Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000000025672	41/09/41/574410941	IQFYYKKMVGJFEH-XLPZGREQSA-N	0	242.231	BA	-1.514	0	Anodyne	ref	BAAARN	Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	in-man endogenous
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O	ZINC000000057633	67/20/55/342672055	HCYFGRCYSCXKNQ-UHFFFAOYSA-N	-1	238.203	BA	-1.482	0	Anodyne	ref	BAAARM	Cn1c(=O)c2c(ncn2CC(=O)[O-])n(C)c1=O	in-man
O=C(O)CCC(=O)N1CCNC(=O)C1	ZINC000000359169	86/03/31/383860331	MGEFIOXTZYMZPX-UHFFFAOYSA-N	-1	200.194	BA	-1.19	0	Anodyne	ref	BAAARM	O=C([O-])CCC(=O)N1CCNC(=O)C1	 
O=C1c2ccccc2C(=O)C(O)(O)C1(O)O	ZINC000000481038	87/30/66/383873066	CWHBUPIYFIPPRI-UHFFFAOYSA-N	0	224.168	BA	-1.573	0	Clean	ref	BACARN	O=C1c2ccccc2C(=O)C(O)(O)C1(O)O	in-vitro
CC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000000895509	26/95/17/188269517	OVRNDRQMDRJTHS-RLMOJYMMSA-N	0	221.209	BA	-3.078	0	Anodyne	ref	BAAARN	CC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	in-vitro
NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	ZINC000001035331	31/42/94/181314294	IWUCXVSUMQZMFG-AFCXAGJDSA-N	0	244.207	BA	-3.011	0	Anodyne	ref	BAAARN	NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1	fda
C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000001319177	89/28/70/383892870	ZWAOHEXOSAUJHY-ZIYNGMLESA-N	-1	246.194	BA	-1.685	3	Anodyne	high	BAAAHM	C[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O	world
C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000001319177	89/28/60/383892860	ZWAOHEXOSAUJHY-ZIYNGMLESA-N	0	246.194	BA	-1.685	0	Anodyne	ref	BAAARN	C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	world
O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000001446448	00/51/01/183005101	DRTQHJPVMGBUCF-JBBNEOJLSA-N	0	244.203	BA	-2.852	0	Anodyne	ref	BAAARN	O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	 
Nc1nc2c(ncn2COCCO)c(=O)[nH]1	ZINC000001530555	50/19/78/346501978	MKUXAQIIEYXACX-UHFFFAOYSA-N	0	225.208	BA	-1.332	0	Anodyne	ref	BAAARN	Nc1nc2c(ncn2COCCO)c(=O)[nH]1	fda
Nc1ncnc2c1ncn2C[C@@H](N)C(=O)O	ZINC000001555631	50/89/21/387508921	ZNLYVNWXRJEZDN-SCSAIBSYSA-N	-1	222.208	BA	-1.18	3	Anodyne	high	BAAAHM	Nc1ncnc2c1ncn2C[C@@H](N)C(=O)[O-]	 
Nc1ncnc2c1ncn2C[C@@H](N)C(=O)O	ZINC000001555631	50/89/07/387508907	ZNLYVNWXRJEZDN-SCSAIBSYSA-N	0	222.208	BA	-1.18	0	Anodyne	ref	BAAARN	Nc1ncnc2c1ncn2C[C@@H]([NH3+])C(=O)[O-]	 
C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O	ZINC000001575553	70/38/06/342703806	CCUAQNUWXLYFRA-IMJSIDKUSA-N	-1	203.198	BA	-2.222	3	Anodyne	high	BAAAHM	C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	in-man endogenous
C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O	ZINC000001575553	70/38/05/342703805	CCUAQNUWXLYFRA-IMJSIDKUSA-N	0	203.198	BA	-2.222	0	Anodyne	ref	BAAARN	C[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	in-man endogenous
