Cn1ncc(C#N)c1N	ZINC000000169364	06/24/78/169062478	MZFBWODPTSTYAI-UHFFFAOYSA-N	0	122.131	AB	-0.126	0	Mild	ref	ABEARN	Cn1ncc(C#N)c1N	in-vitro
Cc1ncc(CO)c(N)n1	ZINC000000895559	94/14/99/342941499	VUTBELPREDJDDH-UHFFFAOYSA-N	1	139.158	AB	-0.14	2	Anodyne	low	ABAALO	Cc1nc(N)c(CO)c[nH+]1	metabolite in-vivo
Cc1ncc(CO)c(N)n1	ZINC000000895559	94/14/94/342941494	VUTBELPREDJDDH-UHFFFAOYSA-N	0	139.158	AB	-0.14	0	Anodyne	ref	ABAARN	Cc1ncc(CO)c(N)n1	metabolite in-vivo
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	 
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	 
COC(C)(C)[C@H](N)C(=O)O	ZINC000001677635	14/14/53/168141453	RDBBJCUJCNMAAF-SCSAIBSYSA-N	-1	147.174	AB	-0.177	3	Anodyne	high	ABAAHM	COC(C)(C)[C@H](N)C(=O)[O-]	 
COC(C)(C)[C@H](N)C(=O)O	ZINC000001677635	14/14/50/168141450	RDBBJCUJCNMAAF-SCSAIBSYSA-N	0	147.174	AB	-0.177	0	Anodyne	ref	ABAARN	COC(C)(C)[C@H]([NH3+])C(=O)[O-]	 
Nc1nccnc1N	ZINC000001724764	30/98/70/169309870	CAFSXVAFGILCCI-UHFFFAOYSA-N	0	110.12	AB	-0.359	0	Anodyne	ref	ABAARN	Nc1nccnc1N	 
COC(C)(C)[C@@H](N)C(=O)O	ZINC000002045134	14/09/06/168140906	RDBBJCUJCNMAAF-BYPYZUCNSA-N	-1	147.174	AB	-0.177	3	Anodyne	high	ABAAHM	COC(C)(C)[C@@H](N)C(=O)[O-]	 
COC(C)(C)[C@@H](N)C(=O)O	ZINC000002045134	14/09/03/168140903	RDBBJCUJCNMAAF-BYPYZUCNSA-N	0	147.174	AB	-0.177	0	Anodyne	ref	ABAARN	COC(C)(C)[C@@H]([NH3+])C(=O)[O-]	 
NC(=O)C1(N)CCCC1	ZINC000002383265	14/58/77/169145877	YGVGITVCEHRBDK-UHFFFAOYSA-N	0	128.175	AB	-0.257	3	Anodyne	high	ABAAHN	NC(=O)C1(N)CCCC1	 
NC(=O)C1(N)CCCC1	ZINC000002383265	14/58/76/169145876	YGVGITVCEHRBDK-UHFFFAOYSA-N	1	128.175	AB	-0.257	0	Anodyne	ref	ABAARO	NC(=O)C1([NH3+])CCCC1	 
CCC(=O)N1CCNCC1	ZINC000002540620	97/59/23/342975923	YEQAMPOYHLICPF-UHFFFAOYSA-N	0	142.202	AB	-0.172	1	Anodyne	mid	ABAAMN	CCC(=O)N1CCNCC1	 
CCC(=O)N1CCNCC1	ZINC000002540620	97/59/22/342975922	YEQAMPOYHLICPF-UHFFFAOYSA-N	1	142.202	AB	-0.172	0	Anodyne	ref	ABAARO	CCC(=O)N1CC[NH2+]CC1	 
COCCC(=N)N	ZINC000002547501	15/15/83/168151583	GOLODWMXGLKPFT-UHFFFAOYSA-N	1	102.137	AB	-0.041	0	Anodyne	ref	ABAARO	COCCC(N)=[NH2+]	 
