c1cc2c(c(N3CCNCC3)c1)OCCO2	ZINC000000001347	31/23/91/132312391	WVLHGCRWEHCIOT-UHFFFAOYSA-N	0	220.272	BC	0.867	3	Anodyne	high	BCAAHN	c1cc2c(c(N3CCNCC3)c1)OCCO2	investigational
c1cc2c(c(N3CCNCC3)c1)OCCO2	ZINC000000001347	31/23/90/132312390	WVLHGCRWEHCIOT-UHFFFAOYSA-N	1	220.272	BC	0.867	0	Anodyne	ref	BCAARO	c1cc2c(c(N3CC[NH2+]CC3)c1)OCCO2	investigational
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
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]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	ZINC000000040150	81/88/27/383818827	FFHPXOJTVQDVMO-DSYKOEDSSA-N	0	235.247	BC	0.077	0	Anodyne	ref	BCAARN	C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	in-vitro
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
O=c1[nH]cc(/C=C/Br)c(=O)[nH]1	ZINC000000057050	67/19/69/342671969	BLXGZIDBSXVMLU-OWOJBTEDSA-N	-1	217.022	BC	0.429	3	Anodyne	high	BCAAHM	O=c1[n-]c(=O)c(C=CBr)c[nH]1	in-vitro
O=c1[nH]cc(/C=C/Br)c(=O)[nH]1	ZINC000000057050	67/19/68/342671968	BLXGZIDBSXVMLU-OWOJBTEDSA-N	0	217.022	BC	0.429	0	Anodyne	ref	BCAARN	O=c1[nH]cc(C=CBr)c(=O)[nH]1	in-vitro
CCCC(=O)CC(=O)N[C@H]1CCOC1=O	ZINC000000057382	45/20/48/188452048	YRYOXRMDHALAFL-QMMMGPOBSA-N	0	213.233	BC	0.177	0	Anodyne	ref	BCAARN	CCCC(=O)CC(=O)N[C@H]1CCOC1=O	in-vitro
O=C1c2ccccc2-c2nn3nnnc3nc21	ZINC000000074890	87/32/85/383873285	SSNMLKNJEUSPDY-UHFFFAOYSA-N	0	224.183	BC	0.126	0	Anodyne	ref	BCAARN	O=C1c2ccccc2-c2nn3nnnc3nc21	in-vitro
COc1cc(C[C@H](N)C(=O)O)ccc1O	ZINC000000085742	67/38/93/342673893	PFDUUKDQEHURQC-ZETCQYMHSA-N	0	211.217	BC	0.355	0	Anodyne	ref	BCAARN	COc1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O	world endogenous
O=C(ON1C(=O)CCC1=O)c1ccccc1	ZINC000000114139	60/62/04/182606204	BVUOEDOMUOJKOY-UHFFFAOYSA-N	0	219.196	BC	0.907	0	Mild	ref	BCEARN	O=C(ON1C(=O)CCC1=O)c1ccccc1	in-vitro
NC(=O)CN1C[C@@H](c2ccccc2)CC1=O	ZINC000000276737	23/23/81/181232381	LYONXVJRBWWGQO-JTQLQIEISA-N	0	218.256	BC	0.488	0	Anodyne	ref	BCAARN	NC(=O)CN1C[C@@H](c2ccccc2)CC1=O	in-vitro
NC(=O)CN1C[C@H](c2ccccc2)CC1=O	ZINC000000276738	23/29/71/181232971	LYONXVJRBWWGQO-SNVBAGLBSA-N	0	218.256	BC	0.488	0	Anodyne	ref	BCAARN	NC(=O)CN1C[C@H](c2ccccc2)CC1=O	in-vitro
O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1	ZINC000000391981	08/85/97/358088597	QMKYBPDZANOJGF-UHFFFAOYSA-N	-3	210.141	BC	0.781	0	Anodyne	ref	BCAARL	O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1	in-vivo
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
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
CCCC[S@](=N)(=O)CC[C@H](N)C(=O)O	ZINC000001529986	01/60/37/169016037	KJQFBVYMGADDTQ-WJWGPLDTSA-N	0	222.31	BC	0.635	0	Anodyne	ref	BCAARN	CCCC[S@](=N)(=O)CC[C@H]([NH3+])C(=O)[O-]	investigational
