CN(C)c1nc(N(C)C)nc(N(C)C)n1	ZINC000000000905	66/95/51/342669551	UUVWYPNAQBNQJQ-UHFFFAOYSA-N	1	210.285	BC	0.07	1	Anodyne	mid	BCAAMO	CN(C)c1nc(N(C)C)[nH+]c(N(C)C)n1	fda
CN(C)c1nc(N(C)C)nc(N(C)C)n1	ZINC000000000905	66/95/50/342669550	UUVWYPNAQBNQJQ-UHFFFAOYSA-N	0	210.285	BC	0.07	0	Anodyne	ref	BCAARN	CN(C)c1nc(N(C)C)nc(N(C)C)n1	fda
O=C(CNC(=O)c1ccc(Cl)cc1)NO	ZINC000000001008	28/00/81/363280081	JFZGBMJPJZDNNT-UHFFFAOYSA-N	-1	228.635	BC	0.575	3	Mild	high	BCEAHM	O=C(CNC(=O)c1ccc(Cl)cc1)N[O-]	in-man
O=C(CNC(=O)c1ccc(Cl)cc1)NO	ZINC000000001008	28/00/67/363280067	JFZGBMJPJZDNNT-UHFFFAOYSA-N	0	228.635	BC	0.575	0	Mild	ref	BCEARN	O=C(CNC(=O)c1ccc(Cl)cc1)NO	in-man
NS(=O)(=O)c1ccc(C(=O)O)cc1	ZINC000000001099	83/56/86/355835686	UCAGLBKTLXCODC-UHFFFAOYSA-N	-1	201.203	BC	0.032	0	Anodyne	ref	BCAARM	NS(=O)(=O)c1ccc(C(=O)[O-])cc1	world
CCC1(c2ccccc2)C(=O)NCNC1=O	ZINC000000001979	66/94/58/342669458	DQMZLTXERSFNPB-UHFFFAOYSA-N	0	218.256	BC	0.538	0	Anodyne	ref	BCAARN	CCC1(c2ccccc2)C(=O)NCNC1=O	fda
NS(=O)(=O)Cc1noc2ccccc12	ZINC000000004321	66/95/49/342669549	UBQNRHZMVUUOMG-UHFFFAOYSA-N	0	212.23	BC	0.616	0	Anodyne	ref	BCAARN	NS(=O)(=O)Cc1noc2ccccc12	fda
NC(=O)c1cn(Cc2c(F)cccc2F)nn1	ZINC000000007782	30/87/38/181308738	POGQSBRIGCQNEG-UHFFFAOYSA-N	0	238.197	BC	0.704	0	Anodyne	ref	BCAARN	NC(=O)c1cn(Cc2c(F)cccc2F)nn1	fda
CN1CCN(c2cccc3[nH]c(=O)oc23)CC1	ZINC000000008736	31/24/05/132312405	YVPUUUDAZYFFQT-UHFFFAOYSA-N	1	233.271	BC	0.873	1	Anodyne	mid	BCAAMO	C[NH+]1CCN(c2cccc3[nH]c(=O)oc23)CC1	world
CN1CCN(c2cccc3[nH]c(=O)oc23)CC1	ZINC000000008736	31/24/04/132312404	YVPUUUDAZYFFQT-UHFFFAOYSA-N	0	233.271	BC	0.873	0	Anodyne	ref	BCAARN	CN1CCN(c2cccc3[nH]c(=O)oc23)CC1	world
Cc1cc(C(=O)O)sc1[C@H](N)C(=O)O	ZINC000000009142	66/96/52/342669652	KOMWRBFEDDEWEP-YFKPBYRVSA-N	-2	215.23	BC	0.839	3	Anodyne	high	BCAAHL	Cc1cc(C(=O)[O-])sc1[C@H](N)C(=O)[O-]	in-vitro
Cc1cc(C(=O)O)sc1[C@H](N)C(=O)O	ZINC000000009142	66/96/49/342669649	KOMWRBFEDDEWEP-YFKPBYRVSA-N	-1	215.23	BC	0.839	0	Anodyne	ref	BCAARM	Cc1cc(C(=O)[O-])sc1[C@H]([NH3+])C(=O)[O-]	in-vitro
c1ccc2c(c1)OC[C@H](C1=NCCN1)O2	ZINC000000013748	09/12/34/581091234	HPMRFMKYPGXPEP-SNVBAGLBSA-N	0	204.229	BC	0.828	3	Anodyne	high	BCAAHN	c1ccc2c(c1)OC[C@H](C1=NCCN1)O2	world
c1ccc2c(c1)OC[C@H](C1=NCCN1)O2	ZINC000000013748	09/12/33/581091233	HPMRFMKYPGXPEP-SNVBAGLBSA-N	1	204.229	BC	0.828	0	Anodyne	ref	BCAARO	c1ccc2c(c1)OC[C@H](C1=[NH+]CCN1)O2	world
C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O	ZINC000000020226	23/40/12/398234012	FAKRSMQSSFJEIM-RNFRBKRXSA-N	-1	217.29	BC	0.628	0	Mild	ref	BCEARM	C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-]	in-vitro
