CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000000000056	93/58/71/377935871	RKUNBYITZUJHSG-VFSICIBPSA-N	1	289.375	CD	1.931	1	Anodyne	mid	CDAAMO	C[N@H+]1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2	in-vitro biogenic
CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2	ZINC000000000056	93/58/58/377935858	RKUNBYITZUJHSG-VFSICIBPSA-N	1	289.375	CD	1.931	0	Anodyne	ref	CDAARO	C[N@@H+]1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2	in-vitro biogenic
CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2	ZINC000000000367	87/93/00/355879300	ZTVIKZXZYLEVOL-IZGVIRRGSA-N	1	275.348	CD	1.888	1	Anodyne	mid	CDAAMO	C[N@H+]1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2	in-vitro
CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2	ZINC000000000367	87/92/95/355879295	ZTVIKZXZYLEVOL-IZGVIRRGSA-N	1	275.348	CD	1.888	0	Anodyne	ref	CDAARO	C[N@@H+]1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2	in-vitro
CC(=O)Oc1cccc(OC(C)=O)c1OC(C)=O	ZINC000000000869	87/95/95/355879595	AQGLTPNHAAVOKN-UHFFFAOYSA-N	0	252.222	CD	1.462	0	Anodyne	ref	CDAARN	CC(=O)Oc1cccc(OC(C)=O)c1OC(C)=O	 
Nc1ccc(I)cc1C(=O)O	ZINC000000032335	88/03/47/355880347	GOLGILSVWFKZRQ-UHFFFAOYSA-N	-1	263.034	CD	1.572	0	Anodyne	ref	CDAARM	Nc1ccc(I)cc1C(=O)[O-]	 
CC(=O)Oc1ccc(OC(C)=O)c(OC(C)=O)c1	ZINC000000056433	52/01/79/169520179	AESFGSJWSUZRGW-UHFFFAOYSA-N	0	252.222	CD	1.462	0	Anodyne	ref	CDAARN	CC(=O)Oc1ccc(OC(C)=O)c(OC(C)=O)c1	 
O=C(O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1	ZINC000000057264	88/23/66/355882366	VHSFUGXCSGOKJX-JTQLQIEISA-N	-1	263.249	CD	1.399	0	Anodyne	ref	CDAARM	O=C([O-])[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1	 
CC(C)C[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O	ZINC000000057456	88/22/96/355882296	RMOSZIHTPMEZAP-NSHDSACASA-N	-1	261.277	CD	1.782	0	Anodyne	ref	CDAARM	CC(C)C[C@@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	 
CC(C)C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O	ZINC000000057457	07/67/22/279076722	RMOSZIHTPMEZAP-LLVKDONJSA-N	-1	261.277	CD	1.782	0	Anodyne	ref	CDAARM	CC(C)C[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	 
O=C(O)CSc1ccc(C(=O)O)cc1[N+](=O)[O-]	ZINC000000058224	03/78/18/358037818	JTCYKOZBAMATGW-UHFFFAOYSA-N	-2	257.223	CD	1.47	0	Bother	ref	CDBARL	O=C([O-])CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	 
O=C(c1ccc2[nH]c(=O)oc2c1)c1ccc2[nH]c(=O)oc2c1	ZINC000000058242	52/09/92/169520992	QWLCYCUUKWPJNR-UHFFFAOYSA-N	0	296.238	CD	1.787	0	Anodyne	ref	CDABRN	O=C(c1ccc2[nH]c(=O)oc2c1)c1ccc2[nH]c(=O)oc2c1	 
O=C(O)C1CCN(c2nccc(C(F)(F)F)n2)CC1	ZINC000000066645	04/23/71/304042371	QYAIISDWPUEPHG-UHFFFAOYSA-N	-1	275.23	CD	1.796	0	Anodyne	ref	CDAARM	O=C([O-])C1CCN(c2nccc(C(F)(F)F)n2)CC1	 
COc1cc(C=O)cc(I)c1O	ZINC000000117579	97/50/10/294975010	FBBCSYADXYILEH-UHFFFAOYSA-N	0	278.045	CD	1.818	2	Anodyne	low	CDAALN	COc1cc(C=O)cc(I)c1O	in-vitro biogenic
