CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSC[C@@H]1C(=O)O	ZINC000000000777	54/00/83/462540083	QSNOWCXXECLALL-LLVKDONJSA-N	-1	329.805	EE	2.483	0	Anodyne	ref	EEAARM	CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSC[C@@H]1C(=O)[O-]	in-man
C[C@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000000000842	54/02/35/462540235	BCEHBSKCWLPMDN-HWPZZCPQSA-N	0	349.316	EE	2.177	0	Anodyne	ref	EEAARN	C[C@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	in-vitro
COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1	ZINC000000000856	53/99/00/462539900	BPZSYCZIITTYBL-ORAYPTAESA-N	0	344.411	EE	2.223	3	Anodyne	high	EEAAHN	COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc([O-])c(NC=O)c2)cc1	fda
COc1ccc(C[C@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1	ZINC000000000856	53/98/97/462539897	BPZSYCZIITTYBL-ORAYPTAESA-N	1	344.411	EE	2.223	0	Anodyne	ref	EEAARO	COc1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(NC=O)c2)cc1	fda
C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000000006251	81/43/09/277814309	NFEZZTICAUWDHU-RDTXWAMCSA-N	0	348.397	EE	2.485	1	Mild	mid	EEEBMN	C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	fda
C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000000006251	81/43/08/277814308	NFEZZTICAUWDHU-RDTXWAMCSA-N	1	348.397	EE	2.485	0	Mild	ref	EEEBRO	C=C1CC[NH+]([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	fda
C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000000014864	16/16/87/287161687	BCEHBSKCWLPMDN-MGPLVRAMSA-N	0	349.316	EE	2.177	0	Anodyne	ref	EEAARN	C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	fda
O=C(O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12	ZINC000000034410	54/02/25/462540225	VUAJTZUMXHXMEC-UHFFFAOYSA-N	-1	335.366	EE	2.19	2	Clean	low	EECALM	O=C([O-])c1ccccc1NS(=O)(=O)c1cccc2nsnc12	 
O=C(O)c1ccccc1NS(=O)(=O)c1cccc2nsnc12	ZINC000000034410	54/02/19/462540219	VUAJTZUMXHXMEC-UHFFFAOYSA-N	-2	335.366	EE	2.19	0	Clean	ref	EECARL	O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc2nsnc12	 
Cc1nn(C)cc1[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)O)cc2N1	ZINC000000039410	54/04/92/462540492	GYUJVZMKFLVFAV-SCZZXKLOSA-N	-1	329.282	EE	2.284	0	Anodyne	ref	EEAARM	Cc1nn(C)cc1[C@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)[O-])cc2N1	 
Cc1nn(C)cc1[C@@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)O)cc2N1	ZINC000000039411	54/06/90/462540690	GYUJVZMKFLVFAV-WPRPVWTQSA-N	-1	329.282	EE	2.284	0	Anodyne	ref	EEAARM	Cc1nn(C)cc1[C@@H]1C[C@@H](C(F)(F)F)n2nc(C(=O)[O-])cc2N1	 
Cc1nn(C)cc1[C@H]1C[C@H](C(F)(F)F)n2nc(C(=O)O)cc2N1	ZINC000000039412	54/06/07/462540607	GYUJVZMKFLVFAV-PSASIEDQSA-N	-1	329.282	EE	2.284	0	Anodyne	ref	EEAARM	Cc1nn(C)cc1[C@H]1C[C@H](C(F)(F)F)n2nc(C(=O)[O-])cc2N1	 