C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O	ZINC000001530224	90/20/46/383902046	SSISHJJTAXXQAX-ZETCQYMHSA-O	0	230.313	BC	0.4	0	Mild	ref	BCEARN	C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-]	in-man metabolite
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
O=[N+]([O-])C1(Br)COCOC1	ZINC000002011293	72/22/97/359722297	XVBRCOKDZVQYAY-UHFFFAOYSA-N	0	211.999	BC	0.359	0	Bother	ref	BCBARN	O=[N+]([O-])C1(Br)COCOC1	in-vitro
O=[S@](c1ccccc1)c1ccc2nnnn2n1	ZINC000002539024	72/33/60/342723360	JFSXSNSCPNFCDM-KRWDZBQOSA-N	0	245.267	BC	0.686	0	Anodyne	ref	BCAARN	O=[S@](c1ccccc1)c1ccc2nnnn2n1	in-vitro
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
O=c1ccc2ccc(OS(=O)(=O)O)cc2o1	ZINC000002583352	00/08/02/183000802	LJOOSFYJELZGMR-UHFFFAOYSA-N	-1	242.208	BC	0.975	0	Anodyne	ref	BCAARM	O=c1ccc2ccc(OS(=O)(=O)[O-])cc2o1	in-vitro
O=C1c2ccccc2-c2nc3nnnn3nc21	ZINC000003212721	84/49/37/182844937	DPANHMGWPXVBQI-UHFFFAOYSA-N	0	224.183	BC	0.126	0	Anodyne	ref	BCAARN	O=C1c2ccccc2-c2nc3nnnn3nc21	in-vitro
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(=O)N[C@H](C(=O)O)C(C)(C)SN=O	ZINC000003793144	02/46/63/384024663	ZIIQCSMRQKCOCT-RXMQYKEDSA-N	-1	220.25	BC	0.769	0	Anodyne	ref	BCAARM	CC(=O)N[C@H](C(=O)[O-])C(C)(C)SN=O	in-vitro
O=S1(=O)N[C@H]2CCCN2c2ccccc21	ZINC000003827020	73/79/59/342737959	MNTIJYGEITVWHU-SNVBAGLBSA-N	0	224.285	BC	0.905	0	Anodyne	ref	BCAARN	O=S1(=O)N[C@H]2CCCN2c2ccccc21	investigational
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=C(/C=C/c1cccc(C(=O)NO)c1)NO	ZINC000003871912	83/84/52/181838452	OYKBQNOPCSXWBL-SNAWJCMRSA-N	0	222.2	BC	0.324	0	Mild	ref	BCEARN	O=C(/C=C/c1cccc(C(=O)NO)c1)NO	in-vitro
O=C(CCCCCCC(=O)NO)NO	ZINC000003873635	36/46/39/363364639	IDQPVOFTURLJPT-UHFFFAOYSA-N	0	204.226	BC	0.338	0	Mild	ref	BCEARN	O=C(CCCCCCC(=O)NO)NO	in-vivo
CNCCCCCCN(C)N(O)N=O	ZINC000003874505	34/51/55/173345155	DLBKWJOHNPIHQO-UHFFFAOYSA-N	1	204.274	BC	0.986	0	Anodyne	ref	BCAARO	C[NH2+]CCCCCCN(C)N(O)N=O	in-vitro
CC(=O)N[C@@H](C(=O)O)C(C)(C)SN=O	ZINC000003874972	27/59/00/188275900	ZIIQCSMRQKCOCT-YFKPBYRVSA-N	-1	220.25	BC	0.769	0	Anodyne	ref	BCAARM	CC(=O)N[C@@H](C(=O)[O-])C(C)(C)SN=O	in-vitro
CC[C@H](C)[C@H](N)C(=O)N1CCSC1	ZINC000003931585	39/41/30/171394130	WCRLBFHWFPELKW-YUMQZZPRSA-N	0	202.323	BC	0.893	3	Anodyne	high	BCAAHN	CC[C@H](C)[C@H](N)C(=O)N1CCSC1	investigational
CC[C@H](C)[C@H](N)C(=O)N1CCSC1	ZINC000003931585	39/41/29/171394129	WCRLBFHWFPELKW-YUMQZZPRSA-N	1	202.323	BC	0.893	0	Anodyne	ref	BCAARO	CC[C@H](C)[C@H]([NH3+])C(=O)N1CCSC1	investigational
C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	ZINC000003995575	36/28/82/187362882	VLSMHEGGTFMBBZ-OOZYFLPDSA-N	-1	213.233	BC	0.326	0	Mild	ref	BCEARM	C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	in-man biogenic
