CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	ZINC000000154679	92/46/12/187924612	RJNKBEQRBIJDNM-JTQLQIEISA-N	0	222.244	BB	-0.075	0	Anodyne	ref	BBAARN	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O	in-vitro biogenic
NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	ZINC000000399516	27/74/42/181277442	NGEWHDOZPGSSLG-VIFPVBQESA-N	0	238.243	BB	-0.241	0	Anodyne	ref	BBAARN	NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	 
CC(=O)SCC(=O)ON1C(=O)CCC1=O	ZINC000000402703	68/66/88/342686688	FLCQLSRLQIPNLM-UHFFFAOYSA-N	0	231.229	BB	-0.127	0	Mild	ref	BBEARN	CC(=O)SCC(=O)ON1C(=O)CCC1=O	in-vitro
Cc1nc(N)n(N)c(=O)c1Br	ZINC000000967411	69/49/76/342694976	JPOGVWCIWYTWAR-UHFFFAOYSA-N	0	219.042	BB	-0.39	0	Anodyne	ref	BBAARN	Cc1nc(N)n(N)c(=O)c1Br	 
CCOC(=O)[C@@H](N)CCCNC(=N)N	ZINC000001529192	25/25/25/170252525	AKGWUHIOEVNNPC-LURJTMIESA-N	2	202.258	BB	-0.86	1	Anodyne	mid	BBAAMP	CCOC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]	in-vitro
CCOC(=O)[C@@H](N)CCCNC(=N)N	ZINC000001529192	25/25/24/170252524	AKGWUHIOEVNNPC-LURJTMIESA-N	1	202.258	BB	-0.86	0	Anodyne	ref	BBAARO	CCOC(=O)[C@@H](N)CCCNC(N)=[NH2+]	in-vitro
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)O	ZINC000001529193	66/61/63/166666163	FYYSQDHBALBGHX-YFKPBYRVSA-N	-1	232.236	BB	-0.16	0	Anodyne	ref	BBAARM	CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	in-vitro
N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O	ZINC000001529198	41/11/45/574411145	LEVWYRKDKASIDU-ZXZARUISSA-N	0	240.306	BB	-0.808	0	Reactive	ref	BBGARN	[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	in-vitro endogenous
N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	ZINC000001532673	68/02/14/571680214	LEVWYRKDKASIDU-IMJSIDKUSA-N	0	240.306	BB	-0.808	0	Reactive	ref	BBGARN	[NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	world endogenous
NCCCNCCCCNCCCN	ZINC000001532734	38/25/33/181382533	PFNFFQXMRSDOHW-UHFFFAOYSA-N	4	202.346	BB	-0.357	0	Anodyne	ref	BBAARP	[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+]	world endogenous
CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O	ZINC000001541833	90/29/94/383902994	RDIKFPRVLJLMER-BQBZGAKWSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O	ZINC000001541833	90/29/86/383902986	RDIKFPRVLJLMER-BQBZGAKWSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC(C)C[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	in-man endogenous
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	ZINC000001569529	35/42/59/181354259	JBCLFWXMTIKCCB-VIFPVBQESA-N	-1	222.244	BB	-0.243	3	Anodyne	high	BBAAHM	NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	ZINC000001569529	35/42/57/181354257	JBCLFWXMTIKCCB-VIFPVBQESA-N	0	222.244	BB	-0.243	0	Anodyne	ref	BBAARN	[NH3+]CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O	ZINC000001569727	70/34/62/342703462	HSQGMTRYSIHDAC-BQBZGAKWSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O	ZINC000001569727	70/34/61/342703461	