O=C(O)CCn1cncn1	ZINC000000128315	34/05/44/169340544	KIJGYTNIFKJHJQ-UHFFFAOYSA-N	-1	141.13	AB	-0.247	0	Anodyne	ref	ABAARM	O=C([O-])CCn1cncn1	 
Nc1nc(C(=O)O)n[nH]1	ZINC000001239568	30/50/32/169305032	MVRGLMCHDCMPKD-UHFFFAOYSA-N	-1	128.091	AB	-0.915	0	Anodyne	ref	ABAARM	Nc1nc(C(=O)[O-])n[nH]1	 
Nc1cc(N)n(N)c(=S)n1	ZINC000001407224	28/69/80/169286980	WTWHUODWOZTEOO-UHFFFAOYSA-N	0	157.202	AB	-0.509	0	Anodyne	ref	ABAARN	Nc1cc(N)n(N)c(=S)n1	 
NC(=O)c1[nH]c(=S)[nH]c1N	ZINC000001409857	16/34/20/169163420	AWXPZHQBLAJAHQ-UHFFFAOYSA-N	-1	158.186	AB	-0.247	3	Anodyne	high	ABAAHM	NC(=O)c1[n-]c(=S)[nH]c1N	 
NC(=O)c1[nH]c(=S)[nH]c1N	ZINC000001409857	16/34/16/169163416	AWXPZHQBLAJAHQ-UHFFFAOYSA-N	0	158.186	AB	-0.247	0	Anodyne	ref	ABAARN	NC(=O)c1[nH]c(=S)[nH]c1N	 
NC(=S)CC(=O)N1CCOCC1	ZINC000001410101	94/50/39/342945039	WNKGERRTWOSDEM-UHFFFAOYSA-N	0	188.252	AB	-0.479	0	Anodyne	ref	ABAARN	NC(=S)CC(=O)N1CCOCC1	 
Nc1nnc(N2CCOCC2)s1	ZINC000001418496	31/09/93/169310993	ZPVDYLQZHMWCDT-UHFFFAOYSA-N	0	186.24	AB	-0.043	0	Anodyne	ref	ABAARN	Nc1nnc(N2CCOCC2)s1	 
CN1CCN(c2nnc(N)s2)CC1	ZINC000001418510	94/48/13/342944813	RIHRWRZTPNBBAS-UHFFFAOYSA-N	1	199.283	AB	-0.128	1	Anodyne	mid	ABAAMO	C[NH+]1CCN(c2nnc(N)s2)CC1	 
CN1CCN(c2nnc(N)s2)CC1	ZINC000001418510	94/48/09/342944809	RIHRWRZTPNBBAS-UHFFFAOYSA-N	0	199.283	AB	-0.128	0	Anodyne	ref	ABAARN	CN1CCN(c2nnc(N)s2)CC1	 
O=C(O)C(=O)c1c[nH]cn1	ZINC000002140565	00/51/60/171005160	RPVXUSIQSQEAFM-UHFFFAOYSA-N	-1	140.098	AB	-0.323	0	Anodyne	ref	ABAARM	O=C([O-])C(=O)c1c[nH]cn1	 
O=C(O)c1cc(=O)[nH]cn1	ZINC000002164507	35/53/56/169355356	QYGHXDAYBIFGKI-UHFFFAOYSA-N	-2	140.098	AB	-0.532	3	Anodyne	high	ABAAHL	O=C([O-])c1cc(=O)[n-]cn1	 
O=C(O)c1cc(=O)[nH]cn1	ZINC000002164507	35/53/54/169355354	QYGHXDAYBIFGKI-UHFFFAOYSA-N	-1	140.098	AB	-0.532	0	Anodyne	ref	ABAARM	O=C([O-])c1cc(=O)[nH]cn1	 
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	 
CNC(=O)CC(N)=S	ZINC000002270711	97/13/84/342971384	SOZFVJHGLHOJIM-UHFFFAOYSA-N	0	132.188	AB	-0.591	0	Anodyne	ref	ABAARN	CNC(=O)CC(N)=S	 
NC(=O)CC(N)=S	ZINC000002446071	14/83/37/169148337	RZZJZGZPXBMZGL-UHFFFAOYSA-N	0	118.161	AB	-0.852	0	Anodyne	ref	ABAARN	NC(=O)CC(N)=S	 
