NC[C@H](CC(=O)O)c1ccc(Cl)cc1	ZINC000000000061	59/58/58/386595858	KPYSYYIEGFHWSV-QMMMGPOBSA-N	0	213.664	BD	1.857	0	Anodyne	ref	BDAARN	[NH3+]C[C@H](CC(=O)[O-])c1ccc(Cl)cc1	fda
CCN[C@@H](C)Cc1ccc2c(c1)OCO2	ZINC000000000441	14/02/39/170140239	PVXVWWANJIWJOO-VIFPVBQESA-N	1	207.273	BD	1.956	0	Anodyne	ref	BDAARO	CC[NH2+][C@@H](C)Cc1ccc2c(c1)OCO2	in-man
Cc1cc(C)cc(OC[C@H]2CNC(=O)O2)c1	ZINC000000000471	66/92/86/342669286	IMWZZHHPURKASS-LLVKDONJSA-N	0	221.256	BD	1.791	0	Anodyne	ref	BDAARN	Cc1cc(C)cc(OC[C@H]2CNC(=O)O2)c1	fda
CC(=O)Nc1c2sscc-2n(C)c1=O	ZINC000000000868	89/05/99/355890599	MHMRAFONCSQAIA-UHFFFAOYSA-N	0	228.298	BD	1.571	0	Anodyne	ref	BDAARN	CC(=O)Nc1c2sscc-2n(C)c1=O	in-man endogenous
CN(C)CCc1c[nH]c2ccc(O)cc12	ZINC000000001070	81/80/17/383818017	VTTONGPRPXSUTJ-UHFFFAOYSA-N	1	204.273	BD	1.978	0	Anodyne	ref	BDAARO	C[NH+](C)CCc1c[nH]c2ccc(O)cc12	in-man endogenous
N=C(N)N/N=C/c1c(Cl)cccc1Cl	ZINC000000001522	18/80/46/181188046	WDZVGELJXXEGPV-YIXHJXPBSA-N	0	231.086	BD	1.81	3	Mild	high	BDEAHN	N=C(N)NN=Cc1c(Cl)cccc1Cl	world
N=C(N)N/N=C/c1c(Cl)cccc1Cl	ZINC000000001522	18/80/43/181188043	WDZVGELJXXEGPV-YIXHJXPBSA-N	1	231.086	BD	1.81	0	Mild	ref	BDEARO	NC(=[NH2+])NN=Cc1c(Cl)cccc1Cl	world
COc1cc(CCN)cc(OC)c1OC	ZINC000000001689	66/95/78/342669578	RHCSKNNOAZULRK-UHFFFAOYSA-N	1	211.261	BD	1.214	0	Anodyne	ref	BDAARO	COc1cc(CC[NH3+])cc(OC)c1OC	biogenic in-vivo
CN(C)CCc1c[nH]c2cccc(O)c12	ZINC000000002001	81/79/62/383817962	SPCIYGNTAMCTRO-UHFFFAOYSA-N	1	204.273	BD	1.978	0	Anodyne	ref	BDAARO	C[NH+](C)CCc1c[nH]c2cccc(O)c12	in-man endogenous
COc1cc2ccc(=O)oc2cc1OC	ZINC000000002067	02/73/01/175027301	GUAFOGOEJLSQBT-UHFFFAOYSA-N	0	206.197	BD	1.81	0	Anodyne	ref	BDAARN	COc1cc2ccc(=O)oc2cc1OC	in-man endogenous
CC(C)NC[C@@H](O)c1ccc(N)c(C#N)c1	ZINC000000002307	11/18/22/167111822	BUXRLJCGHZZYNE-GFCCVEGCSA-N	1	219.288	BD	1.172	0	Mild	ref	BDEARO	CC(C)[NH2+]C[C@@H](O)c1ccc(N)c(C#N)c1	in-man
C=CCN1CCc2nc(N)sc2CC1	ZINC000000006644	35/91/27/166359127	DHSSDEDRBUKTQY-UHFFFAOYSA-N	0	209.318	BD	1.312	3	Mild	high	BDEAHN	C=CCN1CCc2nc(N)sc2CC1	in-man
C=CCN1CCc2nc(N)sc2CC1	ZINC000000006644	35/91/25/166359125	DHSSDEDRBUKTQY-UHFFFAOYSA-N	1	209.318	BD	1.312	1	Mild	mid	BDEAMO	C=CC[N@H+]1CCc2nc(N)sc2CC1	in-man
C=CCN1CCc2nc(N)sc2CC1	ZINC000000006644	35/91/19/166359119	DHSSDEDRBUKTQY-UHFFFAOYSA-N	1	209.318	BD	1.312	0	Mild	ref	BDEARO	C=CC[N@@H+]1CCc2nc(N)sc2CC1	in-man