COc1cc(C=O)cc(I)c1O	ZINC000000117579	97/50/02/294975002	FBBCSYADXYILEH-UHFFFAOYSA-N	-1	278.045	CD	1.818	0	Anodyne	ref	CDAARM	COc1cc(C=O)cc(I)c1[O-]	in-vitro biogenic
Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2	ZINC000000119978	54/29/54/169542954	PFTAWBLQPZVEMU-ZFWWWQNUSA-N	0	290.271	CD	1.546	0	Clean	ref	CDCARN	Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2	in-man endogenous
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	ZINC000000119983	88/91/32/355889132	PFTAWBLQPZVEMU-DZGCQCFKSA-N	0	290.271	CD	1.546	0	Clean	ref	CDCARN	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2	world endogenous
Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2	ZINC000000119985	88/91/96/355889196	PFTAWBLQPZVEMU-HIFRSBDPSA-N	0	290.271	CD	1.546	0	Clean	ref	CDCARN	Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2	in-man endogenous
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	ZINC000000119988	45/10/32/280451032	PFTAWBLQPZVEMU-UKRRQHHQSA-N	0	290.271	CD	1.546	0	Clean	ref	CDCARN	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2	investigational metabolite
CC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O	ZINC000000128225	88/95/95/355889595	UBBKYYPMLIMJNV-JTQLQIEISA-N	-1	291.225	CD	1.717	0	Anodyne	ref	CDAARM	CC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)[O-]	 
CCOC(=O)C1CCN(C(=O)C(F)(F)Cl)CC1	ZINC000000153446	89/19/43/355891943	KSIIHIZFWNXJSH-UHFFFAOYSA-N	0	269.675	CD	1.62	0	Anodyne	ref	CDAARN	CCOC(=O)C1CCN(C(=O)C(F)(F)Cl)CC1	 
CS(=O)(=O)CC(=O)c1cccc(C(F)(F)F)c1	ZINC000000153873	89/15/92/355891592	DKOAKSYPFZFHMT-UHFFFAOYSA-N	-1	266.24	CD	1.933	0	Anodyne	ref	CDAARM	CS(=O)(=O)C=C([O-])c1cccc(C(F)(F)F)c1	 
CS(=O)(=O)CC(=O)c1ccccc1C(F)(F)F	ZINC000000153874	89/17/18/355891718	SCGOBFQQPDHVJD-UHFFFAOYSA-N	-1	266.24	CD	1.933	0	Anodyne	ref	CDAARM	CS(=O)(=O)C=C([O-])c1ccccc1C(F)(F)F	 
CS(=O)(=O)CC(=O)c1ccc(C(F)(F)F)cc1	ZINC000000153885	89/17/55/355891755	RFYXRUBKCQDSQT-UHFFFAOYSA-N	-1	266.24	CD	1.933	0	Anodyne	ref	CDAARM	CS(=O)(=O)C=C([O-])c1ccc(C(F)(F)F)cc1	 
CS(=O)(=O)CC(=O)c1ccc(C(F)(F)F)nc1	ZINC000000154419	89/16/70/355891670	DRUMMBWRXKDSNX-UHFFFAOYSA-N	-1	267.228	CD	1.328	0	Anodyne	ref	CDAARM	CS(=O)(=O)C=C([O-])c1ccc(C(F)(F)F)nc1	 
NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1	ZINC000000156803	89/24/14/355892414	QYBPBEKJXBRSGI-AWEZNQCLSA-N	0	284.315	CD	1.219	0	Anodyne	ref	CDAARN	NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1	 
CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O	ZINC000000166179	89/25/85/355892585	VNRQLAGSSZUTTO-JTQLQIEISA-N	-1	275.301	CD	1.213	0	Anodyne	ref	CDAARM	CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)[O-]	 
CC(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O	ZINC000000166181	89/27/95/355892795	VNRQLAGSSZUTTO-SNVBAGLBSA-N	-1	275.301	CD	1.213	0	Anodyne	ref	CDAARM	CC(C)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)[O-]	 