COC(=O)[C@H]1CO1	ZINC000002564776	12/24/40/168122440	YKNYRRVISWJDSR-GSVOUGTGSA-N	0	102.089	AB	-0.442	0	Anodyne	ref	ABAARN	COC(=O)[C@H]1CO1	 
COC(=O)[C@@H]1CO1	ZINC000002564777	11/22/89/168112289	YKNYRRVISWJDSR-VKHMYHEASA-N	0	102.089	AB	-0.442	0	Anodyne	ref	ABAARN	COC(=O)[C@@H]1CO1	 
COC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000002565199	09/94/63/168099463	GEADOFDFVOSIOA-UHFFFAOYSA-N	0	185.139	AB	-0.036	0	Bother	ref	ABBARN	COC(=O)Cn1cc([N+](=O)[O-])cn1	 
O=C(C1CC1)N1CCNCC1	ZINC000002586030	31/66/43/169316643	KIALFUYSJAAJSU-UHFFFAOYSA-N	0	154.213	AB	-0.172	1	Anodyne	mid	ABAAMN	O=C(C1CC1)N1CCNCC1	 
O=C(C1CC1)N1CCNCC1	ZINC000002586030	31/66/41/169316641	KIALFUYSJAAJSU-UHFFFAOYSA-N	1	154.213	AB	-0.172	0	Anodyne	ref	ABAARO	O=C(C1CC1)N1CC[NH2+]CC1	 
CN(C)CCOC(=O)CCC(=O)O	ZINC000002684083	00/86/93/171008693	UNZHTDWDYPKUFZ-UHFFFAOYSA-N	-1	189.211	AB	-0.044	3	Anodyne	high	ABAAHM	CN(C)CCOC(=O)CCC(=O)[O-]	 
CN(C)CCOC(=O)CCC(=O)O	ZINC000002684083	00/86/92/171008692	UNZHTDWDYPKUFZ-UHFFFAOYSA-N	0	189.211	AB	-0.044	0	Anodyne	ref	ABAARN	C[NH+](C)CCOC(=O)CCC(=O)[O-]	 
COCCN1C[C@H](C(=O)O)CC1=O	ZINC000003882686	16/25/76/168162576	SQFXUCKQOKOBLC-ZCFIWIBFSA-N	-1	187.195	AB	-0.434	0	Anodyne	ref	ABAARM	COCCN1C[C@H](C(=O)[O-])CC1=O	 
COCCN1C[C@@H](C(=O)O)CC1=O	ZINC000003882687	16/49/37/168164937	SQFXUCKQOKOBLC-LURJTMIESA-N	-1	187.195	AB	-0.434	0	Anodyne	ref	ABAARM	COCCN1C[C@@H](C(=O)[O-])CC1=O	 
CCCCNC(=N)NC(=N)N	ZINC000004097425	98/74/10/342987410	XSEUMFJMFFMCIU-UHFFFAOYSA-N	2	157.221	AB	-0.206	0	Anodyne	ref	ABAARP	CCCCNC(=[NH2+])NC(N)=[NH2+]	in-man
CCN1C[C@H](C(=O)O)CC1=O	ZINC000004235119	22/94/81/167229481	BNPUQHZYYWBHSW-RXMQYKEDSA-N	-1	157.169	AB	-0.061	0	Anodyne	ref	ABAARM	CCN1C[C@H](C(=O)[O-])CC1=O	 
CCN1C[C@@H](C(=O)O)CC1=O	ZINC000004235120	22/42/52/167224252	BNPUQHZYYWBHSW-YFKPBYRVSA-N	-1	157.169	AB	-0.061	0	Anodyne	ref	ABAARM	CCN1C[C@@H](C(=O)[O-])CC1=O	 
CC(=O)N1CCCNCC1	ZINC000004521106	26/00/41/166260041	TWJPZMYNUBAUGA-UHFFFAOYSA-N	0	142.202	AB	-0.172	3	Anodyne	high	ABAAHN	CC(=O)N1CCCNCC1	 
CC(=O)N1CCCNCC1	ZINC000004521106	26/00/36/166260036	TWJPZMYNUBAUGA-UHFFFAOYSA-N	1	142.202	AB	-0.172	0	Anodyne	ref	ABAARO	CC(=O)N1CCC[NH2+]CC1	 
