N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000000035766	01/62/10/344016210	OCYJXSUPZMNXEN-IUCAKERBSA-N	0	212.205	BB	-0.052	3	Bother	high	BBBAHN	N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	in-vitro
N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000000035766	01/62/00/344016200	OCYJXSUPZMNXEN-IUCAKERBSA-N	1	212.205	BB	-0.052	0	Bother	ref	BBBARO	[NH3+][C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	in-vitro
N/C(O)=N/S(=O)(=O)c1ccc(N)cc1	ZINC000000053961	18/44/21/181184421	WVAKABMNNSMCDK-UHFFFAOYSA-N	0	215.234	BB	-0.17	2	Mild	low	BBEALN	NC(O)=NS(=O)(=O)c1ccc(N)cc1	world
N/C(O)=N/S(=O)(=O)c1ccc(N)cc1	ZINC000000053961	18/44/19/181184419	WVAKABMNNSMCDK-UHFFFAOYSA-N	-1	215.234	BB	-0.17	1	Mild	mid	BBEAMM	NC([O-])=NS(=O)(=O)c1ccc(N)cc1	world
N/C(O)=N/S(=O)(=O)c1ccc(N)cc1	ZINC000000053961	18/44/15/181184415	WVAKABMNNSMCDK-UHFFFAOYSA-N	-1	215.234	BB	-0.17	1	Mild	mid	BBEAMM	NC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	world
N/C(O)=N/S(=O)(=O)c1ccc(N)cc1	ZINC000000053961	18/44/11/181184411	WVAKABMNNSMCDK-UHFFFAOYSA-N	-1	215.234	BB	-0.17	0	Mild	ref	BBEARM	NC(=O)N=S(=O)([O-])c1ccc(N)cc1	world
NC(=O)c1ccc([N+](=O)[O-])cc1C(N)=O	ZINC000000056712	30/24/90/181302490	XWCDSCYRIROFIO-UHFFFAOYSA-N	0	209.161	BB	-0.207	0	Bother	ref	BBBARN	NC(=O)c1ccc([N+](=O)[O-])cc1C(N)=O	 
CCOC(=O)Cn1cnc2c(N)ncnc21	ZINC000000057061	23/76/34/170237634	MCOVDURKZQNFBE-UHFFFAOYSA-N	0	221.22	BB	-0.028	0	Anodyne	ref	BBAARN	CCOC(=O)Cn1cnc2c(N)ncnc21	 
NC(=O)c1cccc([N+](=O)[O-])c1C(N)=O	ZINC000000255728	12/88/87/491128887	GMOAOEGBMSRFFQ-UHFFFAOYSA-N	0	209.161	BB	-0.207	0	Bother	ref	BBBARN	NC(=O)c1cccc([N+](=O)[O-])c1C(N)=O	 
Cc1nccn1CCc1nc(N)nc(N)n1	ZINC000000612652	26/11/91/180261191	DRQWQDPSMJHCCM-UHFFFAOYSA-N	2	219.252	BB	-0.216	2	Anodyne	low	BBAALP	Cc1[nH+]ccn1CCc1nc(N)nc(N)[nH+]1	 
Cc1nccn1CCc1nc(N)nc(N)n1	ZINC000000612652	26/11/90/180261190	DRQWQDPSMJHCCM-UHFFFAOYSA-N	1	219.252	BB	-0.216	1	Anodyne	mid	BBAAMO	Cc1[nH+]ccn1CCc1nc(N)nc(N)n1	 
Cc1nccn1CCc1nc(N)nc(N)n1	ZINC000000612652	26/11/87/180261187	DRQWQDPSMJHCCM-UHFFFAOYSA-N	0	219.252	BB	-0.216	0	Anodyne	ref	BBAARN	Cc1nccn1CCc1nc(N)nc(N)n1	 
Nc1nc(=O)[nH]cc1I	ZINC000000967457	69/48/79/342694879	UFVWJVAMULFOMC-UHFFFAOYSA-N	-1	237.0	BB	-0.043	3	Anodyne	high	BBAAHM	Nc1nc(=O)[n-]cc1I	 
