Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1	ZINC000000012346	66/97/68/342669768	JTEGQNOMFQHVDC-NKWVEPMBSA-N	0	229.261	BB	-0.594	0	Anodyne	ref	BBAARN	Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1	fda
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
Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1	ZINC000000039906	76/03/10/181760310	WREGKURFCTUGRC-POYBYMJQSA-N	0	211.221	BB	-0.505	0	Anodyne	ref	BBAARN	Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1	world
Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000000137884	56/02/54/179560254	XNKLLVCARDGLGL-JGVFFNPUSA-N	0	224.216	BB	-0.709	0	Anodyne	ref	BBAARN	Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O	fda
CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	ZINC000000897244	00/49/16/168004916	FKENQMMABCRJMK-RITPCOANSA-N	-1	233.245	BB	-0.795	0	Anodyne	ref	BBAARM	CC1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O	fda
N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1	ZINC000001482049	06/46/65/363064665	QXWYKJLNLSIPIN-JGVFFNPUSA-N	-1	213.189	BB	-0.457	3	Clean	high	BBCAHM	N[C@H](C(=O)[O-])[C@H](O)c1ccc(O)c(O)c1	fda
N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1	ZINC000001482049	06/46/56/363064656	QXWYKJLNLSIPIN-JGVFFNPUSA-N	0	213.189	BB	-0.457	0	Clean	ref	BBCARN	[NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(O)c(O)c1	fda
CS(=O)(=O)OCCCCOS(C)(=O)=O	ZINC000001530572	43/40/16/175434016	COVZYZSDYWQREU-UHFFFAOYSA-N	0	246.306	BB	-0.281	0	Mild	ref	BBEARN	CS(=O)(=O)OCCCCOS(C)(=O)=O	fda
O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O	ZINC000001577651	90/72/15/383907215	GGAUUQHSCNMCAU-ZXZARUISSA-N	-4	234.16	BB	-0.663	0	Anodyne	ref	BBAARL	O=C([O-])C[C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	 
O=C(O)C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O	ZINC000001577652	47/45/35/182474535	GGAUUQHSCNMCAU-QWWZWVQMSA-N	-4	234.16	BB	-0.663	0	Anodyne	ref	BBAARL	O=C([O-])C[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]	 
O=C(O)C[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O	ZINC000001577653	48/21/21/182482121	GGAUUQHSCNMCAU-IMJSIDKUSA-N	-4	234.16	BB	-0.663	0	Anodyne	ref	BBAARL	O=C([O-])C[C@H](C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-]	 
CCOC(=O)C(NC(C)=O)C(=O)OCC	ZINC000001683676	18/87/66/170188766	ISOLMABRZPQKOV-UHFFFAOYSA-N	0	217.221	BB	-0.383	0	Anodyne	ref	BBAARN	CCOC(=O)C(NC(C)=O)C(=O)OCC	 
Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000001725270	71/13/77/342711377	UXCAQJAQSWSNPQ-XLPZGREQSA-N	0	244.222	BB	-0.537	0	Anodyne	ref	BBAARN	Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O	in-man
CCOC(=O)C(CO)(CO)C(=O)OCC	ZINC000001755196	18/80/96/170188096	WIOHBOKEUIHYIC-UHFFFAOYSA-N	0	220.221	BB	-0.916	0	Anodyne	ref	BBAARN	CCOC(=O)C(CO)(CO)C(=O)OCC	 
CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)O	ZINC000001873108	48/87/00/526488700	FYYSQDHBALBGHX-RXMQYKEDSA-N	-1	232.236	BB	-0.16	0	Anodyne	ref	BBAARM	CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)[O-]	 
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
COc1nc(OC)nc([N+]2(C)CCOCC2)n1	ZINC000002506531	39/68/87/175396887	NZBKIOJQXNGENQ-UHFFFAOYSA-N	1	241.271	BB	-0.144	0	Bother	ref	BBBARO	COc1nc(OC)nc([N+]2(C)CCOCC2)n1	 
Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F	ZINC000003629271	73/52/39/342735239	XQSPYNMVSIKCOC-NTSWFWBYSA-N	0	247.251	BB	-0.455	0	Anodyne	ref	BBAARN	Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F	fda
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
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O	ZINC000003860188	22/28/55/358222855	NGHVIOIJCVXTGV-ALEPSDHESA-N	-1	216.262	BB	-0.539	1	Anodyne	mid	BBAAMM	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)[O-]	world
CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O	ZINC000003860188	22/28/45/358222845	NGHVIOIJCVXTGV-ALEPSDHESA-N	0	216.262	BB	-0.539	0	Anodyne	ref	BBAARN	CC1(C)S[C@@H]2[C@H]([NH3+])C(=O)N2[C@H]1C(=O)[O-]	world
Cc1cn([C@H]2C[C@H](F)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000004537467	74/89/15/342748915	UXCAQJAQSWSNPQ-BIIVOSGPSA-N	0	244.222	BB	-0.537	0	Anodyne	ref	BBABRN	Cc1cn([C@H]2C[C@H](F)[C@H](CO)O2)c(=O)[nH]c1=O	 
C=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	ZINC000004554513	74/91/47/342749147	GQLGFBRMCCVQLU-SVGQVSJJSA-N	0	226.257	BB	-0.246	1	Anodyne	mid	BBAAMN	C=CC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1	in-vitro
C=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	ZINC000004554513	74/91/43/342749143	GQLGFBRMCCVQLU-SVGQVSJJSA-N	-1	226.257	BB	-0.246	0	Anodyne	ref	BBAARM	C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1	in-vitro
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
O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1	ZINC000013597823	86/81/60/342868160	BXZVVICBKDXVGW-NKWVEPMBSA-N	-1	236.231	BB	-0.211	3	Anodyne	high	BBAAHM	O=c1[n-]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1	fda
O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1	ZINC000013597823	86/81/59/342868159	BXZVVICBKDXVGW-NKWVEPMBSA-N	0	236.231	BB	-0.211	0	Anodyne	ref	BBAARN	O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1	fda
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O	ZINC000019168887	94/30/00/342943000	TZFNLOMSOLWIDK-JTQLQIEISA-N	-1	226.232	BB	-0.053	0	Clean	ref	BBCARM	C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)[O-]	fda
N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	ZINC000021986019	03/19/18/343031918	RJFPBECTFIUTHB-INEUFUBQSA-N	0	200.219	BB	-0.803	1	Anodyne	mid	BBAAMN	[NH3+][C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12	in-vitro
N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	ZINC000021986019	03/19/16/343031916	RJFPBECTFIUTHB-INEUFUBQSA-N	-1	200.219	BB	-0.803	0	Anodyne	ref	BBAARM	N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12	in-vitro
CO/N=C(/C(=O)O)c1nsc(N)n1	ZINC000021992431	49/14/85/173491485	OSIJZKVBQPTIMT-KRXBUXKQSA-N	-1	202.195	BB	-0.445	0	Mild	ref	BBEARM	CO/N=C(/C(=O)[O-])c1nsc(N)n1	 
CC(C)(C)OC(=O)N[C@H]1CNC[C@@H]1O	ZINC000039091363	80/60/81/344806081	QAZVTJCOYJOJGO-BQBZGAKWSA-N	1	202.254	BB	-0.156	0	Anodyne	ref	BBABRO	CC(C)(C)OC(=O)N[C@H]1C[NH2+]C[C@@H]1O