Cc1nn(C)cc1[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)O)cc2N1	ZINC000000039413	54/06/77/462540677	GYUJVZMKFLVFAV-WCBMZHEXSA-N	-1	329.282	EE	2.284	0	Anodyne	ref	EEAARM	Cc1nn(C)cc1[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)[O-])cc2N1	 
COc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)cc1OC	ZINC000000045522	38/75/94/209387594	SIMPBZKYKMVOJU-GOSISDBHSA-N	0	327.336	EE	2.116	0	Anodyne	ref	EEAARN	COc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)cc1OC	in-vitro biogenic
COc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccccc32)cc1OC	ZINC000000045523	38/85/10/209388510	SIMPBZKYKMVOJU-SFHVURJKSA-N	0	327.336	EE	2.116	0	Anodyne	ref	EEAARN	COc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3ccccc32)cc1OC	in-vitro biogenic
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OC)cc2)s1	ZINC000000049150	54/07/64/462540764	HMNDTWGMDYIPIJ-UHFFFAOYSA-N	0	342.402	EE	2.08	2	Anodyne	low	EEAALN	CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OC)cc2)s1	 
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OC)cc2)s1	ZINC000000049150	54/07/58/462540758	HMNDTWGMDYIPIJ-UHFFFAOYSA-N	-1	342.402	EE	2.08	0	Anodyne	ref	EEAARM	CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)OC)cc2)s1	 
CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2C(=O)O)CC1	ZINC000000066575	39/72/73/209397273	BJIBSCUTCOZJGB-UHFFFAOYSA-N	-1	334.372	EE	2.078	0	Anodyne	ref	EEAARM	CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2C(=O)[O-])CC1	 
O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1	ZINC000000073661	04/76/38/258047638	SCEVFJUWLLRELN-UHFFFAOYSA-N	2	348.41	EE	2.03	0	Anodyne	ref	EEAARP	O=C(Nc1cccc(C2=[NH+]CCN2)c1)Nc1cccc(C2=[NH+]CCN2)c1	in-man
O=C(O)CNS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1	ZINC000000074882	54/12/39/462541239	OUJVPHDKPKCGPV-UHFFFAOYSA-N	-1	341.772	EE	2.495	0	Anodyne	ref	EEAARM	O=C([O-])CNS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1	 
O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O	ZINC000000084613	54/15/03/462541503	HPTXLHAHLXOAKV-INIZCTEOSA-N	-1	334.331	EE	2.46	0	Anodyne	ref	EEAARM	O=C([O-])[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O	in-vivo
O=C(O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O	ZINC000000084617	09/41/64/304094164	HPTXLHAHLXOAKV-MRXNPFEDSA-N	-1	334.331	EE	2.46	0	Anodyne	ref	EEAARM	O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O	in-vivo
O=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1	ZINC000000084728	54/19/09/462541909	RAXRAURQKQCJIS-UHFFFAOYSA-N	-1	335.366	EE	2.19	2	Clean	low	EECALM	O=C([O-])c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1	 
O=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1	ZINC000000084728	54/19/05/462541905	RAXRAURQKQCJIS-UHFFFAOYSA-N	-2	335.366	EE	2.19	0	Clean	ref	EECARL	O=C([O-])c1cccc([N-]S(=O)(=O)c2cccc3nsnc23)c1	 