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000002077807	71/58/70/342715870	MBLBDJOUHNCFQT-LXGUWJNJSA-N	0	221.209	BA	-3.235	0	Mild	ref	BAEARN	CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	world biogenic
Nc1ncnc2c1ncn2C[C@H](N)C(=O)O	ZINC000002083239	52/60/29/387526029	ZNLYVNWXRJEZDN-BYPYZUCNSA-N	-1	222.208	BA	-1.18	3	Anodyne	high	BAAAHM	Nc1ncnc2c1ncn2C[C@H](N)C(=O)[O-]	 
Nc1ncnc2c1ncn2C[C@H](N)C(=O)O	ZINC000002083239	52/60/14/387526014	ZNLYVNWXRJEZDN-BYPYZUCNSA-N	0	222.208	BA	-1.18	0	Anodyne	ref	BAAARN	Nc1ncnc2c1ncn2C[C@H]([NH3+])C(=O)[O-]	 
O=S(=O)(O)C[C@@H](O)CN1CCOCC1	ZINC000002149410	71/62/58/342716258	NUFBIAUZAMHTSP-ZETCQYMHSA-N	0	225.266	BA	-1.433	2	Anodyne	low	BAAALN	O=S(=O)([O-])C[C@@H](O)C[NH+]1CCOCC1	in-vitro
O=S(=O)(O)C[C@@H](O)CN1CCOCC1	ZINC000002149410	71/62/55/342716255	NUFBIAUZAMHTSP-ZETCQYMHSA-N	-1	225.266	BA	-1.433	0	Anodyne	ref	BAAARM	O=S(=O)([O-])C[C@@H](O)CN1CCOCC1	in-vitro
O=S(=O)(O)C[C@H](O)CN1CCOCC1	ZINC000002149411	71/63/29/342716329	NUFBIAUZAMHTSP-SSDOTTSWSA-N	0	225.266	BA	-1.433	2	Anodyne	low	BAAALN	O=S(=O)([O-])C[C@H](O)C[NH+]1CCOCC1	in-vitro
O=S(=O)(O)C[C@H](O)CN1CCOCC1	ZINC000002149411	71/63/28/342716328	NUFBIAUZAMHTSP-SSDOTTSWSA-N	-1	225.266	BA	-1.433	0	Anodyne	ref	BAAARM	O=S(=O)([O-])C[C@H](O)CN1CCOCC1	in-vitro
O=C(O)CN[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000002216763	95/62/18/383956218	STVZCHIOQLIKAY-WHFBIAKZSA-N	-1	209.223	BA	-2.181	3	Anodyne	high	BAAAHM	O=C([O-])CN[C@H]1CS(=O)(=O)C[C@@H]1O	 
O=C(O)CN[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000002216763	95/62/02/383956202	STVZCHIOQLIKAY-WHFBIAKZSA-N	0	209.223	BA	-2.181	0	Anodyne	ref	BAAARN	O=C([O-])C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O	 
O=C(O)CN[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000002216764	46/75/61/182467561	STVZCHIOQLIKAY-CRCLSJGQSA-N	-1	209.223	BA	-2.181	3	Anodyne	high	BAAAHM	O=C([O-])CN[C@H]1CS(=O)(=O)C[C@H]1O	 
O=C(O)CN[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000002216764	46/75/59/182467559	STVZCHIOQLIKAY-CRCLSJGQSA-N	0	209.223	BA	-2.181	0	Anodyne	ref	BAAARN	O=C([O-])C[NH2+][C@H]1CS(=O)(=O)C[C@H]1O	 
NCCNC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000002537895	39/42/01/181394201	BTHGLZZLEALEDO-UHFFFAOYSA-N	1	213.197	BA	-1.134	0	Bother	ref	BABARO	[NH3+]CCNC(=O)Cn1cc([N+](=O)[O-])cn1	 
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	ZINC000002583632	07/82/99/363078299	UHDGCWIWMRVCDJ-XVFCMESISA-N	0	243.219	BA	-2.563	0	Anodyne	ref	BAAARN	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	investigational endogenous
O=C(O)CN[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000003163158	00/01/71/384000171	STVZCHIOQLIKAY-UHNVWZDZSA-N	-1	209.223	BA	-2.181	3	Anodyne	high	BAAAHM	O=C([O-])CN[C@@H]1CS(=O)(=O)C[C@@H]1O	 
