CC(=O)NC[C@@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1	ZINC000000001622	67/22/32/519672232	TYZROVQLWOKYKF-CYBMUJFWSA-N	0	337.351	ED	1.124	0	Anodyne	ref	EDAARN	CC(=O)NC[C@@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1	in-vitro
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000000001894	34/99/43/523349943	FHFYDNQZQSQIAI-UHFFFAOYSA-N	0	333.363	ED	1.611	2	Anodyne	low	EDAALN	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	world
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000000001894	34/99/21/523349921	FHFYDNQZQSQIAI-UHFFFAOYSA-N	-1	333.363	ED	1.611	0	Anodyne	ref	EDAARM	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	world
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	ZINC000000020220	79/36/86/440793686	MYSWGUAQZAJSOK-UHFFFAOYSA-N	-1	331.347	ED	1.583	3	Anodyne	high	EDAAHM	O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	fda
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	ZINC000000020220	79/36/74/440793674	MYSWGUAQZAJSOK-UHFFFAOYSA-N	0	331.347	ED	1.583	0	Anodyne	ref	EDAARN	O=C([O-])c1cn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2c1=O	fda
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl	ZINC000000035804	79/39/57/440793957	ZZUFCTLCJUWOSV-UHFFFAOYSA-N	-1	330.749	ED	1.891	0	Anodyne	ref	EDAARM	NS(=O)(=O)c1cc(C(=O)[O-])c(NCc2ccco2)cc1Cl	fda
O=C(O)CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000000147561	80/23/61/440802361	JDVOPBJMLWWIRN-UHFFFAOYSA-N	0	334.372	ED	1.314	2	Anodyne	low	EDAALN	O=C([O-])CCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	 
O=C(O)CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000000147561	80/23/49/440802349	JDVOPBJMLWWIRN-UHFFFAOYSA-N	-1	334.372	ED	1.314	0	Anodyne	ref	EDAARM	O=C([O-])CCCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	 
COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1	ZINC000000166200	80/40/97/440804097	DBKQRNHRAQHJGB-HNNXBMFYSA-N	-1	335.381	ED	1.669	0	Anodyne	ref	EDAARM	COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	 
Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1	ZINC000000213235	80/67/87/440806787	IPQNENJJWDNXJO-UHFFFAOYSA-N	0	325.415	ED	1.413	0	Anodyne	ref	EDAARN	Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1	 
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1	ZINC000000260180	81/11/20/440811120	HZDGWUPMRIQILX-UHFFFAOYSA-N	-1	348.38	ED	1.822	0	Anodyne	ref	EDAARM	CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)[O-])cc2)cc1	 
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1	ZINC000000266596	81/13/65/440811365	CPNDWLIIQRYPLM-HNNXBMFYSA-N	-1	348.38	ED	1.749	0	Anodyne	ref	EDAARM	CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C(=O)[O-])c2ccccc2)cc1	 
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1	ZINC000000287764	81/23/00/440812300	ZIGSKXXFCYUAMO-UHFFFAOYSA-N	-1	326.374	ED	1.13	0	Anodyne	ref	EDAARM	CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)[O-])CC2)cc1	 
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1	ZINC000000363009	81/59/97/440815997	SFIWIEFIJQKWQZ-UHFFFAOYSA-N	0	335.161	ED	1.234	0	Anodyne	ref	EDAARN	Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1	 
COC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(C)C	ZINC000000489172	26/24/54/291262454	NUQPTKQWLJVZRL-WWGRRREGSA-N	0	347.415	ED	1.175	0	Anodyne	ref	EDAARN	COC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(C)C	 
Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@@]3(COC[C@@H]3CO3)O2)cc1	ZINC000000531331	82/78/61/440827861	XFUHVCZVGQJFMO-TVEAVKIZSA-N	0	341.363	ED	1.223	0	Anodyne	ref	EDABRN	Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C[C@@]3(COC[C@@H]3CO3)O2)cc1	 
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)O)CC1	ZINC000000531392	82/95/67/440829567	RDAQBVAZAMAEFV-GFCCVEGCSA-N	-1	326.393	ED	1.709	0	Anodyne	ref	EDAARM	CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC(C(=O)[O-])CC1	 
COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1	ZINC000000537333	82/90/84/440829084	REKWHZMALYIKHA-HCDGYZIZSA-N	-1	329.352	ED	1.623	0	Anodyne	ref	EDABRM	COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)cc1	 
COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1	ZINC000000537334	82/89/91/440828991	REKWHZMALYIKHA-SMOURMDQSA-N	-1	329.352	ED	1.623	0	Anodyne	ref	EDABRM	COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)cc1	 
COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)cc1	ZINC000000586731	83/30/27/440833027	REKWHZMALYIKHA-LNZRWYEDSA-N	-1	329.352	ED	1.623	0	Anodyne	ref	EDAARM	COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)cc1	 
CN(C)c1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)cc1	ZINC000000813601	68/92/83/209689283	WBLRWQFVVHCCLM-LDDOYCOJSA-N	-1	328.368	ED	1.119	0	Clean	ref	EDCARM	CN(C)c1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)cc1	 
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O	ZINC000000898188	83/69/38/440836938	CJDRUOGAGYHKKD-RQBLFBSQSA-N	1	326.44	ED	1.554	1	Anodyne	mid	EDAAMO	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@H+]3[C@@H]1O	world biogenic
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O	ZINC000000898188	83/69/29/440836929	CJDRUOGAGYHKKD-RQBLFBSQSA-N	1	326.44	ED	1.554	1	Anodyne	mid	EDAAMO	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@H+]3[C@@H]1O	world biogenic
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O	ZINC000000898188	83/69/14/440836914	CJDRUOGAGYHKKD-RQBLFBSQSA-N	0	326.44	ED	1.554	0	Anodyne	ref	EDAARN	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O	world biogenic
CN(C)c1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)cc1	ZINC000001301218	84/07/85/440840785	WBLRWQFVVHCCLM-BORJPKMPSA-N	-1	328.368	ED	1.119	0	Clean	ref	EDCBRM	CN(C)c1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)cc1	 
CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2C=O)CC1	ZINC000001450080	84/58/55/440845855	ITXXAIYRPLBBGI-UHFFFAOYSA-N	0	329.356	ED	1.286	0	Anodyne	ref	EDAARN	CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2C=O)CC1	 
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O	ZINC000001576107	84/87/57/440848757	CWMXJBNCYBDNTJ-JSGCOSHPSA-N	-1	336.388	ED	1.917	0	Anodyne	ref	EDAARM	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	 
CSCC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O	ZINC000001797611	85/39/89/440853989	RJJGSJXGOJEVFB-LBPRGKRZSA-N	-1	346.43	ED	1.13	0	Anodyne	ref	EDAARM	CSCC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)[O-]	 
CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1	ZINC000002224442	85/80/94/440858094	JVYZXMOXLMCYKS-UHFFFAOYSA-N	0	344.371	ED	1.094	0	Anodyne	ref	EDAARN	CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1	 
CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1	ZINC000002434887	86/35/94/440863594	DOJNKUXQJHJYPS-UHFFFAOYSA-N	0	343.383	ED	1.595	0	Anodyne	ref	EDAARN	CCOC(=O)C1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1	 
CC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1	ZINC000002471987	86/30/04/440863004	VAMDLDWUZLFERJ-UHFFFAOYSA-N	-1	328.39	ED	1.568	0	Anodyne	ref	EDAARM	CC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)[O-])cc1	 
COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)c(OC)c1	ZINC000002552562	53/50/36/201535036	BUSCMEVMRSMUDE-LRCAOYNASA-N	-1	331.324	ED	1.075	0	Anodyne	ref	EDAARM	COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)c(OC)c1	 
Cc1nn(CSc2nnc(C(F)(F)F)n2N)c(C)c1[N+](=O)[O-]	ZINC000002554078	86/53/98/440865398	MDOIOAOFYZLKCH-UHFFFAOYSA-N	0	337.287	ED	1.482	0	Bother	ref	EDBARN	Cc1nn(CSc2nnc(C(F)(F)F)n2N)c(C)c1[N+](=O)[O-]	 
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	ZINC000003860467	81/50/05/277815005	IXORZMNAPKEEDV-OBDJNFEBSA-N	-1	346.379	ED	1.027	0	Mild	ref	EDEARM	C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	in-man biogenic