CC(C)C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)O	ZINC000000166228	89/29/21/355892921	QBRGIJYBQSSWND-NSHDSACASA-N	-1	289.328	CD	1.603	0	Anodyne	ref	CDAARM	CC(C)C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)[O-]	 
CC[C@H](C)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O	ZINC000000261903	90/00/14/355900014	RUUWUOYPIXTMLF-KWQFWETISA-N	-1	261.277	CD	1.782	0	Anodyne	ref	CDAARM	CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	 
CC[C@H](C)[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O	ZINC000000261906	90/02/48/355900248	RUUWUOYPIXTMLF-GZMMTYOYSA-N	-1	261.277	CD	1.782	0	Anodyne	ref	CDAARM	CC[C@H](C)[C@H](C(=O)[O-])N1C(=O)c2ccccc2C1=O	 
N[C@@H](Cc1ccc(I)cc1)C(=O)O	ZINC000000391104	90/85/58/355908558	PZNQZSRPDOEBMS-QMMMGPOBSA-N	0	291.088	CD	1.246	0	Anodyne	ref	CDAARN	[NH3+][C@@H](Cc1ccc(I)cc1)C(=O)[O-]	in-vivo
Cc1cc(=O)oc2cc(NC(=O)[C@H]3CCC(=O)N3)ccc12	ZINC000000391921	62/77/43/169627743	GMVNXBGNKSQHIT-LLVKDONJSA-N	0	286.287	CD	1.319	0	Anodyne	ref	CDAARN	Cc1cc(=O)oc2cc(NC(=O)[C@H]3CCC(=O)N3)ccc12	investigational
Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCC(=O)N3)ccc12	ZINC000000391922	62/77/23/169627723	GMVNXBGNKSQHIT-NSHDSACASA-N	0	286.287	CD	1.319	0	Anodyne	ref	CDAARN	Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCC(=O)N3)ccc12	investigational
Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3)ccc12	ZINC000000403569	63/16/33/169631633	HSLXTZWJAHQHHF-LBPRGKRZSA-N	1	272.304	CD	1.792	0	Anodyne	ref	CDAARO	Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCC[NH2+]3)ccc12	 
NS(=O)(=O)c1ccc(Br)c(F)c1	ZINC000000404227	90/94/24/355909424	QTICZSSQSQDJEX-UHFFFAOYSA-N	0	254.08	CD	1.236	0	Anodyne	ref	CDAARN	NS(=O)(=O)c1ccc(Br)c(F)c1	 
O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000000897128	24/66/86/362246686	FNUPUYFWZXZMIE-GJZGRUSLSA-N	-1	288.255	CD	1.481	1	Clean	mid	CDCBMM	O=C1c2ccc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	in-vitro
O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000000897128	24/66/75/362246675	FNUPUYFWZXZMIE-GJZGRUSLSA-N	0	288.255	CD	1.481	0	Clean	ref	CDCBRN	O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	in-vitro
Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1	ZINC000001458748	93/78/21/355937821	RFJHMCHPQLPJGP-UHFFFAOYSA-N	0	273.317	CD	1.564	0	Anodyne	ref	CDAARN	Nc1nc(CCN2C(=O)c3ccccc3C2=O)cs1	 
O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O	ZINC000001555607	71/28/59/169712859	PVFCXMDXBIEMQG-JTQLQIEISA-N	-2	281.264	CD	1.231	0	Anodyne	ref	CDAARL	O=C([O-])CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	in-vitro
O=C1C=C(Br)C(=O)C(Br)=C1	ZINC000001566672	31/36/35/296313635	FGHCYIPZQUMLRQ-UHFFFAOYSA-N	0	265.888	CD	1.696	0	Mild	ref	CDEBRN	O=C1C=C(Br)C(=O)C(Br)=C1	 