O=C(O)CN[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000003163158	00/01/66/384000166	STVZCHIOQLIKAY-UHNVWZDZSA-N	0	209.223	BA	-2.181	0	Anodyne	ref	BAAARN	O=C([O-])C[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O	 
NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003801919	41/20/10/574412010	OGSPWJRAVKPPFI-UHFFFAOYSA-N	-3	249.096	BA	-1.273	3	Anodyne	high	BAAAHL	[NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	fda endogenous
NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003801919	41/20/07/574412007	OGSPWJRAVKPPFI-UHFFFAOYSA-N	-1	249.096	BA	-1.273	2	Anodyne	low	BAAALM	[NH3+]CCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	fda endogenous
NCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000003801919	41/20/06/574412006	OGSPWJRAVKPPFI-UHFFFAOYSA-N	-1	249.096	BA	-1.273	2	Anodyne	low	BAAALM	[NH3+]CCCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	fda endogenous
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	ZINC000003813010	64/95/31/359649531	ODKNJVUHOIMIIZ-RRKCRQDMSA-N	-1	246.194	BA	-1.684	3	Anodyne	high	BAAAHM	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	fda
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	ZINC000003813010	64/95/14/359649514	ODKNJVUHOIMIIZ-RRKCRQDMSA-N	0	246.194	BA	-1.684	0	Anodyne	ref	BAAARN	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F	fda
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000003831131	07/71/73/183077173	IBAQFPQHRJAVAV-HSNKUXOKSA-N	0	207.226	BA	-3.262	1	Anodyne	mid	BAAAMN	OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000003831131	07/71/72/183077172	IBAQFPQHRJAVAV-HSNKUXOKSA-N	1	207.226	BA	-3.262	1	Anodyne	mid	BAAAMO	OCC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000003831131	07/71/71/183077171	IBAQFPQHRJAVAV-HSNKUXOKSA-N	1	207.226	BA	-3.262	0	Anodyne	ref	BAAARO	OCC[N@@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	 
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000003860151	45/69/42/188456942	OVRNDRQMDRJTHS-PVFLNQBWSA-N	0	221.209	BA	-3.078	0	Anodyne	ref	BAAARN	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	world endogenous
O=C(O)CN[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000003865777	03/10/66/384031066	STVZCHIOQLIKAY-RFZPGFLSSA-N	-1	209.223	BA	-2.181	3	Anodyne	high	BAAAHM	O=C([O-])CN[C@@H]1CS(=O)(=O)C[C@H]1O	 
O=C(O)CN[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000003865777	03/10/59/384031059	STVZCHIOQLIKAY-RFZPGFLSSA-N	0	209.223	BA	-2.181	0	Anodyne	ref	BAAARN	O=C([O-])C[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O	 
CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000003870075	09/68/15/188096815	OVRNDRQMDRJTHS-SHGPDSBTSA-N	0	221.209	BA	-3.078	0	Anodyne	ref	BAAARN	CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	in-vitro