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)O)C2)cc1	ZINC000003865038	08/01/02/210080102	XSHYXBVTNCEQGF-NSHDSACASA-N	-1	326.374	ED	1.13	0	Anodyne	ref	EDAARM	CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)[O-])C2)cc1	 
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)O)C2)cc1	ZINC000003865039	90/69/18/440906918	XSHYXBVTNCEQGF-LLVKDONJSA-N	-1	326.374	ED	1.13	0	Anodyne	ref	EDAARM	CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1	 
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1	ZINC000003881751	38/12/36/278381236	SFPANDZRFRLKER-LBPRGKRZSA-N	-1	326.393	ED	1.709	0	Anodyne	ref	EDAARM	CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)[O-])CC1	 
CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)O	ZINC000003881753	30/10/91/280301091	KNTVOOKRMLJSKO-XUJVJEKNSA-N	-1	333.388	ED	1.086	0	Anodyne	ref	EDAARM	CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)[O-]	 
CC(C)C[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)O	ZINC000003881754	18/58/07/279185807	XYCDTEXPPATTQV-RDBSUJKOSA-N	-1	347.415	ED	1.476	0	Anodyne	ref	EDAARM	CC(C)C[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)[O-]	 
N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	ZINC000003881761	90/69/76/440906976	QVOWRQXALDMGET-IKGGRYGDSA-N	0	337.423	ED	1.364	3	Anodyne	high	EDAAHN	N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	 
N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	ZINC000003881761	90/69/70/440906970	QVOWRQXALDMGET-IKGGRYGDSA-N	1	337.423	ED	1.364	0	Anodyne	ref	EDAARO	[NH3+][C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	 
C[C@@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@]3(O4)[C@@H]12	ZINC000003881787	25/46/97/296254697	RQULTYIEQUNDLH-ZQHYZJQFSA-N	-1	343.335	ED	1.165	0	Anodyne	ref	EDAARM	C[C@@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@]3(O4)[C@@H]12	 
C[C@@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@]3(O4)[C@H]12	ZINC000003881789	08/31/60/210083160	RQULTYIEQUNDLH-WZALZBFLSA-N	-1	343.335	ED	1.165	0	Anodyne	ref	EDAARM	C[C@@H]1C(=O)C[C@@H](c2ccco2)N2C(=O)[C@H]3[C@@H](C(=O)[O-])[C@H]4C=C[C@@]3(O4)[C@H]12	 
COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)c(OC)c1	ZINC000003881824	08/38/01/210083801	BUSCMEVMRSMUDE-ABYLEIOUSA-N	-1	331.324	ED	1.075	0	Anodyne	ref	EDAARM	COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)c(OC)c1	 
COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)c(OC)c1	ZINC000003881825	08/32/36/210083236	BUSCMEVMRSMUDE-LSCFUAHRSA-N	-1	331.324	ED	1.075	0	Anodyne	ref	EDAARM	COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)c(OC)c1	 
COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)c(OC)c1	ZINC000003881826	90/67/01/440906701	BUSCMEVMRSMUDE-MBMVNNNZSA-N	-1	331.324	ED	1.075	0	Anodyne	ref	EDAARM	COc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)c(OC)c1	 
O=C(O)[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3	ZINC000003881881	08/40/90/210084090	SGHPRHVRHUWVMB-YYAJDYIMSA-N	-1	338.363	ED	1.577	0	Anodyne	ref	EDAARM	O=C([O-])[C@@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3	 
O=C(O)[C@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3	ZINC000003881882	08/33/67/210083367	SGHPRHVRHUWVMB-YKTARERQSA-N	-1	338.363	ED	1.577	0	Anodyne	ref	EDAARM	O=C([O-])[C@H]1[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@H]1O3	 
O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2	ZINC000003881883	58/35/26/201583526	SGHPRHVRHUWVMB-PASDCYSWSA-N	-1	338.363	ED	1.577	0	Anodyne	ref	EDAARM	O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2	 
O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2	ZINC000003881884	08/36/75/210083675	SGHPRHVRHUWVMB-OAFZBRQQSA-N	-1	338.363	ED	1.577	0	Anodyne	ref	EDAARM	O=C([O-])[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2	 
