N#Cc1cn(C2CC2)c(=O)[nH]c1=O	ZINC000000161375	12/91/94/169129194	JYEPSAYHKIJMKT-UHFFFAOYSA-N	-1	177.163	AB	-0.257	0	Mild	ref	ABEARM	N#Cc1cn(C2CC2)c(=O)[n-]c1=O	 
CC(C)n1cc(C#N)c(=O)[nH]c1=O	ZINC000000161380	64/99/53/166649953	OKKOFTSDDHQKNW-UHFFFAOYSA-N	-1	179.179	AB	-0.011	0	Mild	ref	ABEARM	CC(C)n1cc(C#N)c(=O)[n-]c1=O	 
O=C(O)CCn1ccc(=O)[nH]c1=O	ZINC000000182954	33/99/77/169339977	LREWQDQQBBUISJ-UHFFFAOYSA-N	-1	184.151	AB	-0.989	0	Anodyne	ref	ABAARM	O=C([O-])CCn1ccc(=O)[nH]c1=O	 
NCC(=O)Nc1ccncc1	ZINC000000408649	93/93/15/342939315	URQQNABSHOYOPO-UHFFFAOYSA-N	0	151.169	AB	-0.021	1	Anodyne	mid	ABAAMN	NCC(=O)Nc1ccncc1	 
NCC(=O)Nc1ccncc1	ZINC000000408649	93/93/12/342939312	URQQNABSHOYOPO-UHFFFAOYSA-N	0	151.169	AB	-0.021	0	Anodyne	ref	ABAARN	[NH3+]CC(=O)Nc1ccncc1	 
NCCN1C(=O)CSC1=O	ZINC000000966761	18/67/82/169186782	PSJIYWXYXJTRRY-UHFFFAOYSA-N	1	160.198	AB	-0.359	0	Anodyne	ref	ABAARO	[NH3+]CCN1C(=O)CSC1=O	 
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	 
Cc1nonc1N	ZINC000001295959	00/46/31/169004631	QIEJLLIYONRHBH-UHFFFAOYSA-N	0	99.093	AB	-0.04	0	Anodyne	ref	ABAARN	Cc1nonc1N	 
NCCSCCO	ZINC000001575892	19/19/05/169191905	ZRZOERYTFAWUQQ-UHFFFAOYSA-N	1	121.205	AB	-0.329	0	Anodyne	ref	ABAARO	[NH3+]CCSCCO	 
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
O=C(O)Cn1cncn1	ZINC000002168219	34/46/91/169344691	RXDBSQXFIWBJSR-UHFFFAOYSA-N	-1	127.103	AB	-0.637	0	Anodyne	ref	ABAARM	O=C([O-])Cn1cncn1	 
O=C(O)CCN1C(=O)C=CC1=O	ZINC000002168675	33/83/73/169338373	IUTPJBLLJJNPAJ-UHFFFAOYSA-N	-1	169.136	AB	-0.614	0	Anodyne	ref	ABAARM	O=C([O-])CCN1C(=O)C=CC1=O	in-vitro
O=C(O)CCCN1C(=O)C=CC1=O	ZINC000002168682	33/78/63/169337863	NCPQROHLJFARLL-UHFFFAOYSA-N	-1	183.163	AB	-0.224	0	Anodyne	ref	ABAARM	O=C([O-])CCCN1C(=O)C=CC1=O	in-vitro
O=C(O)CCN1CNC(=S)NC1	ZINC000002522938	33/86/73/169338673	OHELLDVEWGGEHW-UHFFFAOYSA-N	-1	189.24	AB	-0.844	0	Anodyne	ref	ABAARM	O=C([O-])CCN1CNC(=S)NC1	 
Nc1ncc(C(=O)O)cn1	ZINC000002563807	30/77/23/169307723	CBRLWSXYXSFYSP-UHFFFAOYSA-N	-1	139.114	AB	-0.243	0	Anodyne	ref	ABAARM	Nc1ncc(C(=O)[O-])cn1	 
