COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1	ZINC000000000507	29/79/39/351297939	PTKSEFOSCHHMPD-SNVBAGLBSA-N	0	254.286	CB	-0.188	3	Anodyne	high	CBAAHN	COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1	fda
COc1ccc(OC)c([C@H](O)CNC(=O)CN)c1	ZINC000000000507	29/79/31/351297931	PTKSEFOSCHHMPD-SNVBAGLBSA-N	1	254.286	CB	-0.188	0	Anodyne	ref	CBAARO	COc1ccc(OC)c([C@H](O)CNC(=O)C[NH3+])c1	fda
NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1	ZINC000000005077	50/44/41/169504441	FJZDLOMCEPUCII-UHFFFAOYSA-P	1	288.307	CB	-0.2	0	Mild	ref	CBEARO	NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1	in-vitro
COc1ccc(OC)c([C@@H](O)CNC(=O)CN)c1	ZINC000000403079	30/02/84/351300284	PTKSEFOSCHHMPD-JTQLQIEISA-N	0	254.286	CB	-0.188	3	Anodyne	high	CBAAHN	COc1ccc(OC)c([C@@H](O)CNC(=O)CN)c1	fda
COc1ccc(OC)c([C@@H](O)CNC(=O)CN)c1	ZINC000000403079	30/02/82/351300282	PTKSEFOSCHHMPD-JTQLQIEISA-N	1	254.286	CB	-0.188	0	Anodyne	ref	CBAARO	COc1ccc(OC)c([C@@H](O)CNC(=O)C[NH3+])c1	fda
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	ZINC000000896569	28/75/49/295287549	JZUFKLXOESDKRF-UHFFFAOYSA-N	0	297.745	CB	-0.351	0	Anodyne	ref	CBAARN	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	fda
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O	ZINC000001319796	30/25/00/351302500	OFEZSBMBBKLLBJ-BAJZRUMYSA-N	0	251.246	CB	-0.951	0	Anodyne	ref	CBAARN	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O	investigational biogenic
Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O	ZINC000001530783	34/89/29/295348929	IHJCXVZDYSXXFT-UHFFFAOYSA-N	0	285.734	CB	-0.783	0	Anodyne	ref	CBAARN	Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O	in-vivo
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O	ZINC000001531009	30/37/28/351303728	IIDJRNMFWXDHID-UHFFFAOYSA-N	-4	283.113	CB	-0.374	3	Anodyne	high	CBAAHL	O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-]	fda
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O	ZINC000001531009	30/37/25/351303725	IIDJRNMFWXDHID-UHFFFAOYSA-N	-2	283.113	CB	-0.374	2	Anodyne	low	CBAALL	O=P([O-])(O)C(O)(Cc1cccnc1)[P@](=O)([O-])O	fda
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O	ZINC000001531009	30/37/17/351303717	IIDJRNMFWXDHID-UHFFFAOYSA-N	-2	283.113	CB	-0.374	2	Anodyne	low	CBAALL	O=P([O-])(O)C(O)(Cc1cccnc1)[P@@](=O)([O-])O	fda
C[N+](C)(C)CCO[P@@](=O)(O)OC[C@H](O)CO	ZINC000001532714	30/41/76/351304176	SUHOQUVVVLNYQR-MRVPVSSYSA-O	0	258.231	CB	-0.821	1	Bother	mid	CBBAMN	C[N+](C)(C)CCO[P@](=O)([O-])OC[C@H](O)CO	in-man metabolite
C[N+](C)(C)CCO[P@@](=O)(O)OC[C@H](O)CO	ZINC000001532714	30/41/71/351304171	SUHOQUVVVLNYQR-MRVPVSSYSA-O	0	258.231	CB	-0.821	0	Bother	ref	CBBARN	C[N+](C)(C)CCO[P@@](=O)([O-])OC[C@H](O)CO	in-man metabolite
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
C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000001887263	30/71/11/351307111	NSMXQKNUPPXBRG-SECBINFHSA-N	0	280.328	CB	-0.015	0	Anodyne	ref	CBAARN	C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	investigational
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
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
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000003779042	31/43/26/351314326	HBOMLICNUCNMMY-XLPZGREQSA-N	0	267.245	CB	-0.196	0	Clean	ref	CBCARN	Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	fda
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1	ZINC000003789766	13/09/74/295130974	WAAPEIZFCHNLKK-UFBFGSQYSA-N	-1	279.227	CB	-0.503	3	Anodyne	high	CBAAHM	NC(=O)[C@@H]1C[C@]2(NC(=O)[N-]C2=O)c2cc(F)ccc2O1	investigational
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1	ZINC000003789766	13/09/58/295130958	WAAPEIZFCHNLKK-UFBFGSQYSA-N	0	279.227	CB	-0.503	0	Anodyne	ref	CBAARN	NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1	investigational
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000003798064	91/29/52/169912952	PTOAARAWEBMLNO-KVQBGUIXSA-N	0	285.691	CB	-0.297	0	Anodyne	ref	CBAARN	Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	fda
C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO	ZINC000003802690	91/36/85/169913685	QDGZDCVAUDNJFG-FXQIFTODSA-N	0	277.284	CB	-0.828	0	Mild	ref	CBEARN	C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO	fda
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F	ZINC000003842753	31/41/92/351314192	VSQQQLOSPVPRAZ-RRKCRQDMSA-N	-1	296.201	CB	-0.804	3	Anodyne	high	CBAAHM	O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F	fda