HSQGMTRYSIHDAC-BQBZGAKWSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC(C)C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](N)C(=O)N[C@@H](C)C(=O)O	ZINC000001569728	27/40/15/188274015	HSQGMTRYSIHDAC-NKWVEPMBSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC(C)C[C@@H](N)C(=O)N[C@@H](C)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](N)C(=O)N[C@@H](C)C(=O)O	ZINC000001569728	27/40/12/188274012	HSQGMTRYSIHDAC-NKWVEPMBSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](N)C(=O)N[C@H](C)C(=O)O	ZINC000001569729	70/34/06/342703406	HSQGMTRYSIHDAC-RQJHMYQMSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC(C)C[C@H](N)C(=O)N[C@H](C)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](N)C(=O)N[C@H](C)C(=O)O	ZINC000001569729	70/34/05/342703405	HSQGMTRYSIHDAC-RQJHMYQMSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC(C)C[C@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](N)C(=O)N[C@H](C)C(=O)O	ZINC000001569730	27/45/67/188274567	HSQGMTRYSIHDAC-RNFRBKRXSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC(C)C[C@@H](N)C(=O)N[C@H](C)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](N)C(=O)N[C@H](C)C(=O)O	ZINC000001569730	27/45/65/188274565	HSQGMTRYSIHDAC-RNFRBKRXSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC(C)C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]	in-man endogenous
N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	ZINC000001569733	55/74/62/181557462	GLUBLISJVJFHQS-VIFPVBQESA-N	-1	222.244	BB	-0.243	3	Anodyne	high	BBAAHM	N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	in-man endogenous
N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	ZINC000001569733	55/74/59/181557459	GLUBLISJVJFHQS-VIFPVBQESA-N	0	222.244	BB	-0.243	0	Anodyne	ref	BBAARN	[NH3+][C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	in-man endogenous
CC(C)[C@H](NC(=O)[C@H]1CCCN1)C(=O)O	ZINC000001572028	15/96/93/188159693	AWJGUZSYVIVZGP-SFYZADRCSA-N	0	214.265	BB	-0.036	0	Anodyne	ref	BBABRN	CC(C)[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-]	in-man endogenous
CC(C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O	ZINC000001572030	70/37/46/342703746	AWJGUZSYVIVZGP-YUMQZZPRSA-N	0	214.265	BB	-0.036	0	Anodyne	ref	BBAARN	CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]	in-man endogenous
CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000001575515	77/01/20/397770120	ZSOICJZJSRWNHX-FSDSQADBSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBABHM	CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)N)C(=O)[O-]	in-man endogenous
CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000001575515	77/01/15/397770115	ZSOICJZJSRWNHX-FSDSQADBSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBABRN	CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	in-man endogenous
CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000001575516	70/37/16/342703716	RDIKFPRVLJLMER-RQJHMYQMSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)[O-]	in-man endogenous