Cn1nc(C(=O)O)ccc1=O	ZINC000003249589	06/21/42/169062142	VSWNRKPYWTWWBV-UHFFFAOYSA-N	-1	154.125	AB	-0.521	0	Anodyne	ref	ABAARM	Cn1nc(C(=O)[O-])ccc1=O	 
N[C@@H]1CCS(=O)(=O)C1	ZINC000003865121	25/57/27/169255727	OVKIDXBGVUQFFC-SCSAIBSYSA-N	0	135.188	AB	-0.868	3	Anodyne	high	ABAAHN	N[C@@H]1CCS(=O)(=O)C1	 
N[C@@H]1CCS(=O)(=O)C1	ZINC000003865121	25/57/26/169255726	OVKIDXBGVUQFFC-SCSAIBSYSA-N	1	135.188	AB	-0.868	0	Anodyne	ref	ABAARO	[NH3+][C@@H]1CCS(=O)(=O)C1	 
N[C@H]1CCS(=O)(=O)C1	ZINC000003865122	27/56/20/169275620	OVKIDXBGVUQFFC-BYPYZUCNSA-N	0	135.188	AB	-0.868	3	Anodyne	high	ABAAHN	N[C@H]1CCS(=O)(=O)C1	 
N[C@H]1CCS(=O)(=O)C1	ZINC000003865122	27/56/19/169275619	OVKIDXBGVUQFFC-BYPYZUCNSA-N	1	135.188	AB	-0.868	0	Anodyne	ref	ABAARO	[NH3+][C@H]1CCS(=O)(=O)C1	 
NCC(=O)NCc1ccco1	ZINC000004218293	17/49/15/169174915	MRXAHEGHPPJMAI-UHFFFAOYSA-N	0	154.169	AB	-0.146	3	Anodyne	high	ABAAHN	NCC(=O)NCc1ccco1	 
NCC(=O)NCc1ccco1	ZINC000004218293	17/49/13/169174913	MRXAHEGHPPJMAI-UHFFFAOYSA-N	1	154.169	AB	-0.146	0	Anodyne	ref	ABAARO	[NH3+]CC(=O)NCc1ccco1	 
CN1N=C(C(=O)O)CCC1=O	ZINC000004218918	98/90/69/342989069	QAMPBVPSOZEYTC-UHFFFAOYSA-N	-1	156.141	AB	-0.321	0	Anodyne	ref	ABAARM	CN1N=C(C(=O)[O-])CCC1=O	 
NC(=S)N1CCOCC1	ZINC000005600073	01/72/18/171017218	GSLBUBZXFUYMSW-UHFFFAOYSA-N	0	146.215	AB	-0.438	0	Anodyne	ref	ABAARN	NC(=S)N1CCOCC1	 
O=P(O)(O)CP(=O)(O)O	ZINC000008015016	35/49/65/351354965	MBKDYNNUVRNNRF-UHFFFAOYSA-N	-4	176.001	AB	-0.701	3	Anodyne	high	ABAAHL	O=P([O-])([O-])CP(=O)([O-])[O-]	fda
O=P(O)(O)CP(=O)(O)O	ZINC000008015016	35/49/60/351354960	MBKDYNNUVRNNRF-UHFFFAOYSA-N	-2	176.001	AB	-0.701	2	Anodyne	low	ABAALL	O=P([O-])(O)C[P@@](=O)([O-])O	fda
O=P(O)(O)CP(=O)(O)O	ZINC000008015016	35/49/54/351354954	MBKDYNNUVRNNRF-UHFFFAOYSA-N	-2	176.001	AB	-0.701	2	Anodyne	low	ABAALL	O=P([O-])(O)C[P@](=O)([O-])O	fda
Nc1[nH]ncc1[N+](=O)[O-]	ZINC000008101022	02/16/24/171021624	JWGYPTNGYXOXPV-UHFFFAOYSA-N	0	128.091	AB	-0.1	0	Bother	ref	ABBARN	Nc1n[nH]cc1[N+](=O)[O-]	 
O=C1CSC(=O)N1	ZINC000008554292	37/97/89/169379789	ZOBPZXTWZATXDG-UHFFFAOYSA-N	0	117.129	AB	-0.031	2	Anodyne	low	ABAALN	O=C1CSC(=O)N1	investigational