O=CN1CC/C(=C\c2ccc3c(c2)OCO3)C1=O	ZINC000000007508	12/96/67/386129667	LZGGUFLRKIMBDQ-BJMVGYQFSA-N	0	245.234	BD	1.187	0	Anodyne	ref	BDAARN	O=CN1CC/C(=C\c2ccc3c(c2)OCO3)C1=O	in-vitro
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1	ZINC000000007601	66/97/04/342669704	NDAUXUAQIAJITI-LBPRGKRZSA-N	1	239.315	BD	1.306	0	Anodyne	ref	BDAARO	CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1	fda
Nc1ccc2c3c(cccc13)C(=O)NC2=O	ZINC000000008558	66/96/30/342669630	SSMIFVHARFVINF-UHFFFAOYSA-N	0	212.208	BD	1.306	0	Anodyne	ref	BDAARN	Nc1ccc2c3c(cccc13)C(=O)NC2=O	in-vivo
CN1C(=O)C[C@](C)(c2ccccc2)C1=O	ZINC000000014257	96/69/76/172966976	AJXPJJZHWIXJCJ-GFCCVEGCSA-N	0	203.241	BD	1.333	0	Anodyne	ref	BDAARN	CN1C(=O)C[C@](C)(c2ccccc2)C1=O	fda
COc1ccc(C(=O)N2CCCC2=O)cc1	ZINC000000015951	05/56/35/175055635	ZXNRTKGTQJPIJK-UHFFFAOYSA-N	0	219.24	BD	1.458	0	Anodyne	ref	BDAARN	COc1ccc(C(=O)N2CCCC2=O)cc1	in-man
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1	ZINC000000020230	08/37/24/491083724	NDAUXUAQIAJITI-GFCCVEGCSA-N	1	239.315	BD	1.306	0	Anodyne	ref	BDAARO	CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)c1	fda
O=C1c2ccccc2-c2nc3nonc3nc21	ZINC000000027763	47/09/56/487470956	SFSSAKVWCKFRHE-UHFFFAOYSA-N	0	224.179	BD	1.224	0	Anodyne	ref	BDAARN	O=C1c2ccccc2-c2nc3nonc3nc21	in-vitro
CC(C)=CCNc1ncnc2[nH]cnc12	ZINC000000032351	24/41/93/187244193	HYVABZIGRDEKCD-UHFFFAOYSA-N	0	203.249	BD	1.731	1	Anodyne	mid	BDAAMN	CC(C)=CCNc1ncnc2[nH]cnc12	biogenic in-vivo
CC(C)=CCNc1ncnc2[nH]cnc12	ZINC000000032351	24/41/91/187244191	HYVABZIGRDEKCD-UHFFFAOYSA-N	0	203.249	BD	1.731	0	Anodyne	ref	BDAARN	CC(C)=CCNc1ncnc2nc[nH]c12	biogenic in-vivo
O=C1c2ccccc2-n2c1nc1ccccc1c2=O	ZINC000000033299	81/89/12/383818912	VQQVWGVXDIPORV-UHFFFAOYSA-N	0	248.241	BD	1.93	0	Anodyne	ref	BDAARN	O=C1c2ccccc2-n2c1nc1ccccc1c2=O	in-vitro biogenic
Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21	ZINC000000039102	67/06/24/342670624	ZADWXFSZEAPBJS-SNVBAGLBSA-N	0	218.256	BD	1.133	0	Anodyne	ref	BDAARN	Cn1cc(C[C@@H]([NH3+])C(=O)[O-])c2ccccc21	investigational
N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O	ZINC000000056393	67/18/22/342671822	YMEXGEAJNZRQEH-VIFPVBQESA-N	0	222.219	BD	1.261	0	Anodyne	ref	BDAARN	[NH3+][C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)[O-]	in-vitro
