CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1	ZINC000000002176	66/83/43/180668343	BLJRIMJGRPQVNF-JTQLQIEISA-N	1	316.427	DC	0.502	0	Anodyne	ref	DCAARO	CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1	fda
CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1	ZINC000000403609	68/03/09/395680309	BLJRIMJGRPQVNF-SNVBAGLBSA-N	1	316.427	DC	0.502	0	Anodyne	ref	DCAARO	CC(C)(C)[NH2+]C[C@@H](O)COc1nsnc1N1CCOCC1	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/81/395680981	MPBVHIBUJCELCL-UHFFFAOYSA-N	-3	319.231	DC	0.5	3	Anodyne	high	DCAAHL	CCCCC[N@@H+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/80/395680980	MPBVHIBUJCELCL-UHFFFAOYSA-N	-3	319.231	DC	0.5	3	Anodyne	high	DCAAHL	CCCCC[N@H+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/79/395680979	MPBVHIBUJCELCL-UHFFFAOYSA-N	-3	319.231	DC	0.5	2	Anodyne	low	DCAALL	CCCCC[NH+](C)CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/78/395680978	MPBVHIBUJCELCL-UHFFFAOYSA-N	-3	319.231	DC	0.5	2	Anodyne	low	DCAALL	CCCCC[NH+](C)CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/77/395680977	MPBVHIBUJCELCL-UHFFFAOYSA-N	-1	319.231	DC	0.5	2	Anodyne	low	DCAALM	CCCCC[N@@H+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O	fda
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001533877	68/09/76/395680976	MPBVHIBUJCELCL-UHFFFAOYSA-N	-1	319.231	DC	0.5	2	Anodyne	low	DCAALM	CCCCC[N@H+](C)CCC(O)(P(=O)([O-])O)P(=O)([O-])O	fda
O=C(C[C@@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O	ZINC000001571579	68/10/62/395681062	FWVHWDSCPKXMDB-GJZGRUSLSA-N	1	301.346	DC	0.469	0	Anodyne	ref	DCAARO	O=C(C[C@@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2ccccc2c1=O	in-vitro biogenic
O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O	ZINC000001571580	68/09/43/395680943	FWVHWDSCPKXMDB-LSDHHAIUSA-N	1	301.346	DC	0.469	0	Anodyne	ref	DCAARO	O=C(C[C@@H]1[NH2+]CCC[C@H]1O)Cn1cnc2ccccc2c1=O	in-vitro biogenic
O=C(C[C@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O	ZINC000001571581	68/10/32/395681032	FWVHWDSCPKXMDB-HUUCEWRRSA-N	1	301.346	DC	0.469	0	Anodyne	ref	DCAARO	O=C(C[C@H]1[NH2+]CCC[C@H]1O)Cn1cnc2ccccc2c1=O	in-vitro biogenic
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12	ZINC000001648147	68/10/20/395681020	APRRQJCCBSJQOQ-UHFFFAOYSA-N	-3	319.316	DC	0.621	3	Anodyne	high	DCAAHL	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc([O-])c12	in-vitro
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12	ZINC000001648147	68/10/18/395681018	APRRQJCCBSJQOQ-UHFFFAOYSA-N	-2	319.316	DC	0.621	0	Anodyne	ref	DCAARL	Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c12	in-vitro
Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1	ZINC000001683641	49/43/69/303494369	MTJGVAJYTOXFJH-UHFFFAOYSA-N	-2	303.317	DC	0.915	0	Anodyne	ref	DCAARL	Nc1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1	 
Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O	ZINC000001690118	12/46/16/415124616	YAIKCRUPEVOINQ-UHFFFAOYSA-N	-2	303.317	DC	0.915	0	Anodyne	ref	DCAARL	Nc1ccc2c(S(=O)(=O)[O-])cccc2c1S(=O)(=O)[O-]	 
