C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1	ZINC000000000416	54/01/16/462540116	SGUAFYQXFOLMHL-FZKQIMNGSA-N	0	328.412	EE	2.135	3	Anodyne	high	EEAAHN	C[C@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1	fda
C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1	ZINC000000000416	54/01/13/462540113	SGUAFYQXFOLMHL-FZKQIMNGSA-N	1	328.412	EE	2.135	0	Anodyne	ref	EEAARO	C[C@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1	fda
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
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	ZINC000000001087	76/63/75/273766375	VSJKWCGYPAHWDS-HXUWFJFHSA-N	0	348.358	EE	2.08	0	Anodyne	ref	EEAARN	CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	in-vitro
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1	ZINC000000001246	22/38/02/525223802	RFWZESUMWJKKRN-UHFFFAOYSA-N	0	325.46	EE	2.288	1	Anodyne	mid	EEAAMN	Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1	world
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1	ZINC000000001246	22/37/83/525223783	RFWZESUMWJKKRN-UHFFFAOYSA-N	1	325.46	EE	2.288	0	Anodyne	ref	EEAARO	Cc1ccccc1N1CC[NH+](CCc2nnc3n2CCCC3)CC1	world
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1	ZINC000000004076	54/02/97/462540297	AMKVXSZCKVJAGH-UHFFFAOYSA-N	1	335.473	EE	2.069	0	Anodyne	ref	EEAARO	CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1	fda
C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1	ZINC000000004319	54/03/51/462540351	SGUAFYQXFOLMHL-ACJLOTCBSA-N	0	328.412	EE	2.135	3	Anodyne	high	EEAAHN	C[C@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccc([O-])c(C(N)=O)c1	fda
C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1	ZINC000000004319	54/03/46/462540346	SGUAFYQXFOLMHL-ACJLOTCBSA-N	1	328.412	EE	2.135	0	Anodyne	ref	EEAARO	C[C@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c(C(N)=O)c1	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	EEEAMN	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	EEEARO	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
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12	ZINC000000018087	54/02/06/462540206	WKEMJKQOLOHJLZ-UHFFFAOYSA-N	1	335.473	EE	2.198	0	Anodyne	ref	EEAARO	C[NH+](C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12	fda
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
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	ZINC000000105309	54/24/80/462542480	VSJKWCGYPAHWDS-FQEVSTJZSA-N	0	348.358	EE	2.08	0	Anodyne	ref	EEAARN	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	biogenic in-vivo
CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	ZINC000000135467	54/37/73/462543773	ICTZCAHDGHPRQR-GOSISDBHSA-N	-2	344.319	EE	2.127	3	Mild	high	EEEAHL	CC(=O)C1=C([O-])[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c([O-])c12	 
CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	ZINC000000135467	54/37/70/462543770	ICTZCAHDGHPRQR-GOSISDBHSA-N	-2	344.319	EE	2.127	3	Mild	high	EEEAHL	CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c([O-])c3[C@]2(C)C1=O	 
CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	ZINC000000135467	54/37/66/462543766	ICTZCAHDGHPRQR-GOSISDBHSA-N	-2	344.319	EE	2.127	3	Mild	high	EEEAHL	CC(=O)c1c(O)c(C)c([O-])c2c1OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]12C	 
CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	ZINC000000135467	54/37/63/462543763	ICTZCAHDGHPRQR-GOSISDBHSA-N	-1	344.319	EE	2.127	2	Mild	low	EEEALM	CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	 
CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	ZINC000000135467	54/37/62/462543762	ICTZCAHDGHPRQR-GOSISDBHSA-N	-1	344.319	EE	2.127	2	Mild	low	EEEALM	CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]12C	 
CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	ZINC000000135467	54/37/57/462543757	ICTZCAHDGHPRQR-GOSISDBHSA-N	-1	344.319	EE	2.127	2	Mild	low	EEEALM	CC(=O)C1=C([O-])[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	 
CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1	ZINC000000156792	54/44/19/462544419	GOEMGAFJFRBGGG-HNNXBMFYSA-N	1	336.432	EE	2.365	0	Anodyne	ref	EEAARO	CCCC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	fda