N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O	ZINC000000056394	62/39/92/181623992	YMEXGEAJNZRQEH-SECBINFHSA-N	0	222.219	BD	1.261	0	Anodyne	ref	BDAARN	[NH3+][C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)[O-]	in-vitro
CC(C)NC[C@H](O)c1ccc(O)c(O)c1	ZINC000000056652	11/56/20/167115620	JWZZKOKVBUJMES-NSHDSACASA-N	1	211.261	BD	1.129	0	Clean	ref	BDCARO	CC(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1	fda biogenic
CC(C)NC[C@@H](O)c1ccc(O)c(O)c1	ZINC000000056653	11/06/91/167110691	JWZZKOKVBUJMES-LLVKDONJSA-N	1	211.261	BD	1.129	0	Clean	ref	BDCARO	CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	fda biogenic
COc1ccc2[nH]cc(CCNC(C)=O)c2c1	ZINC000000057060	20/29/26/175202926	DRLFMBDRBRZALE-UHFFFAOYSA-N	0	232.283	BD	1.855	0	Anodyne	ref	BDAARN	COc1ccc2[nH]cc(CCNC(C)=O)c2c1	world endogenous
CCOC(=O)c1cc2ccc(O)cc2oc1=O	ZINC000000057354	29/41/76/170294176	IETDBZQIWIJQJG-UHFFFAOYSA-N	-1	234.207	BD	1.675	1	Anodyne	mid	BDAAMM	CCOC(=O)c1cc2ccc([O-])cc2oc1=O	in-vivo
CCOC(=O)c1cc2ccc(O)cc2oc1=O	ZINC000000057354	29/41/74/170294174	IETDBZQIWIJQJG-UHFFFAOYSA-N	0	234.207	BD	1.675	0	Anodyne	ref	BDAARN	CCOC(=O)c1cc2ccc(O)cc2oc1=O	in-vivo
CC(=O)Oc1ccc(OC(C)=O)c(C#N)c1C#N	ZINC000000057574	85/25/89/591852589	VXDCGBVAZDYTFK-UHFFFAOYSA-N	0	244.206	BD	1.281	0	Mild	ref	BDEARN	CC(=O)Oc1ccc(OC(C)=O)c(C#N)c1C#N	in-vitro
CC(=O)NCCc1c[nH]c2ccc(O)cc12	ZINC000000066104	82/20/46/383822046	MVAWJSIDNICKHF-UHFFFAOYSA-N	0	218.256	BD	1.552	0	Anodyne	ref	BDAARN	CC(=O)NCCc1c[nH]c2ccc(O)cc12	world endogenous
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	ZINC000000075008	67/31/44/342673144	QCHFTSOMWOSFHM-WPRPVWTQSA-N	1	208.261	BD	1.162	2	Anodyne	low	BDAALO	CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C	fda biogenic
CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	ZINC000000075008	67/31/43/342673143	QCHFTSOMWOSFHM-WPRPVWTQSA-N	0	208.261	BD	1.162	0	Anodyne	ref	BDAARN	CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C	fda biogenic
Nc1ncnc2c1cnn2-c1ccccc1	ZINC000000085330	82/34/82/383823482	KKDPIZPUTYIBFX-UHFFFAOYSA-N	1	211.228	BD	1.398	2	Anodyne	low	BDAALO	Nc1[nH+]cnc2c1cnn2-c1ccccc1	in-vitro
Nc1ncnc2c1cnn2-c1ccccc1	ZINC000000085330	82/34/78/383823478	KKDPIZPUTYIBFX-UHFFFAOYSA-N	0	211.228	BD	1.398	0	Anodyne	ref	BDAARN	Nc1ncnc2c1cnn2-c1ccccc1	in-vitro