Cc1ccc(S(=O)(=O)N(CCc2cccs2)CC(=O)O)cc1	ZINC000000102464	42/11/45/209421145	GKFMJMVUWQZZQE-UHFFFAOYSA-N	-1	339.438	EE	2.375	0	Anodyne	ref	EEAARM	Cc1ccc(S(=O)(=O)N(CCc2cccs2)CC(=O)[O-])cc1	 
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccccc2)c1	ZINC000000102617	54/25/29/462542529	NIAIIHQWIMCYDK-UHFFFAOYSA-N	0	349.364	EE	2.061	1	Anodyne	mid	EEAAMN	COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccccc2)c1	 
COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccccc2)c1	ZINC000000102617	54/25/25/462542525	NIAIIHQWIMCYDK-UHFFFAOYSA-N	-1	349.364	EE	2.061	0	Anodyne	ref	EEAARM	COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccccc2)c1	 
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	ZINC000000119434	54/31/73/462543173	QMGVPVSNSZLJIA-FVWCLLPLSA-N	1	334.419	EE	2.093	1	Anodyne	mid	EEAAMO	O=C1C[C@@H]2OCC=C3C[N@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	world biogenic
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	ZINC000000119434	54/31/66/462543166	QMGVPVSNSZLJIA-FVWCLLPLSA-N	1	334.419	EE	2.093	0	Anodyne	ref	EEAARO	O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	world biogenic
COC(=O)c1cccc(NC(=O)NC(=O)c2cccnc2Cl)c1	ZINC000000159728	45/76/21/209457621	ROZAILARRJHLSC-UHFFFAOYSA-N	0	333.731	EE	2.484	0	Anodyne	ref	EEACRN	COC(=O)c1cccc(NC(=O)NC(=O)c2cccnc2Cl)c1	 
O=Cc1cc(Br)c(OCC(=O)O)c(Br)c1	ZINC000000162709	54/46/29/462544629	ZPBGQXJHDUHMHO-UHFFFAOYSA-N	-1	337.951	EE	2.487	0	Anodyne	ref	EEAARM	O=Cc1cc(Br)c(OCC(=O)[O-])c(Br)c1	 
CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCNCC3)n2n1	ZINC000000170720	53/48/87/275534887	GOIBENJQABAIQK-UHFFFAOYSA-N	0	327.354	EE	2.455	3	Anodyne	high	EEAAHN	CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCNCC3)n2n1	 
CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CCNCC3)n2n1	ZINC000000170720	53/48/82/275534882	GOIBENJQABAIQK-UHFFFAOYSA-N	1	327.354	EE	2.455	0	Anodyne	ref	EEAARO	CC(C)(C)c1cc2nc(C(F)(F)F)cc(N3CC[NH2+]CC3)n2n1	 
Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)O)cc12	ZINC000000211640	54/87/95/462548795	XAHXLRUIRPTHNW-UHFFFAOYSA-N	0	343.383	EE	2.183	2	Anodyne	low	EEAALN	Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)[O-])cc12	 
Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)O)cc12	ZINC000000211640	54/87/90/462548790	XAHXLRUIRPTHNW-UHFFFAOYSA-N	-1	343.383	EE	2.183	0	Anodyne	ref	EEAARM	Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)[O-])cc12	 
Nc1c(C(=O)O)sc2ccc(S(=O)(=O)N3CCCCC3)cc12	ZINC000000216555	54/88/00/462548800	UDMXKNNWFLEHOE-UHFFFAOYSA-N	-1	340.426	EE	2.356	0	Anodyne	ref	EEACRM	Nc1c(C(=O)[O-])sc2ccc(S(=O)(=O)N3CCCCC3)cc12	 
O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)O)cc1	ZINC000000224237	54/98/81/462549881	XEIISVMKTICAOW-UHFFFAOYSA-N	-1	339.394	EE	2.249	0	Anodyne	ref	EEAARM	O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)[O-])cc1	 