CC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@@H](O4)[C@H](C(=O)O)[C@@H]5C3=O)[C@@H]1C2	ZINC000003881885	45/76/92/281457692	KFWIQRFOCDYDRG-KIVXNUBRSA-N	-1	329.396	ED	1.845	0	Anodyne	ref	EDAARM	CC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@@H](O4)[C@H](C(=O)[O-])[C@@H]5C3=O)[C@@H]1C2	 
CC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)O)[C@@H]5C3=O)[C@@H]1C2	ZINC000003881886	90/75/44/440907544	KFWIQRFOCDYDRG-IEVNUUMUSA-N	-1	329.396	ED	1.845	0	Anodyne	ref	EDAARM	CC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)[O-])[C@@H]5C3=O)[C@@H]1C2	 
CC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@@H](O4)[C@H](C(=O)O)[C@H]5C3=O)[C@@H]1C2	ZINC000003881887	90/66/05/440906605	KFWIQRFOCDYDRG-PLJDJVMKSA-N	-1	329.396	ED	1.845	0	Anodyne	ref	EDAARM	CC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@@H](O4)[C@H](C(=O)[O-])[C@H]5C3=O)[C@@H]1C2	 
CC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)O)[C@H]5C3=O)[C@@H]1C2	ZINC000003881888	90/74/94/440907494	KFWIQRFOCDYDRG-QUYUGOAUSA-N	-1	329.396	ED	1.845	0	Anodyne	ref	EDAARM	CC1(C)[C@H]2CC=C(CN3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)[O-])[C@H]5C3=O)[C@@H]1C2	 
C[C@H](c1ccc2c(c1)OCO2)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	ZINC000003881904	08/29/88/210082988	LCPQTKFZJSZOCI-PHHVORFRSA-N	-1	343.335	ED	1.343	0	Anodyne	ref	EDAARM	C[C@H](c1ccc2c(c1)OCO2)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@@H]3C1=O	 
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000003881909	90/67/76/440906776	BTHCJHQOYFUIMG-REYNEDSXSA-N	0	337.416	ED	1.273	3	Anodyne	high	EDAAHN	C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23	in-vitro
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000003881909	90/67/66/440906766	BTHCJHQOYFUIMG-REYNEDSXSA-N	1	337.416	ED	1.273	1	Anodyne	mid	EDAAMO	C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CC[N@H+]3CC[C@@H](OC1=O)[C@@H]23	in-vitro
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000003881909	90/67/54/440906754	BTHCJHQOYFUIMG-REYNEDSXSA-N	1	337.416	ED	1.273	0	Anodyne	ref	EDAARO	C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CC[N@@H+]3CC[C@@H](OC1=O)[C@@H]23	in-vitro
C/C=C1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000003881910	90/68/18/440906818	BTHCJHQOYFUIMG-OGSIMJPISA-N	0	337.416	ED	1.273	3	Anodyne	high	EDAAHN	C/C=C1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23	 
C/C=C1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000003881910	90/68/09/440906809	BTHCJHQOYFUIMG-OGSIMJPISA-N	1	337.416	ED	1.273	1	Anodyne	mid	EDAAMO	C/C=C1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2CC[N@H+]3CC[C@@H](OC1=O)[C@@H]23	 
C/C=C1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2CCN3CC[C@@H](OC1=O)[C@@H]23	ZINC000003881910	90/68/03/440906803	BTHCJHQOYFUIMG-OGSIMJPISA-N	1	337.416	ED	1.273	0	Anodyne	ref	EDAARO	C/C=C1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2CC[N@@H+]3CC[C@@H](OC1=O)[C@@H]23	 
COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1	ZINC000003882426	08/32/04/210083204	REKWHZMALYIKHA-KSMPBXBHSA-N	-1	329.352	ED	1.623	0	Anodyne	ref	EDAARM	COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1	 
CN(C)c1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1	ZINC000003882454	08/40/04/210084004	WBLRWQFVVHCCLM-BASYENTBSA-N	-1	328.368	ED	1.119	0	Clean	ref	EDCARM	CN(C)c1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1	 
CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)cc1	ZINC000003882484	90/76/75/440907675	VWVXWMBAXJBMSV-UMPJEAMMSA-N	-1	328.324	ED	1.016	0	Anodyne	ref	EDAARM	CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1	 
Cc1cccn2c(=O)c(C=O)c(N3CCC4(CC3)OCCO4)nc12	ZINC000003882581	71/09/66/292710966	RCTRFTHTQPVVOI-UHFFFAOYSA-N	0	329.356	ED	1.159	0	Anodyne	ref	EDAARN	Cc1cccn2c(=O)c(C=O)c(N3CCC4(CC3)OCCO4)nc12	 
