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WDD

WDD
Name:	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione
Formula:	C13 H20 N6 O3
SMILES:	C(Nc1nc2c(n1)C(=O)N(C)C(N2C)=O)CN3CCOCC3
InChi:	InChI=1S/C13H20N6O3/c1-17-10-9(11(20)18(2)13(17)21)15-12(16-10)14-3-4-19-5-7-22-8-6-19/h3-8H2,1-2H3,(H2,14,15,16)
Definition date:	2020-10-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione

WDG

WDG
Name:	1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid
Formula:	C15 H21 N5 O4 S
SMILES:	C(CN1CCC(C(O)=O)CC1)Sc3nc2c(C(N(C)C(N2C)=O)=O)n3
InChi:	InChI=1S/C15H21N5O4S/c1-18-11-10(12(21)19(2)15(18)24)16-14(17-11)25-8-7-20-5-3-9(4-6-20)13(22)23/h9H,3-8H2,1-2H3,(H,16,17)(H,22,23)
Definition date:	2020-10-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid

WDJ

WDJ
Name:	8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Formula:	C13 H19 N5 O4 S2
SMILES:	C3(N(C(c2nc(SCCN1CCS(CC1)(=O)=O)nc2N3C)=O)C)=O
InChi:	InChI=1S/C13H19N5O4S2/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)23-6-3-18-4-7-24(21,22)8-5-18/h3-8H2,1-2H3,(H,14,15)
Definition date:	2020-10-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

WDM

WDM
Name:	1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one
Formula:	C13 H17 N5 O3 S2
SMILES:	C(CSc2nc1N(C(=O)N(C)C(c1n2)=S)C)(N3CCOCC3)=O
InChi:	InChI=1S/C13H17N5O3S2/c1-16-10-9(11(22)17(2)13(16)20)14-12(15-10)23-7-8(19)18-3-5-21-6-4-18/h3-7H2,1-2H3,(H,14,15)
Definition date:	2020-10-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one

SZQ

SZQ
Name:	Trans-methylferulate
Formula:	C11 H12 O4
SMILES:	COC(=O)C=Cc1ccc(O)c(OC)c1
InChi:	InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+
Synonyms:	methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate
Definition date:	2020-12-08
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

EZF

EZF
Name:	methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate
Formula:	C28 H31 Cl N6 O4
SMILES:	COC(=O)c1ccc(CN2CCC(O)(CC2)CN3C=Nc4c(nn(C)c4c5ccc(CN)cc5)C3=O)c(Cl)c1
InChi:	InChI=1S/C28H31ClN6O4/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-8-7-20(13-22(21)29)27(37)39-2/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3
Definition date:	2020-02-27
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate

18Y

18Y
Name:	Trioxacarcin A analogue, bound form
Formula:	C33 H40 O14
SMILES:	O=C(C)C1(O)C(O)CC(OC1C)OC57Oc2c(c(cc4c2c(O)c3C(=O)CCCc3c4OC)C)C6OC(OC56)(C(OC)OC)C7(O)C
InChi:	InChI=1S/C33H40O14/c1-13-11-17-23(24(37)22-16(25(17)40-5)9-8-10-18(22)35)26-21(13)27-28-32(45-26,30(4,38)33(46-27,47-28)29(41-6)42-7)44-20-12-19(36)31(39,14(2)34)15(3)43-20/h11,15,19-20,27-29,36-39H,8-10,12H2,1-7H3/t15-,19+,20-,27-,28-,30-,31+,32+,33-/m0/s1
Synonyms:	(1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahydro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside
Definition date:	2012-11-08
Last modified:	2021-03-03
Release date:	2013-10-23
Identifier:	(1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahydro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside

46D

46D
Name:	(4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5,6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID)
Formula:	C15 H22 O14
SMILES:	O=C(O)C3OC(O)C(O)C(O)C3OC1OC2COC(OC2C(O)C1O)(C(=O)O)C
InChi:	InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12?,13+,15+/m1/s1
Synonyms:	4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->
Definition date:	2005-04-11
Last modified:	2021-03-03
Identifier:	4-O-{4,6-O-[(1S)-1-carboxyethylidene]-beta-D-mannopyranosyl}-beta-D-glucopyranuronic acid