C/C(=C\CNc1ncnc2[nH]cnc12)CO	ZINC000004492895	06/34/32/384063432	UZKQTCBAMSWPJD-FARCUNLSSA-N	0	219.248	BC	0.703	1	Anodyne	mid	BCAAMN	CC(=CCNc1ncnc2[nH]cnc12)CO	in-man endogenous
C/C(=C\CNc1ncnc2[nH]cnc12)CO	ZINC000004492895	06/34/19/384063419	UZKQTCBAMSWPJD-FARCUNLSSA-N	0	219.248	BC	0.703	0	Anodyne	ref	BCAARN	CC(=CCNc1ncnc2nc[nH]c12)CO	in-man endogenous
C=CCSC[C@H](NC(C)=O)C(=O)O	ZINC000005167324	22/56/46/188225646	LKRAEHUDIUJBSF-ZETCQYMHSA-N	-1	203.263	BC	0.495	0	Mild	ref	BCEARM	C=CCSC[C@H](NC(C)=O)C(=O)[O-]	in-vitro
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
CC(C)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	ZINC000005359087	76/25/50/342762550	LRCNOZRCYBNMEP-SECBINFHSA-O	0	232.3	BC	0.735	0	Bother	ref	BCBARN	CC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	in-man endogenous
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
CS(=O)(=O)c1ccc([C@@H](O)[C@H](N)CF)cc1	ZINC000006019601	14/34/75/384143475	XLSYLQDVLAXIKK-NXEZZACHSA-N	0	247.291	BC	0.42	1	Anodyne	mid	BCAAMN	CS(=O)(=O)c1ccc([C@@H](O)[C@H](N)CF)cc1	in-vitro
CS(=O)(=O)c1ccc([C@@H](O)[C@H](N)CF)cc1	ZINC000006019601	14/34/65/384143465	XLSYLQDVLAXIKK-NXEZZACHSA-N	1	247.291	BC	0.42	0	Anodyne	ref	BCAARO	CS(=O)(=O)c1ccc([C@@H](O)[C@H]([NH3+])CF)cc1	in-vitro
N[C@@H]1CCCC[C@@H]1NC(=O)P(=O)(O)O	ZINC000006716799	78/14/08/342781408	XHCXISPZIHYKQD-RITPCOANSA-N	-1	222.181	BC	0.144	0	Anodyne	ref	BCABRM	[NH3+][C@@H]1CCCC[C@@H]1NC(=O)P(=O)([O-])[O-]	in-vitro
CC(=O)NS(=O)(=O)c1ccccc1C(=O)O	ZINC000006745052	70/94/55/360709455	ADVANFQVCYCSNR-UHFFFAOYSA-N	-2	243.24	BC	0.21	0	Anodyne	ref	BCAARL	CC(=O)[N-]S(=O)(=O)c1ccccc1C(=O)[O-]	in-vitro
N#Cc1cc2[nH]c(=O)c(O)nc2cc1[N+](=O)[O-]	ZINC000008662575	09/29/21/181092921	RPXVIAFEQBNEAX-UHFFFAOYSA-N	0	232.155	BC	0.409	0	Mild	ref	BCEARN	N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]	in-vitro
CCCC[S@@](=N)(=O)CC[C@H](N)C(=O)O	ZINC000012405097	01/59/81/169015981	KJQFBVYMGADDTQ-JKYUHCHBSA-N	0	222.31	BC	0.635	0	Anodyne	ref	BCAARN	CCCC[S@@](=N)(=O)CC[C@H]([NH3+])C(=O)[O-]	investigational
Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C	ZINC000012446789	30/39/85/178303985	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	-1	242.238	BC	0.776	3	Bother	high	BCBAHM	Cc1cc2nc3[nH]c(=O)[n-]c(=O)c3nc2cc1C	biogenic in-vivo
Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C	ZINC000012446789	30/39/84/178303984	ZJTJUVIJVLLGSP-UHFFFAOYSA-N	0	242.238	BC	0.776	0	Bother	ref	BCBARN	Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C	biogenic in-vivo
N=C1N[C@@H]2[C@H](CCCCC(=O)O)SC[C@@H]2N1	ZINC000012503488	20/71/88/181207188	WWVANQJRLPIHNS-ZKWXMUAHSA-N	0	243.332	BC	0.612	0	Anodyne	ref	BCAARN	NC1=[NH+][C@H]2CS[C@@H](CCCCC(=O)[O-])[C@H]2N1	in-vivo