O=C1CSC(=O)N1	ZINC000008554292	37/97/87/169379787	ZOBPZXTWZATXDG-UHFFFAOYSA-N	-1	117.129	AB	-0.031	0	Anodyne	ref	ABAARM	O=C1CSC(=O)[N-]1	investigational
Cc1[nH]c(N)nc(=O)c1CCC(=O)O	ZINC000008617517	01/90/08/343019008	KLSOIGCJUZQUEI-UHFFFAOYSA-N	-2	197.194	AB	-0.322	3	Anodyne	high	ABAAHL	Cc1nc(N)[n-]c(=O)c1CCC(=O)[O-]	 
Cc1[nH]c(N)nc(=O)c1CCC(=O)O	ZINC000008617517	01/90/07/343019007	KLSOIGCJUZQUEI-UHFFFAOYSA-N	-1	197.194	AB	-0.322	0	Anodyne	ref	ABAARM	Cc1nc(N)[nH]c(=O)c1CCC(=O)[O-]	 
N#Cc1cnc(N)cn1	ZINC000008698476	12/87/79/169128779	VYANAPRTDDQFJY-UHFFFAOYSA-N	0	120.115	AB	-0.07	0	Mild	ref	ABEARN	N#Cc1cnc(N)cn1	 
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	 
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)O	ZINC000009517183	02/16/73/343021673	MXMIHOZDATZMMH-UHFFFAOYSA-N	-1	198.178	AB	-0.611	0	Anodyne	ref	ABAARM	Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)[O-]	 
CCn1cc(C#N)c(=O)[nH]c1=O	ZINC000009596211	02/14/66/343021466	NXKKERVRGXKVFU-UHFFFAOYSA-N	-1	165.152	AB	-0.572	0	Mild	ref	ABEARM	CCn1cc(C#N)c(=O)[n-]c1=O	 
O=CN1CCC(O)CC1	ZINC000011919386	39/84/11/169398411	OXCVNPHTSWKTBC-UHFFFAOYSA-N	0	129.159	AB	-0.401	0	Anodyne	ref	ABAARN	O=CN1CCC(O)CC1	 
CCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O	ZINC000011919399	11/84/46/167118446	DJQYDKPJTQVLCV-UHFFFAOYSA-N	0	199.166	AB	-0.145	1	Bother	mid	ABBBMN	CCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O	 
CCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O	ZINC000011919399	11/84/41/167118441	DJQYDKPJTQVLCV-UHFFFAOYSA-N	-1	199.166	AB	-0.145	0	Bother	ref	ABBBRM	CCCn1cc([N+](=O)[O-])c(=O)[n-]c1=O	 
C/C(N)=N/O	ZINC000012505193	05/82/18/166058218	AEXITZJSLGALNH-UHFFFAOYSA-N	1	74.083	AB	-0.247	2	Mild	low	ABEALO	C/C(N)=[NH+]/O	 
C/C(N)=N/O	ZINC000012505193	05/82/15/166058215	AEXITZJSLGALNH-UHFFFAOYSA-N	0	74.083	AB	-0.247	0	Mild	ref	ABEARN	C/C(N)=N/O	 
Cc1cc(=O)n(CCC(=O)O)c(N)n1	ZINC000016951774	31/46/77/409314677	IRPYUHTWJOBGSI-UHFFFAOYSA-N	-1	197.194	AB	-0.391	0	Anodyne	ref	ABAARM	Cc1cc(=O)n(CCC(=O)[O-])c(N)n1	 
O=C1NCNc2nccnc21	ZINC000017204105	38/74/62/169387462	FEVIDPIITOXUEN-UHFFFAOYSA-N	0	150.141	AB	-0.411	0	Anodyne	ref	ABABRN	O=C1NCNc2nccnc21	 