O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1	ZINC000000253114	50/49/05/209504905	VAHNPPHUNSPFKI-INIZCTEOSA-N	-1	344.392	EE	2.142	0	Anodyne	ref	EEAARM	O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1	 
CCOC(=O)[C@H](Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O	ZINC000000262281	55/16/45/462551645	RYROTMZMTMCWEP-INIZCTEOSA-N	0	338.363	EE	2.039	0	Clean	ref	EECARN	CCOC(=O)[C@H](Cc1ccc(N)cc1)N1C(=O)c2ccccc2C1=O	 
COc1cc(C=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000000298275	55/36/50/462553650	PNKQNTJFUAJLKH-UHFFFAOYSA-N	0	330.296	EE	2.433	0	Bother	ref	EEBARN	COc1cc(C=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1	 
O=C(O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1	ZINC000000368979	55/69/58/462556958	VGWJEMWTFJJPLX-UHFFFAOYSA-N	-1	326.106	EE	2.3	0	Bother	ref	EEBARM	O=C([O-])c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1	 
COC(=O)c1sc(NC(=O)c2cccnc2)c(C(=O)OC)c1C	ZINC000000474228	62/45/24/209624524	YSTYNTZYIAYCMC-UHFFFAOYSA-N	0	334.353	EE	2.277	0	Anodyne	ref	EEAARN	COC(=O)c1sc(NC(=O)c2cccnc2)c(C(=O)OC)c1C	 
COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2	ZINC000000488851	56/71/82/462567182	TVECFPSQVODOOV-CQSZACIVSA-N	0	342.351	EE	2.321	0	Anodyne	ref	EEAARN	COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)OCO2	 
CCOC(=O)CCc1c(C)c2ccc(OCC(=O)OC)cc2oc1=O	ZINC000000489564	56/63/48/462566348	JDYBKYDWQVAFLG-UHFFFAOYSA-N	0	348.351	EE	2.149	0	Anodyne	ref	EEAARN	CCOC(=O)CCc1c(C)c2ccc(OCC(=O)OC)cc2oc1=O	 
NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1	ZINC000000527887	56/91/23/462569123	RHOVXHYFUDBIRR-UHFFFAOYSA-N	-1	326.381	EE	2.217	3	Anodyne	high	EEAAHM	NC(=O)CSc1nnc(-c2ccccc2[O-])n1-c1ccccc1	 
NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1	ZINC000000527887	56/91/15/462569115	RHOVXHYFUDBIRR-UHFFFAOYSA-N	0	326.381	EE	2.217	0	Anodyne	ref	EEAARN	NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1	 
Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(C=O)c(=O)n2c1	ZINC000000572325	57/10/05/462571005	YTWBZFMOWAOPON-UHFFFAOYSA-N	0	348.406	EE	2.142	0	Anodyne	ref	EEAARN	Cc1ccc2nc(N3CCN(c4ccccc4)CC3)c(C=O)c(=O)n2c1	 
COc1ccc(C[C@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1	ZINC000000897256	57/43/56/462574356	BPZSYCZIITTYBL-DJJJIMSYSA-N	0	344.411	EE	2.223	3	Anodyne	high	EEABHN	COc1ccc(C[C@H](C)[NH2+]C[C@H](O)c2ccc([O-])c(NC=O)c2)cc1	fda
COc1ccc(C[C@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1	ZINC000000897256	57/43/44/462574344	BPZSYCZIITTYBL-DJJJIMSYSA-N	1	344.411	EE	2.223	0	Anodyne	ref	EEABRO	COc1ccc(C[C@H](C)[NH2+]C[C@H](O)c2ccc(O)c(NC=O)c2)cc1	fda
COc1ccc(C[C@@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1	ZINC000000897258	13/75/21/295137521	BPZSYCZIITTYBL-BFUOFWGJSA-N	0	344.411	EE	2.223	3	Anodyne	high	EEABHN	COc1ccc(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc([O-])c(NC=O)c2)cc1	fda