Nc1nc(SCC(=O)O)n[nH]1	ZINC000003032849	30/67/28/169306728	ZMQLPHICWYKYRP-UHFFFAOYSA-N	-1	174.185	AB	-0.436	0	Anodyne	ref	ABAARM	Nc1n[nH]c(SCC(=O)[O-])n1	 
O=[N+]([O-])c1cn[nH]n1	ZINC000003852475	41/51/13/169415113	YXFWFUSVDJIVIV-UHFFFAOYSA-N	0	114.064	AB	-0.287	0	Bother	ref	ABBARN	O=[N+]([O-])c1cn[nH]n1	 
Cn1cnc(C(=O)O)c1C(=O)O	ZINC000004339237	05/39/87/169053987	YARDQACXPOQDMO-UHFFFAOYSA-N	-2	170.124	AB	-0.184	0	Anodyne	ref	ABAARL	Cn1cnc(C(=O)[O-])c1C(=O)[O-]	 
Nc1[nH]cnc1C(=O)N1CCOCC1	ZINC000004715424	19/77/54/171197754	YJEKQIUMRYQZMX-UHFFFAOYSA-N	0	196.21	AB	-0.536	0	Anodyne	ref	ABAARN	Nc1nc[nH]c1C(=O)N1CCOCC1	 
NC(=S)CC(N)=S	ZINC000005410038	35/08/09/207350809	UARRJIMJPIHAPB-UHFFFAOYSA-N	0	134.229	AB	-0.051	0	Anodyne	ref	ABAARN	NC(=S)CC(N)=S	 
Cc1c/c(=N\N)nc(N)[nH]1	ZINC000005758363	00/75/12/343007512	MWYPVCMVSYPXBW-UHFFFAOYSA-N	0	139.162	AB	-0.925	3	Anodyne	high	ABAAHN	Cc1cc(=NN)nc(N)[nH]1	 
Cc1c/c(=N\N)nc(N)[nH]1	ZINC000005758363	00/75/09/343007509	MWYPVCMVSYPXBW-UHFFFAOYSA-N	1	139.162	AB	-0.925	0	Anodyne	ref	ABAARO	Cc1cc(NN)[nH+]c(N)n1	 
Nc1cc2ncnn2c(S)n1	ZINC000006057304	28/91/14/169289114	XYIHXJOPZQPXTJ-UHFFFAOYSA-N	0	167.197	AB	-0.005	0	Anodyne	ref	ABAARN	Nc1cc2[nH]cnn2c(=S)n1	 
O=C(O)c1c[nH]c(O)n1	ZINC000006667673	35/59/81/169355981	XJSWLMGZMRUNLP-UHFFFAOYSA-N	-1	128.087	AB	-0.187	0	Anodyne	ref	ABAARM	O=C([O-])c1c[nH]c(=O)[nH]1	 
CC(=O)Nc1n[nH]c(C(=O)O)n1	ZINC000006857077	28/70/18/166287018	PHESXJZMXVQJEJ-UHFFFAOYSA-N	-2	170.128	AB	-0.539	3	Anodyne	high	ABAAHL	CC(=O)Nc1nc(C(=O)[O-])n[n-]1	 
CC(=O)Nc1n[nH]c(C(=O)O)n1	ZINC000006857077	28/70/14/166287014	PHESXJZMXVQJEJ-UHFFFAOYSA-N	-1	170.128	AB	-0.539	0	Anodyne	ref	ABAARM	CC(=O)Nc1nc(C(=O)[O-])n[nH]1	 
N#Cc1nc[nH]c1N	ZINC000008628646	02/17/65/171021765	XEPBRDBFOSKYCF-UHFFFAOYSA-N	0	108.104	AB	-0.136	0	Mild	ref	ABEARN	N#Cc1[nH]cnc1N	in-vitro
Nc1nc[nH]c1[N+](=O)[O-]	ZINC000012957904	30/83/46/169308346	DPBQZIHMIPYKHX-UHFFFAOYSA-N	0	128.091	AB	-0.1	1	Bother	mid	ABBBMN	Nc1nc[nH]c1[N+](=O)[O-]	 
Nc1nc[nH]c1[N+](=O)[O-]	ZINC000012957904	30/83/45/169308345	DPBQZIHMIPYKHX-UHFFFAOYSA-N	0	128.091	AB	-0.1	0	Bother	ref	ABBBRN	Nc1[nH]cnc1[N+](=O)[O-]	 