CC(C)C[C@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000001575516	70/37/15/342703715	RDIKFPRVLJLMER-RQJHMYQMSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC(C)C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000001575517	70/37/04/342703704	RDIKFPRVLJLMER-RNFRBKRXSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC(C)C[C@@H](NC(=O)[C@@H](C)N)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000001575517	70/37/03/342703703	RDIKFPRVLJLMER-RNFRBKRXSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC(C)C[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](NC(=O)[C@H](C)N)C(=O)O	ZINC000001575518	27/41/39/188274139	RDIKFPRVLJLMER-NKWVEPMBSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC(C)C[C@@H](NC(=O)[C@H](C)N)C(=O)[O-]	in-man endogenous
CC(C)C[C@@H](NC(=O)[C@H](C)N)C(=O)O	ZINC000001575518	27/41/36/188274136	RDIKFPRVLJLMER-NKWVEPMBSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC(C)C[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	in-man endogenous
CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	ZINC000001576296	70/36/85/342703685	SITLTJHOQZFJGG-XPUUQOCRSA-N	-2	246.263	BB	-0.596	3	Anodyne	high	BBAAHL	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	in-man endogenous
CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)O	ZINC000001576296	70/36/84/342703684	SITLTJHOQZFJGG-XPUUQOCRSA-N	-1	246.263	BB	-0.596	0	Anodyne	ref	BBAARM	CC(C)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	in-man endogenous
CC(C)(C)OC(=O)NCC(=O)NCC(=O)O	ZINC000001576322	70/41/31/342704131	HWBAHOVOSOAFLE-UHFFFAOYSA-N	-1	232.236	BB	-0.288	0	Anodyne	ref	BBAARM	CC(C)(C)OC(=O)NCC(=O)NCC(=O)[O-]	 
CSCC[C@H](N)C(=O)NCC(=O)O	ZINC000001593212	70/47/60/342704760	QXOHLNCNYLGICT-YFKPBYRVSA-N	-1	206.267	BB	-0.732	3	Anodyne	high	BBAAHM	CSCC[C@H](N)C(=O)NCC(=O)[O-]	in-man endogenous
CSCC[C@H](N)C(=O)NCC(=O)O	ZINC000001593212	70/47/59/342704759	QXOHLNCNYLGICT-YFKPBYRVSA-N	0	206.267	BB	-0.732	0	Anodyne	ref	BBAARN	CSCC[C@H]([NH3+])C(=O)NCC(=O)[O-]	in-man endogenous
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O	ZINC000001640082	66/58/57/166665857	FHOAKXBXYSJBGX-YFKPBYRVSA-N	-1	205.21	BB	-0.043	0	Anodyne	ref	BBAARM	CC(C)(C)OC(=O)N[C@@H](CO)C(=O)[O-]	 
CCOC(=O)C(CO)(CO)C(=O)OCC	ZINC000001755196	18/80/96/170188096	WIOHBOKEUIHYIC-UHFFFAOYSA-N	0	220.221	BB	-0.916	0	Anodyne	ref	BBAARN	CCOC(=O)C(CO)(CO)C(=O)OCC	 
CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)O	ZINC000001873108	48/87/00/526488700	FYYSQDHBALBGHX-RXMQYKEDSA-N	-1	232.236	BB	-0.16	0	Anodyne	ref	BBAARM	CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)[O-]	 
O=S(=O)(O)CCCN1CCOCC1	ZINC000002004377	71/40/66/342714066	DVLFYONBTKHTER-UHFFFAOYSA-N	0	209.267	BB	-0.403	1	Anodyne	mid	BBAAMN	O=S(=O)([O-])CCC[NH+]1CCOCC1	in-vivo
O=S(=O)(O)CCCN1CCOCC1	ZINC000002004377	71/40/64/342714064	DVLFYONBTKHTER-UHFFFAOYSA-N	-1	209.267	BB	-0.403	0	Anodyne	ref	BBAARM	O=S(=O)([O-])CCCN1CCOCC1	in-vivo
COC(=O)[C@H](CCCCN)NC(C)=O	ZINC000002242724	79/47/87/173794787	HHOLXTXLQMKUGJ-QMMMGPOBSA-N	1	202.254	BB	-0.207	0	Anodyne	ref	BBAARO	COC(=O)[C@H](CCCC[NH3+])NC(C)=O	in-vitro