COc1ccc(C[C@@H](C)NC[C@@H](O)c2ccc(O)c(NC=O)c2)cc1	ZINC000000897258	13/75/15/295137515	BPZSYCZIITTYBL-BFUOFWGJSA-N	1	344.411	EE	2.223	0	Anodyne	ref	EEABRO	COc1ccc(C[C@@H](C)[NH2+]C[C@@H](O)c2ccc(O)c(NC=O)c2)cc1	fda
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O	ZINC000001280591	27/76/89/295277689	INYYVPJSBIVGPH-QHRIQVFBSA-N	0	329.396	EE	2.018	3	Mild	high	EEEAHN	COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O	in-vitro biogenic
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O	ZINC000001280591	27/76/88/295277688	INYYVPJSBIVGPH-QHRIQVFBSA-N	1	329.396	EE	2.018	1	Mild	mid	EEEAMO	COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N@H+]3C)CC1=O	in-vitro biogenic
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O	ZINC000001280591	27/76/86/295277686	INYYVPJSBIVGPH-QHRIQVFBSA-N	1	329.396	EE	2.018	0	Mild	ref	EEEARO	COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N@@H+]3C)CC1=O	in-vitro biogenic
CCOc1cc(/C=N/NC(=N)N)ccc1OCc1ccccc1C#N	ZINC000001410745	58/11/10/462581110	BNYMCEVZEVIVNS-SSDVNMTOSA-N	0	337.383	EE	2.353	3	Mild	high	EEEAHN	CCOc1cc(C=NNC(=N)N)ccc1OCc1ccccc1C#N	 
CCOc1cc(/C=N/NC(=N)N)ccc1OCc1ccccc1C#N	ZINC000001410745	58/11/01/462581101	BNYMCEVZEVIVNS-SSDVNMTOSA-N	1	337.383	EE	2.353	0	Mild	ref	EEEARO	CCOc1cc(C=NNC(N)=[NH2+])ccc1OCc1ccccc1C#N	 
O=C(O)CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]	ZINC000001475604	58/38/92/462583892	JXWRHPVHEVDAOC-UHFFFAOYSA-N	-1	345.276	EE	2.065	0	Bother	ref	EEBARM	O=C([O-])CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]	 
CC(C)NC[C@H](O)COc1ccc(COCCOC(C)C)cc1	ZINC000001530569	58/35/50/462583550	VHYCDWMUTMEGQY-KRWDZBQOSA-N	1	325.449	EE	2.366	0	Anodyne	ref	EEAARO	CC(C)[NH2+]C[C@H](O)COc1ccc(COCCOC(C)C)cc1	fda
CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1	ZINC000001530570	58/35/12/462583512	VHYCDWMUTMEGQY-QGZVFWFLSA-N	1	325.449	EE	2.366	0	Anodyne	ref	EEAARO	CC(C)[NH2+]C[C@@H](O)COc1ccc(COCCOC(C)C)cc1	fda
CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CC[C@H](O)C3	ZINC000001535513	58/34/69/462583469	JDTZAGLGBRRCJT-JTQLQIEISA-N	0	330.409	EE	2.217	0	Mild	ref	EEEARN	CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CC[C@H](O)C3	in-vitro
C[C@H](O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	ZINC000001576232	58/42/85/462584285	OYULCCKKLJPNPU-GTNSWQLSSA-N	-1	341.363	EE	2.359	0	Anodyne	ref	EEAARM	C[C@H](O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	 
C[C@@H](O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	ZINC000001576233	20/25/34/296202534	OYULCCKKLJPNPU-DIFFPNOSSA-N	-1	341.363	EE	2.359	0	Anodyne	ref	EEAARM	C[C@@H](O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	 