CC(=O)CN	ZINC000004658570	24/43/09/166244309	BCDGQXUMWHRQCB-UHFFFAOYSA-N	0	73.095	AB	-0.466	1	Anodyne	mid	ABAAMN	CC(=O)CN	in-man endogenous
CC(=O)CN	ZINC000004658570	24/43/07/166244307	BCDGQXUMWHRQCB-UHFFFAOYSA-N	1	73.095	AB	-0.466	0	Anodyne	ref	ABAARO	CC(=O)C[NH3+]	in-man endogenous
NC(=O)CF	ZINC000005177774	15/03/58/169150358	FVTWJXMFYOXOKK-UHFFFAOYSA-N	0	77.058	AB	-0.559	0	Anodyne	ref	ABAARN	NC(=O)CF	in-vitro
COC(=O)Cn1ccc([N+](=O)[O-])n1	ZINC000012395849	09/90/60/168099060	LASFSLMTFIFXAE-UHFFFAOYSA-N	0	185.139	AB	-0.036	0	Bother	ref	ABBARN	COC(=O)Cn1ccc([N+](=O)[O-])n1	 
Cc1nc(O)cc(=O)[nH]1	ZINC000018142104	04/79/84/343047984	BPSGVKFIQZZFNH-UHFFFAOYSA-N	-2	126.115	AB	-0.216	3	Anodyne	high	ABAAHL	Cc1nc([O-])cc(=O)[n-]1	 
Cc1nc(O)cc(=O)[nH]1	ZINC000018142104	04/79/83/343047983	BPSGVKFIQZZFNH-UHFFFAOYSA-N	-1	126.115	AB	-0.216	1	Anodyne	mid	ABAAMM	Cc1nc([O-])cc(=O)[nH]1	 
Cc1nc(O)cc(=O)[nH]1	ZINC000018142104	04/79/82/343047982	BPSGVKFIQZZFNH-UHFFFAOYSA-N	0	126.115	AB	-0.216	0	Anodyne	ref	ABAARN	Cc1nc(O)cc(=O)[nH]1	 
COCC(=O)N1CCCNCC1	ZINC000019092665	14/86/65/168148665	NGNVBDAUGUSKDQ-UHFFFAOYSA-N	0	172.228	AB	-0.545	3	Anodyne	high	ABAAHN	COCC(=O)N1CCCNCC1	 
COCC(=O)N1CCCNCC1	ZINC000019092665	14/86/63/168148663	NGNVBDAUGUSKDQ-UHFFFAOYSA-N	1	172.228	AB	-0.545	0	Anodyne	ref	ABAARO	COCC(=O)N1CCC[NH2+]CC1	 
COCCN1CCNCC1	ZINC000019230104	16/44/71/168164471	BMEMBBFDTYHTLH-UHFFFAOYSA-N	1	144.218	AB	-0.462	0	Anodyne	ref	ABAARO	COCCN1CC[NH2+]CC1	 
CCN1CCNCC1	ZINC000019230111	21/35/91/167213591	WGCYRFWNGRMRJA-UHFFFAOYSA-N	1	114.192	AB	-0.089	1	Anodyne	mid	ABAAMO	CC[NH+]1CCNCC1	 
CCN1CCNCC1	ZINC000019230111	21/35/89/167213589	WGCYRFWNGRMRJA-UHFFFAOYSA-N	1	114.192	AB	-0.089	0	Anodyne	ref	ABAARO	CCN1CC[NH2+]CC1	 
CC(=O)N1CCNCC1	ZINC000019230119	26/12/20/166261220	PKDPUENCROCRCH-UHFFFAOYSA-N	0	128.175	AB	-0.562	1	Anodyne	mid	ABAAMN	CC(=O)N1CCNCC1	 
CC(=O)N1CCNCC1	ZINC000019230119	26/12/14/166261214	PKDPUENCROCRCH-UHFFFAOYSA-N	1	128.175	AB	-0.562	0	Anodyne	ref	ABAARO	CC(=O)N1CC[NH2+]CC1	 
COCCN1CCCNCC1	ZINC000019266016	16/09/27/168160927	PDGPTNXEAQRUMD-UHFFFAOYSA-N	2	158.245	AB	-0.072	1	Anodyne	mid	ABAAMP	COCC[N@H+]1CCC[NH2+]CC1	 