CC[C@@H](C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)O	ZINC000004044769	91/08/10/440910810	WVBLMKYZCTVUCU-FOCJUVANSA-N	-1	347.415	ED	1.476	0	Anodyne	ref	EDAARM	CC[C@@H](C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)[O-]	 
Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)O)C1	ZINC000004294512	16/28/68/210162868	NNZWLENXMIIWJE-VIFPVBQESA-N	-1	337.348	ED	1.38	0	Anodyne	ref	EDAARM	Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC[C@H](C(=O)[O-])C1	 
Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1	ZINC000004294513	16/25/58/210162558	NNZWLENXMIIWJE-SECBINFHSA-N	-1	337.348	ED	1.38	0	Anodyne	ref	EDAARM	Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCC[C@@H](C(=O)[O-])C1	 
Cn1cnc(I)c1I	ZINC000004352732	91/82/43/440918243	LFQKCAODRSVYMI-UHFFFAOYSA-N	0	333.898	ED	1.629	0	Anodyne	ref	EDAARN	Cn1cnc(I)c1I	 
CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O	ZINC000004746087	26/86/79/210268679	TZRUSBRYPGPVPQ-RNCFNFMXSA-N	-1	328.39	ED	1.423	0	Anodyne	ref	EDAARM	CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)[O-]	 
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1	ZINC000004996499	20/28/82/278202882	PMYKMOSLSQSYOI-ZDUSSCGKSA-N	-1	328.39	ED	1.423	0	Anodyne	ref	EDAARM	CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1	 
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O	ZINC000004996501	35/37/93/210353793	TZRUSBRYPGPVPQ-ZANVPECISA-N	-1	328.39	ED	1.423	0	Anodyne	ref	EDAARM	CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)[O-]	 
Cc1nn([C@@H](CC(=O)O)C(=O)O)c(C)c1I	ZINC000005073335	38/47/08/210384708	CZYKXQRLUCGMLZ-LURJTMIESA-N	-2	338.101	ED	1.205	0	Anodyne	ref	EDAARL	Cc1nn([C@@H](CC(=O)[O-])C(=O)[O-])c(C)c1I	 
Cc1nn([C@H](CC(=O)O)C(=O)O)c(C)c1I	ZINC000005073337	93/70/57/440937057	CZYKXQRLUCGMLZ-ZCFIWIBFSA-N	-2	338.101	ED	1.205	0	Anodyne	ref	EDAARL	Cc1nn([C@H](CC(=O)[O-])C(=O)[O-])c(C)c1I	 
COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)cc1	ZINC000005176157	94/00/28/440940028	REKWHZMALYIKHA-ZSKNKVCCSA-N	-1	329.352	ED	1.623	0	Anodyne	ref	EDAARM	COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)cc1	 
CN(C)c1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)cc1	ZINC000005484533	95/68/04/440956804	WBLRWQFVVHCCLM-ZXFNITATSA-N	-1	328.368	ED	1.119	0	Clean	ref	EDCARM	CN(C)c1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)cc1	 
CN(C)c1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)cc1	ZINC000005680366	96/47/42/440964742	WBLRWQFVVHCCLM-KRXQYRFLSA-N	-1	328.368	ED	1.119	0	Clean	ref	EDCBRM	CN(C)c1ccc(CN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)cc1	 
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)O)CC1	ZINC000006645408	00/33/16/441003316	ABGIJKGAEWEICX-LBPRGKRZSA-N	-1	328.409	ED	1.859	0	Anodyne	ref	EDAARM	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)[O-])CC1	 
O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(Br)c3)[C@H]2C1	ZINC000006645681	35/16/85/280351685	BKUSPAWVPHUXGK-UWVGGRQHSA-N	0	347.259	ED	1.309	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(Br)c3)[C@H]2C1	 
O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Br)c3)[C@H]2C1	ZINC000006645683	49/37/29/296493729	BKUSPAWVPHUXGK-ZJUUUORDSA-N	0	347.259	ED	1.309	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Br)c3)[C@H]2C1	 
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1cccc(C(F)(F)F)c1	ZINC000006661744	49/30/96/296493096	LSDQQQCPBZFCSX-VHSXEESVSA-N	0	336.36	ED	1.566	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1cccc(C(F)(F)F)c1	 
O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]2C1	ZINC000006661745	49/31/35/296493135	LSDQQQCPBZFCSX-UWVGGRQHSA-N	0	336.36	ED	1.566	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]2C1	 
O=S1(=O)C[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@@H]2C1	ZINC000006661746	00/46/90/441004690	LSDQQQCPBZFCSX-NXEZZACHSA-N	0	336.36	ED	1.566	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@@H]2C1	 