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000003881902	10/22/59/188102259	OVRNDRQMDRJTHS-YQXRAVKXSA-N	0	221.209	BA	-3.078	0	Anodyne	ref	BAAARN	CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	in-vitro
N=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]12	ZINC000003882034	92/75/60/187927560	BBDAGFIXKZCXAH-JPCMASIJSA-N	0	225.204	BA	-1.626	0	Anodyne	ref	BAAARN	N=c1ccn2c(n1)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]12	world
O=c1[nH]c(=O)c2c(ncn2C[C@H](O)CO)[nH]1	ZINC000003882071	96/93/32/182969332	ZDSBUKLMBYLILE-BYPYZUCNSA-N	0	226.192	BA	-2.234	0	Anodyne	ref	BAAARN	O=c1[nH]c(=O)c2c(ncn2C[C@H](O)CO)[nH]1	 
O=c1[nH]c(=O)c2c(ncn2C[C@@H](O)CO)[nH]1	ZINC000003882072	73/89/59/342738959	ZDSBUKLMBYLILE-SCSAIBSYSA-N	0	226.192	BA	-2.234	0	Anodyne	ref	BAAARN	O=c1[nH]c(=O)c2c(ncn2C[C@@H](O)CO)[nH]1	 
Nc1c(N=O)c(=O)[nH]c(=O)n1CCO	ZINC000003882161	73/88/68/342738868	LXXIKECRBIRHGG-UHFFFAOYSA-N	0	200.154	BA	-1.491	0	Anodyne	ref	BAAARN	Nc1c(N=O)c(=O)[nH]c(=O)n1CCO	 
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000004096029	22/79/13/358227913	OVRNDRQMDRJTHS-OMKQZNDVSA-N	0	221.209	BA	-3.078	0	Anodyne	ref	BAAARN	CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O	in-vitro
C[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000004164431	47/63/59/386476359	ZWAOHEXOSAUJHY-OVBCRYSKSA-N	-1	246.194	BA	-1.685	3	Anodyne	high	BAAAHM	C[C@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O	world
C[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000004164431	47/63/42/386476342	ZWAOHEXOSAUJHY-OVBCRYSKSA-N	0	246.194	BA	-1.685	0	Anodyne	ref	BAAARN	C[C@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	world
O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	ZINC000004261830	18/60/82/372186082	OPGJGRWULGFTOS-UHFFFAOYSA-N	-1	201.094	BA	-1.33	2	Bother	low	BABALM	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	in-vitro
O=C(O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]	ZINC000004261830	18/60/77/372186077	OPGJGRWULGFTOS-UHFFFAOYSA-N	-2	201.094	BA	-1.33	0	Bother	ref	BABARL	O=C([O-])c1[nH]c(=O)[n-]c(=O)c1[N+](=O)[O-]	in-vitro
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N	ZINC000004340269	32/26/19/181322619	XSDQTOBWRPYKKA-UHFFFAOYSA-N	1	229.631	BA	-1.292	2	Mild	low	BAEALO	NC(=[NH2+])NC(=O)c1nc(Cl)c(N)nc1N	fda
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N	ZINC000004340269	32/26/17/181322617	XSDQTOBWRPYKKA-UHFFFAOYSA-N	0	229.631	BA	-1.292	0	Mild	ref	BAEARN	NC(N)=NC(=O)c1nc(Cl)c(N)nc1N	fda
NN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000006759618	78/22/62/342782262	SVUQNTHURGOLHI-QWWZWVQMSA-N	0	207.28	BA	-1.784	0	Anodyne	ref	BAAARN	NN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	 