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F	ZINC000003842753	31/41/90/351314190	VSQQQLOSPVPRAZ-RRKCRQDMSA-N	0	296.201	CB	-0.804	0	Anodyne	ref	CBAARN	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F	fda
CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl	ZINC000003871090	31/55/57/351315557	RXMUPNVSYKGKMY-UHFFFAOYSA-N	0	257.685	CB	-0.808	0	Mild	ref	CBEARN	CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl	in-vitro
NCCCNCCCCN(CCCN)N(O)N=O	ZINC000003874989	31/51/90/351315190	QPIOUFBAROSIAN-UHFFFAOYSA-N	2	262.358	CB	-0.357	3	Anodyne	high	CBAAHP	NCCC[NH2+]CCCCN(CCC[NH3+])N(O)N=O	in-vitro
NCCCNCCCCN(CCCN)N(O)N=O	ZINC000003874989	31/51/81/351315181	QPIOUFBAROSIAN-UHFFFAOYSA-N	3	262.358	CB	-0.357	0	Anodyne	ref	CBAARP	[NH3+]CCC[NH2+]CCCCN(CCC[NH3+])N(O)N=O	in-vitro
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
N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	ZINC000004095477	36/87/10/230368710	ZKSZEJFBGODIJW-GMDXDWKASA-N	0	295.291	CB	-0.932	0	Mild	ref	CBEARN	N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	in-man endogenous
CC(=O)NCCCNCCCCNCCCNC(C)=O	ZINC000004096102	31/66/89/351316689	NPDTUDWGJMBVEP-UHFFFAOYSA-N	2	286.42	CB	-0.002	0	Anodyne	ref	CBAARP	CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(C)=O	in-man endogenous
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12	ZINC000004097225	20/25/74/296202574	ZSKVGTPCRGIANV-ZXFLCMHBSA-N	0	299.352	CB	-0.176	0	Anodyne	ref	CBAARN	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC=[NH2+])C[C@H]12	fda
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)[C@H](O)C1=O	ZINC000004098317	75/29/53/372752953	LINOMUASTDIRTM-LZTLOYDTSA-N	0	296.319	CB	-0.838	0	Mild	ref	CBEARN	CC1C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO)C(=O)C1=O)[C@@]31CO1	in-vitro
CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	ZINC000004228245	31/76/22/351317622	WUUGFSXJNOTRMR-IOSLPCCCSA-N	0	297.34	CB	-0.609	0	Anodyne	ref	CBAARN	CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	in-man endogenous
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O	ZINC000005457778	75/65/11/372756511	LINOMUASTDIRTM-QGRHZQQGSA-N	0	296.319	CB	-0.838	0	Mild	ref	CBEARN	CC1C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)C(=O)C1=O	in-vitro biogenic
O=C[C@H](O)[C@@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O	ZINC000006116305	17/72/64/170177264	XTVRQMKOKFFGDZ-ZOLYEBIHSA-N	0	268.265	CB	-0.618	0	Mild	ref	CBEARN	O=C[C@H](O)[C@@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O	in-vitro
O=C[C@H](O)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O	ZINC000006116497	17/74/56/170177456	XTVRQMKOKFFGDZ-CLPYTZEMSA-N	0	268.265	CB	-0.618	0	Mild	ref	CBEARN	O=C[C@H](O)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O	in-vitro
C[C@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000011616910	33/15/63/351331563	NSMXQKNUPPXBRG-VIFPVBQESA-N	0	280.328	CB	-0.015	0	Anodyne	ref	CBAARN	C[C@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	ZINC000012958365	21/34/44/560213444	IYSNPOMTKFZDHZ-KQYNXXCUSA-N	0	285.691	CB	-0.734	0	Reactive	ref	CBGARN	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	in-vitro
Nc1nccc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000017189482	34/65/71/351346571	KMQPIRJQPAVGJL-YIZRAAEISA-N	0	250.258	CB	-0.346	0	Anodyne	ref	CBABRN	Nc1nccc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	in-vitro
Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]1	ZINC000017969618	34/74/88/351347488	SCVJRXQHFJXZFZ-KVQBGUIXSA-N	0	283.313	CB	-0.288	0	Anodyne	ref	CBAARN	Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[nH]1	in-vitro
Nc1nccc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000018153200	74/41/33/170744133	KMQPIRJQPAVGJL-DJLDLDEBSA-N	0	250.258	CB	-0.346	0	Anodyne	ref	CBAARN	Nc1nccc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	in-vitro
Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O	ZINC000021290121	30/08/82/171300882	OMKHWTRUYNAGFG-IEBDPFPHSA-N	0	262.269	CB	-0.791	0	Anodyne	ref	CBAARN	Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O	in-vitro
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
CO[C@H]1[C@H](O)[C@H](OS(=O)(=O)O)[C@H](C)O[C@@H]1C	ZINC000575631103	93/78/23/354937823	WZPKXSSMRAQGAC-DWOUCZDBSA-N	-1	256.276	CB	-0.642	0	Anodyne	ref	CBABRM	CO[C@H]1[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H](C)O[C@@H]1C	in-vitro