CN1C(=O)c2ccccc2[C@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCO2	ZINC000001629507	85/98/36/289859836	WTYHJVRWDIGCCZ-HOTGVXAUSA-N	-1	325.32	EE	2.41	0	Anodyne	ref	EEAARM	CN1C(=O)c2ccccc2[C@H](C(=O)[O-])[C@@H]1c1ccc2c(c1)OCO2	 
CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc2c(c1)OCO2	ZINC000001629508	58/51/25/462585125	WTYHJVRWDIGCCZ-CVEARBPZSA-N	-1	325.32	EE	2.41	0	Anodyne	ref	EEAARM	CN1C(=O)c2ccccc2[C@@H](C(=O)[O-])[C@@H]1c1ccc2c(c1)OCO2	 
CN1C(=O)c2ccccc2[C@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2	ZINC000001629509	86/01/92/289860192	WTYHJVRWDIGCCZ-JKSUJKDBSA-N	-1	325.32	EE	2.41	0	Anodyne	ref	EEAARM	CN1C(=O)c2ccccc2[C@H](C(=O)[O-])[C@H]1c1ccc2c(c1)OCO2	 
CN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1ccc2c(c1)OCO2	ZINC000001629510	58/49/16/462584916	WTYHJVRWDIGCCZ-HZPDHXFCSA-N	-1	325.32	EE	2.41	0	Anodyne	ref	EEAARM	CN1C(=O)c2ccccc2[C@@H](C(=O)[O-])[C@H]1c1ccc2c(c1)OCO2	 
CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSC[C@H]1C(=O)O	ZINC000001846208	79/93/46/209799346	QSNOWCXXECLALL-NSHDSACASA-N	-1	329.805	EE	2.483	0	Anodyne	ref	EEAARM	CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSC[C@H]1C(=O)[O-]	in-man
COc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(OC)c2O)c1O	ZINC000002038870	81/29/75/209812975	QGCWGSXMGCSFDM-UHFFFAOYSA-N	-2	334.28	EE	2.178	0	Anodyne	ref	EEAARL	COc1cc(C(=O)[O-])cc(-c2cc(C(=O)[O-])cc(OC)c2O)c1O	in-vitro
CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)O)CC1	ZINC000002083413	58/93/99/462589399	FMUHXOODFSGABP-CYBMUJFWSA-N	-1	342.436	EE	2.249	0	Anodyne	ref	EEAARM	CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)[O-])CC1	 
O=C(O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O	ZINC000002126763	82/27/60/209822760	XZQNJJITEYYWAI-SOFYXZRVSA-N	-1	340.287	EE	2.495	0	Mild	ref	EEEARM	O=C([O-])COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O	 
CCOC(=O)N[C@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC	ZINC000002227546	59/11/66/462591166	UNLPDTCAFWCZER-CQSZACIVSA-N	0	337.372	EE	2.216	0	Anodyne	ref	EEAARN	CCOC(=O)N[C@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC	 
CCOC(=O)N[C@@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC	ZINC000002227547	59/18/14/462591814	UNLPDTCAFWCZER-AWEZNQCLSA-N	0	337.372	EE	2.216	0	Anodyne	ref	EEAARN	CCOC(=O)N[C@@H](c1ccccc1)C(C(=O)OCC)C(=O)OCC	 
CC(C)(C)OC(=O)N1CCC(CN2CCC(C(=O)O)CC2)CC1	ZINC000002391758	59/29/93/462592993	YCHGOQQCCAUIFY-UHFFFAOYSA-N	0	326.437	EE	2.43	0	Anodyne	ref	EEAARN	CC(C)(C)OC(=O)N1CCC(C[NH+]2CCC(C(=O)[O-])CC2)CC1	 
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)O)CC1	ZINC000002422209	59/31/58/462593158	FMUHXOODFSGABP-ZDUSSCGKSA-N	-1	342.436	EE	2.249	0	Anodyne	ref	EEAARM	CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)[O-])CC1	 