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ZINC000001569745	94/03/47/355940347	KFKWRHQBZQICHA-STQMWFEESA-N	-1	278.352	CD	1.172	3	Anodyne	high	CDAAHM	CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ZINC000001569745	94/03/44/355940344	KFKWRHQBZQICHA-STQMWFEESA-N	0	278.352	CD	1.172	0	Anodyne	ref	CDAARN	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ZINC000001569746	94/00/68/355940068	KFKWRHQBZQICHA-OLZOCXBDSA-N	-1	278.352	CD	1.172	3	Anodyne	high	CDAAHM	CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ZINC000001569746	94/00/66/355940066	KFKWRHQBZQICHA-OLZOCXBDSA-N	0	278.352	CD	1.172	0	Anodyne	ref	CDAARN	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O	ZINC000001569747	94/03/35/355940335	KFKWRHQBZQICHA-QWHCGFSZSA-N	-1	278.352	CD	1.172	3	Anodyne	high	CDAAHM	CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O	ZINC000001569747	94/03/32/355940332	KFKWRHQBZQICHA-QWHCGFSZSA-N	0	278.352	CD	1.172	0	Anodyne	ref	CDAARN	CC(C)C[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O	ZINC000001569748	93/99/95/355939995	KFKWRHQBZQICHA-CHWSQXEVSA-N	-1	278.352	CD	1.172	3	Anodyne	high	CDAAHM	CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)O	ZINC000001569748	93/99/92/355939992	KFKWRHQBZQICHA-CHWSQXEVSA-N	0	278.352	CD	1.172	0	Anodyne	ref	CDAARN	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	ZINC000001576244	13/93/27/390139327	CNBUSIJNWNXLQQ-LLVKDONJSA-N	-1	281.308	CD	1.913	0	Anodyne	ref	CDAARM	CC(C)(C)OC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	in-vitro
COC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O	ZINC000001583328	14/02/33/390140233	JSNVOAWDAFVIKY-NSHDSACASA-N	-1	295.291	CD	1.319	0	Anodyne	ref	CDAARM	COC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	 
COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	ZINC000001687732	58/30/08/370583008	YJUFTUQWRBJBJN-UHFFFAOYSA-N	0	260.589	CD	1.943	0	Bother	ref	CDBARN	COC(=O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	 
O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000001689527	03/35/18/363033518	FNUPUYFWZXZMIE-LSDHHAIUSA-N	-1	288.255	CD	1.481	1	Clean	mid	CDCAMM	O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	in-vitro biogenic
O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000001689527	03/35/13/363033513	FNUPUYFWZXZMIE-LSDHHAIUSA-N	0	288.255	CD	1.481	0	Clean	ref	CDCARN	O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	in-vitro biogenic
O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000001689528	03/31/72/363033172	FNUPUYFWZXZMIE-CABCVRRESA-N	-1	288.255	CD	1.481	1	Clean	mid	CDCAMM	O=C1c2ccc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	in-vitro biogenic
O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000001689528	03/31/67/363033167	FNUPUYFWZXZMIE-CABCVRRESA-N	0	288.255	CD	1.481	0	Clean	ref	CDCARN	O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	in-vitro biogenic
O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000001689529	01/58/96/285015896	FNUPUYFWZXZMIE-HUUCEWRRSA-N	-1	288.255	CD	1.481	1	Clean	mid	CDCBMM	O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	in-vitro
