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7DK

7DK
Name:	METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]N ONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE
Formula:	C28 H28 Cl N9 O4
SMILES:	[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CCCCC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C28H28ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h7-16,21H,2-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b12-7+/t21-/m0/s1
Synonyms:	methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azen o)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Definition date:	2016-10-10
Last modified:	2020-06-17
Release date:	2017-03-01
Identifier:	methyl [(8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

7DS

7DS
Name:	METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, 7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE
Formula:	C28 H26 Cl N9 O4
SMILES:	[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CCC=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C28H26ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h2-3,7-16,21H,4-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b3-2+,12-7+/t21-/m0/s1
Synonyms:	methyl [(5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno )-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Definition date:	2016-10-11
Last modified:	2020-06-17
Release date:	2017-03-01
Identifier:	methyl [(5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

817

817
Name:	1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE
Formula:	C10 H11 F3 N4 S
SMILES:	FC(F)(F)c1cccc(c1)CSC(=[N@H])NC(=[N@H])N
InChi:	InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
Synonyms:	3-(TRIFLUOROMETHYL)BENZYL N-[(E)-AMINO(IMINO)METHYL]IMIDOTHIOCARBAMATE
Definition date:	2005-08-29
Last modified:	2020-06-17
Identifier:	3-(trifluoromethyl)benzyl N-carbamimidoylimidothiocarbamate

83A

83A
Name:	N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid
Formula:	C20 H22 N6 O6
SMILES:	c31c(N=C(NC1=O)N)nc(CCNc2ccc(C(=O)NC(C(=O)O)CCC(O)=O)cc2)c3
InChi:	InChI=1S/C20H22N6O6/c21-20-25-16-13(18(30)26-20)9-12(23-16)7-8-22-11-3-1-10(2-4-11)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,9,14,22H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,21,23,25,26,30)/t14-/m0/s1
Synonyms:	antifolate AGF183
Definition date:	2016-03-28
Last modified:	2020-06-17
Release date:	2016-08-10
Identifier:	N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid

LDP

LDP
Name:	L-DOPAMINE
Formula:	C8 H11 N O2
SMILES:	Oc1ccc(cc1O)CCN
InChi:	InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
Synonyms:	DOPAMINE
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	4-(2-aminoethyl)benzene-1,2-diol

86B

86B
Name:	4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide
Formula:	C12 H20 N2 O4 S
SMILES:	c1(S(=O)(=O)N)ccc(cc1)OCC(CNC(C)C)O
InChi:	InChI=1S/C12H20N2O4S/c1-9(2)14-7-10(15)8-18-11-3-5-12(6-4-11)19(13,16)17/h3-6,9-10,14-15H,7-8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
Synonyms:	aryloxy-2-hydroxypropylammine sulfonamide
Definition date:	2017-08-02
Last modified:	2020-06-17
Release date:	2018-08-01
Identifier:	4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide

LJ4

LJ4
Name:	2,6-dibromo-4-phenoxyphenol
Formula:	C12 H8 Br2 O2
SMILES:	Brc2cc(Oc1ccccc1)cc(Br)c2O
InChi:	InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H
Synonyms:	1,3-Dibromo-2-hydroxy-5-phenoxybenzene
Definition date:	2008-03-25
Last modified:	2020-06-17
Identifier:	2,6-dibromo-4-phenoxyphenol

9KL

9KL
Name:	(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
Formula:	C16 H14 O3
SMILES:	c1cc(C(C)C(=O)O)cc(c1)C(=O)c2ccccc2
InChi:	InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
Synonyms:	Dexketoprofen
Definition date:	2018-05-21
Last modified:	2020-06-17
Release date:	2019-03-13
Identifier:	(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid

9V5

9V5
Name:	4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene
Formula:	C12 H8 Cl N O4 S
SMILES:	[O-][N+](=O)c1cc(Cl)ccc1[S](=O)(=O)c2ccccc2
InChi:	InChI=1S/C12H8ClNO4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8H
Synonyms:	BIS-TRIS BUFFER
Definition date:	2017-07-15
Last modified:	2020-06-17
Release date:	2017-10-25
Identifier:	4-chloranyl-2-nitro-1-(phenylsulfonyl)benzene