10M

10M
Name:	decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
Formula:	C22 H42 O10 S
SMILES:	S(CCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
InChi:	InChI=1S/C22H42O10S/c1-2-3-4-5-6-7-8-9-10-33-22-19(29)17(27)20(14(12-24)31-22)32-21-18(28)16(26)15(25)13(11-23)30-21/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1
Synonyms:	(2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4,5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-beta-D-thiomaltoside
Definition date:	2008-02-07
Last modified:	2021-03-03
Identifier:	decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside

FFT

FFT
Name:	(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate
Formula:	C15 H27 O4 P
SMILES:	O=P(OCC=C(/CC/C=C(/C)CCC=C(/C)C)C)(O)O
InChi:	InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9-,15-11-
Synonyms:	farnesyl monophosphate
Definition date:	2011-11-03
Last modified:	2021-03-01
Identifier:	(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl dihydrogen phosphate

ZIO

ZIO
Name:	(3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-HYDROXY-5,7,8,11,13,15-HEXAMETHYL-4,10-DIOXO-14-{[3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSYL]OXY}-1,9-DIOXASPIRO[2.13]HEXADEC-12-YL 2,6-DIDEOXY-3-O-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSIDE
Formula:	C35 H61 N O12
SMILES:	O=C4C(C)C(O)C(C)C(OC(=O)C(C(OC1OC(C(O)C(OC)C1)C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC43OC3)C)C
InChi:	InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35-/m0/s1
Synonyms:	OLEANDOMYCIN
Definition date:	2006-07-13
Last modified:	2021-03-01
Identifier:	(3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside

ZIP

ZIP
Name:	N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE
Formula:	C10 H13 N5
SMILES:	n2c1c(ncn1)c(nc2)NCC=C(/C)C
InChi:	InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)
Synonyms:	ISOPENTENYLADENINE
Definition date:	2004-06-23
Last modified:	2021-03-01
Identifier:	N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine

ZYX

ZYX
Name:	4-(2-AMINOETHYL)BENZENESULFONAMIDE
Formula:	C8 H12 N2 O2 S
SMILES:	O=S(=O)(c1ccc(cc1)CCN)N
InChi:	InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
Synonyms:	P-AMINOETHYL BENZENESULFONAMIDE
Definition date:	2006-10-30
Last modified:	2021-03-01
Identifier:	4-(2-aminoethyl)benzenesulfonamide

ZZ0

ZZ0
Name:	2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID
Formula:	C12 H9 Cl N2 O2
SMILES:	Clc1ccc(cc1)Nc2ncccc2C(=O)O
InChi:	InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)
Synonyms:	2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID
Definition date:	2009-06-30
Last modified:	2021-03-01
Identifier:	2-[(4-chlorophenyl)amino]pyridine-3-carboxylic acid

ZZ8

ZZ8
Name:	2-(ACETYLAMINO)BENZOIC ACID
Formula:	C9 H9 N O3
SMILES:	O=C(Nc1ccccc1C(=O)O)C
InChi:	InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
Synonyms:	N-ACETYLANTHRANILATE
Definition date:	2009-05-22
Last modified:	2021-03-01
Identifier:	2-(acetylamino)benzoic acid

FGT

FGT
Name:	3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
Formula:	C20 H14 O4
SMILES:	Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4
InChi:	InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
Synonyms:	phenolphthalein
Definition date:	2018-06-30
Last modified:	2021-03-01
Release date:	2019-06-05
Identifier:	3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one

FHC

FHC
Name:	2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROPENEOATE
Formula:	C9 H6 F O3
SMILES:	[O-]C(=O)C(/F)=Cc1ccc(O)cc1
InChi:	InChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5+
Synonyms:	(E)-2-FLUORO-P-HYDROXYCINNAMATE
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	(2E)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate

YIN

YIN
Name:	(6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
Formula:	C24 H16 Br2 N4 O
SMILES:	Brc1ccc(cc1)C2N6N=CNC6=NC4=C2C(Oc3ccccc34)c5ccc(Br)cc5
InChi:	InChI=1S/C24H16Br2N4O/c25-16-9-5-14(6-10-16)22-20-21(29-24-27-13-28-30(22)24)18-3-1-2-4-19(18)31-23(20)15-7-11-17(26)12-8-15/h1-13,22-23H,(H,27,28,29)/t22-,23+/m0/s1
Synonyms:	chromenotriazolopyrimidine 1
Definition date:	2009-09-25
Last modified:	2021-03-01
Identifier:	(6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine

ZK9

ZK9
Name:	[3-AMINOMETHYLPHENYL-OXY-]-[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-4-METHYL-PYRIDINE
Formula:	C20 H20 F2 N4 O2
SMILES:	Fc3c(Oc1cc(C(=[NH2+])N)ccc1)nc(Oc2cccc(c2)C[NH3+])c(F)c3C
InChi:	InChI=1S/C20H18F2N4O2/c1-11-16(21)19(27-14-6-2-4-12(8-14)10-23)26-20(17(11)22)28-15-7-3-5-13(9-15)18(24)25/h2-9H,10,23H2,1H3,(H3,24,25)/p+2
Synonyms:	ZK-806299
Definition date:	1999-08-24
Last modified:	2021-03-01
Identifier:	{amino[3-({6-[3-(ammoniomethyl)phenoxy]-3,5-difluoro-4-methylpyridin-2-yl}oxy)phenyl]methylidene}ammonium

YIX

YIX
Name:	1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
Formula:	C19 H23 N5 O S
SMILES:	O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C
InChi:	InChI=1S/C19H23N5OS/c1-4-20-19(25)21-11-14-7-5-6-8-16(14)26-15-9-10-17-22-23-18(13(2)3)24(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H2,20,21,25)
Synonyms:	CE-159167
Definition date:	2011-05-17
Last modified:	2021-03-01
Identifier:	1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea

NLI

NLI
Name:	N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide
Formula:	C18 H23 F2 N7 O3
SMILES:	O=C(NCCONC(=[N@H])N)CN1C(=CN=C(C1=O)NCC(F)(F)c2ccccc2)C
InChi:	InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
Synonyms:	RWJ-671818
Definition date:	2010-04-15
Last modified:	2021-03-01
Identifier:	N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide

NLP

NLP
Name:	(1-AMINO-PENTYL)-PHOSPHONIC ACID
Formula:	C5 H14 N O3 P
SMILES:	O=P(O)(O)C(N)CCCC
InChi:	InChI=1S/C5H14NO3P/c1-2-3-4-5(6)10(7,8)9/h5H,2-4,6H2,1H3,(H2,7,8,9)/t5-/m1/s1
Synonyms:	NORLEUCINE PHOSPHONATE
Definition date:	1999-07-28
Last modified:	2021-03-01
Identifier:	[(1R)-1-aminopentyl]phosphonic acid

NLX

NLX
Name:	(5A,17R)-4,5-EPOXY-3,14-DIHYDROXY-17-METHYL-6-OXO-17-(2-PROPENYL)-MORPHINANIUM
Formula:	C20 H24 N O4
SMILES:	O=C5C3Oc1c2c(ccc1O)CC4C(O)(C23CC[N+]4(C)C/C=C)CC5
InChi:	InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1
Synonyms:	N-METHYLNALOXONIUM
Definition date:	2002-10-24
Last modified:	2021-03-01
Identifier:	(5alpha,17S)-3,14-dihydroxy-17-methyl-6-oxo-17-(prop-2-en-1-yl)-4,5-epoxymorphinan-17-ium

NM1

NM1
Name:	3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE
Formula:	C34 H37 N3 O7 S
SMILES:	O=S2(=O)N(C(C(O)C(O)C(N2Cc1cc(C(=O)NC)ccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5
InChi:	InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1
Synonyms:	AHA047
Definition date:	2000-10-30
Last modified:	2021-03-01
Identifier:	3-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide

FIH

FIH
Name:	5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID
Formula:	C18 H14 F N O4 S2
SMILES:	O=C(O)c2sc(cc2NS(=O)(=O)c1ccc(cc1)C)c3ccc(F)cc3
InChi:	InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)
Synonyms:	5-(4-FLUOROPHENYL)-3-(TOSYLAMINO)THIOPHENE-2-CARBOXYLIC ACI
Definition date:	2005-10-06
Last modified:	2021-03-01
Identifier:	5-(4-fluorophenyl)-3-{[(4-methylphenyl)sulfonyl]amino}thiophene-2-carboxylic acid

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數據於2025-07-09公開中

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