COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC	ZINC000000116290	54/14/29/169541429	KUTKKTKUSGIBPZ-UHFFFAOYSA-N	-1	293.322	CB	-0.014	3	Anodyne	high	CBAAHM	COC(=O)C[N-]S(=O)(=O)c1ccsc1C(=O)OC	 
COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC	ZINC000000116290	54/14/27/169541427	KUTKKTKUSGIBPZ-UHFFFAOYSA-N	0	293.322	CB	-0.014	0	Anodyne	ref	CBAARN	COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC	 
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	ZINC000001543475	30/40/16/351304016	SGOIRFVFHAKUTI-ZCFIWIBFSA-N	-2	287.216	CB	-0.051	1	Anodyne	mid	CBAAML	C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])[O-]	fda
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	ZINC000001543475	30/40/13/351304013	SGOIRFVFHAKUTI-ZCFIWIBFSA-N	-1	287.216	CB	-0.051	1	Anodyne	mid	CBAAMM	C[C@H](Cn1cnc2c(N)ncnc21)OC[P@](=O)([O-])O	fda
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	ZINC000001543475	30/40/07/351304007	SGOIRFVFHAKUTI-ZCFIWIBFSA-N	-1	287.216	CB	-0.051	0	Anodyne	ref	CBAARM	C[C@H](Cn1cnc2c(N)ncnc21)OC[P@@](=O)([O-])O	fda
Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O	ZINC000001687023	30/59/30/351305930	LDCCBULMAFILCT-UHFFFAOYSA-N	-2	253.257	CB	-0.238	0	Anodyne	ref	CBAARL	Nc1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-]	 
Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1	ZINC000001841190	30/67/69/351306769	IALORYHODRVWKZ-UHFFFAOYSA-N	-1	281.311	CB	-0.138	0	Anodyne	ref	CBAARM	Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1	 
O=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O	ZINC000001848619	30/66/44/351306644	PQYVGRGYAZDHFY-UHFFFAOYSA-N	-2	266.252	CB	-0.007	0	Anodyne	ref	CBAARL	O=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-]	 
Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	ZINC000001997125	36/33/00/295363300	UVSMNLNDYGZFPF-MRVPVSSYSA-N	0	273.248	CB	-0.33	0	Anodyne	ref	CBAARN	Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	fda
C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	ZINC000002390894	30/94/99/351309499	ALZVPLKYDKJKQU-XVKPBYJWSA-N	-1	252.27	CB	-0.149	3	Anodyne	high	CBAAHM	C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	in-man endogenous
C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	ZINC000002390894	30/94/94/351309494	ALZVPLKYDKJKQU-XVKPBYJWSA-N	0	252.27	CB	-0.149	0	Anodyne	ref	CBAARN	C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	in-man endogenous
O=Cc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O	ZINC000002513948	30/92/44/351309244	DILXLMRYFWFBGR-UHFFFAOYSA-N	-2	266.252	CB	-0.007	0	Anodyne	ref	CBAARL	O=Cc1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-]	 
CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	ZINC000002525827	30/88/31/351308831	BKAYIFDRRZZKNF-VIFPVBQESA-N	0	268.273	CB	-0.952	2	Anodyne	low	CBAALN	CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	in-vitro
CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	ZINC000002525827	30/88/28/351308828	BKAYIFDRRZZKNF-VIFPVBQESA-N	0	268.273	CB	-0.952	2	Anodyne	low	CBAALN	CC(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	in-vitro
CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	ZINC000002525827	30/88/25/351308825	BKAYIFDRRZZKNF-VIFPVBQESA-N	-1	268.273	CB	-0.952	1	Anodyne	mid	CBAAMM	CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	in-vitro
CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	ZINC000002525827	30/88/20/351308820	BKAYIFDRRZZKNF-VIFPVBQESA-N	-1	268.273	CB	-0.952	0	Anodyne	ref	CBAARM	CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	in-vitro
NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O	ZINC000002560814	30/89/56/351308956	SYFQYGMJENQVQT-ZETCQYMHSA-N	-1	262.262	CB	-0.96	2	Anodyne	low	CBAALM	[NH3+]CCCC[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	in-vitro
NCCCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O	ZINC000002560814	30/89/50/351308950	SYFQYGMJENQVQT-ZETCQYMHSA-N	-2	262.262	CB	-0.96	0	Anodyne	ref	CBAARL	[NH3+]CCCC[C@@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	in-vitro
O=C(O)[C@H]1C[C@@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O	ZINC000002565441	14/55/46/304145546	ZPAKUZKMGJJMAA-FBXFSONDSA-N	-4	260.198	CB	-0.417	0	Anodyne	ref	CBAARL	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C[C@@H]1C(=O)[O-]	 
NCCCC[C@H](C(=O)O)N(CC(=O)O)CC(=O)O	ZINC000003137657	31/19/66/351311966	SYFQYGMJENQVQT-SSDOTTSWSA-N	-1	262.262	CB	-0.96	2	Anodyne	low	CBAALM	[NH3+]CCCC[C@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	in-vitro
NCCCC[C@H](C(=O)O)N(CC(=O)O)CC(=O)O	ZINC000003137657	31/19/59/351311959	SYFQYGMJENQVQT-SSDOTTSWSA-N	-2	262.262	CB	-0.96	0	Anodyne	ref	CBAARL	[NH3+]CCCC[C@H](C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]	in-vitro
C1COCCOCCNCCOCCOCCN1	ZINC000003882808	31/55/48/351315548	NLMDJJTUQPXZFG-UHFFFAOYSA-N	2	262.35	CB	-0.754	0	Anodyne	ref	CBAARP	C1COCCOCC[NH2+]CCOCCOCC[NH2+]1	 
Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	ZINC000003940470	36/33/31/295363331	UVSMNLNDYGZFPF-QMMMGPOBSA-N	0	273.248	CB	-0.33	0	Anodyne	ref	CBAARN	Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	fda
OCCOCCOCCOCCOCCOCCO	ZINC000004521548	31/86/80/351318680	IIRDTKBZINWQAW-UHFFFAOYSA-N	0	282.333	CB	-0.946	0	Anodyne	ref	CBAARN	OCCOCCOCCOCCOCCOCCO	in-vitro
O=C(O)[C@H]1C[C@@H](C(=O)O)[C@@H](C(=O)O)C[C@H]1C(=O)O	ZINC000004962635	14/55/24/304145524	ZPAKUZKMGJJMAA-GUCUJZIJSA-N	-4	260.198	CB	-0.417	0	Anodyne	ref	CBAARL	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	 
O=C(O)[C@H]1C[C@@H](C(=O)O)[C@H](C(=O)O)C[C@H]1C(=O)O	ZINC000004962637	13/81/81/304138181	ZPAKUZKMGJJMAA-KAZBKCHUSA-N	-4	260.198	CB	-0.417	0	Anodyne	ref	CBAARL	O=C([O-])[C@H]1C[C@@H](C(=O)[O-])[C@H](C(=O)[O-])C[C@H]1C(=O)[O-]	 