O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000001689529	01/58/94/285015894	FNUPUYFWZXZMIE-HUUCEWRRSA-N	0	288.255	CD	1.481	0	Clean	ref	CDCBRN	O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	in-vitro
N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)O	ZINC000001707768	94/87/78/355948778	CKGCFBNYQJDIGS-GFCCVEGCSA-N	0	280.324	CD	1.495	0	Anodyne	ref	CDAARN	[NH3+][C@H](CCCCNC(=O)OCc1ccccc1)C(=O)[O-]	 
NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	ZINC000001708462	94/85/42/355948542	OJTJKAUNOLVMDX-LBPRGKRZSA-N	0	280.324	CD	1.495	0	Anodyne	ref	CDAARN	[NH3+]CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	 
O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000001732202	08/57/59/373085759	RDEPTRFZTKVALC-UHFFFAOYSA-N	-1	258.211	CD	1.68	0	Bother	ref	CDBARM	O=C([O-])CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	in-vitro
CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O	ZINC000001735316	75/26/30/169752630	KQGQONPKSKUHHT-AWEZNQCLSA-N	0	274.32	CD	1.778	0	Anodyne	ref	CDAARN	CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O	 
CC(=O)Oc1cc(C(=O)O)cc(OC(C)=O)c1OC(C)=O	ZINC000001747861	95/05/02/355950502	BJCGLAAQSUGMKB-UHFFFAOYSA-N	-1	296.231	CD	1.161	0	Anodyne	ref	CDAARM	CC(=O)Oc1cc(C(=O)[O-])cc(OC(C)=O)c1OC(C)=O	in-vitro biogenic
O=C(O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O	ZINC000001831034	95/31/61/355953161	PVFCXMDXBIEMQG-SNVBAGLBSA-N	-2	281.264	CD	1.231	0	Anodyne	ref	CDAARL	O=C([O-])CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	 
Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12	ZINC000001895413	06/85/21/301068521	BCHIXGBGRHLSBE-UHFFFAOYSA-N	-1	256.15	CD	1.573	2	Anodyne	low	CDAALM	Cc1cc(=O)oc2cc(O[P@](=O)([O-])O)ccc12	in-vitro
Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12	ZINC000001895413	06/85/17/301068517	BCHIXGBGRHLSBE-UHFFFAOYSA-N	-1	256.15	CD	1.573	2	Anodyne	low	CDAALM	Cc1cc(=O)oc2cc(O[P@@](=O)([O-])O)ccc12	in-vitro
Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12	ZINC000001895413	06/85/10/301068510	BCHIXGBGRHLSBE-UHFFFAOYSA-N	-2	256.15	CD	1.573	0	Anodyne	ref	CDAARL	Cc1cc(=O)oc2cc(OP(=O)([O-])[O-])ccc12	in-vitro
COC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O	ZINC000002022604	95/84/27/355958427	JSNVOAWDAFVIKY-LLVKDONJSA-N	-1	295.291	CD	1.319	0	Anodyne	ref	CDAARM	COC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	 
O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1	ZINC000002038712	48/51/53/391485153	JUAPMRSLDANLAS-HOTGVXAUSA-N	0	294.354	CD	1.455	0	Anodyne	ref	CDAARN	O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1	in-vitro
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	ZINC000002049222	95/92/68/355959268	CNBUSIJNWNXLQQ-NSHDSACASA-N	-1	281.308	CD	1.913	0	Anodyne	ref	CDAARM	CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	in-vitro biogenic
NS(=O)(=O)c1ccc(F)cc1Br	ZINC000002243199	28/82/42/295288242	FEUDPWHDKUOLBW-UHFFFAOYSA-N	0	254.08	CD	1.236	0	Anodyne	ref	CDAARN	NS(=O)(=O)c1ccc(F)cc1Br	 