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O	ZINC000000020255	08/37/57/491083757	CJCSPKMFHVPWAR-JTQLQIEISA-N	0	211.217	BC	0.442	0	Clean	ref	BCCARN	C[C@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	fda endogenous
Cn1sc(=O)n(Cc2ccccc2)c1=O	ZINC000000027361	47/10/28/487471028	JDSJDASOXWCHPN-UHFFFAOYSA-N	0	222.269	BC	0.657	0	Anodyne	ref	BCAARN	Cn1sc(=O)n(Cc2ccccc2)c1=O	in-vitro
C[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)O	ZINC000000057000	67/19/15/342671915	FAKRSMQSSFJEIM-BQBZGAKWSA-N	-1	217.29	BC	0.628	0	Mild	ref	BCEARM	C[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-]	in-vivo
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	ZINC000000057001	67/20/04/342672004	FAKRSMQSSFJEIM-RQJHMYQMSA-N	-1	217.29	BC	0.628	0	Mild	ref	BCEARM	C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)[O-]	fda
C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O	ZINC000000057002	76/47/22/175764722	FAKRSMQSSFJEIM-NKWVEPMBSA-N	-1	217.29	BC	0.628	0	Mild	ref	BCEARM	C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-]	 
COc1ccccc1OC[C@H](O)COC(N)=O	ZINC000000057340	34/14/48/175341448	GNXFOGHNGIVQEH-QMMMGPOBSA-N	0	241.243	BC	0.53	0	Anodyne	ref	BCAARN	COc1ccccc1OC[C@H](O)COC(N)=O	fda
COc1ccccc1OC[C@@H](O)COC(N)=O	ZINC000000057341	34/19/73/175341973	GNXFOGHNGIVQEH-MRVPVSSYSA-N	0	241.243	BC	0.53	0	Anodyne	ref	BCAARN	COc1ccccc1OC[C@@H](O)COC(N)=O	fda
O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000000113418	82/67/63/383826763	PLHJDBGFXBMTGZ-WEVVVXLNSA-N	0	225.16	BC	0.974	0	Mild	ref	BCEARN	O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1	world endogenous
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C	ZINC000000113446	60/96/22/170609622	HJLSLZFTEKNLFI-UHFFFAOYSA-N	0	247.276	BC	0.534	0	Bother	ref	BCBARN	CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C	fda
C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O	ZINC000000125025	49/95/64/346499564	CJCSPKMFHVPWAR-SNVBAGLBSA-N	0	211.217	BC	0.442	0	Clean	ref	BCCARN	C[C@@]([NH3+])(Cc1ccc(O)c(O)c1)C(=O)[O-]	investigational
CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	ZINC000000135391	83/22/68/383832268	CBQJSKKFNMDLON-JTQLQIEISA-N	-1	207.229	BC	0.818	0	Anodyne	ref	BCAARM	CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	world endogenous
CC(=O)N[C@H](Cc1ccccc1)C(=O)O	ZINC000000135392	09/91/16/188099116	CBQJSKKFNMDLON-SNVBAGLBSA-N	-1	207.229	BC	0.818	0	Anodyne	ref	BCAARM	CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