O=C(O)[C@H]1C[C@H](C(=O)O)[C@H](C(=O)O)C[C@@H]1C(=O)O	ZINC000004962639	14/54/81/304145481	ZPAKUZKMGJJMAA-OMMKOOBNSA-N	-4	260.198	CB	-0.417	0	Anodyne	ref	CBAARL	O=C([O-])[C@H]1C[C@H](C(=O)[O-])[C@H](C(=O)[O-])C[C@@H]1C(=O)[O-]	 
Nc1ncnc2c1ccn2[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000005162986	07/26/70/170072670	NIJSNUNKSPLDTO-YIZRAAEISA-N	1	250.258	CB	-0.346	1	Anodyne	mid	CBAAMO	Nc1[nH+]cnc2c1ccn2[C@@H]1C[C@H](O)[C@@H](CO)O1	 
Nc1ncnc2c1ccn2[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000005162986	07/26/69/170072669	NIJSNUNKSPLDTO-YIZRAAEISA-N	0	250.258	CB	-0.346	0	Anodyne	ref	CBAARN	Nc1ncnc2c1ccn2[C@@H]1C[C@H](O)[C@@H](CO)O1	 
COCCOCCOCCOCCOCCO	ZINC000005210101	07/62/95/170076295	SLNYBUIEAMRFSZ-UHFFFAOYSA-N	0	252.307	CB	-0.308	0	Anodyne	ref	CBAARN	COCCOCCOCCOCCOCCO	in-vivo
OC[C@H]1O[C@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O	ZINC000005975216	10/85/90/329108590	FPVKHBSQESCIEP-KDXUFGMBSA-N	1	268.273	CB	-0.989	2	Anodyne	low	CBAALO	OC[C@H]1O[C@H](n2c[nH+]c3c2NC=NC[C@H]3O)C[C@@H]1O	 
OC[C@H]1O[C@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O	ZINC000005975216	10/85/86/329108586	FPVKHBSQESCIEP-KDXUFGMBSA-N	0	268.273	CB	-0.989	0	Anodyne	ref	CBAARN	OC[C@H]1O[C@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O	 
COCCOCCOCCOCCOCCOCCO	ZINC000005997860	16/67/55/170166755	FHHGCKHKTAJLOM-UHFFFAOYSA-N	0	296.36	CB	-0.292	0	Anodyne	ref	CBAARN	COCCOCCOCCOCCOCCOCCO	in-vitro
CCS(=O)(=O)c1nc2ccccn2c1S(N)(=O)=O	ZINC000016124273	68/81/10/170688110	MJVXHAPMFSPZRH-UHFFFAOYSA-N	0	289.338	CB	-0.225	0	Anodyne	ref	CBAARN	CCS(=O)(=O)c1nc2ccccn2c1S(N)(=O)=O	 
COC(=O)CO/N=C(\C(=O)O)c1csc(N)n1	ZINC000016696714	70/96/77/170709677	AGFYEFQBXHONNW-WDZFZDKYSA-N	-1	259.243	CB	-0.296	0	Mild	ref	CBEARM	COC(=O)CO/N=C(\C(=O)[O-])c1csc(N)n1	 
Nc1ncnc2c1ncn2CCOCP(=O)(O)O	ZINC000021297308	30/09/18/171300918	SUPKOOSCJHTBAH-UHFFFAOYSA-N	-2	273.189	CB	-0.44	1	Anodyne	mid	CBAAML	Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	in-man
Nc1ncnc2c1ncn2CCOCP(=O)(O)O	ZINC000021297308	30/09/16/171300916	SUPKOOSCJHTBAH-UHFFFAOYSA-N	-1	273.189	CB	-0.44	1	Anodyne	mid	CBAAMM	Nc1ncnc2c1ncn2CCOC[P@](=O)([O-])O	in-man
Nc1ncnc2c1ncn2CCOCP(=O)(O)O	ZINC000021297308	30/09/15/171300915	SUPKOOSCJHTBAH-UHFFFAOYSA-N	-1	273.189	CB	-0.44	0	Anodyne	ref	CBAARM	Nc1ncnc2c1ncn2CCOC[P@@](=O)([O-])O	in-man
N#CN/C(N)=N/CCCCCC/N=C(\N)NC#N	ZINC000022052236	35/05/10/171350510	YXZZOMVBHPCKMM-UHFFFAOYSA-N	0	250.31	CB	-0.682	0	Mild	ref	CBEARN	N#CNC(=N)NCCCCCCNC(=N)NC#N	in-vitro
CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000034420515	38/43/09/351384309	RUSRQHXGPHZZNI-DDHJBXDOSA-N	0	290.268	CB	-0.216	0	Anodyne	ref	CBAARN	CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	in-vitro
CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000034420517	38/42/37/351384237	RUSRQHXGPHZZNI-KKOKHZNYSA-N	0	290.268	CB	-0.216	0	Anodyne	ref	CBAARN	CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	in-vitro
C[N+]1(CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@@H]3SC2)CCCC1	ZINC000038316469	87/66/84/300876684	IIVPIDBZUUAWTF-SKDRFNHKSA-O	1	298.388	CB	-0.192	1	Bother	mid	CBBBMO	C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H]([NH3+])[C@@H]3SC2)CCCC1	 
C[N+]1(CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@@H]3SC2)CCCC1	ZINC000038316469	87/66/81/300876681	IIVPIDBZUUAWTF-SKDRFNHKSA-O	0	298.388	CB	-0.192	0	Bother	ref	CBBBRN	C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](N)[C@@H]3SC2)CCCC1	 
COC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O	ZINC000039043258	16/16/31/174161631	PVZNZXMAJKZBCU-UHFFFAOYSA-N	0	253.667	CB	-0.493	0	Anodyne	ref	CBAARN	COC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O	 
O=C(O[C@H]1CO[C@H]2OCC[C@@H]12)ON1C(=O)CCC1=O	ZINC000072399940	28/86/80/304288680	VCFNCYVHQSHFRH-MHYGZLNHSA-N	0	271.225	CB	-0.035	0	Mild	ref	CBEARN	O=C(O[C@H]1CO[C@H]2OCC[C@@H]12)ON1C(=O)CCC1=O	in-vitro
CC(C)=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@]1(O)C(=O)C1(C)C	ZINC000100168449	77/80/87/372778087	FMYQQHVJQYBRSW-JDVQERKKSA-N	0	260.286	CB	-0.739	0	Anodyne	ref	CBAARN	CC(C)C(O)[C@@H](O)[C@H](O)C(=O)[C@@]1(O)C(=O)C1(C)C	 
O=C(OC[C@@H]1CO1)[C@H]1C[C@H]2O[C@H]2C[C@H]1C(=O)OC[C@@H]1CO1	ZINC000113845711	81/46/66/351814666	ITZGNPZZAICLKA-WUFAPUTGSA-N	0	298.291	CB	-0.336	0	Anodyne	ref	CBABRN	O=C(OC[C@@H]1CO1)[C@H]1C[C@H]2O[C@H]2C[C@H]1C(=O)OC[C@@H]1CO1	 
NC1(N)C=C(S(=O)(=O)c2ccccc2)C=CC1(O)O	ZINC000144825754	92/70/72/351927072	IOYAXDALGUWBRP-UHFFFAOYSA-N	1	282.321	CB	-0.791	2	Anodyne	low	CBABLO	NC1([NH3+])C=C(S(=O)(=O)c2ccccc2)C=CC1(O)O	 
NC1(N)C=C(S(=O)(=O)c2ccccc2)C=CC1(O)O	ZINC000144825754	92/70/69/351927069	IOYAXDALGUWBRP-UHFFFAOYSA-N	0	282.321	CB	-0.791	0	Anodyne	ref	CBABRN	NC1(N)C=C(S(=O)(=O)c2ccccc2)C=CC1(O)O	 
O=C(OC[C@@H]1CO1)[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC[C@@H]1CO1	ZINC000250644123	96/70/74/189967074	ITZGNPZZAICLKA-IXAFYFBPSA-N	0	298.291	CB	-0.336	0	Anodyne	ref	CBABRN	O=C(OC[C@@H]1CO1)[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC[C@@H]1CO1	 
O=C(OC[C@H]1CO1)[C@H]1C[C@H]2O[C@H]2C[C@H]1C(=O)OC[C@@H]1CO1	ZINC000250644127	37/30/56/352373056	ITZGNPZZAICLKA-KUDAMMAASA-N	0	298.291	CB	-0.336	0	Anodyne	ref	CBABRN	O=C(OC[C@H]1CO1)[C@H]1C[C@H]2O[C@H]2C[C@H]1C(=O)OC[C@@H]1CO1	 
O=C(OC[C@@H]1CO1)[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC[C@H]1CO1	ZINC000250644131	37/34/56/352373456	ITZGNPZZAICLKA-OHUUWBQVSA-N	0	298.291	CB	-0.336	0	Anodyne	ref	CBABRN	O=C(OC[C@@H]1CO1)[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C(=O)OC[C@H]1CO1