NC[C@@H](CC(=O)O)c1ccc(Cl)cc1	ZINC000000085733	59/90/62/386599062	KPYSYYIEGFHWSV-MRVPVSSYSA-N	0	213.664	BD	1.857	0	Anodyne	ref	BDAARN	[NH3+]C[C@@H](CC(=O)[O-])c1ccc(Cl)cc1	fda
O=C1CCN(CCc2ccccc2)CC1	ZINC000000119408	74/06/36/182740636	YDJXNYNKKXZBMP-UHFFFAOYSA-N	1	203.285	BD	1.894	1	Anodyne	mid	BDAAMO	O=C1CC[NH+](CCc2ccccc2)CC1	in-vitro
O=C1CCN(CCc2ccccc2)CC1	ZINC000000119408	74/06/34/182740634	YDJXNYNKKXZBMP-UHFFFAOYSA-N	0	203.285	BD	1.894	0	Anodyne	ref	BDAARN	O=C1CCN(CCc2ccccc2)CC1	in-vitro
O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1	ZINC000000156165	56/93/16/344569316	BIUCOFQROHIAEO-UHFFFAOYSA-N	-1	206.157	BD	1.774	0	Bother	ref	BDBARM	O=C([O-])c1cc2cccc([N+](=O)[O-])c2[nH]1	in-vitro
CC(=O)c1c(O)cc(O)c(C(C)=O)c1O	ZINC000000157843	13/65/55/386136555	PIFFQYJYNWXNGE-UHFFFAOYSA-N	-2	210.185	BD	1.209	3	Anodyne	high	BDAAHL	CC(=O)c1c([O-])cc([O-])c(C(C)=O)c1O	in-vitro
CC(=O)c1c(O)cc(O)c(C(C)=O)c1O	ZINC000000157843	13/65/52/386136552	PIFFQYJYNWXNGE-UHFFFAOYSA-N	-1	210.185	BD	1.209	1	Anodyne	mid	BDAAMM	CC(=O)c1c([O-])cc(O)c(C(C)=O)c1O	in-vitro
CC(=O)c1c(O)cc(O)c(C(C)=O)c1O	ZINC000000157843	13/65/45/386136545	PIFFQYJYNWXNGE-UHFFFAOYSA-N	0	210.185	BD	1.209	0	Anodyne	ref	BDAARN	CC(=O)c1c(O)cc(O)c(C(C)=O)c1O	in-vitro
CCOC(=O)/C=C/c1ccc(O)c(OC)c1	ZINC000000160496	83/69/37/383836937	ATJVZXXHKSYELS-FNORWQNLSA-N	0	222.24	BD	1.977	0	Anodyne	ref	BDAARN	CCOC(=O)/C=C/c1ccc(O)c(OC)c1	in-vitro biogenic
CC(C)n1nnc2cc(C(=O)O)ccc21	ZINC000000161662	80/25/33/167802533	RUTVRAJKELSHCC-UHFFFAOYSA-N	-1	205.217	BD	1.71	0	Anodyne	ref	BDAARM	CC(C)n1nnc2cc(C(=O)[O-])ccc21	in-vitro
O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2	ZINC000000162014	94/09/95/182940995	ZRRGOUHITGRLBA-UHFFFAOYSA-N	0	211.198	BD	1.353	0	Bother	ref	BDBARN	O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2	in-vitro
CC(=O)NCCc1c[nH]c2ccccc12	ZINC000000174849	25/45/06/188254506	NVUGEQAEQJTCIX-UHFFFAOYSA-N	0	202.257	BD	1.847	0	Anodyne	ref	BDAARN	CC(=O)NCCc1c[nH]c2ccccc12	in-vitro
O=C1NCCCc2c1oc1ccc(O)cc21	ZINC000000210586	84/58/97/383845897	AACFPJSJOWQNBN-UHFFFAOYSA-N	0	217.224	BD	1.814	0	Anodyne	ref	BDAARN	O=C1NCCCc2c1oc1ccc(O)cc21	in-vitro