O=C(O)C[C@@H]1C(=O)Nc2ncnn21	ZINC000013638960	34/24/64/169342464	YFAQQKWUIGRUNF-GSVOUGTGSA-N	-1	182.139	AB	-0.754	0	Anodyne	ref	ABABRM	O=C([O-])C[C@@H]1C(=O)Nc2ncnn21	 
O=C(O)C[C@H]1C(=O)Nc2ncnn21	ZINC000013638963	34/30/87/169343087	YFAQQKWUIGRUNF-VKHMYHEASA-N	-1	182.139	AB	-0.754	0	Anodyne	ref	ABABRM	O=C([O-])C[C@H]1C(=O)Nc2ncnn21	 
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-]	 
Nc1ncn[nH]1	ZINC000016889962	30/97/54/169309754	KLSJWNVTNUYHDU-UHFFFAOYSA-N	0	84.082	AB	-0.613	0	Anodyne	ref	ABAARN	Nc1nc[nH]n1	in-vitro metabolite
NC(=S)c1[nH]cnc1N	ZINC000016955122	16/70/32/169167032	ZIXKTZQNKUSNPW-UHFFFAOYSA-N	0	142.187	AB	-0.374	0	Anodyne	ref	ABAARN	NC(=S)c1[nH]cnc1N	 
Nc1nnc(S)[nH]1	ZINC000016955814	31/14/29/169311429	WZUUZPAYWFIBDF-UHFFFAOYSA-N	0	116.149	AB	-0.324	0	Anodyne	ref	ABAARN	NC1N=NC(=S)N1	 
Cc1cc(/C=N/O)[nH]c(=O)n1	ZINC000018039369	72/39/60/168723960	NTWNLPJRFQXHEX-XVNBXDOJSA-N	0	153.141	AB	-0.114	0	Mild	ref	ABEARN	Cc1cc(/C=N/O)[nH]c(=O)n1	 
CCOC(=O)c1nc(N)n[nH]1	ZINC000018168376	37/56/47/167375647	MLVNUTAJXZZPCJ-UHFFFAOYSA-N	-1	156.145	AB	-0.436	3	Anodyne	high	ABAAHM	CCOC(=O)c1nc(N)n[n-]1	 
CCOC(=O)c1nc(N)n[nH]1	ZINC000018168376	37/56/43/167375643	MLVNUTAJXZZPCJ-UHFFFAOYSA-N	-1	156.145	AB	-0.436	3	Anodyne	high	ABAAHM	CCOC(=O)c1n[n-]c(N)n1	 
CCOC(=O)c1nc(N)n[nH]1	ZINC000018168376	37/56/40/167375640	MLVNUTAJXZZPCJ-UHFFFAOYSA-N	-1	156.145	AB	-0.436	3	Anodyne	high	ABAAHM	CCOC(=O)c1nnc(N)[n-]1	 
CCOC(=O)c1nc(N)n[nH]1	ZINC000018168376	37/56/37/167375637	MLVNUTAJXZZPCJ-UHFFFAOYSA-N	0	156.145	AB	-0.436	1	Anodyne	mid	ABAAMN	CCOC(=O)c1n[nH]c(N)n1	 
CCOC(=O)c1nc(N)n[nH]1	ZINC000018168376	37/56/32/167375632	MLVNUTAJXZZPCJ-UHFFFAOYSA-N	0	156.145	AB	-0.436	0	Anodyne	ref	ABAARN	CCOC(=O)c1nc(N)n[nH]1	 
Nc1cnc2ncnn2c1	ZINC000018556069	30/25/26/169302526	FOUZBPKQRMUNHA-UHFFFAOYSA-N	0	135.13	AB	-0.294	0	Anodyne	ref	ABABRN	Nc1cnc2ncnn2c1	 
NN1CCCC1	ZINC000019167244	23/41/49/169234149	SBMSLRMNBSMKQC-UHFFFAOYSA-N	1	86.138	AB	-0.044	2	Anodyne	low	ABAALO	[NH3+]N1CCCC1	 
NN1CCCC1	ZINC000019167244	23/41/48/169234148	SBMSLRMNBSMKQC-UHFFFAOYSA-N	0	86.138	AB	-0.044	0	Anodyne	ref	ABAARN	NN1CCCC1	 