COCCN1CCCNCC1	ZINC000019266016	16/09/26/168160926	PDGPTNXEAQRUMD-UHFFFAOYSA-N	2	158.245	AB	-0.072	1	Anodyne	mid	ABAAMP	COCC[N@@H+]1CCC[NH2+]CC1	 
COCCN1CCCNCC1	ZINC000019266016	16/09/23/168160923	PDGPTNXEAQRUMD-UHFFFAOYSA-N	2	158.245	AB	-0.072	0	Anodyne	ref	ABAARP	COCCN1CCC[NH2+]CC1	 
C[C@@H]1NCCN[C@@H]1C	ZINC000019361512	38/95/25/351389525	COWPTMLRSANSMQ-OLQVQODUSA-N	1	114.192	AB	-0.044	1	Anodyne	mid	ABAAMO	C[C@@H]1NCC[NH2+][C@@H]1C	 
C[C@@H]1NCCN[C@@H]1C	ZINC000019361512	38/95/20/351389520	COWPTMLRSANSMQ-OLQVQODUSA-N	1	114.192	AB	-0.044	0	Anodyne	ref	ABAARO	C[C@@H]1[NH2+]CCN[C@@H]1C	 
N#CCN1CCCNCC1	ZINC000019407307	09/72/58/169097258	BEAHCKBDRXYCCB-UHFFFAOYSA-N	1	139.202	AB	-0.195	0	Mild	ref	ABEARO	N#CCN1CCC[NH2+]CC1	 
N#CCCN1CCNCC1	ZINC000019702378	03/50/92/171035092	MVOFPBMQTXKONX-UHFFFAOYSA-N	1	139.202	AB	-0.195	0	Mild	ref	ABEARO	N#CCCN1CC[NH2+]CC1	 
C1CN(C[C@@H]2CO2)CCO1	ZINC000019735111	09/54/44/166095444	KKWQCCPQBCHJBZ-SSDOTTSWSA-N	1	143.186	AB	-0.283	2	Mild	low	ABEALO	C1C[NH+](C[C@@H]2CO2)CCO1	 
C1CN(C[C@@H]2CO2)CCO1	ZINC000019735111	09/54/40/166095440	KKWQCCPQBCHJBZ-SSDOTTSWSA-N	0	143.186	AB	-0.283	0	Mild	ref	ABEARN	C1CN(C[C@@H]2CO2)CCO1	 
C1CN(C[C@H]2CO2)CCO1	ZINC000019735112	09/60/10/166096010	KKWQCCPQBCHJBZ-ZETCQYMHSA-N	1	143.186	AB	-0.283	2	Mild	low	ABEALO	C1C[NH+](C[C@H]2CO2)CCO1	 
C1CN(C[C@H]2CO2)CCO1	ZINC000019735112	09/60/08/166096008	KKWQCCPQBCHJBZ-ZETCQYMHSA-N	0	143.186	AB	-0.283	0	Mild	ref	ABEARN	C1CN(C[C@H]2CO2)CCO1	 
CCOCCN1CCNCC1	ZINC000019735769	38/80/75/167388075	TXQLUKMSYDOGDH-UHFFFAOYSA-N	1	158.245	AB	-0.072	0	Anodyne	ref	ABAARO	CCOCCN1CC[NH2+]CC1	 
COC(=O)Cn1cc(N)cn1	ZINC000019810522	09/80/90/168098090	BZXKIYODOVQMLF-UHFFFAOYSA-N	0	155.157	AB	-0.362	0	Anodyne	ref	ABAARN	COC(=O)Cn1cc(N)cn1	 
COCC(=O)N1CCNCC1	ZINC000021954648	14/87/88/168148788	YXPHKMZYEBWDQO-UHFFFAOYSA-N	0	158.201	AB	-0.935	1	Anodyne	mid	ABAAMN	COCC(=O)N1CCNCC1	 
COCC(=O)N1CCNCC1	ZINC000021954648	14/87/85/168148785	YXPHKMZYEBWDQO-UHFFFAOYSA-N	1	158.201	AB	-0.935	0	Anodyne	ref	ABAARO	COCC(=O)N1CC[NH2+]CC1	 