Nc1ncc2c(n1)C[C@H](c1ccco1)CC2=O	ZINC000000267998	62/09/39/359620939	SOJUSNIBPPMLCC-ZETCQYMHSA-N	0	229.239	BD	1.565	0	Anodyne	ref	BDAARN	Nc1ncc2c(n1)C[C@H](c1ccco1)CC2=O	in-vitro
Nc1ncc2c(n1)C[C@@H](c1ccco1)CC2=O	ZINC000000267999	62/05/34/359620534	SOJUSNIBPPMLCC-SSDOTTSWSA-N	0	229.239	BD	1.565	0	Anodyne	ref	BDAARN	Nc1ncc2c(n1)C[C@@H](c1ccco1)CC2=O	in-vitro
COC(=O)c1csc2snnc12	ZINC000000385903	68/56/81/342685681	FMCBCIKSEQJAGA-UHFFFAOYSA-N	0	200.244	BD	1.539	0	Anodyne	ref	BDAARN	COC(=O)c1csc2snnc12	in-vitro
CCN[C@H](C)Cc1ccc2c(c1)OCO2	ZINC000000403024	15/80/98/170158098	PVXVWWANJIWJOO-SECBINFHSA-N	1	207.273	BD	1.956	0	Anodyne	ref	BDAARO	CC[NH2+][C@H](C)Cc1ccc2c(c1)OCO2	in-man
COC1=C(OC)C(=O)c2ccccc2C1=O	ZINC000000518909	01/30/54/174013054	ZEGDFCCYTFPECB-UHFFFAOYSA-N	0	218.208	BD	1.57	0	Mild	ref	BDEARN	COC1=C(OC)C(=O)c2ccccc2C1=O	in-vitro
CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O	ZINC000000896648	21/72/49/171217249	GMHKMTDVRCWUDX-LBPRGKRZSA-N	0	218.256	BD	1.474	0	Anodyne	ref	BDAARN	CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O	world
CN1C(=O)C[C@@](C)(c2ccccc2)C1=O	ZINC000000896703	96/57/63/172965763	AJXPJJZHWIXJCJ-LBPRGKRZSA-N	0	203.241	BD	1.333	0	Anodyne	ref	BDAARN	CN1C(=O)C[C@@](C)(c2ccccc2)C1=O	fda
Cc1cc(C)cc(OC[C@@H]2CNC(=O)O2)c1	ZINC000000897322	69/43/75/342694375	IMWZZHHPURKASS-NSHDSACASA-N	0	221.256	BD	1.791	0	Anodyne	ref	BDAARN	Cc1cc(C)cc(OC[C@@H]2CNC(=O)O2)c1	fda
O=C1NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1	ZINC000001083225	11/31/13/191113113	SDGWAUUPHUBJNQ-WTKPLQERSA-N	-1	249.247	BD	1.739	1	Anodyne	mid	BDAAMM	O=C1[N-]C(=O)C(=Cc2ccc3c(c2)OCO3)S1	in-vitro
O=C1NC(=O)/C(=C/c2ccc3c(c2)OCO3)S1	ZINC000001083225	11/31/09/191113109	SDGWAUUPHUBJNQ-WTKPLQERSA-N	0	249.247	BD	1.739	0	Anodyne	ref	BDAARN	O=C1NC(=O)C(=Cc2ccc3c(c2)OCO3)S1	in-vitro
CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)C1	ZINC000001433116	97/16/86/190971686	RNJQBGXOSAQQDG-SFYZADRCSA-N	-1	229.276	BD	1.764	0	Anodyne	ref	BDAARM	CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)[O-])C1	in-vitro
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)O)C1	ZINC000001433117	70/09/97/342700997	RNJQBGXOSAQQDG-HTQZYQBOSA-N	-1	229.276	BD	1.764	0	Anodyne	ref	BDAARM	CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)[O-])C1	in-vitro
CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)O)C1	ZINC000001433118	97/22/30/190972230	RNJQBGXOSAQQDG-YUMQZZPRSA-N	-1	229.276	BD	1.764	0	Anodyne	ref	BDAARM	CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)[O-])C1	in-vitro
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)O)C1	ZINC000001433119	70/09/00/342700900	RNJQBGXOSAQQDG-JGVFFNPUSA-N	-1	229.276	BD	1.764	0	Anodyne	ref	BDAARM	CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(=O)[O-])C1	in-vitro
CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O	ZINC000001530855	21/69/69/171216969	ROBVIMPUHSLWNV-ZDUSSCGKSA-N	0	232.283	BD	1.353	0	Anodyne	ref	BDAARN	CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O	world
CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O	ZINC000001530856	72/59/42/171725942	ROBVIMPUHSLWNV-CYBMUJFWSA-N	0	232.283	BD	1.353	0	Anodyne	ref	BDAARN	CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O	world
C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@@H]1C(N)=O	ZINC000001532443	70/25/51/342702551	GVEZIHKRYBHEFX-UOQDJENHSA-N	0	223.272	BD	1.111	0	Anodyne	ref	BDAARN	C/C=C/C/C=C/CCC(=O)[C@@H]1O[C@@H]1C(N)=O	in-vitro
CC(=O)N[C@@H](CSc1ccccc1)C(=O)O	ZINC000001576651	27/37/94/188273794	CICOZWHZVMOPJS-JTQLQIEISA-N	-1	239.296	BD	1.368	0	Anodyne	ref	BDAARM	CC(=O)N[C@@H](CSc1ccccc1)C(=O)[O-]	in-man endogenous
CCOC(=O)C1(c2ccccc2)CCNCC1	ZINC000001608615	19/16/24/170191624	QKHMFBKXTNQCTM-UHFFFAOYSA-N	1	233.311	BD	1.871	0	Anodyne	ref	BDAARO	CCOC(=O)C1(c2ccccc2)CC[NH2+]CC1	in-man endogenous
COC(=O)/C=C/c1ccc(O)c(OC)c1	ZINC000001621053	49/62/40/173496240	AUJXJFHANFIVKH-GQCTYLIASA-N	0	208.213	BD	1.587	0	Anodyne	ref	BDAARN	COC(=O)/C=C/c1ccc(O)c(OC)c1	in-vitro biogenic
CCNc1nc(NCC)nc(SC)n1	ZINC000001635501	17/72/74/170177274	MGLWZSOBALDPEK-UHFFFAOYSA-N	0	213.31	BD	1.457	0	Anodyne	ref	BDAARN	CCNc1nc(NCC)nc(SC)n1	in-vitro
COc1cc(C[C@H](C)N)cc(OC)c1OC	ZINC000001668943	98/77/87/174987787	WGTASENVNYJZBK-QMMMGPOBSA-N	1	225.288	BD	1.602	0	Anodyne	ref	BDABRO	COc1cc(C[C@H](C)[NH3+])cc(OC)c1OC	in-man
CCC(=O)Nc1c2sscc-2n(C)c1=O	ZINC000001846515	24/11/52/168241152	UGZYFXMSMFMTSM-UHFFFAOYSA-N	0	242.325	BD	1.962	0	Anodyne	ref	BDAARN	CCC(=O)Nc1c2sscc-2n(C)c1=O	in-vitro
O=C(CBr)c1ccc(O)cc1	ZINC000001849944	18/49/94/560184994	LJYOFQHKEWTQRH-UHFFFAOYSA-N	-1	215.046	BD	1.97	1	Reactive	mid	BDGAMM	O=C(CBr)c1ccc([O-])cc1	in-vitro