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1	ZINC000002448200	59/36/16/462593616	SPQAFBOVQYMRQV-SCZZXKLOSA-N	0	344.437	EE	2.259	0	Anodyne	ref	EEAARN	CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1	 
CCn1cc(Br)c(-c2ccnc3cc(C(=O)O)nn23)n1	ZINC000002537571	59/52/60/462595260	PSFHWROHMVVJRQ-UHFFFAOYSA-N	-1	336.149	EE	2.073	0	Anodyne	ref	EEAARM	CCn1cc(Br)c(-c2ccnc3cc(C(=O)[O-])nn23)n1	 
CCn1cc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CC)n2)cn1	ZINC000002538148	04/99/54/258049954	KQFLXSOZOKTQME-UHFFFAOYSA-N	0	334.323	EE	2.172	0	Anodyne	ref	EEAARN	CCn1cc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CC)n2)cn1	 
CCn1ncc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CC)n2)c1C	ZINC000002538150	59/57/28/462595728	XQMJSMFYVYTWHH-UHFFFAOYSA-N	0	348.35	EE	2.481	0	Anodyne	ref	EEAARN	CCn1ncc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CC)n2)c1C	 
CCn1cc(-c2cc(C(F)F)nc(S(=O)(=O)CC)n2)c(C)n1	ZINC000002538189	04/98/42/258049842	QZGPYOGRCRYVGW-UHFFFAOYSA-N	0	330.36	EE	2.4	0	Anodyne	ref	EEAARN	CCn1cc(-c2cc(C(F)F)nc(S(=O)(=O)CC)n2)c(C)n1	 
CCn1ncc(-c2cc(C(F)F)nc(S(=O)(=O)CC)n2)c1C	ZINC000002538190	59/58/37/462595837	RIKDVBQUZAKKLJ-UHFFFAOYSA-N	0	330.36	EE	2.4	0	Anodyne	ref	EEAARN	CCn1ncc(-c2cc(C(F)F)nc(S(=O)(=O)CC)n2)c1C	 
Cc1nn(C)cc1-c1cc(C(F)F)nc(N2CCC[C@H]2C(=O)O)n1	ZINC000002554286	59/48/38/462594838	MLHYDXSRXJUEOT-LBPRGKRZSA-N	-1	337.33	EE	2.177	0	Anodyne	ref	EEAARM	Cc1nn(C)cc1-c1cc(C(F)F)nc(N2CCC[C@H]2C(=O)[O-])n1	 
CCn1cc(-c2cc(C(F)(F)F)nc(N3CCNCC3)n2)c(C)n1	ZINC000002554509	59/51/39/462595139	ROHQCZRESREAAQ-UHFFFAOYSA-N	0	340.353	EE	2.097	3	Anodyne	high	EEAAHN	CCn1cc(-c2cc(C(F)(F)F)nc(N3CCNCC3)n2)c(C)n1	 
CCn1cc(-c2cc(C(F)(F)F)nc(N3CCNCC3)n2)c(C)n1	ZINC000002554509	59/51/31/462595131	ROHQCZRESREAAQ-UHFFFAOYSA-N	1	340.353	EE	2.097	0	Anodyne	ref	EEAARO	CCn1cc(-c2cc(C(F)(F)F)nc(N3CC[NH2+]CC3)n2)c(C)n1	 
NCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	ZINC000002560722	59/53/91/462595391	ZZDRDGKSMGGBDI-QGZVFWFLSA-N	0	340.379	EE	2.327	0	Anodyne	ref	EEAARN	[NH3+]CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	 
O=C(N[C@@H](CCO)C(=O)O)OCC1c2ccccc2-c2ccccc21	ZINC000002583318	87/14/62/209871462	YFCXLWRCVZSPCF-KRWDZBQOSA-N	-1	341.363	EE	2.361	0	Anodyne	ref	EEADRM	O=C(N[C@@H](CCO)C(=O)[O-])OCC1c2ccccc2-c2ccccc21	 
CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2	ZINC000002584032	59/49/36/462594936	YKYOQIXTECBVBB-AWEZNQCLSA-N	0	341.367	EE	2.348	0	Anodyne	ref	EEAARN	CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2	in-vivo
CCOC(=O)CCc1c(C(=O)OCC)[nH]c(C)c1C(=O)OCC	ZINC000002598091	59/50/43/462595043	XIWFOZJXBPBGKP-UHFFFAOYSA-N	-1	325.361	EE	2.172	3	Anodyne	high	EEAAHM	CCOC(=O)CCc1c(C(=O)OCC)[n-]c(C)c1C(=O)OCC	 
CCOC(=O)CCc1c(C(=O)OCC)[nH]c(C)c1C(=O)OCC	ZINC000002598091	59/50/34/462595034	XIWFOZJXBPBGKP-UHFFFAOYSA-N	0	325.361	EE	2.172	0	Anodyne	ref	EEAARN	CCOC(=O)CCc1c(C(=O)OCC)[nH]c(C)c1C(=O)OCC	 