Nc1nc(=O)[nH]cc1I	ZINC000000967457	69/48/76/342694876	UFVWJVAMULFOMC-UHFFFAOYSA-N	0	237.0	BB	-0.043	0	Anodyne	ref	BBAARN	Nc1nc(=O)[nH]cc1I	 
Cn1c([N+](=O)[O-])cnc1COC(N)=O	ZINC000001482167	85/92/89/355859289	PQFRTXSWDXZRRS-UHFFFAOYSA-N	0	200.154	BB	-0.076	0	Bother	ref	BBBARN	Cn1c([N+](=O)[O-])cnc1COC(N)=O	in-man
N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	ZINC000001532673	68/02/14/571680214	LEVWYRKDKASIDU-IMJSIDKUSA-N	0	240.306	BB	-0.808	0	Reactive	ref	BBGARN	[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	world endogenous
O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1	ZINC000001532937	90/14/85/383901485	VWQZJJZGISNFOE-UHFFFAOYSA-N	-2	233.187	BB	-0.11	3	Anodyne	high	BBAAHL	O=C([O-])C(=O)Nc1cccc(-c2nn[n-]n2)c1	in-man
O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1	ZINC000001532937	90/14/82/383901482	VWQZJJZGISNFOE-UHFFFAOYSA-N	-2	233.187	BB	-0.11	3	Anodyne	high	BBAAHL	O=C([O-])C(=O)Nc1cccc(-c2nnn[n-]2)c1	in-man
O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1	ZINC000001532937	90/14/77/383901477	VWQZJJZGISNFOE-UHFFFAOYSA-N	-1	233.187	BB	-0.11	0	Anodyne	ref	BBAARM	O=C([O-])C(=O)Nc1cccc(-c2nn[nH]n2)c1	in-man
O=C(O)CC[C@@H](CP(=O)(O)O)C(=O)O	ZINC000001542148	90/61/28/383906128	ISEYJGQFXSTPMQ-BYPYZUCNSA-N	-4	226.121	BB	-0.27	3	Anodyne	high	BBAAHL	O=C([O-])CC[C@@H](CP(=O)([O-])[O-])C(=O)[O-]	in-vivo
O=C(O)CC[C@@H](CP(=O)(O)O)C(=O)O	ZINC000001542148	90/61/22/383906122	ISEYJGQFXSTPMQ-BYPYZUCNSA-N	-3	226.121	BB	-0.27	1	Anodyne	mid	BBAAML	O=C([O-])CC[C@@H](C[P@@](=O)([O-])O)C(=O)[O-]	in-vivo
O=C(O)CC[C@@H](CP(=O)(O)O)C(=O)O	ZINC000001542148	90/61/11/383906111	ISEYJGQFXSTPMQ-BYPYZUCNSA-N	-3	226.121	BB	-0.27	0	Anodyne	ref	BBAARL	O=C([O-])CC[C@@H](C[P@](=O)([O-])O)C(=O)[O-]	in-vivo
COCCOCCOCCOCCO	ZINC000001580161	35/93/01/174359301	ZNYRFEPBTVGZDN-UHFFFAOYSA-N	0	208.254	BB	-0.325	0	Anodyne	ref	BBAARN	COCCOCCOCCOCCO	in-vivo
CSCC[C@H](N)C(=O)NCC(=O)O	ZINC000001593212	70/47/60/342704760	QXOHLNCNYLGICT-YFKPBYRVSA-N	-1	206.267	BB	-0.732	3	Anodyne	high	BBAAHM	CSCC[C@H](N)C(=O)NCC(=O)[O-]	in-man endogenous
CSCC[C@H](N)C(=O)NCC(=O)O	ZINC000001593212	70/47/59/342704759	QXOHLNCNYLGICT-YFKPBYRVSA-N	0	206.267	BB	-0.732	0	Anodyne	ref	BBAARN	CSCC[C@H]([NH3+])C(=O)NCC(=O)[O-]	in-man endogenous
