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XIZ

XIZ
Name:	(E)-PYRIDIN-4-YL-ACRYLIC ACID
Formula:	C8 H7 N O2
SMILES:	O=C(O)C=Cc1ccncc1
InChi:	InChI=1S/C8H7NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h1-6H,(H,10,11)/b2-1+
Synonyms:	(2E)-3-PYRIDIN-4-YLPROP-2-ENOIC ACID
Definition date:	2010-07-01
Last modified:	2021-03-01
Identifier:	(2E)-3-pyridin-4-ylprop-2-enoic acid

XX6

XX6
Name:	2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL
Formula:	C20 H23 N O4
SMILES:	OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO
InChi:	InChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m1/s1
Synonyms:	(R)-DIHYDROXY-PHENANTHRENOLOL
Definition date:	2007-06-19
Last modified:	2021-03-01
Identifier:	2-{[(2R)-2-hydroxy-3-(phenanthren-9-yloxy)propyl]amino}propane-1,3-diol

YAS

YAS
Name:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] butanethioate
Formula:	C25 H42 N7 O17 P3 S
SMILES:	CCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20-,24+/m0/s1
Synonyms:	Butyryl-CoA
Definition date:	2018-12-06
Last modified:	2021-03-01
Release date:	2020-03-18
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{R},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] butanethioate

BA5

BA5
Name:	methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate
Formula:	C10 H9 N3 O4
SMILES:	COC(=O)C1=C(N)c2cccnc2N(O)C1=O
InChi:	InChI=1S/C10H9N3O4/c1-17-10(15)6-7(11)5-3-2-4-12-8(5)13(16)9(6)14/h2-4,16H,11H2,1H3
Synonyms:	XZ462
Definition date:	2017-09-29
Last modified:	2021-03-01
Release date:	2018-04-11
Identifier:	methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate

VGP

VGP
Name:	(1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydroxy-10,12-dimethoxy-6H-dibenzo[c,h]chromen-4-yl]-D-galactitol
Formula:	C27 H28 O9
SMILES:	OC1C(OC(C(O)C)C1O)c5c4c3OC(O)c2cc(C=C)cc(OC)c2c3cc(OC)c4c(O)cc5
InChi:	InChI=1S/C27H28O9/c1-5-12-8-15-19(17(9-12)33-3)14-10-18(34-4)21-16(29)7-6-13(20(21)25(14)36-27(15)32)26-23(31)22(30)24(35-26)11(2)28/h5-11,22-24,26-32H,1H2,2-4H3/t11-,22-,23-,24+,26-,27-/m1/s1
Synonyms:	pregilvocarcin V
Definition date:	2010-11-30
Last modified:	2021-03-01
Identifier:	(1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydroxy-10,12-dimethoxy-6H-dibenzo[c,h]chromen-4-yl]-D-galactitol

Z70

Z70
Name:	(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid
Formula:	C7 H12 N4 O2
SMILES:	O=C(O)C(N)CCc1cnc(N)n1
InChi:	InChI=1S/C7H12N4O2/c8-5(6(12)13)2-1-4-3-10-7(9)11-4/h3,5H,1-2,8H2,(H,12,13)(H3,9,10,11)/t5-/m0/s1
Synonyms:	2-aminohomohistidine
Definition date:	2010-04-08
Last modified:	2021-03-01
Identifier:	(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid

BAG

BAG
Name:	N-[(E)-2-AMINO-1-(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)-2-HYDROXYVINYL]BENZAMIDE
Formula:	C13 H19 N5 O2
SMILES:	O=C(N/C(=C(/O)N)CCCNC(=[N@H])N)c1ccccc1
InChi:	InChI=1S/C13H19N5O2/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9/h1-3,5-6,19H,4,7-8,14H2,(H,18,20)(H4,15,16,17)
Synonyms:	BENZOYL-L-ARGININE AMIDE
Definition date:	2004-05-13
Last modified:	2021-03-01
Identifier:	N-{(1E)-1-[amino(hydroxy)methylidene]-4-carbamimidamidobutyl}benzamide

HNF

HNF
Name:	7-nitro-9H-fluoren-2-ol
Formula:	C13 H9 N O3
SMILES:	Oc1ccc2c(Cc3cc(ccc23)[N+]([O-])=O)c1
InChi:	InChI=1S/C13H9NO3/c15-11-2-4-13-9(7-11)5-8-6-10(14(16)17)1-3-12(8)13/h1-4,6-7,15H,5H2
Synonyms:	2-hydroxy-7-nitrofluorene
Definition date:	2009-03-27
Last modified:	2021-03-01
Identifier:	7-nitro-9H-fluoren-2-ol