NCC(=O)Nc1cccnc1	ZINC000019435811	03/41/73/171034173	VJDJWMYXCWMVAH-UHFFFAOYSA-N	0	151.169	AB	-0.021	1	Anodyne	mid	ABAAMN	NCC(=O)Nc1cccnc1	 
NCC(=O)Nc1cccnc1	ZINC000019435811	03/41/70/171034170	VJDJWMYXCWMVAH-UHFFFAOYSA-N	1	151.169	AB	-0.021	0	Anodyne	ref	ABAARO	[NH3+]CC(=O)Nc1cccnc1	 
NC(=O)c1ccnc(N)c1	ZINC000019735566	16/52/05/169165205	AGSDASDGMNDAIE-UHFFFAOYSA-N	0	137.142	AB	-0.237	0	Anodyne	ref	ABAARN	NC(=O)c1ccnc(N)c1	 
CC[C@@H](N)CN1CCN(C)CC1	ZINC000019735724	05/93/78/343059378	NBCYAZLIOUSHBB-SECBINFHSA-N	1	171.288	AB	-0.029	1	Anodyne	mid	ABAAMO	CC[C@@H]([NH3+])CN1CCN(C)CC1	 
CC[C@@H](N)CN1CCN(C)CC1	ZINC000019735724	05/93/75/343059375	NBCYAZLIOUSHBB-SECBINFHSA-N	2	171.288	AB	-0.029	0	Anodyne	ref	ABAARP	CC[C@@H]([NH3+])CN1CC[NH+](C)CC1	 
CC[C@H](N)CN1CCN(C)CC1	ZINC000019735725	05/95/70/343059570	NBCYAZLIOUSHBB-VIFPVBQESA-N	1	171.288	AB	-0.029	1	Anodyne	mid	ABAAMO	CC[C@H]([NH3+])CN1CCN(C)CC1	 
CC[C@H](N)CN1CCN(C)CC1	ZINC000019735725	05/95/68/343059568	NBCYAZLIOUSHBB-VIFPVBQESA-N	2	171.288	AB	-0.029	0	Anodyne	ref	ABAARP	CC[C@H]([NH3+])CN1CC[NH+](C)CC1	 
C[C@@H](CN)N1CCOCC1	ZINC000019735757	34/45/99/168344599	PKTHUBCDDJVKKA-ZETCQYMHSA-N	1	144.218	AB	-0.334	0	Anodyne	ref	ABAARO	C[C@@H](C[NH3+])N1CCOCC1	 
C[C@H](CN)N1CCOCC1	ZINC000019735758	05/94/15/343059415	PKTHUBCDDJVKKA-SSDOTTSWSA-N	1	144.218	AB	-0.334	0	Anodyne	ref	ABAARO	C[C@H](C[NH3+])N1CCOCC1	 
C[C@@H](CN)N1CCN(C)CC1	ZINC000019735761	34/51/26/168345126	WQFHGCFNHAPPTM-QMMMGPOBSA-N	1	157.261	AB	-0.419	1	Anodyne	mid	ABAAMO	C[C@@H](C[NH3+])N1CCN(C)CC1	 
C[C@@H](CN)N1CCN(C)CC1	ZINC000019735761	34/51/23/168345123	WQFHGCFNHAPPTM-QMMMGPOBSA-N	2	157.261	AB	-0.419	0	Anodyne	ref	ABAARP	C[C@@H](C[NH3+])N1CC[NH+](C)CC1	 
C[C@H](CN)N1CCN(C)CC1	ZINC000019735762	05/94/13/343059413	WQFHGCFNHAPPTM-MRVPVSSYSA-N	1	157.261	AB	-0.419	1	Anodyne	mid	ABAAMO	C[C@H](C[NH3+])N1CCN(C)CC1	 
C[C@H](CN)N1CCN(C)CC1	ZINC000019735762	05/94/11/343059411	WQFHGCFNHAPPTM-MRVPVSSYSA-N	2	157.261	AB	-0.419	0	Anodyne	ref	ABAARP	C[C@H](C[NH3+])N1CC[NH+](C)CC1	 
Cc1noc(CCN)n1	ZINC000019737060	05/99/07/343059907	VRWWVRDLCMPKME-UHFFFAOYSA-N	1	127.147	AB	-0.121	0	Anodyne	ref	ABAARO	Cc1noc(CC[NH3+])n1	 