COC(=O)CC(O)(CC(=O)OC)C(=O)OC	ZINC000001701815	88/29/10/355882910	HDDLVZWGOPWKFW-UHFFFAOYSA-N	0	234.204	BB	-0.983	0	Anodyne	ref	BBAARN	COC(=O)CC(O)(CC(=O)OC)C(=O)OC	 
CO[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12	ZINC000001752316	71/19/85/342711985	DXBHDBLZPXQALN-WCTZXXKLSA-N	0	204.222	BB	-0.13	0	Anodyne	ref	BBAARN	CO[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12	in-vitro
O=S(=O)(O)CCCCS(=O)(=O)O	ZINC000001763010	71/22/98/342712298	VERAMNDAEAQRGS-UHFFFAOYSA-N	-2	218.252	BB	-0.458	0	Anodyne	ref	BBAARL	O=S(=O)([O-])CCCCS(=O)(=O)[O-]	 
COC(=O)c1nc(O)[nH]c(=O)c1Cl	ZINC000001847081	71/29/16/342712916	XDXHOMYOYYIQHJ-UHFFFAOYSA-N	-1	204.569	BB	-0.085	3	Anodyne	high	BBAAHM	COC(=O)c1[n-]c(=O)[nH]c(=O)c1Cl	 
COC(=O)c1nc(O)[nH]c(=O)c1Cl	ZINC000001847081	71/29/15/342712915	XDXHOMYOYYIQHJ-UHFFFAOYSA-N	0	204.569	BB	-0.085	1	Anodyne	mid	BBAAMN	COC(=O)c1[nH]c(=O)[nH]c(=O)c1Cl	 
COC(=O)c1nc(O)[nH]c(=O)c1Cl	ZINC000001847081	71/29/14/342712914	XDXHOMYOYYIQHJ-UHFFFAOYSA-N	-1	204.569	BB	-0.085	0	Anodyne	ref	BBAARM	COC(=O)c1[nH]c(=O)[n-]c(=O)c1Cl	 
N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12	ZINC000002003379	71/42/80/342714280	OQSAFIZCBAZPMY-AWFVSMACSA-N	0	234.664	BB	-0.236	1	Anodyne	mid	BBAAMN	[NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12	in-vitro
N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12	ZINC000002003379	71/42/79/342714279	OQSAFIZCBAZPMY-AWFVSMACSA-N	-1	234.664	BB	-0.236	0	Anodyne	ref	BBAARM	N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12	in-vitro
CC1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1	ZINC000002012927	08/06/03/168080603	NVIAYEIXYQCDAN-FFWSUHOLSA-N	0	214.246	BB	-0.413	1	Anodyne	mid	BBAAMN	CC1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@@H]2SC1	 
CC1=C(C(=O)O)N2C(=O)[C@H](N)[C@@H]2SC1	ZINC000002012927	08/06/01/168080601	NVIAYEIXYQCDAN-FFWSUHOLSA-N	-1	214.246	BB	-0.413	0	Anodyne	ref	BBAARM	CC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1	 
Nc1cc(S(=O)(=O)O)cc(C(=O)O)c1O	ZINC000002034090	71/48/33/342714833	ZLTOYIGWKLTQBJ-UHFFFAOYSA-N	-2	233.201	BB	-0.081	0	Anodyne	ref	BBAARL	Nc1cc(S(=O)(=O)[O-])cc(C(=O)[O-])c1O	 
COP(=O)(CCC(=O)NCO)OC	ZINC000002035644	66/97/95/174669795	MCONGYNHPPCHSD-UHFFFAOYSA-N	0	211.154	BB	-0.072	0	Anodyne	ref	BBAARN	COP(=O)(CCC(=O)NCO)OC	 