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1	ZINC000002599970	87/12/80/209871280	BPZSYCZIITTYBL-YJYMSZOUSA-N	0	344.411	EE	2.223	3	Anodyne	high	EEAAHN	COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc([O-])c(NC=O)c2)cc1	fda
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1	ZINC000002599970	87/12/76/209871276	BPZSYCZIITTYBL-YJYMSZOUSA-N	1	344.411	EE	2.223	0	Anodyne	ref	EEAARO	COc1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2ccc(O)c(NC=O)c2)cc1	fda
Cc1ccc(CNC(=O)c2nnn(Cc3cccc(F)c3)c2N)cc1	ZINC000002686628	59/93/40/462599340	MCKFMCOYLIXELI-UHFFFAOYSA-N	0	339.374	EE	2.286	0	Anodyne	ref	EEAARN	Cc1ccc(CNC(=O)c2nnn(Cc3cccc(F)c3)c2N)cc1	 
Nc1c(C(=O)NCCc2ccccc2)nnn1Cc1cccc(F)c1	ZINC000002686630	59/88/94/462598894	BEQJHQBHFZXOQE-UHFFFAOYSA-N	0	339.374	EE	2.02	0	Anodyne	ref	EEAARN	Nc1c(C(=O)NCCc2ccccc2)nnn1Cc1cccc(F)c1	 
Cc1cc(C)cc(N(CC(=O)O)S(=O)(=O)c2c(C)noc2C)c1	ZINC000002928414	60/74/74/462607474	ACQGFTFZUQXGKC-UHFFFAOYSA-N	-1	338.385	EE	2.188	0	Anodyne	ref	EEAARM	Cc1cc(C)cc(N(CC(=O)[O-])S(=O)(=O)c2c(C)noc2C)c1	 
O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1cc([N+](=O)[O-])ccc1F	ZINC000002944698	01/74/92/285017492	BLYCXDKZBCWCKF-UHFFFAOYSA-N	0	331.215	EE	2.443	0	Bother	ref	EEBARN	O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1cc([N+](=O)[O-])ccc1F	 
COc1cccc(C=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000002946658	60/75/31/462607531	IRJOAAXBQIYZBM-UHFFFAOYSA-N	0	349.364	EE	2.234	0	Anodyne	ref	EEAARN	COc1cccc(C=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	 
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(C)cc2)cc1	ZINC000002986239	60/90/09/462609009	YPVOZRRMRYXPKL-UHFFFAOYSA-N	-1	335.381	EE	2.284	0	Anodyne	ref	EEAARM	COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(C)cc2)cc1	 
COc1ccc(C=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000002986637	95/10/35/209951035	YYSSKAVAXBXDQT-UHFFFAOYSA-N	0	349.364	EE	2.234	0	Anodyne	ref	EEAARN	COc1ccc(C=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	 
CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)O)c1	ZINC000003028851	61/01/97/462610197	SWSKSYVWATZUAR-UHFFFAOYSA-N	-1	326.308	EE	2.165	0	Anodyne	ref	EEAARM	CC(=O)Nc1ccccc1C(=O)C(=O)Nc1cccc(C(=O)[O-])c1	 
O=C1c2ccccc2C(=O)N1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000003124464	02/19/87/285021987	FQMFEIJLRJXTSK-UHFFFAOYSA-N	0	329.224	EE	2.093	0	Bother	ref	EEBARN	O=C1c2ccccc2C(=O)N1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	 
CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CC[C@@H](O)C3	ZINC000003644236	06/97/92/210069792	JDTZAGLGBRRCJT-SNVBAGLBSA-N	0	330.409	EE	2.217	0	Mild	ref	EEEARN	CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CC[C@@H](O)C3	in-vitro