Nc1ccccc1C(=O)C[C@H](N)C(=O)O	ZINC000000895186	69/44/85/342694485	YGPSJZOEDVAXAB-QMMMGPOBSA-N	-1	208.217	BC	0.254	3	Anodyne	high	BCAAHM	Nc1ccccc1C(=O)C[C@H](N)C(=O)[O-]	in-man endogenous
Nc1ccccc1C(=O)C[C@H](N)C(=O)O	ZINC000000895186	69/44/83/342694483	YGPSJZOEDVAXAB-QMMMGPOBSA-N	-1	208.217	BC	0.254	0	Anodyne	ref	BCAARM	Nc1ccccc1C(=O)C[C@H]([NH3+])C(=O)[O-]	in-man endogenous
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O	ZINC000000895330	69/44/31/342694431	LDCYZAJDBXYCGN-VIFPVBQESA-N	0	220.228	BC	0.828	0	Anodyne	ref	BCAARN	[NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-]	world endogenous
N[C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O	ZINC000000895459	69/45/13/342694513	LDCYZAJDBXYCGN-SECBINFHSA-N	0	220.228	BC	0.828	0	Anodyne	ref	BCAARN	[NH3+][C@H](Cc1c[nH]c2ccc(O)cc12)C(=O)[O-]	in-man endogenous
c1ccc2c(c1)OC[C@@H](C1=NCCN1)O2	ZINC000000900630	88/37/93/383883793	HPMRFMKYPGXPEP-JTQLQIEISA-N	0	204.229	BC	0.828	3	Anodyne	high	BCAAHN	c1ccc2c(c1)OC[C@@H](C1=NCCN1)O2	world
c1ccc2c(c1)OC[C@@H](C1=NCCN1)O2	ZINC000000900630	88/37/89/383883789	HPMRFMKYPGXPEP-JTQLQIEISA-N	1	204.229	BC	0.828	0	Anodyne	ref	BCAARO	c1ccc2c(c1)OC[C@@H](C1=[NH+]CCN1)O2	world
Nc1ccccc1C(=O)C[C@@H](N)C(=O)O	ZINC000000901103	90/27/15/355902715	YGPSJZOEDVAXAB-MRVPVSSYSA-N	-1	208.217	BC	0.254	3	Anodyne	high	BCAAHM	Nc1ccccc1C(=O)C[C@@H](N)C(=O)[O-]	in-vitro biogenic
Nc1ccccc1C(=O)C[C@@H](N)C(=O)O	ZINC000000901103	90/27/10/355902710	YGPSJZOEDVAXAB-MRVPVSSYSA-N	0	208.217	BC	0.254	0	Anodyne	ref	BCAARN	Nc1ccccc1C(=O)C[C@@H]([NH3+])C(=O)[O-]	in-vitro biogenic
CCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	ZINC000001529575	25/03/37/168250337	UFAHZIUFPNSHSL-QMMMGPOBSA-O	0	218.273	BC	0.489	0	Bother	ref	BCBARN	CCC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	in-man endogenous
CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	ZINC000001529576	24/99/47/168249947	UFAHZIUFPNSHSL-MRVPVSSYSA-O	0	218.273	BC	0.489	0	Bother	ref	BCBARN	CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	in-man endogenous
CC(=O)OCC(COC(C)=O)OC(C)=O	ZINC000001530705	27/42/76/188274276	URAYPUMNDPQOKB-UHFFFAOYSA-N	0	218.205	BC	0.044	0	Anodyne	ref	BCAARN	CC(=O)OCC(COC(C)=O)OC(C)=O	world endogenous
NC(=O)OCC(COC(N)=O)c1ccccc1	ZINC000001530803	26/36/52/181263652	WKGXYQFOCVYPAC-UHFFFAOYSA-N	0	238.243	BC	0.961	0	Anodyne	ref	BCAARN	NC(=O)OCC(COC(N)=O)c1ccccc1	fda
Cc1ncc(COP(=O)(O)O)c(C=O)c1O	ZINC000001532514	16/03/73/180160373	NGVDGCNFYWLIFO-UHFFFAOYSA-N	-3	247.143	BC	0.517	3	Anodyne	high	BCAAHL	Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1[O-]	world endogenous