CS(=O)(=O)OC[C@@H]1CCCC[C@H]1COS(C)(=O)=O	ZINC000001709848	68/11/32/395681132	JIHKCHWEXXZTOU-UWVGGRQHSA-N	0	300.398	DC	0.745	0	Mild	ref	DCEARN	CS(=O)(=O)OC[C@@H]1CCCC[C@H]1COS(C)(=O)=O	in-vitro
O=C(ON1C(=O)CCC1=O)c1cc2ccc(O)cc2oc1=O	ZINC000002384877	68/15/73/395681573	KFEBWCYYRFZMTJ-UHFFFAOYSA-N	-1	303.226	DC	0.719	1	Mild	mid	DCEAMM	O=C(ON1C(=O)CCC1=O)c1cc2ccc([O-])cc2oc1=O	 
O=C(ON1C(=O)CCC1=O)c1cc2ccc(O)cc2oc1=O	ZINC000002384877	68/15/72/395681572	KFEBWCYYRFZMTJ-UHFFFAOYSA-N	0	303.226	DC	0.719	0	Mild	ref	DCEARN	O=C(ON1C(=O)CCC1=O)c1cc2ccc(O)cc2oc1=O	 
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1S(=O)(=O)O	ZINC000002529815	12/58/04/415125804	HIVUAOXLSJITPA-UHFFFAOYSA-N	-3	319.316	DC	0.621	3	Anodyne	high	DCAAHL	Nc1ccc2c([O-])cc(S(=O)(=O)[O-])cc2c1S(=O)(=O)[O-]	 
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1S(=O)(=O)O	ZINC000002529815	12/58/02/415125802	HIVUAOXLSJITPA-UHFFFAOYSA-N	-2	319.316	DC	0.621	0	Anodyne	ref	DCAARL	Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1S(=O)(=O)[O-]	 
CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1	ZINC000003812682	04/58/88/181045888	PJNSMUBMSNAEEN-AWEZNQCLSA-N	0	318.373	DC	0.899	0	Anodyne	ref	DCAARN	CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1	in-vitro
COCCOCCN(CCOCCOC)CCOCCOC	ZINC000003860567	05/02/67/181050267	XGLVDUUYFKXKPL-UHFFFAOYSA-N	0	323.43	DC	0.277	3	Anodyne	high	DCAAHN	COCCOCCN(CCOCCOC)CCOCCOC	 
COCCOCCN(CCOCCOC)CCOCCOC	ZINC000003860567	05/02/65/181050265	XGLVDUUYFKXKPL-UHFFFAOYSA-N	1	323.43	DC	0.277	0	Anodyne	ref	DCAARO	COCCOCC[NH+](CCOCCOC)CCOCCOC	 
CCN1CCN(C(=O)N[C@@H](C(=O)O)c2ccccc2)C(=O)C1=O	ZINC000004262525	08/91/34/181089134	JQEHQELQPPKXRR-LLVKDONJSA-N	-1	319.317	DC	0.213	0	Anodyne	ref	DCAARM	CCN1CCN(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)C(=O)C1=O	 
CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2	ZINC000005227699	13/41/93/415134193	BPZIYBJCZRUDEG-UHFFFAOYSA-N	0	304.383	DC	0.756	0	Anodyne	ref	DCAARN	CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2	 
O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O	ZINC000005641945	26/74/48/181267448	FWVHWDSCPKXMDB-CABCVRRESA-N	1	301.346	DC	0.469	0	Anodyne	ref	DCAARO	O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2ccccc2c1=O	 
COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O	ZINC000005998954	30/41/57/181304157	WNGSUWLDMZFYNZ-UHFFFAOYSA-N	0	311.338	DC	0.829	3	Anodyne	high	DCAAHN	COc1cc(C(=O)OCCCCNC(N)=[NH2+])cc(OC)c1[O-]	biogenic in-vivo
COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O	ZINC000005998954	30/41/55/181304155	WNGSUWLDMZFYNZ-UHFFFAOYSA-N	1	311.338	DC	0.829	0	Anodyne	ref	DCAARO	COc1cc(C(=O)OCCCCNC(N)=[NH2+])cc(OC)c1O	biogenic in-vivo
Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1	ZINC000006628789	36/28/72/181362872	JOAQINSXLLMRCV-UHFFFAOYSA-N	-1	312.289	DC	0.606	0	Anodyne	ref	DCAARM	Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1	in-vivo
CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000006845558	68/30/58/395683058	CGVLVOOFCGWBCS-RGDJUOJXSA-N	0	308.44	DC	0.88	0	Mild	ref	DCEARN	CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	in-vivo
Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000013555902	68/86/45/395688645	UADMBZFZZOBWBB-UHFFFAOYSA-N	0	320.374	DC	0.603	0	Mild	ref	DCEARN	Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	in-man
COc1ccccc1O[C@H]1C(=O)N=C(c2ncccn2)NC1=O	ZINC000015022129	68/97/49/395689749	ZJMPECSQUMNGPA-UHFFFAOYSA-N	-2	312.285	DC	0.336	3	Anodyne	high	DCAAHL	COc1ccccc1Oc1c([O-])nc(-c2ncccn2)[n-]c1=O	 
COc1ccccc1O[C@H]1C(=O)N=C(c2ncccn2)NC1=O	ZINC000015022129	68/97/48/395689748	ZJMPECSQUMNGPA-UHFFFAOYSA-N	0	312.285	DC	0.336	0	Anodyne	ref	DCAARN	COc1ccccc1O[C@H]1C(=O)N=C(c2ncccn2)NC1=O	 
CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1C(=O)O	ZINC000016697167	41/81/88/278418188	OGGZSVXCHFNXKA-SFYZADRCSA-N	-1	309.34	DC	0.425	0	Mild	ref	DCEBRM	CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1C(=O)[O-]	 
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)O)c2ccc(O)cc2)c[nH]1	ZINC000022001451	30/29/23/182302923	UNZMURWBBRKTNN-CYBMUJFWSA-N	-1	302.286	DC	0.945	0	Anodyne	ref	DCAARM	Cc1cc(=O)c(C(=O)N[C@@H](C(=O)[O-])c2ccc(O)cc2)c[nH]1	 
CC(C)(C)OC(=O)CO/N=C(\C(=O)O)c1csc(N)n1	ZINC000022048947	30/62/82/182306282	XSQPXYAKVKORFJ-ZSOIEALJSA-N	-1	301.324	DC	0.872	0	Mild	ref	DCEARM	CC(C)(C)OC(=O)CO/N=C(\C(=O)[O-])c1csc(N)n1	in-vitro
CCOC(=O)CC(=O)COCCN1C(=O)c2ccccc2C1=O	ZINC000033981448	71/76/90/395717690	RIGKLAOKQFKWNN-UHFFFAOYSA-N	0	319.313	DC	0.822	0	Anodyne	ref	DCAARN	CCOC(=O)CC(=O)COCCN1C(=O)c2ccccc2C1=O	 
COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C	ZINC000034363009	77/01/80/523770180	QXGDJXLJHBZELB-BDAKNGLRSA-N	0	323.367	DC	0.514	0	Mild	ref	DCEARN	COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C	 
O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000039649428	02/13/99/183021399	JMJMJDNHVXYAOC-MNOVXSKESA-N	-1	310.262	DC	0.751	0	Bother	ref	DCBARM	O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1	in-vitro
O[C@](Cn1cnnc1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040844993	14/13/88/183141388	SAXXZPKHUDPGQQ-CYBMUJFWSA-N	0	306.276	DC	0.736	0	Anodyne	ref	DCAARN	O[C@](Cn1cnnc1)(Cn1cncn1)c1ccc(F)cc1F	in-vitro
O[C@@](Cn1cnnc1)(Cn1cncn1)c1ccc(F)cc1F	ZINC000040844994	14/11/31/183141131	SAXXZPKHUDPGQQ-ZDUSSCGKSA-N	0	306.276	DC	0.736	0	Anodyne	ref	DCAARN	O[C@@](Cn1cnnc1)(Cn1cncn1)c1ccc(F)cc1F	in-vitro
NS(=O)(=O)c1ccc(F)c(S(=O)(=O)C(F)(F)F)c1	ZINC000050888583	80/69/24/183806924	JOESWBMGEGYULU-UHFFFAOYSA-N	0	307.246	DC	0.767	0	Anodyne	ref	DCAARN	NS(=O)(=O)c1ccc(F)c(S(=O)(=O)C(F)(F)F)c1	in-vitro
CNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12	ZINC000082049640	35/30/96/192353096	SJXNSGJHLDXAIO-QYVSTXNMSA-N	1	320.353	DC	0.045	0	Anodyne	ref	DCAARO	C[NH2+]C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12	 
OC[C@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@@H]1O	ZINC000144404235	96/29/08/395962908	WCBMAWWRSUVVSE-JKUQZMGJSA-N	0	305.121	DC	0.774	0	Anodyne	ref	DCABRN	OC[C@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@@H]1O