C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1	ZINC000000403010	55/94/62/462559462	SGUAFYQXFOLMHL-UGSOOPFHSA-N	0	328.412	EE	2.135	3	Anodyne	high	EEAAHN	C[C@@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccc([O-])c(C(N)=O)c1	fda
C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1	ZINC000000403010	55/94/58/462559458	SGUAFYQXFOLMHL-UGSOOPFHSA-N	1	328.412	EE	2.135	0	Anodyne	ref	EEAARO	C[C@@H](CCc1ccccc1)[NH2+]C[C@H](O)c1ccc(O)c(C(N)=O)c1	fda
C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1	ZINC000000403011	55/92/85/462559285	SGUAFYQXFOLMHL-SCLBCKFNSA-N	0	328.412	EE	2.135	3	Anodyne	high	EEAAHN	C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc([O-])c(C(N)=O)c1	fda
C[C@@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1	ZINC000000403011	55/92/78/462559278	SGUAFYQXFOLMHL-SCLBCKFNSA-N	1	328.412	EE	2.135	0	Anodyne	ref	EEAARO	C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)c1ccc(O)c(C(N)=O)c1	fda
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	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	ZINC000000897256	57/43/44/462574344	BPZSYCZIITTYBL-DJJJIMSYSA-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
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	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	ZINC000000897258	13/75/15/295137515	BPZSYCZIITTYBL-BFUOFWGJSA-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
COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12	ZINC000000898098	57/49/50/462574950	PKRPFNXROFUNDE-LLVKDONJSA-N	0	334.324	EE	2.058	0	Anodyne	ref	EEAARN	COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12	in-man endogenous
CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1	ZINC000000968255	57/43/91/462574391	GOEMGAFJFRBGGG-OAHLLOKOSA-N	1	336.432	EE	2.365	0	Anodyne	ref	EEAARO	CCCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)C)c(C(C)=O)c1	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
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
CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccc1	ZINC000002033840	58/92/41/462589241	DGMKFQYCZXERLX-OAHLLOKOSA-N	-1	334.416	EE	2.298	0	Anodyne	ref	EEAARM	CCCN(CCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)c1ccccc1	in-man
CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1ccccc1	ZINC000002033841	58/93/58/462589358	DGMKFQYCZXERLX-HNNXBMFYSA-N	-1	334.416	EE	2.298	0	Anodyne	ref	EEAARM	CCCN(CCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)c1ccccc1	in-man
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC	ZINC000002038104	81/28/77/209812877	GIYAQDDTCWHPPL-UHFFFAOYSA-N	1	344.253	EE	2.111	0	Anodyne	ref	EEAARO	CC[NH+](CC)CCNC(=O)c1cc(Br)c(N)cc1OC	world
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
COc1ccc2[nH]c([S@](=O)Cc3ncc(C)c(OC)c3C)nc2n1	ZINC000003791775	62/49/44/462624944	ZBFDAUIVDSSISP-DEOSSOPVSA-N	-1	346.412	EE	2.295	3	Anodyne	high	EEAAHM	COc1ccc2nc([S@](=O)Cc3ncc(C)c(OC)c3C)[n-]c2n1	world
COc1ccc2[nH]c([S@](=O)Cc3ncc(C)c(OC)c3C)nc2n1	ZINC000003791775	62/49/33/462624933	ZBFDAUIVDSSISP-DEOSSOPVSA-N	0	346.412	EE	2.295	0	Anodyne	ref	EEAARN	COc1ccc2nc([S@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2n1	world
CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1	ZINC000003812908	07/73/31/210077331	SMTZFNFIKUPEJC-UHFFFAOYSA-N	0	348.443	EE	2.121	3	Anodyne	high	EEAAHN	CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1	world
CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1	ZINC000003812908	07/73/25/210077325	SMTZFNFIKUPEJC-UHFFFAOYSA-N	1	348.443	EE	2.121	0	Anodyne	ref	EEAARO	CC(=O)OCC(=O)NCCCOc1cccc(C[NH+]2CCCCC2)c1	world
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	ZINC000003873374	62/53/22/462625322	GWBPFRGXNGPPMF-UHFFFAOYSA-N	-1	335.341	EE	2.354	1	Bother	mid	EEBAMM	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1	in-man
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	ZINC000003873374	62/53/14/462625314	GWBPFRGXNGPPMF-UHFFFAOYSA-N	0	335.341	EE	2.354	0	Bother	ref	EEBARN	CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1	in-man
N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1	ZINC000003874467	08/20/45/210082045	MQQNFDZXWVTQEH-UHFFFAOYSA-N	1	347.378	EE	2.248	1	Mild	mid	EEEAMO	N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(N)=[NH2+])ccc3c2)cc1	world