NS(=O)(=O)c1ccc(Br)cc1F	ZINC000002243200	78/29/34/169782934	ZCPVDHZKGQQHDS-UHFFFAOYSA-N	0	254.08	CD	1.236	0	Anodyne	ref	CDAARN	NS(=O)(=O)c1ccc(Br)cc1F	 
CC(=O)Oc1c(F)c(F)c(C(=O)O)c(F)c1F	ZINC000002243206	78/28/12/169782812	WIGOHWGOTNDOEV-UHFFFAOYSA-N	-1	252.119	CD	1.867	0	Anodyne	ref	CDAARM	CC(=O)Oc1c(F)c(F)c(C(=O)[O-])c(F)c1F	 
OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CO	ZINC000002243302	96/45/67/355964567	CWIAFBQLWOMNFY-UHFFFAOYSA-N	0	294.094	CD	1.375	0	Mild	ref	CDEARN	OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)CO	 
N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)O	ZINC000002384791	96/83/23/355968323	VULSXQYFUHKBAN-NSHDSACASA-N	0	266.297	CD	1.105	0	Anodyne	ref	CDAARN	[NH3+][C@@H](CCCNC(=O)OCc1ccccc1)C(=O)[O-]	 
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ZINC000002384816	96/85/71/355968571	WMDZARSFSMZOQO-DRZSPHRISA-N	-1	278.352	CD	1.172	3	Anodyne	high	CDAAHM	CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	ZINC000002384816	96/85/68/355968568	WMDZARSFSMZOQO-DRZSPHRISA-N	0	278.352	CD	1.172	0	Anodyne	ref	CDAARN	CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC(C)(C)OC(=O)Nc1ccc(C[C@H](N)C(=O)O)cc1	ZINC000002385592	96/92/32/355969232	QRMNAMRCSPROFV-NSHDSACASA-N	0	280.324	CD	1.988	0	Anodyne	ref	CDAARN	CC(C)(C)OC(=O)Nc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1	 
C=CCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O	ZINC000002386585	78/97/12/169789712	WZMNSEVEWIDHND-MRVPVSSYSA-N	-1	273.285	CD	1.084	0	Mild	ref	CDEARM	C=CCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-]	 
NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	ZINC000002390906	79/06/43/169790643	ZYGRWJVRLNJIMR-NSHDSACASA-N	0	266.297	CD	1.105	0	Anodyne	ref	CDAARN	[NH3+]CCC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	 
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O	ZINC000002390944	41/18/26/574411826	RFCVXVPWSPOMFJ-STQMWFEESA-N	-1	278.352	CD	1.172	3	Anodyne	high	CDAAHM	CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	in-vitro endogenous
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O	ZINC000002390944	41/18/25/574411825	RFCVXVPWSPOMFJ-STQMWFEESA-N	0	278.352	CD	1.172	0	Anodyne	ref	CDAARN	CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	in-vitro endogenous
O=C(NCCI)C(F)(F)F	ZINC000002390973	18/70/61/560187061	QFRHEHPVTSCSIH-UHFFFAOYSA-N	0	266.988	CD	1.1	1	Reactive	mid	CDGAMN	O=C(NCCI)C(F)(F)F	in-vitro
O=C(NCCI)C(F)(F)F	ZINC000002390973	18/70/59/560187059	QFRHEHPVTSCSIH-UHFFFAOYSA-N	-1	266.988	CD	1.1	0	Reactive	ref	CDGARM	O=C([N-]CCI)C(F)(F)F	in-vitro
CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O	ZINC000002391157	96/89/07/355968907	PHJDCONJXLIIPW-QMMMGPOBSA-N	-1	289.328	CD	1.696	0	Anodyne	ref	CDAARM	CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	 
CSc1nc2n(n1)CC=C(c1ccc(F)cc1)N2N	ZINC000002525210	17/97/08/278179708	ZPZHVFFXVUTYPE-UHFFFAOYSA-N	0	277.328	CD	1.874	0	Anodyne	ref	CDABRN	CSc1nc2n(n1)CC=C(c1ccc(F)cc1)N2N	 