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)O	ZINC000002384798	39/54/95/171395495	RCFDOSNHHZGBOY-ACZMJKKPSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)[O-]	in-man endogenous
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)O	ZINC000002384798	39/54/94/171395494	RCFDOSNHHZGBOY-ACZMJKKPSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]	in-man endogenous
CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	ZINC000002384834	96/17/29/383961729	OBTCMSPFOITUIJ-FSPLSTOPSA-N	-2	232.236	BB	-0.986	3	Anodyne	high	BBAAHL	CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	in-man endogenous
CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	ZINC000002384834	96/17/26/383961726	OBTCMSPFOITUIJ-FSPLSTOPSA-N	-2	232.236	BB	-0.986	0	Anodyne	ref	BBAARL	CC(C)[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	in-man endogenous
CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	ZINC000002384843	96/16/26/383961626	UPJONISHZRADBH-XPUUQOCRSA-N	-2	246.263	BB	-0.596	3	Anodyne	high	BBAAHL	CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	in-man endogenous
CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	ZINC000002384843	96/16/20/383961620	UPJONISHZRADBH-XPUUQOCRSA-N	-2	246.263	BB	-0.596	0	Anodyne	ref	BBAARL	CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	in-man endogenous
COC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C	ZINC000002386642	44/71/99/370447199	HFERNNXIGSVLPO-BQBZGAKWSA-N	0	202.254	BB	-0.353	3	Anodyne	high	BBABHN	COC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C	 
COC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C	ZINC000002386642	44/71/92/370447192	HFERNNXIGSVLPO-BQBZGAKWSA-N	1	202.254	BB	-0.353	0	Anodyne	ref	BBABRO	COC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C	 
CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O	ZINC000002390948	96/14/30/383961430	QXMNNNAFUOZTQZ-QMMMGPOBSA-N	-1	230.264	BB	-0.262	0	Anodyne	ref	BBAARM	CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[O-]	 
C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O	ZINC000002522662	72/25/13/342722513	QXRNAOYBCYVZCD-BQBZGAKWSA-N	0	217.269	BB	-0.968	3	Anodyne	high	BBAAHN	C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	in-man endogenous
C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O	ZINC000002522662	72/25/12/342722512	QXRNAOYBCYVZCD-BQBZGAKWSA-N	1	217.269	BB	-0.968	0	Anodyne	ref	BBAARO	C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	in-man endogenous
CC[C@@H](C)[C@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000002545171	51/04/22/346510422	ZSOICJZJSRWNHX-QYNIQEEDSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBABHM	CC[C@@H](C)[C@H](NC(=O)[C@@H](C)N)C(=O)[O-]	in-man endogenous
CC[C@@H](C)[C@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000002545171	51/04/14/346510414	ZSOICJZJSRWNHX-QYNIQEEDSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBABRN	CC[C@@H](C)[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	in-man endogenous