CC1=C(C(=O)O)N2C(=O)[C@H](N)[C@H]2SC1	ZINC000002169124	08/03/44/168080344	NVIAYEIXYQCDAN-MHTLYPKNSA-N	0	214.246	BB	-0.413	1	Anodyne	mid	BBAAMN	CC1=C(C(=O)[O-])N2C(=O)[C@H]([NH3+])[C@H]2SC1	 
CC1=C(C(=O)O)N2C(=O)[C@H](N)[C@H]2SC1	ZINC000002169124	08/03/43/168080343	NVIAYEIXYQCDAN-MHTLYPKNSA-N	-1	214.246	BB	-0.413	0	Anodyne	ref	BBAARM	CC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@H]2SC1	 
CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000002169125	08/04/71/168080471	NVIAYEIXYQCDAN-FBCQKBJTSA-N	0	214.246	BB	-0.413	1	Anodyne	mid	BBAAMN	CC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@@H]2SC1	 
CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000002169125	08/04/69/168080469	NVIAYEIXYQCDAN-FBCQKBJTSA-N	-1	214.246	BB	-0.413	0	Anodyne	ref	BBAARM	CC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1	 
CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	ZINC000002169127	08/02/07/168080207	NVIAYEIXYQCDAN-CLZZGJSISA-N	0	214.246	BB	-0.413	1	Anodyne	mid	BBAAMN	CC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1	in-vitro
CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	ZINC000002169127	08/02/04/168080204	NVIAYEIXYQCDAN-CLZZGJSISA-N	-1	214.246	BB	-0.413	0	Anodyne	ref	BBAARM	CC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1	in-vitro
CN(C)C(=O)c1cccnc1S(N)(=O)=O	ZINC000002507151	39/19/60/172391960	WYFKZPLSYVJLRB-UHFFFAOYSA-N	0	229.261	BB	-0.569	0	Anodyne	ref	BBAARN	CN(C)C(=O)c1cccnc1S(N)(=O)=O	 
NNc1ccc(S(=O)(=O)CCO)cc1	ZINC000002510680	51/93/53/181519353	IQIBZZZBPKFTAE-UHFFFAOYSA-N	0	216.262	BB	-0.262	0	Anodyne	ref	BBABRN	NNc1ccc(S(=O)(=O)CCO)cc1	 
CCCn1c(N)c(N)c(=O)n(CCC)c1=O	ZINC000002525887	72/24/38/342722438	SVMBOONGPUFHRA-UHFFFAOYSA-N	0	226.28	BB	-0.006	0	Anodyne	ref	BBAARN	CCCn1c(N)c(N)c(=O)n(CCC)c1=O	in-vitro
CC(C)(C)OC(=O)N[C@@H](CN)C(=O)O	ZINC000002560679	72/41/82/342724182	KRJLRVZLNABMAT-YFKPBYRVSA-N	0	204.226	BB	-0.077	0	Anodyne	ref	BBAARN	CC(C)(C)OC(=O)N[C@@H](C[NH3+])C(=O)[O-]	 
CC(C)(C)OC(=O)N[C@H](CN)C(=O)O	ZINC000002568810	92/68/08/187926808	KRJLRVZLNABMAT-RXMQYKEDSA-N	0	204.226	BB	-0.077	0	Anodyne	ref	BBAARN	CC(C)(C)OC(=O)N[C@H](C[NH3+])C(=O)[O-]	 
O=S(=O)(O)C[C@@H](O)C[n+]1ccccc1	ZINC000003040198	70/03/80/342700380	RJPRZHQPROLZRW-QMMMGPOBSA-O	0	218.254	BB	-0.777	0	Anodyne	ref	BBAARN	O=S(=O)([O-])C[C@@H](O)C[n+]1ccccc1	 