COC(=O)CCN1CCOCC1	ZINC000019691847	08/73/98/168087398	YMSLLIGKMYXCPK-UHFFFAOYSA-N	1	173.212	AB	-0.118	1	Anodyne	mid	ABAAMO	COC(=O)CC[NH+]1CCOCC1	 
COC(=O)CCN1CCOCC1	ZINC000019691847	08/73/93/168087393	YMSLLIGKMYXCPK-UHFFFAOYSA-N	0	173.212	AB	-0.118	0	Anodyne	ref	ABAARN	COC(=O)CCN1CCOCC1	 
NCCSc1n[nH]c(N)n1	ZINC000019802968	19/35/97/169193597	YWCOCJHGBXUGGY-UHFFFAOYSA-N	1	159.218	AB	-0.562	0	Anodyne	ref	ABABRO	Nc1n[nH]c(SCC[NH3+])n1	 
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	 
CN(C)C(=O)CC(N)=S	ZINC000020283699	03/89/79/171038979	UNFBZUFVHKNKEW-UHFFFAOYSA-N	0	146.215	AB	-0.249	0	Anodyne	ref	ABAARN	CN(C)C(=O)CC(N)=S	 
N#C[C@H](N)C(N)=S	ZINC000022130297	04/17/13/171041713	FGPAUJIWHZGCDL-REOHCLBHSA-N	1	115.161	AB	-0.877	2	Mild	low	ABEBLO	N#C[C@H]([NH3+])C(N)=S	 
N#C[C@H](N)C(N)=S	ZINC000022130297	04/17/11/171041711	FGPAUJIWHZGCDL-REOHCLBHSA-N	0	115.161	AB	-0.877	0	Mild	ref	ABEBRN	N#C[C@H](N)C(N)=S	 
N#C[C@@H](N)C(N)=S	ZINC000022130298	04/19/60/171041960	FGPAUJIWHZGCDL-UWTATZPHSA-N	1	115.161	AB	-0.877	2	Mild	low	ABEBLO	N#C[C@@H]([NH3+])C(N)=S	 
N#C[C@@H](N)C(N)=S	ZINC000022130298	04/19/56/171041956	FGPAUJIWHZGCDL-UWTATZPHSA-N	0	115.161	AB	-0.877	0	Mild	ref	ABEBRN	N#C[C@@H](N)C(N)=S	 
O=C(O)/C(=N\O)c1c[nH]cn1	ZINC000022130311	04/16/72/171041672	RIXWYIYYTGHFEM-YWEYNIOJSA-N	-2	155.113	AB	-0.327	3	Mild	high	ABEBHL	O=C([O-])/C(=N\[O-])c1c[nH]cn1	 
O=C(O)/C(=N\O)c1c[nH]cn1	ZINC000022130311	04/16/70/171041670	RIXWYIYYTGHFEM-YWEYNIOJSA-N	-1	155.113	AB	-0.327	0	Mild	ref	ABEBRM	O=C([O-])/C(=N\O)c1c[nH]cn1	 
O=[N+]([O-])c1[nH]cnc1S(=O)(=O)O	ZINC000022130312	04/18/16/171041816	JKRWQMVAXACXQJ-UHFFFAOYSA-N	-2	193.14	AB	-0.435	3	Bother	high	ABBBHL	O=[N+]([O-])c1nc[n-]c1S(=O)(=O)[O-]	 
O=[N+]([O-])c1[nH]cnc1S(=O)(=O)O	ZINC000022130312	04/18/13/171041813	JKRWQMVAXACXQJ-UHFFFAOYSA-N	-2	193.14	AB	-0.435	3	Bother	high	ABBBHL	O=[N+]([O-])c1[n-]cnc1S(=O)(=O)[O-]	 
O=[N+]([O-])c1[nH]cnc1S(=O)(=O)O	ZINC000022130312	04/18/11/171041811	JKRWQMVAXACXQJ-UHFFFAOYSA-N	-1	193.14	AB	-0.435	0	Bother	ref	ABBBRM	O=[N+]([O-])c1nc[nH]c1S(=O)(=O)[O-]	 
CNC(=O)c1nc[nH]c1N	ZINC000022130313	07/92/73/343079273	KDDMHNRJLWGNAE-UHFFFAOYSA-N	0	140.146	AB	-0.649	0	Anodyne	ref	ABABRN	CNC(=O)c1[nH]cnc1N	 