COc1cc(CN2C(=O)CSC2=S)ccc1O	ZINC000002525266	80/24/25/169802425	QPVGJHNJNPEPCS-UHFFFAOYSA-N	0	269.347	CD	1.761	0	Clean	ref	CDCARN	COc1cc(CN2C(=O)CSC2=S)ccc1O	 
NC(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1	ZINC000002527490	80/30/98/169803098	JVNTYSRHYYSZEM-LBPRGKRZSA-N	0	262.309	CD	1.52	0	Anodyne	ref	CDAARN	NC(=O)[C@H]1CCCN(C(=O)OCc2ccccc2)C1	 
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C	ZINC000002534423	97/35/81/355973581	RWEVEEORUORBAX-VIFPVBQESA-N	1	269.301	CD	1.018	2	Anodyne	low	CDAALO	COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OC(C)(C)C	 
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C	ZINC000002534423	97/35/77/355973577	RWEVEEORUORBAX-VIFPVBQESA-N	1	269.301	CD	1.018	2	Anodyne	low	CDAALO	COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OC(C)(C)C	 
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C	ZINC000002534423	97/35/75/355973575	RWEVEEORUORBAX-VIFPVBQESA-N	0	269.301	CD	1.018	1	Anodyne	mid	CDAAMN	COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C	 
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C	ZINC000002534423	97/35/68/355973568	RWEVEEORUORBAX-VIFPVBQESA-N	0	269.301	CD	1.018	0	Anodyne	ref	CDAARN	COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C	 
CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O	ZINC000002539207	97/45/69/355974569	BPYLRGKEIUPMRJ-QMMMGPOBSA-N	-1	261.318	CD	1.779	0	Anodyne	ref	CDAARM	CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	 
CC(C)(C)OC(=O)N[C@H](Cc1cccnc1)C(=O)O	ZINC000002554978	97/45/96/355974596	JLBCSWWZSSVXRQ-SNVBAGLBSA-N	-1	266.297	CD	1.602	0	Anodyne	ref	CDAARM	CC(C)(C)OC(=O)N[C@H](Cc1cccnc1)C(=O)[O-]	 
COC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C	ZINC000002555029	80/77/34/169807734	UEBNVLLIWJWEKV-VIFPVBQESA-N	1	260.334	CD	1.182	0	Anodyne	ref	CDAARO	COC(=O)[C@H](CCCC[NH3+])NC(=O)OC(C)(C)C	 
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCc1ccccc1	ZINC000002555046	80/77/18/169807718	BQADRZHPZVQGCW-LBPRGKRZSA-N	0	295.335	CD	1.615	0	Anodyne	ref	CDAARN	CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCc1ccccc1	 
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OC(C)(C)C	ZINC000002556561	97/53/31/355975331	NSNZHQVMWJPBPI-QMMMGPOBSA-N	0	261.318	CD	1.214	0	Anodyne	ref	CDAARN	CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OC(C)(C)C	 
CC(C)[C@H](NC(=O)OCc1ccccc1)C(N)=O	ZINC000002556717	97/48/38/355974838	LWAHIZLDUQONHV-NSHDSACASA-N	0	250.298	CD	1.423	0	Anodyne	ref	CDAARN	CC(C)[C@H](NC(=O)OCc1ccccc1)C(N)=O	 
CC(C)(C)OC(=O)N[C@@H](Cc1ccccn1)C(=O)O	ZINC000002556729	80/84/57/169808457	KMODKKCXWFNEIK-JTQLQIEISA-N	-1	266.297	CD	1.602	0	Anodyne	ref	CDAARM	CC(C)(C)OC(=O)N[C@@H](Cc1ccccn1)C(=O)[O-]	 
CC(C)(C)OC(=O)N[C@H](Cc1ccccn1)C(=O)O	ZINC000002556730	97/51/34/355975134	KMODKKCXWFNEIK-SNVBAGLBSA-N	-1	266.297	CD	1.602	0	Anodyne	ref	CDAARM	CC(C)(C)OC(=O)N[C@H](Cc1ccccn1)C(=O)[O-]