CC(C)NC(=O)[C@@H](C)N1CCNCC1	ZINC000019976863	06/57/27/343065727	VMGKQRQGNUCHLD-SECBINFHSA-N	0	199.298	AB	-0.195	3	Anodyne	high	ABAAHN	CC(C)NC(=O)[C@@H](C)N1CCNCC1	 
CC(C)NC(=O)[C@@H](C)N1CCNCC1	ZINC000019976863	06/57/26/343065726	VMGKQRQGNUCHLD-SECBINFHSA-N	1	199.298	AB	-0.195	0	Anodyne	ref	ABAARO	CC(C)NC(=O)[C@@H](C)N1CC[NH2+]CC1	 
CC(C)NC(=O)[C@H](C)N1CCNCC1	ZINC000019976866	06/57/64/343065764	VMGKQRQGNUCHLD-VIFPVBQESA-N	0	199.298	AB	-0.195	3	Anodyne	high	ABAAHN	CC(C)NC(=O)[C@H](C)N1CCNCC1	 
CC(C)NC(=O)[C@H](C)N1CCNCC1	ZINC000019976866	06/57/61/343065761	VMGKQRQGNUCHLD-VIFPVBQESA-N	1	199.298	AB	-0.195	0	Anodyne	ref	ABAARO	CC(C)NC(=O)[C@H](C)N1CC[NH2+]CC1	 
CCOC(=O)[C@@H](N)C#N	ZINC000020064541	34/86/42/167348642	JYGRVMQGWVVHJE-BYPYZUCNSA-N	0	128.131	AB	-0.6	0	Mild	ref	ABEARN	CCOC(=O)[C@@H](N)C#N	 
CCOC(=O)[C@H](N)C#N	ZINC000020064543	35/93/63/167359363	JYGRVMQGWVVHJE-SCSAIBSYSA-N	0	128.131	AB	-0.6	0	Mild	ref	ABEARN	CCOC(=O)[C@H](N)C#N	 
Cc1noc(CN)n1	ZINC000021514563	07/56/43/343075643	NPBUMVMXXGQOEG-UHFFFAOYSA-N	1	113.12	AB	-0.163	1	Anodyne	mid	ABAAMO	Cc1noc(C[NH3+])n1	 
Cc1noc(CN)n1	ZINC000021514563	07/56/40/343075640	NPBUMVMXXGQOEG-UHFFFAOYSA-N	0	113.12	AB	-0.163	0	Anodyne	ref	ABAARN	Cc1noc(CN)n1	 
NCc1cn[nH]n1	ZINC000026506827	22/53/95/169225395	HKFJQCFGHPMXLQ-UHFFFAOYSA-N	0	98.109	AB	-0.737	3	Anodyne	high	ABAAHN	NCc1cn[nH]n1	 
NCc1cn[nH]n1	ZINC000026506827	22/53/94/169225394	HKFJQCFGHPMXLQ-UHFFFAOYSA-N	1	98.109	AB	-0.737	1	Anodyne	mid	ABAAMO	[NH3+]Cc1cnn[nH]1	 
NCc1cn[nH]n1	ZINC000026506827	22/53/93/169225393	HKFJQCFGHPMXLQ-UHFFFAOYSA-N	1	98.109	AB	-0.737	1	Anodyne	mid	ABAAMO	[NH3+]Cc1cn[nH]n1	 
NCc1cn[nH]n1	ZINC000026506827	22/53/92/169225392	HKFJQCFGHPMXLQ-UHFFFAOYSA-N	1	98.109	AB	-0.737	0	Anodyne	ref	ABAARO	[NH3+]Cc1c[nH]nn1	 
OCc1nccnc1CO	ZINC000026507061	44/02/19/169440219	XLNKVHCLFOZQJJ-UHFFFAOYSA-N	0	140.142	AB	-0.539	0	Anodyne	ref	ABABRN	OCc1nccnc1CO	 
O=C(O)c1nccnc1CO	ZINC000026507064	04/53/21/171045321	QEVPBNKKWUNSKT-UHFFFAOYSA-N	-1	154.125	AB	-0.333	0	Anodyne	ref	ABABRM	O=C([O-])c1nccnc1CO	 