O=S(=O)(O)C[C@H](O)C[n+]1ccccc1	ZINC000003040200	70/03/05/342700305	RJPRZHQPROLZRW-MRVPVSSYSA-O	0	218.254	BB	-0.777	0	Anodyne	ref	BBAARN	O=S(=O)([O-])C[C@H](O)C[n+]1ccccc1	 
O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1	ZINC000003781245	73/76/46/342737646	UUTKICFRNVKFRG-WDSKDSINSA-N	-1	244.272	BB	-0.749	0	Anodyne	ref	BBAARM	O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)[O-])N1	world
CC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003830813	02/76/60/384027660	DBVJJBKOTRCVKF-UHFFFAOYSA-N	-4	206.027	BB	-0.992	3	Anodyne	high	BBAAHL	CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	fda
CC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003830813	02/76/50/384027650	DBVJJBKOTRCVKF-UHFFFAOYSA-N	-4	206.027	BB	-0.992	2	Anodyne	low	BBAALL	CC(O)(P(=O)([O-])O)[P@](=O)([O-])O	fda
CC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003830813	02/76/37/384027637	DBVJJBKOTRCVKF-UHFFFAOYSA-N	-2	206.027	BB	-0.992	2	Anodyne	low	BBAALL	CC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	fda
Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	ZINC000003885128	10/21/65/188102165	DZJCUJCWFQPICK-UHFFFAOYSA-N	0	217.206	BB	-0.176	0	Bother	ref	BBBARN	Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	 
OCCOCCOCCOCCOCCO	ZINC000004283769	08/66/99/183086699	JLFNLZLINWHATN-UHFFFAOYSA-N	0	238.28	BB	-0.963	0	Anodyne	ref	BBAARN	OCCOCCOCCOCCOCCO	in-vitro
CO[C@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12	ZINC000004556901	74/92/25/342749225	DXBHDBLZPXQALN-XUTVFYLZSA-N	0	204.222	BB	-0.13	0	Anodyne	ref	BBAARN	CO[C@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12	 
COC(=O)c1[nH]c(=O)[nH]c(=O)c1Br	ZINC000004771104	08/03/58/384080358	UJCPEPQYSPRWGU-UHFFFAOYSA-N	-1	249.02	BB	-0.388	3	Anodyne	high	BBAAHM	COC(=O)c1[n-]c(=O)[nH]c(=O)c1Br	in-vitro biogenic
COC(=O)c1[nH]c(=O)[nH]c(=O)c1Br	ZINC000004771104	08/03/50/384080350	UJCPEPQYSPRWGU-UHFFFAOYSA-N	0	249.02	BB	-0.388	1	Anodyne	mid	BBAAMN	COC(=O)c1[nH]c(=O)[nH]c(=O)c1Br	in-vitro biogenic
COC(=O)c1[nH]c(=O)[nH]c(=O)c1Br	ZINC000004771104	08/03/37/384080337	UJCPEPQYSPRWGU-UHFFFAOYSA-N	-1	249.02	BB	-0.388	0	Anodyne	ref	BBAARM	COC(=O)c1[nH]c(=O)[n-]c(=O)c1Br	in-vitro biogenic