CCCC(=N)NCCC[C@H](N)C(=O)O	ZINC000012503853	53/14/88/168531488	KRILJVOCVSUPMA-ZETCQYMHSA-N	1	201.27	BC	0.545	0	Anodyne	ref	BCABRO	CCCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]	in-vivo
O=C(O)C(Cc1ncccn1)Cc1ncccn1	ZINC000012954349	86/18/48/342861848	MXSGIVAJXIIMDJ-UHFFFAOYSA-N	-1	244.254	BC	0.753	0	Anodyne	ref	BCAARM	O=C([O-])C(Cc1ncccn1)Cc1ncccn1	in-vitro
C[C@@]1(C(=O)O)[C@H]2CC[C@H](O2)[C@]1(C)C(=O)O	ZINC000013783286	52/81/15/176528115	NMTNUQBORQILRK-XCVPVQRUSA-N	-2	214.217	BC	0.729	0	Anodyne	ref	BCAARL	C[C@@]1(C(=O)[O-])[C@H]2CC[C@H](O2)[C@]1(C)C(=O)[O-]	in-vitro
O=[S@@](c1ccccc1)c1ccc2nnnn2n1	ZINC000016082675	96/46/08/182964608	JFSXSNSCPNFCDM-QGZVFWFLSA-N	0	245.267	BC	0.686	0	Anodyne	ref	BCAARN	O=[S@@](c1ccccc1)c1ccc2nnnn2n1	in-vitro
N=C1N=C(O)/C(=C2\CCNC(=O)c3[nH]ccc32)N1	ZINC000017836932	20/65/17/181206517	JYRJOQGKGMHTOO-VURMDHGXSA-N	0	245.242	BC	0.354	0	Anodyne	ref	BCAARN	N=C1NC(=O)C(=C2CCNC(=O)c3[nH]ccc32)N1	in-vivo
c1cc2c(cc1CN1CCNCC1)OCO2	ZINC000019230135	36/79/99/183367999	NBOOZXVYXHATOW-UHFFFAOYSA-N	1	220.272	BC	0.82	0	Anodyne	ref	BCAARO	c1cc2c(cc1CN1CC[NH2+]CC1)OCO2	in-vitro
COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	ZINC000019861870	96/83/22/359968322	XBBDACCLCFWBSI-ZETCQYMHSA-N	1	211.217	BC	0.141	1	Clean	mid	BCCAMO	COC(=O)[C@@H]([NH3+])Cc1ccc(O)c(O)c1	in-man
COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	ZINC000019861870	96/83/08/359968308	XBBDACCLCFWBSI-ZETCQYMHSA-N	0	211.217	BC	0.141	0	Clean	ref	BCCARN	COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	in-man
OC[C@@H](O)/C=C/c1cnc2ccccc2n1	ZINC000022066249	11/06/35/183110635	VMLSCIVPFGAFEP-PORFMDCZSA-N	0	216.24	BC	0.996	0	Anodyne	ref	BCAARN	OC[C@@H](O)/C=C/c1cnc2ccccc2n1	in-vitro
CCCCNC(=N)NCCC[C@H](N)C(=O)O	ZINC000027644247	12/98/08/386129808	YITCPSLTHIGDAI-QMMMGPOBSA-N	1	230.312	BC	0.093	0	Anodyne	ref	BCABRO	CCCCNC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]	in-vitro
CCC/C(N)=N/CCC[C@H](N)C(=O)OCl	ZINC000027647290	42/66/29/168426629	HICULVOPJMRQHX-ZETCQYMHSA-N	2	235.715	BC	0.948	1	Mild	mid	BCEAMP	CCCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OCl	in-vitro
CCC/C(N)=N/CCC[C@H](N)C(=O)OCl	ZINC000027647290	42/66/26/168426626	HICULVOPJMRQHX-ZETCQYMHSA-N	1	235.715	BC	0.948	0	Mild	ref	BCEARO	CCCC(=[NH2+])NCCC[C@H](N)C(=O)OCl	in-vitro
N[C@H]1CCCC[C@H]1NC(=O)P(=O)(O)O	ZINC000029134634	71/75/53/371717553	XHCXISPZIHYKQD-NTSWFWBYSA-N	-1	222.181	BC	0.144	0	Anodyne	ref	BCAARM	[NH3+][C@H]1CCCC[C@H]1NC(=O)P(=O)([O-])[O-]	in-vivo
N[C@@H]1CCCC[C@H]1NC(=O)P(=O)(O)O	ZINC000029134636	13/64/12/343136412	XHCXISPZIHYKQD-PHDIDXHHSA-N	-1	222.181	BC	0.144	0	Anodyne	ref	BCABRM	[NH3+][C@@H]1CCCC[C@H]1NC(=O)P(=O)([O-])[O-]	in-vitro
CCOC(OCC)[P@](=O)(O)CCCN	ZINC000029330911	31/69/44/170316944	QIIVUOWTHWIXFO-UHFFFAOYSA-N	0	225.225	BC	0.962	1	Anodyne	mid	BCAAMN	CCOC(OCC)[P@](=O)([O-])CCC[NH3+]	in-vitro