O=C(CBr)c1ccc(O)cc1	ZINC000001849944	18/49/92/560184992	LJYOFQHKEWTQRH-UHFFFAOYSA-N	0	215.046	BD	1.97	0	Reactive	ref	BDGARN	O=C(CBr)c1ccc(O)cc1	in-vitro
O=S(=O)(O)Oc1c[nH]c2ccccc12	ZINC000001997119	71/42/35/342714235	BXFFHSIDQOFMLE-UHFFFAOYSA-N	-1	213.214	BD	1.349	0	Anodyne	ref	BDAARM	O=S(=O)([O-])Oc1c[nH]c2ccccc12	in-man endogenous
COc1cc(C[C@H](C)N)cc2c1OCO2	ZINC000002001081	49/40/80/346494080	YQYUWUKDEVZFDB-ZETCQYMHSA-N	1	209.245	BD	1.314	0	Anodyne	ref	BDABRO	COc1cc(C[C@H](C)[NH3+])cc2c1OCO2	in-man
COc1cc(C[C@@H](C)N)cc2c1OCO2	ZINC000002001082	98/78/54/174987854	YQYUWUKDEVZFDB-SSDOTTSWSA-N	1	209.245	BD	1.314	0	Anodyne	ref	BDABRO	COc1cc(C[C@@H](C)[NH3+])cc2c1OCO2	in-man
CCOc1c(OC)cc(CCN)cc1OC	ZINC000002007526	71/44/06/342714406	RHOGRSKNWDNCDN-UHFFFAOYSA-N	1	225.288	BD	1.604	0	Anodyne	ref	BDABRO	CCOc1c(OC)cc(CC[NH3+])cc1OC	in-vitro
COc1cc(OC)c(C[C@H](C)N)c(OC)c1	ZINC000002015683	00/72/41/175007241	DDGNOUVDFKXADP-QMMMGPOBSA-N	1	225.288	BD	1.602	0	Anodyne	ref	BDAARO	COc1cc(OC)c(C[C@H](C)[NH3+])c(OC)c1	in-vitro
COc1cc(OC)c(C[C@@H](C)N)c(OC)c1	ZINC000002015684	00/72/76/175007276	DDGNOUVDFKXADP-MRVPVSSYSA-N	1	225.288	BD	1.602	0	Anodyne	ref	BDAARO	COc1cc(OC)c(C[C@@H](C)[NH3+])c(OC)c1	in-vitro
COc1cc(OC)c(OC)cc1C[C@H](C)N	ZINC000002015685	00/69/36/175006936	TVSIMAWGATVNGK-QMMMGPOBSA-N	1	225.288	BD	1.602	0	Anodyne	ref	BDABRO	COc1cc(OC)c(OC)cc1C[C@H](C)[NH3+]	in-vitro
COc1cc(OC)c(OC)cc1C[C@@H](C)N	ZINC000002015686	00/74/43/175007443	TVSIMAWGATVNGK-MRVPVSSYSA-N	1	225.288	BD	1.602	0	Anodyne	ref	BDABRO	COc1cc(OC)c(OC)cc1C[C@@H](C)[NH3+]	in-vitro
CC(C)NC[C@H](O)c1ccc(N)c(C#N)c1	ZINC000002020086	11/46/12/167114612	BUXRLJCGHZZYNE-LBPRGKRZSA-N	1	219.288	BD	1.172	0	Mild	ref	BDEARO	CC(C)[NH2+]C[C@H](O)c1ccc(N)c(C#N)c1	in-man
CC[C@H](Cc1ccc2c(c1)OCO2)NC	ZINC000002508349	96/83/42/383968342	USWVWJSAJAEEHQ-SNVBAGLBSA-N	1	207.273	BD	1.956	0	Anodyne	ref	BDAARO	CC[C@H](Cc1ccc2c(c1)OCO2)[NH2+]C	in-vitro
CC[C@]1(c2ccc(O)cc2)NC(=O)N(C)C1=O	ZINC000002512178	72/17/25/342721725	OQPLORUDZLXXPD-GFCCVEGCSA-N	0	234.255	BD	1.179	0	Anodyne	ref	BDAARN	CC[C@]1(c2ccc(O)cc2)NC(=O)N(C)C1=O	world endogenous
CCOC(=O)c1ccnc(C(=O)OCC)c1	ZINC000002517191	30/06/72/170300672	MUUDQLHCIAOWPR-UHFFFAOYSA-N	0	223.228	BD	1.435	0	Anodyne	ref	BDAARN	CCOC(=O)c1ccnc(C(=O)OCC)c1	in-vitro