C[C@@H]1NCCN[C@H]1C	ZINC000022033489	48/56/04/168485604	COWPTMLRSANSMQ-WDSKDSINSA-N	1	114.192	AB	-0.044	0	Anodyne	ref	ABAARO	C[C@@H]1NCC[NH2+][C@H]1C	 
C[C@H]1NCCN[C@@H]1C	ZINC000022033493	07/84/16/343078416	COWPTMLRSANSMQ-PHDIDXHHSA-N	1	114.192	AB	-0.044	0	Anodyne	ref	ABAARO	C[C@H]1NCC[NH2+][C@@H]1C	 
NC(=S)n1cc(C=O)cn1	ZINC000022115862	16/85/28/169168528	OTKCAMFCJSYSPJ-UHFFFAOYSA-N	0	155.182	AB	-0.213	2	Anodyne	low	ABAALN	NC(=S)n1cc(C=O)cn1	 
CN1CCN(C[C@@H]2CO2)CC1	ZINC000022214407	08/07/02/343080702	HUPJJZNDTARPJL-MRVPVSSYSA-N	0	156.229	AB	-0.367	1	Mild	mid	ABEAMN	CN1CCN(C[C@@H]2CO2)CC1	 
CN1CCN(C[C@@H]2CO2)CC1	ZINC000022214407	08/07/01/343080701	HUPJJZNDTARPJL-MRVPVSSYSA-N	1	156.229	AB	-0.367	1	Mild	mid	ABEAMO	C[NH+]1CCN(C[C@@H]2CO2)CC1	 
CN1CCN(C[C@@H]2CO2)CC1	ZINC000022214407	08/06/97/343080697	HUPJJZNDTARPJL-MRVPVSSYSA-N	1	156.229	AB	-0.367	0	Mild	ref	ABEARO	CN1CC[NH+](C[C@@H]2CO2)CC1	 
CN1CCN(C[C@H]2CO2)CC1	ZINC000022214410	08/09/88/343080988	HUPJJZNDTARPJL-QMMMGPOBSA-N	0	156.229	AB	-0.367	1	Mild	mid	ABEAMN	CN1CCN(C[C@H]2CO2)CC1	 
CN1CCN(C[C@H]2CO2)CC1	ZINC000022214410	08/09/85/343080985	HUPJJZNDTARPJL-QMMMGPOBSA-N	1	156.229	AB	-0.367	1	Mild	mid	ABEAMO	C[NH+]1CCN(C[C@H]2CO2)CC1	 
CN1CCN(C[C@H]2CO2)CC1	ZINC000022214410	08/09/82/343080982	HUPJJZNDTARPJL-QMMMGPOBSA-N	1	156.229	AB	-0.367	0	Mild	ref	ABEARO	CN1CC[NH+](C[C@H]2CO2)CC1	 
N#CCN1CCNCC1	ZINC000022405373	09/63/93/169096393	XHOHVIKZCDXJNK-UHFFFAOYSA-N	1	125.175	AB	-0.585	0	Mild	ref	ABEARO	N#CCN1CC[NH2+]CC1	 
COCC(=O)N(C)OC	ZINC000034402229	05/50/44/171055044	YFNOEDJHRRXTRH-UHFFFAOYSA-N	0	133.147	AB	-0.347	0	Anodyne	ref	ABAARN	COCC(=O)N(C)OC	 
COC(C)(CN)OC	ZINC000034406441	14/09/40/168140940	CJZOSFDKUBPWHD-UHFFFAOYSA-N	0	119.164	AB	-0.046	3	Anodyne	high	ABAAHN	COC(C)(CN)OC	 
COC(C)(CN)OC	ZINC000034406441	14/09/39/168140939	CJZOSFDKUBPWHD-UHFFFAOYSA-N	1	119.164	AB	-0.046	0	Anodyne	ref	ABAARO	COC(C)(C[NH3+])OC	 
COC(=O)c1cnn(C)c1N	ZINC000034477131	13/58/16/168135816	UTGQTDLLIDYCAB-UHFFFAOYSA-N	0	155.157	AB	-0.211	0	Anodyne	ref	ABAARN	COC(=O)c1cnn(C)c1N	 