CC(C)[C@@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	ZINC000002560987	97/59/86/383975986	OBTCMSPFOITUIJ-CAHLUQPWSA-N	-2	232.236	BB	-0.986	3	Anodyne	high	BBABHL	CC(C)[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	in-man endogenous
CC(C)[C@@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	ZINC000002560987	97/59/80/383975980	OBTCMSPFOITUIJ-CAHLUQPWSA-N	-1	232.236	BB	-0.986	0	Anodyne	ref	BBABRM	CC(C)[C@@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	in-man endogenous
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O	ZINC000002575475	72/53/42/342725342	HPYDSVWYXXKHRD-VIFPVBQESA-N	-1	238.243	BB	-0.537	3	Anodyne	high	BBAAHM	N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]	in-man endogenous
N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O	ZINC000002575475	72/53/41/342725341	HPYDSVWYXXKHRD-VIFPVBQESA-N	0	238.243	BB	-0.537	0	Anodyne	ref	BBAARN	[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-]	in-man endogenous
C[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)O	ZINC000003014479	72/97/73/342729773	QXRNAOYBCYVZCD-RQJHMYQMSA-N	0	217.269	BB	-0.968	3	Anodyne	high	BBAAHN	C[C@@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	in-man endogenous
C[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)O	ZINC000003014479	72/97/72/342729772	QXRNAOYBCYVZCD-RQJHMYQMSA-N	1	217.269	BB	-0.968	0	Anodyne	ref	BBAARO	C[C@@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	in-man endogenous
C[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)O	ZINC000003014483	72/98/00/342729800	QXRNAOYBCYVZCD-RNFRBKRXSA-N	0	217.269	BB	-0.968	3	Anodyne	high	BBAAHN	C[C@@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	in-man endogenous
C[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)O	ZINC000003014483	72/97/98/342729798	QXRNAOYBCYVZCD-RNFRBKRXSA-N	1	217.269	BB	-0.968	0	Anodyne	ref	BBAARO	C[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	in-man endogenous
CC(C)(C)OC(=O)N[C@H](CO)C(=O)O	ZINC000003123571	99/87/21/383998721	FHOAKXBXYSJBGX-RXMQYKEDSA-N	-1	205.21	BB	-0.043	0	Anodyne	ref	BBAARM	CC(C)(C)OC(=O)N[C@H](CO)C(=O)[O-]	 
NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	ZINC000004081371	35/45/98/181354598	JBCLFWXMTIKCCB-SECBINFHSA-N	-1	222.244	BB	-0.243	3	Anodyne	high	BBAAHM	NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	ZINC000004081371	35/45/97/181354597	JBCLFWXMTIKCCB-SECBINFHSA-N	0	222.244	BB	-0.243	0	Anodyne	ref	BBAARN	[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	in-man endogenous
CCOC(=O)[C@H](N)CCCNC(=N)N	ZINC000004533785	27/35/89/170273589	AKGWUHIOEVNNPC-ZCFIWIBFSA-N	2	202.258	BB	-0.86	1	Anodyne	mid	BBAAMP	CCOC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+]	 
CCOC(=O)[C@H](N)CCCNC(=N)N	ZINC000004533785	27/35/88/170273588	AKGWUHIOEVNNPC-ZCFIWIBFSA-N	1	202.258	BB	-0.86	0	Anodyne	ref	BBAARO	CCOC(=O)[C@H](N)CCCNC(N)=[NH2+]	 