CC(C)OS(=O)(=O)c1ccccc1	ZINC000002525445	28/06/30/167280630	YQZZXXKFKTWDPY-UHFFFAOYSA-N	0	200.259	BD	1.8	0	Mild	ref	BDEARN	CC(C)OS(=O)(=O)c1ccccc1	in-vitro
NC[C@@H](CS(=O)(=O)O)c1ccc(Cl)cc1	ZINC000002559029	97/67/06/383976706	JYLNVJYYQQXNEK-QMMMGPOBSA-N	0	249.719	BD	1.27	0	Anodyne	ref	BDAARN	[NH3+]C[C@@H](CS(=O)(=O)[O-])c1ccc(Cl)cc1	in-vitro
N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1	ZINC000002560269	18/78/06/560187806	DUQADSPERJRQBW-UHFFFAOYSA-N	-1	215.168	BD	1.731	0	Reactive	ref	BDGARM	N#CC(C#N)=Cc1ccc([N+](=O)[O-])c([O-])c1	in-vitro
C[C@@H](Cc1ccc2c(c1)OCO2)N(C)C	ZINC000002564445	77/23/60/175772360	JEJGUIDNYBAPGN-VIFPVBQESA-N	1	207.273	BD	1.908	0	Anodyne	ref	BDABRO	C[C@@H](Cc1ccc2c(c1)OCO2)[NH+](C)C	in-vitro
CCOC(=O)C[n+]1cccc2cc(OC)ccc21	ZINC000002565904	23/44/69/170234469	HEYSKURSHFYAMR-UHFFFAOYSA-N	1	246.286	BD	1.699	0	Mild	ref	BDEARO	CCOC(=O)C[n+]1cccc2cc(OC)ccc21	in-vitro
N#CSc1ccc([N+](=O)[O-])c(C(=O)O)c1	ZINC000002567943	18/80/34/560188034	NQUNIMFHIWQQGJ-UHFFFAOYSA-N	-1	224.197	BD	1.866	0	Reactive	ref	BDGARM	N#CSc1ccc([N+](=O)[O-])c(C(=O)[O-])c1	in-vitro
O=C(O)[C@@H](c1ccccc1)[C@@H]1CCCCN1	ZINC000002572599	72/50/05/342725005	INGSNVSERUZOAK-RYUDHWBXSA-N	0	219.284	BD	1.997	0	Anodyne	ref	BDAARN	O=C([O-])[C@@H](c1ccccc1)[C@@H]1CCCC[NH2+]1	world endogenous
CC[C@@H](Cc1ccc2c(c1)OCO2)NC	ZINC000002572819	97/86/99/383978699	USWVWJSAJAEEHQ-JTQLQIEISA-N	1	207.273	BD	1.956	0	Anodyne	ref	BDAARO	CC[C@@H](Cc1ccc2c(c1)OCO2)[NH2+]C	in-vitro
CCNc1nc(Cl)nc(NC(C)C)n1	ZINC000003078958	17/70/53/170177053	MXWJVTOOROXGIU-UHFFFAOYSA-N	0	215.688	BD	1.777	0	Anodyne	ref	BDAARN	CCNc1nc(Cl)nc(NC(C)C)n1	in-man biogenic
CCCN[C@H]1CCc2nc(N)sc2C1	ZINC000003781664	29/29/98/169292998	FASDKYOPVNHBLU-ZETCQYMHSA-N	1	211.334	BD	1.582	0	Anodyne	ref	BDAARO	CCC[NH2+][C@H]1CCc2nc(N)sc2C1	fda
O=c1ccc2[n+]([O-])c3ccc(O)cc3oc-2c1	ZINC000003793896	00/13/17/183001317	PLXBWHJQWKZRKG-UHFFFAOYSA-N	0	229.191	BD	1.237	2	Bother	low	BDBALN	O=c1ccc2[n+]([O-])c3ccc(O)cc3oc-2c1	in-vitro
O=c1ccc2[n+]([O-])c3ccc(O)cc3oc-2c1	ZINC000003793896	00/13/14/183001314	PLXBWHJQWKZRKG-UHFFFAOYSA-N	-1	229.191	BD	1.237	0	Bother	ref	BDBARM	O=c1ccc2[n+]([O-])c3ccc([O-])cc3oc-2c1	in-vitro
CCCN[C@@H]1CCc2nc(N)sc2C1	ZINC000003831352	28/27/50/169282750	FASDKYOPVNHBLU-SSDOTTSWSA-N	1	211.334	BD	1.582	0	Anodyne	ref	BDAARO	CCC[NH2+][C@@H]1CCc2nc(N)sc2C1	world