VH2

VH2
Name:	N-[5-[(4-BROMOPHENYL)METHYL]-4-HYDROXY-1,3-THIAZOL-2-YL]NAPHTHALENE-1-SULFONAMIDE
Formula:	C20 H15 Br N2 O3 S2
SMILES:	Oc1nc(N[S](=O)(=O)c2cccc3ccccc23)sc1Cc4ccc(Br)cc4
InChi:	InChI=1S/C20H15BrN2O3S2/c21-15-10-8-13(9-11-15)12-17-19(24)22-20(27-17)23-28(25,26)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,24H,12H2,(H,22,23)
Synonyms:	PITSTOP 2
Definition date:	2010-11-25
Last modified:	2021-03-01
Identifier:	N-[5-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-yl]naphthalene-1-sulfonamide

HNJ

HNJ
Name:	3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione
Formula:	C17 H17 N3 O2 S
SMILES:	C1CN(CC1)c2c(cccc2)NC=4c3c(cccc3)S(=O)(=O)N=4
InChi:	InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19)
Synonyms:	(3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester
Definition date:	2018-07-16
Last modified:	2021-03-01
Release date:	2019-02-13
Identifier:	3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione

HNK

HNK
Name:	5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol
Formula:	C10 H14 N2 O
SMILES:	n1cc(ccc1O)C2N(C)CCC2
InChi:	InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1
Synonyms:	6-hydroxy-D-nicotine
Definition date:	2010-06-17
Last modified:	2021-03-01
Identifier:	5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol

XXT

XXT
Name:	[(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
Formula:	C19 H26 O7
SMILES:	C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(C)=O)[C]3(C)[CH](O)C[CH](OC(C)=O)[CH]13
InChi:	InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1
Synonyms:	Britannin
Definition date:	2016-06-28
Last modified:	2021-03-01
Release date:	2017-06-28
Identifier:	[(3~{a}~{S},5~{R},5~{a}~{S},6~{S},8~{S},8~{a}~{S},9~{S},9~{a}~{R})-9-acetyloxy-5,8~{a}-dimethyl-1-methylidene-8-oxidanyl-2-oxidanylidene-4,5,5~{a},6,7,8,9,9~{a}-octahydro-3~{a}~{H}-azuleno[6,5-b]furan-6-yl] ethanoate

HNL

HNL
Name:	5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol
Formula:	C10 H14 N2 O
SMILES:	n1cc(ccc1O)C2N(C)CCC2
InChi:	InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1
Synonyms:	6-hydroxy-L-nicotine
Definition date:	2009-10-14
Last modified:	2021-03-01
Identifier:	5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol

WR7

WR7
Name:	2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate
Formula:	C13 H14 Cl3 N7 O4
SMILES:	ClC(Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N+]([O-])=O
InChi:	InChI=1S/C13H14Cl3N7O4/c1-8-19-7-9(23(25)26)22(8)5-6-27-12(24)21-10(13(14,15)16)20-11-17-3-2-4-18-11/h2-4,7,10H,5-6H2,1H3,(H,21,24)(H,17,18,20)/t10-/m1/s1
Synonyms:	apcin
Definition date:	2013-10-22
Last modified:	2021-03-01
Release date:	2014-08-20
Identifier:	2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate

Z84

Z84
Name:	1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea
Formula:	C26 H30 N6 O2 S
SMILES:	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccncc4)n3)C(C)(C)C
InChi:	InChI=1S/C26H30N6O2S/c1-18-5-7-21(8-6-18)32-23(15-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-14-34-16-19-9-12-27-13-10-19/h5-10,12-13,15,17H,11,14,16H2,1-4H3,(H2,28,29,30,33)
Synonyms:	1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-4-ylmethoxy)ethyl)thiazol-2-yl)urea
Definition date:	2010-01-24
Last modified:	2021-03-01
Identifier:	1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea

YOL

YOL
Name:	[[2,2'-[4-CARBOXY-1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
Formula:	C21 H14 Fe N2 O4
SMILES:	O=C(O)c6ccc1c([N+]4=Cc5ccccc5O[Fe]24Oc3c(C=[N+]12)cccc3)c6
InChi:	InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25
Synonyms:	SALOPHEN-10-CARBOXYLATE IRON CHELATE
Definition date:	2005-03-09
Last modified:	2021-03-01
Identifier:	[3,4-bis({[2-(hydroxy-kappaO)phenyl]methylidene}amino-kappaN)benzoato(2-)]iron(2+)