O=c1[nH]cnc2c1ncn2[C@H]1C=C[C@@H](CO)O1	ZINC000005893421	97/89/17/182978917	TYQPBHYPIRLWKU-NKWVEPMBSA-N	-1	234.215	BB	-0.435	3	Anodyne	high	BBABHM	O=c1[n-]cnc2c1ncn2[C@H]1C=C[C@@H](CO)O1	 
O=c1[nH]cnc2c1ncn2[C@H]1C=C[C@@H](CO)O1	ZINC000005893421	97/89/16/182978916	TYQPBHYPIRLWKU-NKWVEPMBSA-N	0	234.215	BB	-0.435	0	Anodyne	ref	BBABRN	O=c1[nH]cnc2c1ncn2[C@H]1C=C[C@@H](CO)O1	 
O=C(CCl)NNC(=O)C(F)(F)F	ZINC000008731346	21/08/87/560210887	DYKIVKLXFDNBMY-UHFFFAOYSA-N	-2	204.535	BB	-0.065	3	Reactive	high	BBGAHL	O=C(CCl)[N-][N-]C(=O)C(F)(F)F	in-vitro
O=C(CCl)NNC(=O)C(F)(F)F	ZINC000008731346	21/08/86/560210886	DYKIVKLXFDNBMY-UHFFFAOYSA-N	-1	204.535	BB	-0.065	0	Reactive	ref	BBGARM	O=C(CCl)N[N-]C(=O)C(F)(F)F	in-vitro
CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O	ZINC000012494450	32/24/20/384322420	WMQMIOYQXNRROC-LURJTMIESA-N	-1	217.225	BB	-0.976	0	Anodyne	ref	BBAARM	CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-]	in-man endogenous
O=C(O)CC[C@H](CP(=O)(O)O)C(=O)O	ZINC000013470225	36/13/85/384361385	ISEYJGQFXSTPMQ-SCSAIBSYSA-N	-4	226.121	BB	-0.27	3	Anodyne	high	BBAAHL	O=C([O-])CC[C@H](CP(=O)([O-])[O-])C(=O)[O-]	in-vivo
O=C(O)CC[C@H](CP(=O)(O)O)C(=O)O	ZINC000013470225	36/13/79/384361379	ISEYJGQFXSTPMQ-SCSAIBSYSA-N	-3	226.121	BB	-0.27	1	Anodyne	mid	BBAAML	O=C([O-])CC[C@H](C[P@@](=O)([O-])O)C(=O)[O-]	in-vivo
O=C(O)CC[C@H](CP(=O)(O)O)C(=O)O	ZINC000013470225	36/13/68/384361368	ISEYJGQFXSTPMQ-SCSAIBSYSA-N	-3	226.121	BB	-0.27	0	Anodyne	ref	BBAARL	O=C([O-])CC[C@H](C[P@](=O)([O-])O)C(=O)[O-]	in-vivo
CCOC(=O)c1cnn(C)c1S(N)(=O)=O	ZINC000014985466	30/34/12/170303412	ICDLJCWXRUNUNO-UHFFFAOYSA-N	0	233.249	BB	-0.756	0	Anodyne	ref	BBAARN	CCOC(=O)c1cnn(C)c1S(N)(=O)=O	 
CC(C)(C)OC(=O)N1C[C@H](N)[C@@H](O)C1	ZINC000016696934	91/45/36/342914536	MOZOQDNRVPHFOO-BQBZGAKWSA-N	0	202.254	BB	-0.075	3	Anodyne	high	BBAAHN	CC(C)(C)OC(=O)N1C[C@H](N)[C@@H](O)C1	 
CC(C)(C)OC(=O)N1C[C@H](N)[C@@H](O)C1	ZINC000016696934	91/45/34/342914534	MOZOQDNRVPHFOO-BQBZGAKWSA-N	1	202.254	BB	-0.075	0	Anodyne	ref	BBAARO	CC(C)(C)OC(=O)N1C[C@H]([NH3+])[C@@H](O)C1	 
CCO/C(O)=N\c1c[n+](N2CCOCC2)no1	ZINC000018117797	17/96/26/170179626	XLFWDASMENKTKL-UHFFFAOYSA-O	0	243.243	BB	-0.488	3	Mild	high	BBEAHN	CCOC(=O)[N-]c1cn(N2CCOCC2)n[o+]1	world
CCO/C(O)=N\c1c[n+](N2CCOCC2)no1	ZINC000018117797	17/96/23/170179623	XLFWDASMENKTKL-UHFFFAOYSA-O	1	243.243	BB	-0.488	0	Mild	ref	BBEARO	CCOC(=O)Nc1cn(N2CCOCC2)n[o+]1	world