N#CCc1cn[nH]n1	ZINC000026507092	10/45/19/169104519	LLYYGGJNUONTEA-UHFFFAOYSA-N	-1	108.104	AB	-0.129	3	Mild	high	ABEBHM	N#CCc1cn[n-]n1	 
N#CCc1cn[nH]n1	ZINC000026507092	10/45/16/169104516	LLYYGGJNUONTEA-UHFFFAOYSA-N	-1	108.104	AB	-0.129	3	Mild	high	ABEBHM	N#CCc1c[n-]nn1	 
N#CCc1cn[nH]n1	ZINC000026507092	10/45/14/169104514	LLYYGGJNUONTEA-UHFFFAOYSA-N	-1	108.104	AB	-0.129	3	Mild	high	ABEBHM	N#CCc1cnn[n-]1	 
N#CCc1cn[nH]n1	ZINC000026507092	10/45/12/169104512	LLYYGGJNUONTEA-UHFFFAOYSA-N	0	108.104	AB	-0.129	1	Mild	mid	ABEBMN	N#CCc1c[nH]nn1	 
N#CCc1cn[nH]n1	ZINC000026507092	10/45/10/169104510	LLYYGGJNUONTEA-UHFFFAOYSA-N	0	108.104	AB	-0.129	0	Mild	ref	ABEBRN	N#CCc1cn[nH]n1	 
O=C(O)Cc1cn[nH]n1	ZINC000026507094	34/36/54/169343654	GHQLZTGXGWVGSI-UHFFFAOYSA-N	-1	127.103	AB	-0.568	1	Anodyne	mid	ABAAMM	O=C([O-])Cc1c[nH]nn1	 
O=C(O)Cc1cn[nH]n1	ZINC000026507094	34/36/53/169343653	GHQLZTGXGWVGSI-UHFFFAOYSA-N	-1	127.103	AB	-0.568	0	Anodyne	ref	ABAARM	O=C([O-])Cc1cn[nH]n1	 
COC(=O)Cc1cn[nH]n1	ZINC000026507098	09/77/87/168097787	UEDZYAFQOOJYCC-UHFFFAOYSA-N	-1	141.13	AB	-0.48	3	Anodyne	high	ABAAHM	COC(=O)Cc1cn[n-]n1	 
COC(=O)Cc1cn[nH]n1	ZINC000026507098	09/77/85/168097785	UEDZYAFQOOJYCC-UHFFFAOYSA-N	-1	141.13	AB	-0.48	3	Anodyne	high	ABAAHM	COC(=O)Cc1c[n-]nn1	 
COC(=O)Cc1cn[nH]n1	ZINC000026507098	09/77/82/168097782	UEDZYAFQOOJYCC-UHFFFAOYSA-N	-1	141.13	AB	-0.48	3	Anodyne	high	ABAAHM	COC(=O)Cc1cnn[n-]1	 
COC(=O)Cc1cn[nH]n1	ZINC000026507098	09/77/80/168097780	UEDZYAFQOOJYCC-UHFFFAOYSA-N	0	141.13	AB	-0.48	1	Anodyne	mid	ABAAMN	COC(=O)Cc1c[nH]nn1	 
COC(=O)Cc1cn[nH]n1	ZINC000026507098	09/77/76/168097776	UEDZYAFQOOJYCC-UHFFFAOYSA-N	0	141.13	AB	-0.48	0	Anodyne	ref	ABAARN	COC(=O)Cc1cn[nH]n1	 
C[C@H](C(=O)O)N(C)N	ZINC000026507307	08/88/11/343088811	KAFAAIKKIKXEJG-GSVOUGTGSA-N	0	118.136	AB	-0.735	2	Anodyne	low	ABABLN	C[C@H](C(=O)[O-])N(C)[NH3+]	 
C[C@H](C(=O)O)N(C)N	ZINC000026507307	08/88/09/343088809	KAFAAIKKIKXEJG-GSVOUGTGSA-N	-1	118.136	AB	-0.735	0	Anodyne	ref	ABABRM	C[C@H](C(=O)[O-])N(C)N	 
C[C@@H](C(=O)O)N(C)N	ZINC000026507311	32/79/29/168327929	KAFAAIKKIKXEJG-VKHMYHEASA-N	0	118.136	AB	-0.735	2	Anodyne	low	ABABLN	C[C@@H](C(=O)[O-])N(C)[NH3+]	 