N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1	ZINC000003874467	08/20/40/210082040	MQQNFDZXWVTQEH-UHFFFAOYSA-N	2	347.378	EE	2.248	0	Mild	ref	EEEARP	NC(=[NH2+])Nc1ccc(C(=O)Oc2ccc3cc(C(N)=[NH2+])ccc3c2)cc1	world
Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1	ZINC000003941369	09/46/92/210094692	NZNTWOVDIXCHHS-LSDHHAIUSA-N	1	340.431	EE	2.309	0	Anodyne	ref	EEAARO	Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])ncc2C(N)=O)c1	in-vivo
COC1=C[C@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3C)CC1=O	ZINC000005223924	27/76/00/295277600	INYYVPJSBIVGPH-QUJCMNEKSA-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	ZINC000005223924	27/75/98/295277598	INYYVPJSBIVGPH-QUJCMNEKSA-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	ZINC000005223924	27/75/93/295277593	INYYVPJSBIVGPH-QUJCMNEKSA-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
COC1=C[C@@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3C)CC1=O	ZINC000005510156	66/21/44/462662144	INYYVPJSBIVGPH-VPZZIHKRSA-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	ZINC000005510156	66/21/42/462662142	INYYVPJSBIVGPH-VPZZIHKRSA-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	ZINC000005510156	66/21/37/462662137	INYYVPJSBIVGPH-VPZZIHKRSA-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
C=C1CCN([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000006487447	68/69/09/462686909	NFEZZTICAUWDHU-KSSFIOAISA-N	0	348.397	EE	2.485	1	Mild	mid	EEEAMN	C=C1CCN([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	 
C=C1CCN([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000006487447	68/69/04/462686904	NFEZZTICAUWDHU-KSSFIOAISA-N	1	348.397	EE	2.485	0	Mild	ref	EEEARO	C=C1CC[NH+]([C@@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	 
C=C1CCN([C@@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000006487570	68/68/29/462686829	NFEZZTICAUWDHU-KBXCAEBGSA-N	0	348.397	EE	2.485	1	Mild	mid	EEEAMN	C=C1CCN([C@@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	 
C=C1CCN([C@@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000006487570	68/68/22/462686822	NFEZZTICAUWDHU-KBXCAEBGSA-N	1	348.397	EE	2.485	0	Mild	ref	EEEARO	C=C1CC[NH+]([C@@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	 
C=C1CCN([C@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000006494252	68/70/64/462687064	NFEZZTICAUWDHU-KDOFPFPSSA-N	0	348.397	EE	2.485	1	Mild	mid	EEEAMN	C=C1CCN([C@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	 
C=C1CCN([C@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	ZINC000006494252	68/70/60/462687060	NFEZZTICAUWDHU-KDOFPFPSSA-N	1	348.397	EE	2.485	0	Mild	ref	EEEARO	C=C1CC[NH+]([C@H](C)[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	 
Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1	ZINC000006718666	70/00/23/462700023	UJIAQDJKSXQLIT-UHFFFAOYSA-N	0	346.35	EE	2.329	0	Anodyne	ref	EEAARN	Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1	investigational
COc1ccc2[nH]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2n1	ZINC000009060429	03/60/10/211036010	ZBFDAUIVDSSISP-XMMPIXPASA-N	-1	346.412	EE	2.295	3	Anodyne	high	EEAAHM	COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[n-]c2n1	world
COc1ccc2[nH]c([S@@](=O)Cc3ncc(C)c(OC)c3C)nc2n1	ZINC000009060429	03/60/05/211036005	ZBFDAUIVDSSISP-XMMPIXPASA-N	0	346.412	EE	2.295	0	Anodyne	ref	EEAARN	COc1ccc2nc([S@@](=O)Cc3ncc(C)c(OC)c3C)[nH]c2n1	world
C[C@@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000011592754	24/63/24/296246324	BCEHBSKCWLPMDN-QFYYESIMSA-N	0	349.316	EE	2.177	0	Anodyne	ref	EEAARN	C[C@@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	 
C[C@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000011592755	83/57/24/462835724	BCEHBSKCWLPMDN-QLJPJBMISA-N	0	349.316	EE	2.177	0	Anodyne	ref	EEAARN	C[C@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	in-vitro
Nc1nc(OCc2cc(Br)cs2)c2nc[nH]c2n1	ZINC000013470184	89/36/59/462893659	JUJPKFNFCWJBCX-UHFFFAOYSA-N	0	326.179	EE	2.338	0	Anodyne	ref	EEAARN	Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1	investigational
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	ZINC000053007738	16/00/69/214160069	WEYVVCKOOFYHRW-SFHVURJKSA-N	-2	344.319	EE	2.127	3	Mild	high	EEEAHL	CC(=O)C1=C([O-])[C@@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c([O-])c12	in-vitro