Cc1ncc(COP(=O)(O)O)c(C=O)c1O	ZINC000001532514	16/03/70/180160370	NGVDGCNFYWLIFO-UHFFFAOYSA-N	-1	247.143	BC	0.517	2	Anodyne	low	BCAALM	Cc1ncc(CO[P@](=O)([O-])O)c(C=O)c1O	world endogenous
Cc1ncc(COP(=O)(O)O)c(C=O)c1O	ZINC000001532514	16/03/67/180160367	NGVDGCNFYWLIFO-UHFFFAOYSA-N	-1	247.143	BC	0.517	2	Anodyne	low	BCAALM	Cc1ncc(CO[P@@](=O)([O-])O)c(C=O)c1O	world endogenous
Cc1ncc(COP(=O)(O)O)c(C=O)c1O	ZINC000001532514	16/03/63/180160363	NGVDGCNFYWLIFO-UHFFFAOYSA-N	-2	247.143	BC	0.517	0	Anodyne	ref	BCAARL	Cc1ncc(COP(=O)([O-])[O-])c(C=O)c1O	world endogenous
O=C(NCCO[N+](=O)[O-])c1cccnc1	ZINC000001533102	19/83/43/182198343	LBHIOVVIQHSOQN-UHFFFAOYSA-N	0	211.177	BC	0.02	0	Anodyne	ref	BCAARN	O=C(NCCO[N+](=O)[O-])c1cccnc1	world
CCCC(CCC)C(=O)NCC(N)=O	ZINC000001540787	70/25/40/342702540	RALGCAOVRLYSMA-UHFFFAOYSA-N	0	200.282	BC	0.804	0	Anodyne	ref	BCAARN	CCCC(CCC)C(=O)NCC(N)=O	in-man
O=C(O)c1ccccc1OP(=O)(O)O	ZINC000001678159	70/85/93/342708593	FFKUDWZICMJVPA-UHFFFAOYSA-N	-2	218.101	BC	0.856	2	Anodyne	low	BCAALL	O=C([O-])c1ccccc1O[P@@](=O)([O-])O	world
O=C(O)c1ccccc1OP(=O)(O)O	ZINC000001678159	70/85/92/342708592	FFKUDWZICMJVPA-UHFFFAOYSA-N	-2	218.101	BC	0.856	2	Anodyne	low	BCAALL	O=C([O-])c1ccccc1O[P@](=O)([O-])O	world
O=C(O)c1ccccc1OP(=O)(O)O	ZINC000001678159	70/85/91/342708591	FFKUDWZICMJVPA-UHFFFAOYSA-N	-3	218.101	BC	0.856	0	Anodyne	ref	BCAARL	O=C([O-])c1ccccc1OP(=O)([O-])[O-]	world
NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000001690424	29/20/36/181292036	UUKWKUSGGZNXGA-UHFFFAOYSA-N	0	211.133	BC	0.602	0	Bother	ref	BCBARN	NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	in-man
COc1nc(C)nc(Cl)c1N=C1NCCN1	ZINC000001854466	39/20/16/175392016	WPNJAUFVNXKLIM-UHFFFAOYSA-N	1	241.682	BC	0.627	1	Mild	mid	BCEAMO	COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1	world
COc1nc(C)nc(Cl)c1N=C1NCCN1	ZINC000001854466	39/20/14/175392014	WPNJAUFVNXKLIM-UHFFFAOYSA-N	0	241.682	BC	0.627	0	Mild	ref	BCEARN	COc1nc(C)nc(Cl)c1NC1=NCCN1	world
Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000002040950	45/86/25/360458625	ZEFNOZRLAWVAQF-UHFFFAOYSA-N	0	225.16	BC	0.91	0	Bother	ref	BCBARN	Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	world endogenous
N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O	ZINC000002384794	71/95/58/342719558	PZZHRSVBHRVIMI-YFKPBYRVSA-N	-1	242.197	BC	0.247	1	Anodyne	mid	BCAAMM	[NH3+][C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)[O-]	in-vitro
N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O	ZINC000002384794	71/95/54/342719554	PZZHRSVBHRVIMI-YFKPBYRVSA-N	-1	242.197	BC	0.247	0	Anodyne	ref	BCAARM	[NH3+][C@@H](CCCCNC(=O)C(F)(F)F)C(=O)[O-]	in-vitro