CCOC(OCC)[P@](=O)(O)CCCN	ZINC000029330911	31/69/41/170316941	QIIVUOWTHWIXFO-UHFFFAOYSA-N	0	225.225	BC	0.962	0	Anodyne	ref	BCAARN	CCOC(OCC)[P@@](=O)([O-])CCC[NH3+]	in-vitro
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
N[C@H]1CCCC[C@@H]1NC(=O)P(=O)(O)O	ZINC000034485209	27/25/74/343272574	XHCXISPZIHYKQD-WDSKDSINSA-N	-1	222.181	BC	0.144	0	Anodyne	ref	BCABRM	[NH3+][C@H]1CCCC[C@@H]1NC(=O)P(=O)([O-])[O-]	in-vitro
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O	ZINC000034800261	28/79/16/351287916	FBTSQILOGYXGMD-LURJTMIESA-N	0	226.188	BC	0.255	2	Bother	low	BCBALN	[NH3+][C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)[O-]	in-man endogenous
N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O	ZINC000034800261	28/79/11/351287911	FBTSQILOGYXGMD-LURJTMIESA-N	-1	226.188	BC	0.255	0	Bother	ref	BCBARM	[NH3+][C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	in-man endogenous
CCCCC[C@H](O)CC(=O)N[C@H]1CCOC1=O	ZINC000035874825	74/55/21/168745521	XCZVBYOXRSFQBH-UWVGGRQHSA-N	0	243.303	BC	0.749	0	Anodyne	ref	BCAARN	CCCCC[C@H](O)CC(=O)N[C@H]1CCOC1=O	in-vitro
CCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O	ZINC000035874826	30/52/72/343305272	XCZVBYOXRSFQBH-ZJUUUORDSA-N	0	243.303	BC	0.749	0	Anodyne	ref	BCAARN	CCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O	in-vitro
[N-]=[N+]=NCCCNC(=O)C1CC(=O)CC(=O)C1	ZINC000040834007	26/44/13/187264413	ZMZUOTZOCOMDDO-UHFFFAOYSA-N	-1	238.247	BC	0.741	3	Clean	high	BCCAHM	[N-]=[N+]=NCCCNC(=O)C1CC(=O)C=C([O-])C1	in-vitro
[N-]=[N+]=NCCCNC(=O)C1CC(=O)CC(=O)C1	ZINC000040834007	26/44/11/187264411	ZMZUOTZOCOMDDO-UHFFFAOYSA-N	0	238.247	BC	0.741	0	Clean	ref	BCCARN	[N-]=[N+]=NCCCNC(=O)C1CC(=O)CC(=O)C1	in-vitro
O=C(Cc1ccccc1)N[C@H]1CCOC1=O	ZINC000040897549	04/38/90/182043890	YJTHUPUWKQRCLF-JTQLQIEISA-N	0	219.24	BC	0.661	0	Anodyne	ref	BCAARN	O=C(Cc1ccccc1)N[C@H]1CCOC1=O	in-vitro
CC/C(=C\C(=N/O)C(N)=O)[C@@H](C)[N+](=O)[O-]	ZINC000055646885	89/09/60/384890960	MZAGXDHQGXUDDX-LNTBPZHYSA-N	-1	215.209	BC	0.304	1	Mild	mid	BCEAMM	CC/C(=C\C(=N/[O-])C(N)=O)[C@@H](C)[N+](=O)[O-]	in-vitro
CC/C(=C\C(=N/O)C(N)=O)[C@@H](C)[N+](=O)[O-]	ZINC000055646885	89/09/28/384890928	MZAGXDHQGXUDDX-LNTBPZHYSA-N	0	215.209	BC	0.304	0	Mild	ref	BCEARN	CC/C(=C\C(=N/O)C(N)=O)[C@@H](C)[N+](=O)[O-]	in-vitro
C/C=C/CC(=N)NCCC[C@H](N)C(=O)O	ZINC000100017163	81/93/46/386819346	JUSNBVJTFYDFKR-SGJFDWMWSA-N	1	213.281	BC	0.712	0	Anodyne	ref	BCAARO	C/C=C/CC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]	in-vivo
O=c1c2ccccc2nc2n1CC[C@@H]2O	ZINC000100064968	98/87/23/182988723	SDIVYZXRQHWCKF-VIFPVBQESA-N	0	202.213	BC	0.834	0	Anodyne	ref	BCAARN	O=c1c2ccccc2nc2n1CC[C@@H]2O	in-vitro biogenic