CC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O	ZINC000004764503	64/48/79/187644879	QXMNNNAFUOZTQZ-MRVPVSSYSA-N	-1	230.264	BB	-0.262	0	Anodyne	ref	BBAARM	CC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)[O-]	 
CC[C@H](C)[C@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000004787494	39/85/55/171398555	ZSOICJZJSRWNHX-XVMARJQXSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC[C@H](C)[C@H](NC(=O)[C@@H](C)N)C(=O)[O-]	in-man endogenous
CC[C@H](C)[C@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000004787494	39/85/54/171398554	ZSOICJZJSRWNHX-XVMARJQXSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC[C@H](C)[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	in-man endogenous
CC[C@H](C)[C@@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000004787500	37/39/36/171373936	ZSOICJZJSRWNHX-RRKCRQDMSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC[C@H](C)[C@@H](NC(=O)[C@@H](C)N)C(=O)[O-]	in-man endogenous
CC[C@H](C)[C@@H](NC(=O)[C@@H](C)N)C(=O)O	ZINC000004787500	37/39/32/171373932	ZSOICJZJSRWNHX-RRKCRQDMSA-N	0	202.254	BB	-0.051	0	Anodyne	ref	BBAARN	CC[C@H](C)[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	in-man endogenous
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O	ZINC000004899420	41/23/90/574412390	ZSOICJZJSRWNHX-ACZMJKKPSA-N	-1	202.254	BB	-0.051	3	Anodyne	high	BBAAHM	CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)[O-]	in-vitro endogenous
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O	ZINC000004899420	41/23/89/574412389	ZSOICJZJSRWNHX-ACZMJKKPSA-N	-1	202.254	BB	-0.051	0	Anodyne	ref	BBAARM	CC[C@H](C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	in-vitro endogenous
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1	ZINC000004899613	75/42/06/342754206	RWCOTTLHDJWHRS-YUMQZZPRSA-N	0	212.249	BB	-0.186	0	Anodyne	ref	BBAARN	O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	in-man endogenous
O=C(O)[C@H]1CCCN1C(=O)[C@H]1CCCN1	ZINC000004974454	48/13/53/360481353	RWCOTTLHDJWHRS-HTQZYQBOSA-N	0	212.249	BB	-0.186	0	Anodyne	ref	BBABRN	O=C([O-])[C@H]1CCCN1C(=O)[C@H]1CCC[NH2+]1	in-man endogenous
O=C(O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1	ZINC000004974455	53/62/64/182536264	RWCOTTLHDJWHRS-JGVFFNPUSA-N	0	212.249	BB	-0.186	0	Anodyne	ref	BBABRN	O=C([O-])[C@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1	in-man endogenous
O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1	ZINC000004974456	48/12/35/360481235	RWCOTTLHDJWHRS-SFYZADRCSA-N	0	212.249	BB	-0.186	0	Anodyne	ref	BBABRN	O=C([O-])[C@@H]1CCCN1C(=O)[C@H]1CCC[NH2+]1	in-man endogenous
NNC(=O)CCCCCN1C(=O)C=CC1=O	ZINC000006691778	20/62/49/560206249	FYWVFGAAKATOHN-UHFFFAOYSA-N	0	225.248	BB	-0.538	0	Reactive	ref	BBGARN	NNC(=O)CCCCCN1C(=O)C=CC1=O	in-vitro
O=C(CO)N[C@@H](Cc1ccccc1)C(=O)O	ZINC000013544978	95/24/24/346952424	NDOMNCKCNVGBNF-VIFPVBQESA-N	-1	223.228	BB	-0.209	0	Anodyne	ref	BBABRM	O=C(CO)N[C@@H](Cc1ccccc1)C(=O)[O-]	 
O=C(CO)N[C@H](Cc1ccccc1)C(=O)O	ZINC000013544980	95/24/10/346952410	NDOMNCKCNVGBNF-SECBINFHSA-N	-1	223.228	BB	-0.209	0	Anodyne	ref	BBABRM	O=C(CO)N[C@H](Cc1ccccc1)C(=O)[O-]	 