COc1cc(S(=O)(=O)O)ccc1O	ZINC000002510314	01/27/86/175012786	QDRCGSIKAHSALR-UHFFFAOYSA-N	-1	204.203	BC	0.647	0	Anodyne	ref	BCAARM	COc1cc(S(=O)(=O)[O-])ccc1O	in-man
C[C@](N)(C(=O)O)c1ccc(C(=O)O)cc1	ZINC000002558033	44/34/42/177443442	DNCAZYRLRMTVSF-SNVBAGLBSA-N	-2	209.201	BC	0.643	3	Anodyne	high	BCAAHL	C[C@](N)(C(=O)[O-])c1ccc(C(=O)[O-])cc1	in-vivo
C[C@](N)(C(=O)O)c1ccc(C(=O)O)cc1	ZINC000002558033	44/34/41/177443441	DNCAZYRLRMTVSF-SNVBAGLBSA-N	-1	209.201	BC	0.643	0	Anodyne	ref	BCAARM	C[C@]([NH3+])(C(=O)[O-])c1ccc(C(=O)[O-])cc1	in-vivo
C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1	ZINC000002559035	72/39/40/342723940	DNCAZYRLRMTVSF-JTQLQIEISA-N	-2	209.201	BC	0.643	3	Anodyne	high	BCAAHL	C[C@@](N)(C(=O)[O-])c1ccc(C(=O)[O-])cc1	in-vivo
C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1	ZINC000002559035	72/39/38/342723938	DNCAZYRLRMTVSF-JTQLQIEISA-N	-1	209.201	BC	0.643	0	Anodyne	ref	BCAARM	C[C@@]([NH3+])(C(=O)[O-])c1ccc(C(=O)[O-])cc1	in-vivo
CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	ZINC000003644164	02/34/13/384023413	RDHQFKQIGNGIED-QMMMGPOBSA-O	0	204.246	BC	0.099	0	Bother	ref	BCBARN	CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C	in-man endogenous
CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	ZINC000003644165	02/21/99/384022199	RDHQFKQIGNGIED-MRVPVSSYSA-O	0	204.246	BC	0.099	0	Bother	ref	BCBARN	CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	world endogenous
CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21	ZINC000003861807	50/22/19/346502219	APIXJSLKIYYUKG-UHFFFAOYSA-N	0	222.248	BC	0.079	0	Anodyne	ref	BCAARN	CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21	in-vivo
O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	ZINC000003875368	73/87/04/342738704	NXFQHRVNIOXGAQ-YCRREMRBSA-N	-1	238.159	BC	0.073	3	Mild	high	BCEAHM	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)[N-]1	fda
O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	ZINC000003875368	73/87/03/342738703	NXFQHRVNIOXGAQ-YCRREMRBSA-N	0	238.159	BC	0.073	0	Mild	ref	BCEARN	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	fda
C/C(O)=N/S(=O)(=O)c1ccc(N)cc1	ZINC000005179119	27/76/11/188277611	SKIVFJLNDNKQPD-UHFFFAOYSA-N	-1	214.246	BC	0.934	0	Mild	ref	BCEARM	CC(=O)[N-]S(=O)(=O)c1ccc(N)cc1	fda
COc1ccc(S(N)(=O)=O)cc1C(=O)O	ZINC000005210871	10/73/55/384107355	SQAILWDRVDGLGY-UHFFFAOYSA-N	-1	231.229	BC	0.041	0	Anodyne	ref	BCAARM	COc1ccc(S(N)(=O)=O)cc1C(=O)[O-]	in-vitro
Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12	ZINC000005783214	35/55/24/179355524	HIANJWSAHKJQTH-UHFFFAOYSA-N	0	228.215	BC	0.183	2	Anodyne	low	BCAALN	Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12	world
Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12	ZINC000005783214	35/55/23/179355523	HIANJWSAHKJQTH-UHFFFAOYSA-N	-1	228.215	BC	0.183	1	Anodyne	mid	BCAAMM	Cc1cccn2c(=O)c(-c3nn[n-]n3)cnc12	world
Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12	ZINC000005783214	35/55/19/179355519	HIANJWSAHKJQTH-UHFFFAOYSA-N	0	228.215	BC	0.183	0	Anodyne	ref	BCAARN	Cc1cccn2c(=O)c(-c3nnn[n-]3)cnc12	world
O=S(=O)(O)c1ccccc1OCO	ZINC000006095405	77/35/04/342773504	GUAPLPVVNZYPSJ-UHFFFAOYSA-N	-1	204.203	BC	0.262	0	Anodyne	ref	BCAARM	O=S(=O)([O-])c1ccccc1OCO	in-vitro
N[C@H](CCCCNC(=O)C(F)(F)F)C(=O)O	ZINC000006292525	77/59/27/342775927	PZZHRSVBHRVIMI-RXMQYKEDSA-N	-1	242.197	BC	0.247	1	Anodyne	mid	BCAAMM	[NH3+][C@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)[O-]	 
N[C@H](CCCCNC(=O)C(F)(F)F)C(=O)O	ZINC000006292525	77/59/26/342775926	PZZHRSVBHRVIMI-RXMQYKEDSA-N	0	242.197	BC	0.247	0	Anodyne	ref	BCAARN	[NH3+][C@H](CCCCNC(=O)C(F)(F)F)C(=O)[O-]	 
N=c1nc(N2CCCCC2)cc(N)n1O	ZINC000006507066	31/82/64/132318264	ZIMGGGWCDYVHOY-UHFFFAOYSA-N	0	209.253	BC	0.172	0	Anodyne	ref	BCAARN	N=c1nc(N2CCCCC2)cc(N)n1O	in-vitro
Cc1cc(C(=O)O)sc1[C@@H](N)C(=O)O	ZINC000007992847	18/98/29/384189829	KOMWRBFEDDEWEP-RXMQYKEDSA-N	-2	215.23	BC	0.839	3	Anodyne	high	BCAAHL	Cc1cc(C(=O)[O-])sc1[C@@H](N)C(=O)[O-]	in-vitro
Cc1cc(C(=O)O)sc1[C@@H](N)C(=O)O	ZINC000007992847	18/98/24/384189824	KOMWRBFEDDEWEP-RXMQYKEDSA-N	-1	215.23	BC	0.839	0	Anodyne	ref	BCAARM	Cc1cc(C(=O)[O-])sc1[C@@H]([NH3+])C(=O)[O-]	in-vitro
Nc1ncnc2c1ncn2[C@@H]1CCCO1	ZINC000013704083	36/81/31/384368131	UKHMZCMKHPHFOT-LURJTMIESA-N	0	205.221	BC	0.717	0	Anodyne	ref	BCAARN	Nc1ncnc2c1ncn2[C@@H]1CCCO1	in-vitro
Nc1ncnc2c1ncn2[C@H]1CCCO1	ZINC000013783307	81/11/22/181811122	UKHMZCMKHPHFOT-ZCFIWIBFSA-N	0	205.221	BC	0.717	0	Anodyne	ref	BCAARN	Nc1ncnc2c1ncn2[C@H]1CCCO1	in-vitro
OC[C@@H](O)CN1CCN(c2ccccc2)CC1	ZINC000019594545	32/60/20/132326020	PTVWPYVOOKLBCG-ZDUSSCGKSA-N	0	236.315	BC	0.162	1	Anodyne	mid	BCAAMN	OC[C@@H](O)CN1CCN(c2ccccc2)CC1	world
OC[C@@H](O)CN1CCN(c2ccccc2)CC1	ZINC000019594545	32/60/19/132326019	PTVWPYVOOKLBCG-ZDUSSCGKSA-N	1	236.315	BC	0.162	0	Anodyne	ref	BCAARO	OC[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1	world
OC[C@H](O)CN1CCN(c2ccccc2)CC1	ZINC000019594547	32/58/83/132325883	PTVWPYVOOKLBCG-CYBMUJFWSA-N	0	236.315	BC	0.162	1	Anodyne	mid	BCAAMN	OC[C@H](O)CN1CCN(c2ccccc2)CC1	world
OC[C@H](O)CN1CCN(c2ccccc2)CC1	ZINC000019594547	32/58/82/132325882	PTVWPYVOOKLBCG-CYBMUJFWSA-N	1	236.315	BC	0.162	0	Anodyne	ref	BCAARO	OC[C@H](O)C[NH+]1CCN(c2ccccc2)CC1	world