N#C/C(=N/O)C(N)=S	ZINC000033373311	05/05/03/171050503	FBVPWNIBLBCCBC-KXFIGUGUSA-N	-1	129.144	AB	-0.374	0	Mild	ref	ABEBRM	N#C/C(=N/[O-])C(N)=S	 
Cn1nnc(C(N)=S)c1S	ZINC000033373312	06/77/32/169067732	USDXPZKFAQJMCG-UHFFFAOYSA-N	-1	174.254	AB	-0.262	0	Anodyne	ref	ABABRM	Cn1[n-]nc(C(N)=S)c1=S	 
CNC(=S)c1n[nH]nc1S	ZINC000033373313	10/48/38/343104838	RAXZDYMMDWSMMS-UHFFFAOYSA-N	-1	174.254	AB	-0.012	0	Anodyne	ref	ABABRM	CNC(=S)c1n[n-][nH]c1=S	 
Nc1nc(SCCO)n[nH]1	ZINC000033413796	30/72/13/169307213	USHHSFSVOOBVFI-UHFFFAOYSA-N	0	160.202	AB	-0.529	0	Anodyne	ref	ABAARN	Nc1n[nH]c(SCCO)n1	 
CCOC(=O)c1nc[nH]c1NN	ZINC000033414040	37/72/39/167377239	LENKOKMNIJOGRM-UHFFFAOYSA-N	0	170.172	AB	-0.128	0	Anodyne	ref	ABABRN	CCOC(=O)c1[nH]cnc1NN	 
CNC(=O)c1nc[nH]c1NN	ZINC000033414043	97/82/09/167978209	XMWFXOCCMKNUCT-UHFFFAOYSA-N	0	155.161	AB	-0.945	0	Anodyne	ref	ABABRN	CNC(=O)c1[nH]cnc1NN	 
CNC(=O)c1nnsc1N	ZINC000033414046	10/47/75/343104775	AAECUPMCKLAWMT-UHFFFAOYSA-N	0	158.186	AB	-0.52	0	Anodyne	ref	ABABRN	CNC(=O)c1nnsc1N	 
N=C(N)C(=O)O	ZINC000033414075	13/56/74/169135674	WHSFCMKKZRMSEQ-UHFFFAOYSA-N	0	88.066	AB	-0.993	0	Anodyne	ref	ABABRN	NC(=[NH2+])C(=O)[O-]	 
NC(=S)c1[nH]cnc1O	ZINC000038167257	16/61/38/169166138	IMTOYIQNFGNXGM-UHFFFAOYSA-N	0	143.171	AB	-0.251	3	Anodyne	high	ABAAHN	NC(=S)c1[nH]cnc1O	 
NC(=S)c1[nH]cnc1O	ZINC000038167257	16/61/34/169166134	IMTOYIQNFGNXGM-UHFFFAOYSA-N	0	143.171	AB	-0.251	0	Anodyne	ref	ABAARN	NC(=S)C1NC=NC1=O	 
O=C1N=C(O)CN1[N+](=O)[O-]	ZINC000038292434	06/92/46/171069246	JLADTIPBYWSGLM-UHFFFAOYSA-N	0	145.074	AB	-0.43	0	Anodyne	ref	ABABRN	O=C1CN([N+](=O)[O-])C(=O)N1	 
COC(=O)[C@@H]1CN(C)CCC1=O	ZINC000049588699	11/13/14/168111314	BKCOINBLEJIZGR-ZCFIWIBFSA-N	1	171.196	AB	-0.32	2	Anodyne	low	ABAALO	COC(=O)[C@@H]1C[N@@H+](C)CCC1=O	 
COC(=O)[C@@H]1CN(C)CCC1=O	ZINC000049588699	11/13/13/168111313	BKCOINBLEJIZGR-ZCFIWIBFSA-N	1	171.196	AB	-0.32	2	Anodyne	low	ABAALO	COC(=O)[C@@H]1C[N@H+](C)CCC1=O	 
COC(=O)[C@@H]1CN(C)CCC1=O	ZINC000049588699	11/13/11/168111311	BKCOINBLEJIZGR-ZCFIWIBFSA-N	1	171.196	AB	-0.32	2	Anodyne	low	ABAALO	COC(=O)C1=C(O)CC[N@@H+](C)C1	 