Z85

Z85
Name:	1-{4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
Formula:	C27 H31 N5 O2 S
SMILES:	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccccc4)n3)C(C)(C)C
InChi:	InChI=1S/C27H31N5O2S/c1-19-10-12-22(13-11-19)32-24(16-23(31-32)27(2,3)4)29-25(33)30-26-28-21(18-35-26)14-15-34-17-20-8-6-5-7-9-20/h5-13,16,18H,14-15,17H2,1-4H3,(H2,28,29,30,33)
Synonyms:	1-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
Definition date:	2010-01-24
Last modified:	2021-03-01
Identifier:	1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]urea

YOM

YOM
Name:	2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
Formula:	C20 H14 Fe N2 O2
SMILES:	O1c6c(C=[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)cccc6
InChi:	InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24
Synonyms:	SALOPHEN IRON CHELATE
Definition date:	2005-03-15
Last modified:	2021-03-01
Identifier:	[2,2'-{benzene-1,2-diylbis[(nitrilo-kappaN)methylylidene]}diphenolato(2-)-kappaO]iron(2+)

Z86

Z86
Name:	(4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbamoyl)amino]-3-tert-butyl-1H-pyrazol-1-yl}phenyl)acetic acid
Formula:	C28 H31 N5 O4 S
SMILES:	CC(C)(C)c1cc(NC(=O)Nc2scc(CCOCc3ccccc3)n2)n(n1)c4ccc(CC(O)=O)cc4
InChi:	InChI=1S/C28H31N5O4S/c1-28(2,3)23-16-24(33(32-23)22-11-9-19(10-12-22)15-25(34)35)30-26(36)31-27-29-21(18-38-27)13-14-37-17-20-7-5-4-6-8-20/h4-12,16,18H,13-15,17H2,1-3H3,(H,34,35)(H2,29,30,31,36)
Synonyms:	2-(4-(5-(3-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)ureido)-3-tert-butyl-1H-pyrazol-1-yl)phenyl)acetic acid
Definition date:	2010-01-24
Last modified:	2021-03-01
Identifier:	2-[4-[3-tert-butyl-5-[[4-(2-phenylmethoxyethyl)-1,3-thiazol-2-yl]carbamoylamino]pyrazol-1-yl]phenyl]ethanoic acid

BB1

BB1
Name:	2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEXANOIC ACID (1-DIMETHYLCARBAMOYL-2,2-DIMETHYL-PROPYL)-AMIDE
Formula:	C16 H31 N3 O4
SMILES:	O=C(N(C)C)C(NC(=O)C(CCCC)CN(O)C=O)C(C)(C)C
InChi:	InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
Synonyms:	BB-3497
Definition date:	2000-10-22
Last modified:	2021-03-01
Identifier:	(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-{[formyl(hydroxy)amino]methyl}hexanamide

BB2

BB2
Name:	ACTINONIN
Formula:	C19 H35 N3 O5
SMILES:	O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C
InChi:	InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
Synonyms:	2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE
Definition date:	2000-10-23
Last modified:	2021-03-01
Identifier:	(2R)-N~4~-hydroxy-N~1~-[(1S)-1-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylpropyl]-2-pentylbutanediamide

XYA

XYA
Name:	2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
Formula:	C10 H13 N5 O4
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
InChi:	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1
Synonyms:	9-BETA-D-XYLOFURANOSYL-ADENINE
Definition date:	2003-06-23
Last modified:	2021-03-01
Identifier:	9-beta-D-xylofuranosyl-9H-purin-6-amine

XYB

XYB
Name:	4-O-beta-D-xylopyranosyl-beta-D-xylopyranose
Formula:	C10 H18 O9
SMILES:	O(C1COC(O)C(O)C1O)C2OCC(O)C(O)C2O
InChi:	InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1
Synonyms:	xylobiose
Definition date:	2012-05-29
Last modified:	2021-03-01
Release date:	2016-08-31
Identifier:	4-O-beta-D-xylopyranosyl-beta-D-xylopyranose

X6K

X6K
Name:	3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL
Formula:	C19 H16 N4 O3
SMILES:	n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cccc(O)c5
InChi:	InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
Synonyms:	PI-103
Definition date:	2010-02-17
Last modified:	2021-03-01
Identifier:	3-(4-morpholin-4-ylpyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol

BBA

BBA
Name:	2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE
Formula:	C23 H28 N4 O
SMILES:	O=C1C(CCCCC1Cc2ccc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3
InChi:	InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
Synonyms:	BIS-BENZAMIDINE
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	4,4'-{[(1S,3S)-2-oxocycloheptane-1,3-diyl]dimethanediyl}dibenzenecarboximidamide

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數據於2025-11-19公開中

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