O=[N+]([O-])c1cncn1CCN1CCOCC1	ZINC000026167988	70/02/86/356700286	MDJFHRLTPRPZLY-UHFFFAOYSA-N	1	226.236	BC	0.123	2	Bother	low	BCBALO	O=[N+]([O-])c1cncn1CC[NH+]1CCOCC1	investigational
O=[N+]([O-])c1cncn1CCN1CCOCC1	ZINC000026167988	70/02/79/356700279	MDJFHRLTPRPZLY-UHFFFAOYSA-N	0	226.236	BC	0.123	0	Bother	ref	BCBARN	O=[N+]([O-])c1cncn1CCN1CCOCC1	investigational
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	ZINC000029747100	00/46/47/385004647	ACSIXWWBWUQEHA-UHFFFAOYSA-N	-4	244.891	BC	0.431	3	Anodyne	high	BCAAHL	O=P([O-])([O-])C(Cl)(Cl)P(=O)([O-])[O-]	world
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	ZINC000029747100	00/46/38/385004638	ACSIXWWBWUQEHA-UHFFFAOYSA-N	-2	244.891	BC	0.431	2	Anodyne	low	BCAALL	O=P([O-])(O)C(Cl)(Cl)[P@@](=O)([O-])O	world
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O	ZINC000029747100	00/46/20/385004620	ACSIXWWBWUQEHA-UHFFFAOYSA-N	-2	244.891	BC	0.431	2	Anodyne	low	BCAALL	O=P([O-])(O)C(Cl)(Cl)[P@](=O)([O-])O	world
c1ccc2c(c1)=NCC=2CC1=c2ccccc2=NC1	ZINC000063151181	55/39/86/385553986	KCMFLFJESHHDDK-UHFFFAOYSA-N	0	246.313	BC	0.345	3	Anodyne	high	BCAAHN	c1ccc2c(c1)=NCC=2CC1=c2ccccc2=NC1	 
c1ccc2c(c1)=NCC=2CC1=c2ccccc2=NC1	ZINC000063151181	55/39/79/385553979	KCMFLFJESHHDDK-UHFFFAOYSA-N	2	246.313	BC	0.345	0	Anodyne	ref	BCAARP	c1ccc2c(c1)=[NH+]CC=2CC1=c2ccccc2=[NH+]C1	 
N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl	ZINC000100032379	20/68/25/181206825	QQHMKNYGKVVGCZ-UHFFFAOYSA-N	1	242.666	BC	0.29	1	Anodyne	mid	BCAAMO	[NH2+]=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl	fda
N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl	ZINC000100032379	20/68/22/181206822	QQHMKNYGKVVGCZ-UHFFFAOYSA-N	0	242.666	BC	0.29	0	Anodyne	ref	BCAARN	[NH2+]=C1CCCN1Cc1[nH]c(=O)[n-]c(=O)c1Cl	fda
O=[N+]([O-])c1cn(CCN2CCOCC2)cn1	ZINC000197378892	52/98/18/385529818	VDZAAIIQCHGJAD-UHFFFAOYSA-N	1	226.236	BC	0.123	2	Bother	low	BCBALO	O=[N+]([O-])c1cn(CC[NH+]2CCOCC2)cn1	 
O=[N+]([O-])c1cn(CCN2CCOCC2)cn1	ZINC000197378892	52/98/12/385529812	VDZAAIIQCHGJAD-UHFFFAOYSA-N	0	226.236	BC	0.123	0	Bother	ref	BCBARN	O=[N+]([O-])c1cn(CCN2CCOCC2)cn1	 
O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1	ZINC000250090469	09/29/87/527092987	PLHJDBGFXBMTGZ-UHFFFAOYSA-N	0	225.16	BC	0.974	0	Mild	ref	BCEBRN	O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1	world
Cc1nn2c([nH]c(=O)c3cccnc32)c1C#N	ZINC000725236960	01/77/03/539017703	FIRSAIIBSBCBTF-UHFFFAOYSA-N	0	225.211	BC	0.751	0	Mild	ref	BCEARN	Cc1nn2c([nH]c(=O)c3cccnc32)c1C#N