NN1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	ZINC000006759619	78/21/89/342782189	SVUQNTHURGOLHI-IUYQGCFVSA-N	0	207.28	BA	-1.784	0	Anodyne	ref	BAAARN	NN1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	 
NN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000006759620	78/22/14/342782214	SVUQNTHURGOLHI-DMTCNVIQSA-N	0	207.28	BA	-1.784	0	Anodyne	ref	BAAARN	NN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	 
NN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000006759621	78/22/51/342782251	SVUQNTHURGOLHI-IMJSIDKUSA-N	0	207.28	BA	-1.784	0	Anodyne	ref	BAAARN	NN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21	 
C[C@H](N)C(=O)NCc1cc(=O)n(C)c(=O)n1C	ZINC000008764593	80/45/85/342804585	WUDLTOOMRHAIPZ-LURJTMIESA-N	0	240.263	BA	-1.953	3	Anodyne	high	BAAAHN	C[C@H](N)C(=O)NCc1cc(=O)n(C)c(=O)n1C	 
C[C@H](N)C(=O)NCc1cc(=O)n(C)c(=O)n1C	ZINC000008764593	80/45/84/342804584	WUDLTOOMRHAIPZ-LURJTMIESA-N	1	240.263	BA	-1.953	0	Anodyne	ref	BAAARO	C[C@H]([NH3+])C(=O)NCc1cc(=O)n(C)c(=O)n1C	 
Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)O)CC(=O)N2	ZINC000012297000	84/87/69/342848769	VSVWBIAPXAMJKY-UWTATZPHSA-N	-2	224.176	BA	-1.138	1	Anodyne	mid	BAAAML	Nc1nc2c(c(=O)[n-]1)[C@H](C(=O)[O-])CC(=O)N2	 
Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)O)CC(=O)N2	ZINC000012297000	84/87/67/342848767	VSVWBIAPXAMJKY-UWTATZPHSA-N	-1	224.176	BA	-1.138	0	Anodyne	ref	BAAARM	Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)[O-])CC(=O)N2	 
Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)O)CC(=O)N2	ZINC000012297001	84/87/05/342848705	VSVWBIAPXAMJKY-REOHCLBHSA-N	-2	224.176	BA	-1.138	1	Anodyne	mid	BAAAML	Nc1nc2c(c(=O)[n-]1)[C@@H](C(=O)[O-])CC(=O)N2	 
Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)O)CC(=O)N2	ZINC000012297001	84/87/04/342848704	VSVWBIAPXAMJKY-REOHCLBHSA-N	-1	224.176	BA	-1.138	0	Anodyne	ref	BAAARM	Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)[O-])CC(=O)N2	 
CN1CCN(S(=O)(=O)N2CCNCC2)CC1	ZINC000012481152	09/20/90/173092090	MJSQWKPWDNVIHJ-UHFFFAOYSA-N	0	248.352	BA	-1.616	3	Anodyne	high	BAAAHN	CN1CCN(S(=O)(=O)N2CCNCC2)CC1	 
CN1CCN(S(=O)(=O)N2CCNCC2)CC1	ZINC000012481152	09/20/88/173092088	MJSQWKPWDNVIHJ-UHFFFAOYSA-N	2	248.352	BA	-1.616	2	Anodyne	low	BAAALP	C[NH+]1CCN(S(=O)(=O)N2CC[NH2+]CC2)CC1	 
CN1CCN(S(=O)(=O)N2CCNCC2)CC1	ZINC000012481152	09/20/86/173092086	MJSQWKPWDNVIHJ-UHFFFAOYSA-N	1	248.352	BA	-1.616	0	Anodyne	ref	BAAARO	CN1CCN(S(=O)(=O)N2CC[NH2+]CC2)CC1	 
Cn1c(CNC(=O)CCN)cc(=O)n(C)c1=O	ZINC000013625055	86/89/20/342868920	WQHODNVDZAWSOO-UHFFFAOYSA-N	1	240.263	BA	-1.951	0	Anodyne	ref	BAAARO	Cn1c(CNC(=O)CC[NH3+])cc(=O)n(C)c1=O	 
Nc1cc(=O)[nH]c(=O)n1CCN1CCOCC1	ZINC000013639034	86/91/79/342869179	QDQSMKLZQUKEDL-UHFFFAOYSA-N	1	240.263	BA	-1.549	2	Anodyne	low	BAAALO	Nc1cc(=O)[nH]c(=O)n1CC[NH+]1CCOCC1	 