NCCCN1CCN(CCCN)CC1	ZINC000019230145	38/14/22/181381422	XUSNPFGLKGCWGN-UHFFFAOYSA-N	3	200.33	BB	-0.698	1	Anodyne	mid	BBAAMP	[NH3+]CCCN1CC[NH+](CCC[NH3+])CC1	 
NCCCN1CCN(CCCN)CC1	ZINC000019230145	38/14/20/181381420	XUSNPFGLKGCWGN-UHFFFAOYSA-N	2	200.33	BB	-0.698	0	Anodyne	ref	BBAARP	[NH3+]CCCN1CCN(CCC[NH3+])CC1	 
CC[C@@H](CO)NCCN[C@@H](CC)CO	ZINC000019364219	51/88/83/387518883	AEUTYOVWOVBAKS-UWVGGRQHSA-N	2	204.314	BB	-0.293	2	Anodyne	low	BBAALP	CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO	fda
CC[C@@H](CO)NCCN[C@@H](CC)CO	ZINC000019364219	51/88/64/387518864	AEUTYOVWOVBAKS-UWVGGRQHSA-N	1	204.314	BB	-0.293	0	Anodyne	ref	BBAARO	CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO	fda
CO/N=C(\C(=O)O)c1nsc(N)n1	ZINC000021300048	05/58/45/385055845	OSIJZKVBQPTIMT-WAPJZHGLSA-N	-1	202.195	BB	-0.445	0	Mild	ref	BBEBRM	CO/N=C(\C(=O)[O-])c1nsc(N)n1	 
C1CN(CCOCCN2CCOCC2)CCO1	ZINC000022000396	72/40/92/384724092	ZMSQJSMSLXVTKN-UHFFFAOYSA-N	1	244.335	BB	-0.333	2	Anodyne	low	BBAALO	C1CN(CCOCC[NH+]2CCOCC2)CCO1	 
C1CN(CCOCCN2CCOCC2)CCO1	ZINC000022000396	72/40/87/384724087	ZMSQJSMSLXVTKN-UHFFFAOYSA-N	2	244.335	BB	-0.333	2	Anodyne	low	BBAALP	C1C[NH+](CCOCC[NH+]2CCOCC2)CCO1	 
C1CN(CCOCCN2CCOCC2)CCO1	ZINC000022000396	72/40/78/384724078	ZMSQJSMSLXVTKN-UHFFFAOYSA-N	0	244.335	BB	-0.333	0	Anodyne	ref	BBAARN	C1CN(CCOCCN2CCOCC2)CCO1	 
CCO/N=C(\C(=O)O)c1nsc(N)n1	ZINC000038586996	11/70/89/188117089	UFTDZEXQFNFPFR-OQFOIZHKSA-N	-1	216.222	BB	-0.055	0	Mild	ref	BBEARM	CCO/N=C(\C(=O)[O-])c1nsc(N)n1	 
CS(=O)(=O)CCCN1CCNCC1	ZINC000044138516	42/05/43/175420543	SEVMYALUHWACKO-UHFFFAOYSA-N	1	206.311	BB	-0.674	0	Anodyne	ref	BBAARO	CS(=O)(=O)CCCN1CC[NH2+]CC1	 
COCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	ZINC000059834247	11/30/22/174113022	BDSDFCVDQUGOFB-SVGQVSJJSA-N	0	244.272	BB	-0.786	1	Anodyne	mid	BBAAMN	COCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1	 
COCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	ZINC000059834247	11/30/19/174113019	BDSDFCVDQUGOFB-SVGQVSJJSA-N	-1	244.272	BB	-0.786	0	Anodyne	ref	BBAARM	COCC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1	 