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	ZINC000053007738	16/00/66/214160066	WEYVVCKOOFYHRW-SFHVURJKSA-N	-2	344.319	EE	2.127	3	Mild	high	EEEAHL	CC(=O)c1c(O)c(C)c([O-])c2c1OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]12C	in-vitro
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	ZINC000053007738	16/00/61/214160061	WEYVVCKOOFYHRW-SFHVURJKSA-N	-2	344.319	EE	2.127	3	Mild	high	EEEAHL	CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c([O-])c3[C@@]2(C)C1=O	in-vitro
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	ZINC000053007738	16/00/57/214160057	WEYVVCKOOFYHRW-SFHVURJKSA-N	-1	344.319	EE	2.127	2	Mild	low	EEEALM	CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	in-vitro
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	ZINC000053007738	16/00/54/214160054	WEYVVCKOOFYHRW-SFHVURJKSA-N	-1	344.319	EE	2.127	2	Mild	low	EEEALM	CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]12C	in-vitro
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	ZINC000053007738	16/00/50/214160050	WEYVVCKOOFYHRW-SFHVURJKSA-N	-1	344.319	EE	2.127	2	Mild	low	EEEALM	CC(=O)C1=C([O-])[C@@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	in-vitro
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	ZINC000053007741	16/00/41/214160041	WEYVVCKOOFYHRW-GOSISDBHSA-N	-2	344.319	EE	2.127	3	Mild	high	EEEAHL	CC(=O)C1=C([O-])[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c([O-])c12	in-vitro biogenic
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	ZINC000053007741	16/00/39/214160039	WEYVVCKOOFYHRW-GOSISDBHSA-N	-2	344.319	EE	2.127	3	Mild	high	EEEAHL	CC(=O)c1c(O)c(C)c([O-])c2c1OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]12C	in-vitro biogenic
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	ZINC000053007741	16/00/37/214160037	WEYVVCKOOFYHRW-GOSISDBHSA-N	-2	344.319	EE	2.127	3	Mild	high	EEEAHL	CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c([O-])c3[C@]2(C)C1=O	in-vitro biogenic
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	ZINC000053007741	16/00/33/214160033	WEYVVCKOOFYHRW-GOSISDBHSA-N	-1	344.319	EE	2.127	2	Mild	low	EEEALM	CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	in-vitro biogenic
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	ZINC000053007741	16/00/30/214160030	WEYVVCKOOFYHRW-GOSISDBHSA-N	-1	344.319	EE	2.127	2	Mild	low	EEEALM	CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]12C	in-vitro biogenic
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	ZINC000053007741	16/00/24/214160024	WEYVVCKOOFYHRW-GOSISDBHSA-N	-1	344.319	EE	2.127	2	Mild	low	EEEALM	CC(=O)C1=C([O-])[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12	in-vitro biogenic
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]	ZINC000085205448	64/08/72/463640872	HYIMSNHJOBLJNT-UHFFFAOYSA-N	0	346.339	EE	2.176	0	Bother	ref	EEBARN	COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]	fda biogenic
COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2	ZINC000086003193	56/50/24/462565024	TXZPMHLMPKIUGK-UHFFFAOYSA-N	0	347.396	EE	2.473	1	Anodyne	mid	EEAAMN	COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2	in-vitro
COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2	ZINC000086003193	56/50/19/462565019	TXZPMHLMPKIUGK-UHFFFAOYSA-N	-1	347.396	EE	2.473	0	Anodyne	ref	EEAARM	COc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1)CN(C)C(=O)N2	in-vitro
COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1P(=O)(O)O	ZINC000584567007	89/87/10/468898710	HATKLYFWVZJFSS-UHFFFAOYSA-N	-1	349.254	EE	2.146	2	Anodyne	low	EEABLM	COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1[P@](=O)([O-])O	 
COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1P(=O)(O)O	ZINC000584567007	89/87/06/468898706	HATKLYFWVZJFSS-UHFFFAOYSA-N	-1	349.254	EE	2.146	2	Anodyne	low	EEABLM	COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1[P@@](=O)([O-])O	 
COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1P(=O)(O)O	ZINC000584567007	89/86/98/468898698	HATKLYFWVZJFSS-UHFFFAOYSA-N	-2	349.254	EE	2.146	0	Anodyne	ref	EEABRL	COc1ccc2[nH]c(-c3cccc(F)c3)cc(=O)c2c1P(=O)([O-])[O-]