COC(=O)[C@@H]1CN(C)CCC1=O	ZINC000049588699	11/13/09/168111309	BKCOINBLEJIZGR-ZCFIWIBFSA-N	1	171.196	AB	-0.32	2	Anodyne	low	ABAALO	COC(=O)C1=C(O)CC[N@H+](C)C1	 
COC(=O)[C@@H]1CN(C)CCC1=O	ZINC000049588699	11/13/06/168111306	BKCOINBLEJIZGR-ZCFIWIBFSA-N	0	171.196	AB	-0.32	0	Anodyne	ref	ABAARN	COC(=O)[C@@H]1CN(C)CCC1=O	 
COC(=O)[C@H]1CN(C)CCC1=O	ZINC000049588700	09/46/87/171094687	BKCOINBLEJIZGR-LURJTMIESA-N	1	171.196	AB	-0.32	2	Anodyne	low	ABAALO	COC(=O)[C@H]1C[N@@H+](C)CCC1=O	 
COC(=O)[C@H]1CN(C)CCC1=O	ZINC000049588700	09/46/85/171094685	BKCOINBLEJIZGR-LURJTMIESA-N	1	171.196	AB	-0.32	2	Anodyne	low	ABAALO	COC(=O)[C@H]1C[N@H+](C)CCC1=O	 
COC(=O)[C@H]1CN(C)CCC1=O	ZINC000049588700	09/46/83/171094683	BKCOINBLEJIZGR-LURJTMIESA-N	1	171.196	AB	-0.32	2	Anodyne	low	ABAALO	COC(=O)C1=C(O)CC[N@@H+](C)C1	 
COC(=O)[C@H]1CN(C)CCC1=O	ZINC000049588700	09/46/81/171094681	BKCOINBLEJIZGR-LURJTMIESA-N	1	171.196	AB	-0.32	2	Anodyne	low	ABAALO	COC(=O)C1=C(O)CC[N@H+](C)C1	 
COC(=O)[C@H]1CN(C)CCC1=O	ZINC000049588700	09/46/79/171094679	BKCOINBLEJIZGR-LURJTMIESA-N	0	171.196	AB	-0.32	0	Anodyne	ref	ABAARN	COC(=O)[C@H]1CN(C)CCC1=O	 
CN(C)C(=O)c1n[nH]c(N)n1	ZINC000054957009	33/23/80/343332380	LHFFZPOUFUWQOT-UHFFFAOYSA-N	0	155.161	AB	-0.911	0	Anodyne	ref	ABAARN	CN(C)C(=O)c1nc(N)n[nH]1	 
O=C[C@H]1C(=O)N=C2C=CC=CN2C1=O	ZINC000100316678	69/51/08/351695108	GWMOMNJYLABQQH-LURJTMIESA-N	0	190.158	AB	-0.348	2	Mild	low	ABEBLN	O=Cc1c(O)nc2ccccn2c1=O	 
O=C[C@H]1C(=O)N=C2C=CC=CN2C1=O	ZINC000100316678	69/51/02/351695102	GWMOMNJYLABQQH-LURJTMIESA-N	-1	190.158	AB	-0.348	0	Mild	ref	ABEBRM	O=Cc1c([O-])nc2ccccn2c1=O	 
O=C[C@@H]1C(=O)N=C2C=CC=CN2C1=O	ZINC000100316680	39/98/53/169399853	GWMOMNJYLABQQH-ZCFIWIBFSA-N	0	190.158	AB	-0.348	2	Mild	low	ABEBLN	O=Cc1c(O)nc2ccccn2c1=O	 
O=C[C@@H]1C(=O)N=C2C=CC=CN2C1=O	ZINC000100316680	39/98/52/169399852	GWMOMNJYLABQQH-ZCFIWIBFSA-N	-1	190.158	AB	-0.348	0	Mild	ref	ABEBRM	O=Cc1c([O-])nc2ccccn2c1=O	 
O=[P@@H](O)CO	ZINC000100405250	14/48/18/171144818	SIGZYWRTSGWBNO-UHFFFAOYSA-N	-1	96.022	AB	-0.597	1	Anodyne	mid	ABABMM	O=[P@H]([O-])CO	 
O=[P@@H](O)CO	ZINC000100405250	14/48/16/171144816	SIGZYWRTSGWBNO-UHFFFAOYSA-N	-1	96.022	AB	-0.597	0	Anodyne	ref	ABABRM	O=[P@@H]([O-])CO