O=CN1CCC[NH2+]CC1	 
O=C(O)C[C@@H]1SC(=S)NC1=O	ZINC000002379415	00/55/29/171005529	FUQYIQWKYXNCDI-REOHCLBHSA-N	-1	191.233	AB	-0.022	0	Clean	ref	ABCARM	O=C([O-])C[C@@H]1SC(=S)NC1=O	 
O=C(O)Cn1ccc([N+](=O)[O-])n1	ZINC000002381376	34/50/09/169345009	CHUMLUJOYBGBEX-UHFFFAOYSA-N	-1	171.112	AB	-0.124	0	Bother	ref	ABBARM	O=C([O-])Cn1ccc([N+](=O)[O-])n1	 
COC(=O)c1nonc1N	ZINC000002473576	13/90/47/168139047	PNFAQDARRSPFKS-UHFFFAOYSA-N	0	143.102	AB	-0.562	0	Anodyne	ref	ABAARN	COC(=O)c1nonc1N	 
Cc1nnc(N)o1	ZINC000002510357	97/33/58/342973358	XPXWYVCQCNFIIJ-UHFFFAOYSA-N	0	99.093	AB	-0.04	0	Anodyne	ref	ABAARN	Cc1nnc(N)o1	 
C[C@H](C(=O)O)N1CCOCC1	ZINC000002511862	97/34/71/342973471	WEJKUVSYIGOBAR-ZCFIWIBFSA-N	0	159.185	AB	-0.208	2	Anodyne	low	ABAALN	C[C@H](C(=O)[O-])[NH+]1CCOCC1	 
C[C@H](C(=O)O)N1CCOCC1	ZINC000002511862	97/34/68/342973468	WEJKUVSYIGOBAR-ZCFIWIBFSA-N	-1	159.185	AB	-0.208	0	Anodyne	ref	ABAARM	C[C@H](C(=O)[O-])N1CCOCC1