CC1(C)O[C@H]2O[C@H](CN)[C@H](O)[C@H]2O1	ZINC000034562510	12/17/93/343121793	CZIOPPMSLFZHJL-XZBKPIIZSA-N	1	189.211	AB	-0.818	0	Anodyne	ref	ABAARO	CC1(C)O[C@H]2O[C@H](C[NH3+])[C@H](O)[C@H]2O1	 
CC(=O)N1CCNC[C@H]1C	ZINC000034730861	26/00/62/166260062	WRVQFYLHOZQHFY-ZCFIWIBFSA-N	0	142.202	AB	-0.173	1	Anodyne	mid	ABAAMN	CC(=O)N1CCNC[C@H]1C	 
CC(=O)N1CCNC[C@H]1C	ZINC000034730861	26/00/58/166260058	WRVQFYLHOZQHFY-ZCFIWIBFSA-N	1	142.202	AB	-0.173	0	Anodyne	ref	ABAARO	CC(=O)N1CC[NH2+]C[C@H]1C	 
CC(=O)N1CCNC[C@@H]1C	ZINC000034730864	26/18/51/166261851	WRVQFYLHOZQHFY-LURJTMIESA-N	0	142.202	AB	-0.173	1	Anodyne	mid	ABAAMN	CC(=O)N1CCNC[C@@H]1C	 
CC(=O)N1CCNC[C@@H]1C	ZINC000034730864	26/18/49/166261849	WRVQFYLHOZQHFY-LURJTMIESA-N	1	142.202	AB	-0.173	0	Anodyne	ref	ABAARO	CC(=O)N1CC[NH2+]C[C@@H]1C	 
O=[N+]([O-])[C@H](CO)[C@@H](O)c1cccnc1	ZINC000034781625	41/29/60/169412960	OBZDBQHBSIONOS-SFYZADRCSA-N	0	198.178	AB	-0.247	0	Bother	ref	ABBBRN	O=[N+]([O-])[C@H](CO)[C@@H](O)c1cccnc1	 
O=[N+]([O-])[C@H](CO)[C@H](O)c1cccnc1	ZINC000034781627	41/28/87/169412887	OBZDBQHBSIONOS-HTQZYQBOSA-N	0	198.178	AB	-0.247	0	Bother	ref	ABBBRN	O=[N+]([O-])[C@H](CO)[C@H](O)c1cccnc1	 
O=[N+]([O-])[C@@H](CO)[C@@H](O)c1cccnc1	ZINC000034781628	44/58/02/351445802	OBZDBQHBSIONOS-YUMQZZPRSA-N	0	198.178	AB	-0.247	0	Bother	ref	ABBBRN	O=[N+]([O-])[C@@H](CO)[C@@H](O)c1cccnc1	 
O=[N+]([O-])[C@@H](CO)[C@H](O)c1cccnc1	ZINC000034781630	44/58/06/351445806	OBZDBQHBSIONOS-JGVFFNPUSA-N	0	198.178	AB	-0.247	0	Bother	ref	ABBBRN	O=[N+]([O-])[C@@H](CO)[C@H](O)c1cccnc1	 
O=[N+]([O-])[C@H](CO)[C@@H](O)c1ccncc1	ZINC000034781632	44/55/80/351445580	LKKGQHPPEZLYSG-SFYZADRCSA-N	0	198.178	AB	-0.247	0	Bother	ref	ABBBRN	O=[N+]([O-])[C@H](CO)[C@@H](O)c1ccncc1	 
O=[N+]([O-])[C@H](CO)[C@H](O)c1ccncc1	ZINC000034781633	41/28/91/169412891	LKKGQHPPEZLYSG-HTQZYQBOSA-N	0	198.178	AB	-0.247	0	Bother	ref	ABBBRN	O=[N+]([O-])[C@H](CO)[C@H](O)c1ccncc1	 
O=[N+]([O-])[C@@H](CO)[C@@H](O)c1ccncc1	ZINC000034781636	44/55/75/351445575	LKKGQHPPEZLYSG-YUMQZZPRSA-N	0	198.178	AB	-0.247	0	Bother	ref	ABBBRN	O=[N+]([O-])[C@@H](CO)[C@@H](O)c1ccncc1	 
O=[N+]([O-])[C@@H](CO)[C@H](O)c1ccncc1	ZINC000034781637	44/57/77/351445777	LKKGQHPPEZLYSG-JGVFFNPUSA-N	0	198.178	AB	-0.247	0	Bother	ref	ABBBRN	O=[N+]([O-])[C@@H](CO)[C@H](O)c1ccncc1	 