C[C@@H](C(=O)O)N(C)N	ZINC000026507311	32/79/28/168327928	KAFAAIKKIKXEJG-VKHMYHEASA-N	-1	118.136	AB	-0.735	0	Anodyne	ref	ABABRM	C[C@@H](C(=O)[O-])N(C)N	 
Nc1cn[nH]c1C(=O)O	ZINC000026895189	30/11/36/169301136	SHRRRNSPESGSCM-UHFFFAOYSA-N	-1	127.103	AB	-0.31	0	Anodyne	ref	ABAARM	Nc1c[nH]nc1C(=O)[O-]	 
N/C(=N\O)c1ccc(N)nc1	ZINC000026899005	13/21/94/169132194	UNQVQCRLWPIZCJ-UHFFFAOYSA-N	0	152.157	AB	-0.242	0	Mild	ref	ABEARN	N/C(=N\O)c1ccc(N)nc1	in-vitro
Nc1cn[nH]c1[N+](=O)[O-]	ZINC000034616958	30/08/74/169300874	XPZVDIIFPQUKAP-UHFFFAOYSA-N	0	128.091	AB	-0.1	0	Bother	ref	ABBBRN	Nc1c[nH]nc1[N+](=O)[O-]	 
O=[N+]([O-])c1nc[nH]c1CO	ZINC000039061309	07/18/84/171071884	GBBKXKSJYULCBY-UHFFFAOYSA-N	0	143.102	AB	-0.19	0	Bother	ref	ABBBRN	O=[N+]([O-])c1nc[nH]c1CO	 
O=C(O)c1cn(C2CC2)c(=O)[nH]c1=O	ZINC000044225906	53/65/95/351536595	HPWNKQNZJDYTMW-UHFFFAOYSA-N	-1	196.162	AB	-0.43	0	Anodyne	ref	ABAARM	O=C([O-])c1cn(C2CC2)c(=O)[nH]c1=O	 
CC(C)n1cc(C(=O)O)c(=O)[nH]c1=O	ZINC000044225924	60/27/23/325602723	KICJUQBUUHCWJE-UHFFFAOYSA-N	-1	198.178	AB	-0.184	0	Anodyne	ref	ABABRM	CC(C)n1cc(C(=O)[O-])c(=O)[nH]c1=O	 
CCn1cc(C(=O)O)c(=O)[nH]c1=O	ZINC000062710780	37/78/31/343377831	ZJCUHYZJPTXVMB-UHFFFAOYSA-N	-1	184.151	AB	-0.745	0	Anodyne	ref	ABAARM	CCn1cc(C(=O)[O-])c(=O)[nH]c1=O	 
CCCn1cc(C(=O)O)c(=O)[nH]c1=O	ZINC000062710783	11/76/52/167117652	VPMVDBMJVKVOTI-UHFFFAOYSA-N	-1	198.178	AB	-0.355	0	Anodyne	ref	ABAARM	CCCn1cc(C(=O)[O-])c(=O)[nH]c1=O	 
Nc1nc2[nH]ccc2c(=O)[nH]1	ZINC000100004527	30/66/46/169306646	OLAFFPNXVJANFR-UHFFFAOYSA-N	0	150.141	AB	-0.167	0	Anodyne	ref	ABAARN	Nc1nc2[nH]ccc2c(=O)[nH]1	in-vitro
N[C@@H](CCC1OCCO1)C(=O)O	ZINC000114663165	62/13/35/325621335	LNTKVSCXTSGAEH-YFKPBYRVSA-N	0	175.184	AB	-0.449	0	Anodyne	ref	ABABRN	[NH3+][C@@H](CCC1OCCO1)C(=O)[O-]	 
N[C@H](CCC1OCCO1)C(=O)O	ZINC000114663166	62/13/77/325621377	LNTKVSCXTSGAEH-RXMQYKEDSA-N	0	175.184	AB	-0.449	0	Anodyne	ref	ABABRN	[NH3+][C@H](CCC1OCCO1)C(=O)[O-]	 
Cc1nc(-c2c[nH]c(=O)[nH]c2=O)no1	ZINC000238531691	81/11/41/344811141	DOPZJDIHXCCCEM-UHFFFAOYSA-N	-1	194.15	AB	-0.578	3	Anodyne	high	ABABHM	Cc1nc(-c2c[nH]c(=O)[n-]c2=O)no1