O=S1(=O)C[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]2C1	ZINC000006661747	79/67/09/304796709	LSDQQQCPBZFCSX-ZJUUUORDSA-N	0	336.36	ED	1.565	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]2C1	 
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1cccc(Br)c1	ZINC000006673624	49/30/76/296493076	BKUSPAWVPHUXGK-VHSXEESVSA-N	0	347.259	ED	1.309	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1cccc(Br)c1	 
O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Br)c3)[C@@H]2C1	ZINC000006673626	49/35/96/296493596	BKUSPAWVPHUXGK-NXEZZACHSA-N	0	347.259	ED	1.309	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Br)c3)[C@@H]2C1	 
O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Cl)c3Cl)[C@H]2C1	ZINC000006719268	79/66/86/304796686	PPZWBPSMPZTHKB-APPZFPTMSA-N	0	337.253	ED	1.853	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@H]2NC(=S)N(c3cccc(Cl)c3Cl)[C@H]2C1	 
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc(Br)cc1	ZINC000006719353	00/84/93/441008493	WPOMZPKAPJRDOQ-VHSXEESVSA-N	0	347.259	ED	1.309	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc(Br)cc1	 
O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(Br)cc3)[C@H]2C1	ZINC000006719354	49/32/04/296493204	WPOMZPKAPJRDOQ-UWVGGRQHSA-N	0	347.259	ED	1.309	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(Br)cc3)[C@H]2C1	 
O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@@H]2C1	ZINC000006719355	00/92/59/441009259	WPOMZPKAPJRDOQ-NXEZZACHSA-N	0	347.259	ED	1.309	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@@H]2C1	 
O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@H]2C1	ZINC000006719356	79/64/38/304796438	WPOMZPKAPJRDOQ-ZJUUUORDSA-N	0	347.259	ED	1.309	0	Anodyne	ref	EDAARN	O=S1(=O)C[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@H]2C1	 
COc1ccc(-c2cc(C(=O)O)nn2[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000007952079	07/72/18/441077218	UARGZOWSWBCEAD-LLVKDONJSA-N	-1	336.369	ED	1.617	0	Anodyne	ref	EDAARM	COc1ccc(-c2cc(C(=O)[O-])nn2[C@@H]2CCS(=O)(=O)C2)cc1	 
COc1ccc(-c2cc(C(=O)O)nn2[C@H]2CCS(=O)(=O)C2)cc1	ZINC000007952082	07/69/83/441076983	UARGZOWSWBCEAD-NSHDSACASA-N	-1	336.369	ED	1.617	0	Anodyne	ref	EDAARM	COc1ccc(-c2cc(C(=O)[O-])nn2[C@H]2CCS(=O)(=O)C2)cc1	 
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O	ZINC000008220548	08/66/68/441086668	CJDRUOGAGYHKKD-OVXZWHIBSA-N	1	326.44	ED	1.554	1	Anodyne	mid	EDAAMO	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N@H+]3[C@@H]1O	world biogenic
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O	ZINC000008220548	08/66/67/441086667	CJDRUOGAGYHKKD-OVXZWHIBSA-N	1	326.44	ED	1.554	1	Anodyne	mid	EDAAMO	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N@@H+]3[C@@H]1O	world biogenic
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O	ZINC000008220548	08/66/62/441086662	CJDRUOGAGYHKKD-OVXZWHIBSA-N	0	326.44	ED	1.554	0	Anodyne	ref	EDAARN	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)N3[C@@H]1O	world biogenic
COC(=O)Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1	ZINC000008733386	09/94/21/441099421	YHXUKCQTJUHBBX-UHFFFAOYSA-N	0	330.362	ED	1.798	2	Anodyne	low	EDAALN	COC(=O)Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1	 
COC(=O)Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1	ZINC000008733386	09/94/16/441099416	YHXUKCQTJUHBBX-UHFFFAOYSA-N	-1	330.362	ED	1.798	0	Anodyne	ref	EDAARM	COC(=O)Cc1csc([N-]S(=O)(=O)c2ccc(F)cc2)n1	 
COC(=O)Cc1csc(NS(=O)(=O)c2ccc(OC)cc2)n1	ZINC000008733389	99/47/47/210994747	OBTXHYHNSOIABE-UHFFFAOYSA-N	0	342.398	ED	1.668	1	Anodyne	mid	EDAAMN	COC(=O)Cc1csc(NS(=O)(=O)c2ccc(OC)cc2)n1	 
COC(=O)Cc1csc(NS(=O)(=O)c2ccc(OC)cc2)n1	ZINC000008733389	99/47/40/210994740	OBTXHYHNSOIABE-UHFFFAOYSA-N	-1	342.398	ED	1.668	0	Anodyne	ref	EDAARM	COC(=O)Cc1csc([N-]S(=O)(=O)c2ccc(OC)cc2)n1