COC(=O)[C@@H](C)CNCCN(C)C	ZINC000035133547	10/63/64/168106364	KFLBMSQMMLAQIU-QMMMGPOBSA-N	2	188.271	AB	-0.053	2	Anodyne	low	ABAALP	COC(=O)[C@@H](C)C[NH2+]CC[NH+](C)C	 
COC(=O)[C@@H](C)CNCCN(C)C	ZINC000035133547	10/63/61/168106361	KFLBMSQMMLAQIU-QMMMGPOBSA-N	1	188.271	AB	-0.053	0	Anodyne	ref	ABAARO	COC(=O)[C@@H](C)C[NH2+]CCN(C)C	 
COC(=O)[C@H](C)CNCCN(C)C	ZINC000035133548	11/64/62/168116462	KFLBMSQMMLAQIU-MRVPVSSYSA-N	2	188.271	AB	-0.053	2	Anodyne	low	ABAALP	COC(=O)[C@H](C)C[NH2+]CC[NH+](C)C	 
COC(=O)[C@H](C)CNCCN(C)C	ZINC000035133548	11/64/61/168116461	KFLBMSQMMLAQIU-MRVPVSSYSA-N	1	188.271	AB	-0.053	0	Anodyne	ref	ABAARO	COC(=O)[C@H](C)C[NH2+]CCN(C)C	 
O=Cc1cnc2ncnn2c1	ZINC000035572208	45/02/51/351450251	HUXMAEVVLRUGJA-UHFFFAOYSA-N	0	148.125	AB	-0.063	0	Anodyne	ref	ABAARN	O=Cc1cnc2ncnn2c1	 
CON(C)C(=O)[C@@H]1CCC(=O)N1	ZINC000036448133	20/05/68/168200568	BWSDVQWOQNNKHG-YFKPBYRVSA-N	0	172.184	AB	-0.715	0	Anodyne	ref	ABAARN	CON(C)C(=O)[C@@H]1CCC(=O)N1	 
COC(=O)Cn1ccc(N)n1	ZINC000037418654	09/92/15/168099215	AXUGRGMAYULTQT-UHFFFAOYSA-N	0	155.157	AB	-0.362	0	Anodyne	ref	ABAARN	COC(=O)Cn1ccc(N)n1	 
CC(=O)N1CCN[C@@H](C)C1	ZINC000039079006	26/43/53/166264353	BRAYYCBKNOERRJ-LURJTMIESA-N	0	142.202	AB	-0.173	1	Anodyne	mid	ABAAMN	CC(=O)N1CCN[C@@H](C)C1	 
CC(=O)N1CCN[C@@H](C)C1	ZINC000039079006	26/43/52/166264352	BRAYYCBKNOERRJ-LURJTMIESA-N	1	142.202	AB	-0.173	0	Anodyne	ref	ABAARO	CC(=O)N1CC[NH2+][C@@H](C)C1	 
CC(=O)N1CCN[C@H](C)C1	ZINC000039079064	26/29/03/166262903	BRAYYCBKNOERRJ-ZCFIWIBFSA-N	0	142.202	AB	-0.173	1	Anodyne	mid	ABAAMN	CC(=O)N1CCN[C@H](C)C1	 
CC(=O)N1CCN[C@H](C)C1	ZINC000039079064	26/29/00/166262900	BRAYYCBKNOERRJ-ZCFIWIBFSA-N	1	142.202	AB	-0.173	0	Anodyne	ref	ABAARO	CC(=O)N1CC[NH2+][C@H](C)C1	 
CON(C)C(=O)[C@H]1CCC(=O)N1	ZINC000039116189	20/05/10/168200510	BWSDVQWOQNNKHG-RXMQYKEDSA-N	0	172.184	AB	-0.715	0	Anodyne	ref	ABAARN	CON(C)C(=O)[C@H]1CCC(=O)N1	 
COCCN1CCNC[C@H]1C	ZINC000041167477	16/26/85/168162685	WGOQNROQRIISTQ-MRVPVSSYSA-N	1	158.245	AB	-0.073	0	Anodyne	ref	ABAARO	COCCN1CC[NH2+]C[C@H]1C