CC(C)[C@@H]1N[C@@H](O)[C@H](C(C)C)N[C@H]1O	ZINC000022584121	28/30/14/188283014	HAISJRNRDKAUQG-XKNYDFJKSA-N	0	202.298	BB	-0.135	3	Anodyne	high	BBABHN	CC(C)[C@@H]1N[C@@H](O)[C@H](C(C)C)N[C@H]1O	 
CC(C)[C@@H]1N[C@@H](O)[C@H](C(C)C)N[C@H]1O	ZINC000022584121	28/30/11/188283011	HAISJRNRDKAUQG-XKNYDFJKSA-N	1	202.298	BB	-0.135	0	Anodyne	ref	BBABRO	CC(C)[C@@H]1N[C@@H](O)[C@H](C(C)C)[NH2+][C@H]1O	 
CC(C)[C@@H]1N[C@H](O)[C@H](C(C)C)N[C@@H]1O	ZINC000022584125	76/50/07/384765007	HAISJRNRDKAUQG-AXTSPUMRSA-N	0	202.298	BB	-0.135	3	Anodyne	high	BBABHN	CC(C)[C@@H]1N[C@H](O)[C@H](C(C)C)N[C@@H]1O	 
CC(C)[C@@H]1N[C@H](O)[C@H](C(C)C)N[C@@H]1O	ZINC000022584125	76/49/94/384764994	HAISJRNRDKAUQG-AXTSPUMRSA-N	1	202.298	BB	-0.135	0	Anodyne	ref	BBABRO	CC(C)[C@@H]1[NH2+][C@H](O)[C@H](C(C)C)N[C@@H]1O	 
CC(C)[C@@H]1N[C@H](O)[C@H](C(C)C)N[C@H]1O	ZINC000022937024	78/03/52/384780352	HAISJRNRDKAUQG-AATLWQCWSA-N	0	202.298	BB	-0.135	3	Anodyne	high	BBABHN	CC(C)[C@@H]1N[C@H](O)[C@H](C(C)C)N[C@H]1O	 
CC(C)[C@@H]1N[C@H](O)[C@H](C(C)C)N[C@H]1O	ZINC000022937024	78/03/47/384780347	HAISJRNRDKAUQG-AATLWQCWSA-N	1	202.298	BB	-0.135	1	Anodyne	mid	BBABMO	CC(C)[C@@H]1[NH2+][C@H](O)[C@H](C(C)C)N[C@H]1O	 
CC(C)[C@@H]1N[C@H](O)[C@H](C(C)C)N[C@H]1O	ZINC000022937024	78/03/39/384780339	HAISJRNRDKAUQG-AATLWQCWSA-N	1	202.298	BB	-0.135	0	Anodyne	ref	BBABRO	CC(C)[C@@H]1N[C@H](O)[C@H](C(C)C)[NH2+][C@H]1O	 
COC(=O)[C@@H](NC(=O)[C@@H](C)N)C(C)C	ZINC000034302544	26/80/02/343268002	HFERNNXIGSVLPO-RQJHMYQMSA-N	0	202.254	BB	-0.353	3	Anodyne	high	BBABHN	COC(=O)[C@@H](NC(=O)[C@@H](C)N)C(C)C	 
COC(=O)[C@@H](NC(=O)[C@@H](C)N)C(C)C	ZINC000034302544	26/80/00/343268000	HFERNNXIGSVLPO-RQJHMYQMSA-N	1	202.254	BB	-0.353	0	Anodyne	ref	BBABRO	COC(=O)[C@@H](NC(=O)[C@@H](C)[NH3+])C(C)C	 
CC(C)(C)OC(=O)[C@H](N)C[C@H](N)C(=O)O	ZINC000038339209	37/37/30/343373730	SJJSXZAHYIQPTN-NTSWFWBYSA-N	1	218.253	BB	-0.543	2	Anodyne	low	BBAALO	CC(C)(C)OC(=O)[C@H]([NH3+])C[C@H]([NH3+])C(=O)[O-]	 
CC(C)(C)OC(=O)[C@H](N)C[C@H](N)C(=O)O	ZINC000038339209	37/37/29/343373729	SJJSXZAHYIQPTN-NTSWFWBYSA-N	0	218.253	BB	-0.543	0	Anodyne	ref	BBAARN	CC(C)(C)OC(=O)[C@H](N)C[C@H]([NH3+])C(=O)[O-]	 
CC(C)(C)OC(=O)[C@@H](N)C[C@H](N)C(=O)O	ZINC000038339211	37/38/81/343373881	SJJSXZAHYIQPTN-WDSKDSINSA-N	1	218.253	BB	-0.543	2	Anodyne	low	BBAALO	CC(C)(C)OC(=O)[C@@H]([NH3+])C[C@H]([NH3+])C(=O)[O-]	 
CC(C)(C)OC(=O)[C@@H](N)C[C@H](N)C(=O)O	ZINC000038339211	37/38/80/343373880	SJJSXZAHYIQPTN-WDSKDSINSA-N	0	218.253	BB	-0.543	0	Anodyne	ref	BBAARN	CC(C)(C)OC(=O)[C@@H](N)C[C@H]([NH3+])C(=O)[O-]	 
CC(C)(C)OC(=O)[C@H](N)C[C@@H](N)C(=O)O	ZINC000038339213	37/37/55/343373755	SJJSXZAHYIQPTN-PHDIDXHHSA-N	1	218.253	BB	-0.543	2	Anodyne	low	BBAALO	CC(C)(C)OC(=O)[C@H]([NH3+])C[C@@H]([NH3+])C(=O)[O-]	 
CC(C)(C)OC(=O)[C@H](N)C[C@@H](N)C(=O)O	ZINC000038339213	37/37/54/343373754	SJJSXZAHYIQPTN-PHDIDXHHSA-N	0	218.253	BB	-0.543	0	Anodyne	ref	BBAARN	CC(C)(C)OC(=O)[C@H](N)C[C@@H]([NH3+])C(=O)[O-]