CCOC(=O)[C@@](C)(O)[C@H](O)[C@H]1COC(C)(C)O1	ZINC000064033862	26/25/95/170262595	BHCHXRCKXIVVCN-XLDPMVHQSA-N	0	248.275	BB	-0.187	0	Anodyne	ref	BBAARN	CCOC(=O)[C@@](C)(O)[C@H](O)[C@H]1COC(C)(C)O1	 
CC1(C)O[C@H]2[C@H](N)C[C@H](OCCO)[C@H]2O1	ZINC000072194457	00/46/02/191004602	WNYYMPICYAOQAE-RYPBNFRJSA-N	1	217.265	BB	-0.385	0	Anodyne	ref	BBAARO	CC1(C)O[C@H]2[C@H]([NH3+])C[C@H](OCCO)[C@H]2O1	in-vitro
OC[C@@H](O)COCCCCOC[C@H]1CO1	ZINC000085221274	11/28/08/183112808	UIZSTOKJCYSUEF-ZJUUUORDSA-N	0	220.265	BB	-0.448	0	Anodyne	ref	BBAARN	OC[C@@H](O)COCCCCOC[C@H]1CO1	 
OC[C@@H](O)COCCCCOC[C@@H]1CO1	ZINC000085221276	11/26/92/183112692	UIZSTOKJCYSUEF-NXEZZACHSA-N	0	220.265	BB	-0.448	0	Anodyne	ref	BBAARN	OC[C@@H](O)COCCCCOC[C@@H]1CO1	 
OC[C@H](O)COCCCCOC[C@H]1CO1	ZINC000085221278	14/45/33/183144533	UIZSTOKJCYSUEF-UWVGGRQHSA-N	0	220.265	BB	-0.448	0	Anodyne	ref	BBAARN	OC[C@H](O)COCCCCOC[C@H]1CO1	 
OC[C@H](O)COCCCCOC[C@@H]1CO1	ZINC000085221281	14/45/78/183144578	UIZSTOKJCYSUEF-VHSXEESVSA-N	0	220.265	BB	-0.448	0	Anodyne	ref	BBAARN	OC[C@H](O)COCCCCOC[C@@H]1CO1	 
Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21	ZINC000100007802	60/93/10/384609310	QTEQVEJOXGBDGI-UHFFFAOYSA-N	-1	245.036	BB	-0.288	3	Anodyne	high	BBAAHM	Cn1c(=O)[nH]c(=O)c2nc(Br)[n-]c21	 
Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21	ZINC000100007802	60/93/06/384609306	QTEQVEJOXGBDGI-UHFFFAOYSA-N	-1	245.036	BB	-0.288	3	Anodyne	high	BBAAHM	Cn1c2nc(Br)nc-2c([O-])[nH]c1=O	 
Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21	ZINC000100007802	60/93/01/384609301	QTEQVEJOXGBDGI-UHFFFAOYSA-N	-1	245.036	BB	-0.288	3	Anodyne	high	BBAAHM	Cn1c(=O)[nH]c(=O)c2[n-]c(Br)nc21	 
Cn1c(=O)[nH]c(=O)c2[nH]c(Br)nc21	ZINC000100007802	60/92/97/384609297	QTEQVEJOXGBDGI-UHFFFAOYSA-N	0	245.036	BB	-0.288	0	Anodyne	ref	BBAARN	Cn1c(=O)[nH]c(=O)c2nc(Br)[nH]c21	 
Nc1nc(/C(=N/O)C(=O)NCC(=O)O)cs1	ZINC000148210840	42/09/25/368420925	JFHNSSMBYZTXNM-WZUFQYTHSA-N	-2	244.232	BB	-0.896	3	Mild	high	BBEBHL	Nc1nc(/C(=N/[O-])C(=O)NCC(=O)[O-])cs1	 
Nc1nc(/C(=N/O)C(=O)NCC(=O)O)cs1	ZINC000148210840	42/08/99/368420899	JFHNSSMBYZTXNM-WZUFQYTHSA-N	-2	244.232	BB	-0.896	0	Mild	ref	BBEBRL	Nc1[nH+]c(/C(=N/[O-])C(=O)NCC(=O)[O-])cs1	 
O=C(O)C1=C2CCC2=C(C(=O)O)S1(=O)=O	ZINC000334163725	56/06/70/527560670	QKBSDJDIPYZOGX-UHFFFAOYSA-N	-2	230.197	BB	-0.114	0	Anodyne	ref	BBABRL	O=C([O-])C1=C2CCC2=C(C(=O)[O-])S1(=O)=O