Nc1cc(=O)[nH]c(=O)n1CCN1CCOCC1	ZINC000013639034	86/91/78/342869178	QDQSMKLZQUKEDL-UHFFFAOYSA-N	0	240.263	BA	-1.549	0	Anodyne	ref	BAAARN	Nc1cc(=O)[nH]c(=O)n1CCN1CCOCC1	 
N/N=C(/S)N[C@@H]1CCS(=O)(=O)C1	ZINC000013865195	18/42/09/181184209	DZLRNGJAFXXMML-SCSAIBSYSA-N	0	209.296	BA	-1.077	0	Mild	ref	BAEARN	NNC(=S)N[C@@H]1CCS(=O)(=O)C1	 
N/N=C(/S)N[C@H]1CCS(=O)(=O)C1	ZINC000013865197	18/42/54/181184254	DZLRNGJAFXXMML-BYPYZUCNSA-N	0	209.296	BA	-1.077	0	Mild	ref	BAEARN	NNC(=S)N[C@H]1CCS(=O)(=O)C1	 
CNCC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000019423978	33/17/06/173331706	SZJSMBPLUWLLPN-ZCFIWIBFSA-N	0	206.267	BA	-1.491	3	Anodyne	high	BAAAHN	CNCC(=O)N[C@@H]1CCS(=O)(=O)C1	 
CNCC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000019423978	33/17/02/173331702	SZJSMBPLUWLLPN-ZCFIWIBFSA-N	1	206.267	BA	-1.491	0	Anodyne	ref	BAAARO	C[NH2+]CC(=O)N[C@@H]1CCS(=O)(=O)C1	 
CNCC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000019423979	33/27/51/173332751	SZJSMBPLUWLLPN-LURJTMIESA-N	0	206.267	BA	-1.491	3	Anodyne	high	BAAAHN	CNCC(=O)N[C@H]1CCS(=O)(=O)C1	 
CNCC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000019423979	33/27/50/173332750	SZJSMBPLUWLLPN-LURJTMIESA-N	1	206.267	BA	-1.491	0	Anodyne	ref	BAAARO	C[NH2+]CC(=O)N[C@H]1CCS(=O)(=O)C1	 
CN1C(=O)C(=CNCC(=O)O)C(=O)N(C)C1=O	ZINC000019597156	95/20/40/342952040	QLYJEOUIESUAMV-UHFFFAOYSA-N	-1	241.203	BA	-1.405	0	Clean	ref	BACARM	CN1C(=O)C(=CNCC(=O)[O-])C(=O)N(C)C1=O	 
O=C(O)CNC=C1C(=O)NC(=O)NC1=O	ZINC000019701752	53/44/61/384534461	PVTXMDYAYOSEQQ-UHFFFAOYSA-N	-1	213.149	BA	-2.09	1	Clean	mid	BACAMM	O=C([O-])CNC=C1C(=O)NC(=O)NC1=O	 
O=C(O)CNC=C1C(=O)NC(=O)NC1=O	ZINC000019701752	53/44/54/384534454	PVTXMDYAYOSEQQ-UHFFFAOYSA-N	-2	213.149	BA	-2.09	0	Clean	ref	BACARL	O=C([O-])CNC=C1C(=O)[N-]C(=O)NC1=O	 
O=C(CN1CCNCC1)N1CCOCC1	ZINC000019702177	95/40/32/342954032	LISKJKUMLVQGKE-UHFFFAOYSA-N	0	213.281	BA	-1.25	3	Anodyne	high	BAAAHN	O=C(CN1CCNCC1)N1CCOCC1	 
O=C(CN1CCNCC1)N1CCOCC1	ZINC000019702177	95/40/30/342954030	LISKJKUMLVQGKE-UHFFFAOYSA-N	1	213.281	BA	-1.25	0	Anodyne	ref	BAAARO	O=C(CN1CC[NH2+]CC1)N1CCOCC1	 
COCCNC(=O)CN1CCNCC1	ZINC000019702179	32/07/63/174320763	VJFDFRNQDABKII-UHFFFAOYSA-N	0	201.27	BA	-1.346	3	Anodyne	high	BAAAHN	COCCNC(=O)CN1CCNCC1	 
COCCNC(=O)CN1CCNCC1	ZINC000019702179	32/07/60/174320760	VJFDFRNQDABKII-UHFFFAOYSA-N	1	201.27	BA	-1.346	0	Anodyne	ref	BAAARO	COCCNC(=O)CN1CC[NH2+]CC1	 
CN(C)CCNC(=O)CN1CCNCC1	ZINC000019702185	53/41/92/384534192	CCNQJRWGVWUMCY-UHFFFAOYSA-N	1	214.313	BA	-1.431	3	Anodyne	high	BAAAHO	CN(C)CCNC(=O)CN1CC[NH2+]CC1	 
CN(C)CCNC(=O)CN1CCNCC1	ZINC000019702185	53/41/83/384534183	CCNQJRWGVWUMCY-UHFFFAOYSA-N	2	214.313	BA	-1.431	0	Anodyne	ref	BAAARP	C[NH+](C)CCNC(=O)CN1CC[NH2+]CC1	 
O=S(=O)(N1CCCNCC1)N1CCOCC1	ZINC000020218472	60/31/81/384603181	SWIILVWKJLSFKZ-UHFFFAOYSA-N	0	249.336	BA	-1.141	3	Anodyne	high	BAAAHN	O=S(=O)(N1CCCNCC1)N1CCOCC1	 
O=S(=O)(N1CCCNCC1)N1CCOCC1	ZINC000020218472	60/31/78/384603178	SWIILVWKJLSFKZ-UHFFFAOYSA-N	1	249.336	BA	-1.141	0	Anodyne	ref	BAAARO	O=S(=O)(N1CCC[NH2+]CC1)N1CCOCC1	 
CN(C)CCCNC(=O)CN1CCNCC1	ZINC000020269869	61/03/38/384610338	YRZFXZQCMCBRAN-UHFFFAOYSA-N	1	228.34	BA	-1.04	3	Anodyne	high	BAAAHO	C[NH+](C)CCCNC(=O)CN1CCNCC1	 
CN(C)CCCNC(=O)CN1CCNCC1	ZINC000020269869	61/03/30/384610330	YRZFXZQCMCBRAN-UHFFFAOYSA-N	2	228.34	BA	-1.04	0	Anodyne	ref	BAAARP	C[NH+](C)CCCNC(=O)CN1CC[NH2+]CC1	 
CN1CCN(C(=O)CN2CCNCC2)CC1	ZINC000022933404	06/73/46/173067346	YKBNLKDKAFTDRN-UHFFFAOYSA-N	0	226.324	BA	-1.334	3	Anodyne	high	BAAAHN	CN1CCN(C(=O)CN2CCNCC2)CC1	 
CN1CCN(C(=O)CN2CCNCC2)CC1	ZINC000022933404	06/73/44/173067344	YKBNLKDKAFTDRN-UHFFFAOYSA-N	2	226.324	BA	-1.334	1	Anodyne	mid	BAAAMP	C[NH+]1CCN(C(=O)CN2CC[NH2+]CC2)CC1	 
CN1CCN(C(=O)CN2CCNCC2)CC1	ZINC000022933404	06/73/41/173067341	YKBNLKDKAFTDRN-UHFFFAOYSA-N	1	226.324	BA	-1.334	0	Anodyne	ref	BAAARO	CN1CCN(C(=O)CN2CC[NH2+]CC2)CC1	 
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	ZINC000033961778	37/49/41/368374941	IBAQFPQHRJAVAV-CWKFCGSDSA-N	0	207.226	BA	-3.262	1	Anodyne	mid	BAAAMN	OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	ZINC000033961778	37/49/37/368374937	IBAQFPQHRJAVAV-CWKFCGSDSA-N	1	207.226	BA	-3.262	1	Anodyne	mid	BAAAMO	OCC[N@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	 
OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	ZINC000033961778	37/49/32/368374932	IBAQFPQHRJAVAV-CWKFCGSDSA-N	1	207.226	BA	-3.262	0	Anodyne	ref	BAAARO	OCC[N@@H+]1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	 
COC(=O)CN[C@@H]1CCS(=O)(=O)C1	ZINC000034781450	60/78/35/173607835	XRRWBSKHZINSPD-ZCFIWIBFSA-N	0	207.251	BA	-1.064	0	Anodyne	ref	BAAARN	COC(=O)CN[C@@H]1CCS(=O)(=O)C1	 
COC(=O)CN[C@H]1CCS(=O)(=O)C1	ZINC000034781452	27/84/89/343278489	XRRWBSKHZINSPD-LURJTMIESA-N	0	207.251	BA	-1.064	0	Anodyne	ref	BAAARN	COC(=O)CN[C@H]1CCS(=O)(=O)C1	 
CN1CCCN(S(=O)(=O)CCN)CC1	ZINC000034979053	01/81/99/173018199	SULOEHCRSPOGNS-UHFFFAOYSA-N	0	221.326	BA	-1.088	3	Anodyne	high	BAAAHN	CN1CCCN(S(=O)(=O)CCN)CC1	 
CN1CCCN(S(=O)(=O)CCN)CC1	ZINC000034979053	01/81/96/173018196	SULOEHCRSPOGNS-UHFFFAOYSA-N	2	221.326	BA	-1.088	1	Anodyne	mid	BAAAMP	C[N@H+]1CCCN(S(=O)(=O)CC[NH3+])CC1	 
CN1CCCN(S(=O)(=O)CCN)CC1	ZINC000034979053	01/81/94/173018194	SULOEHCRSPOGNS-UHFFFAOYSA-N	2	221.326	BA	-1.088	1	Anodyne	mid	BAAAMP	C[N@@H+]1CCCN(S(=O)(=O)CC[NH3+])CC1	 
CN1CCCN(S(=O)(=O)CCN)CC1	ZINC000034979053	01/81/91/173018191	SULOEHCRSPOGNS-UHFFFAOYSA-N	1	221.326	BA	-1.088	0	Anodyne	ref	BAAARO	CN1CCCN(S(=O)(=O)CC[NH3+])CC1