2R5

2R5
Name:	N-tert-butyl-3-{[5-methyl-2-({4-[2-(1H-pyrrol-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
Formula:	C27 H32 N6 O3 S
SMILES:	O=S(=O)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCn3cccc3)cc4
InChi:	InChI=1S/C27H32N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h5-15,18-19,32H,16-17H2,1-4H3,(H2,28,29,30,31)
Synonyms:	TG101348
Definition date:	2014-01-10
Last modified:	2020-06-17
Release date:	2014-03-05
Identifier:	N-tert-butyl-3-{[5-methyl-2-({4-[2-(1H-pyrrol-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide

M28

M28
Name:	3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID
Formula:	C9 H11 N O4 S
SMILES:	O=S(=O)(c1ccc(cc1)CCC(=O)O)N
InChi:	InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
Synonyms:	P-CARBOXYETHYLBENZENESULFONAMIDE
Definition date:	2006-10-27
Last modified:	2020-06-17
Identifier:	3-(4-sulfamoylphenyl)propanoic acid

2XM

2XM
Name:	2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol)
Formula:	C21 H27 N5 O4 S2
SMILES:	OCCOc3c(OCCO)cc(c1nc(c(s1)CCC)CSc2nc(N)cc(n2)N)cc3
InChi:	InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26)
Synonyms:	2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol
Definition date:	2014-04-08
Last modified:	2020-06-17
Release date:	2014-11-05
Identifier:	2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol

326

326
Name:	2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID
Formula:	C18 H16 N4 O9 S2
SMILES:	O=S(=O)(O)c3cc(/N=N/c2c(nn(c1c(cc(cc1)S(=O)(=O)O)C)c2O)C)c(C(=O)O)cc3
InChi:	InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+
Synonyms:	2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID
Definition date:	2004-06-17
Last modified:	2020-06-17
Identifier:	2-{(E)-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl}-4-sulfobenzoic acid

334

334
Name:	2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE
Formula:	C15 H13 Br N4 O
SMILES:	Brc3cc(cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c3[O-])C
InChi:	InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,21H,1H3,(H3,17,18)(H,19,20)
Synonyms:	CRA_9334
Definition date:	2003-03-14
Last modified:	2020-06-17
Identifier:	2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-6-bromo-4-methylphenolate

MDW

MDW
Name:	(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE
Formula:	C18 H20 N2 O7 S
SMILES:	O=S(=O)(c1ccc(OC)cc1)N3C(c2c(cc(O)c(OC)c2)CC3)C(=O)NO
InChi:	InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1
Synonyms:	6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAMIDE
Definition date:	2006-02-09
Last modified:	2020-06-17
Identifier:	(1R)-N,6-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

1PB

1PB
Name:	1,4-DIPHENYL-2-BUTENE
Formula:	C16 H16
SMILES:	C(=C/c1ccccc1)CCc2ccccc2
InChi:	InChI=1S/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+
Synonyms:	[(1E)-4-PHENYLBUT-1-ENYL]BENZENE
Definition date:	2003-07-08
Last modified:	2020-06-17
Identifier:	1,1'-(1E)-but-1-ene-1,4-diyldibenzene

MEL

MEL
Name:	[((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO)CARBONYL]AZETIDINYL}-1-CYCLOHEXYL-2-OXOETHYL)AMINO]ACETIC ACID
Formula:	C22 H31 N5 O4
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)O)C2CCCCC2)CC3
InChi:	InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
Synonyms:	MELAGATRAN (ASTRA-ZENECA)
Definition date:	2001-10-23
Last modified:	2020-06-17
Identifier:	N-[(1R)-2-{(2S)-2-[(4-carbamimidoylbenzyl)carbamoyl]azetidin-1-yl}-1-cyclohexyl-2-oxoethyl]glycine

MRE

MRE
Name:	2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID
Formula:	C15 H15 N3 O2
SMILES:	O=C(O)c2ccccc2/N=N/c1ccc(N(C)C)cc1
InChi:	InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+
Synonyms:	METHYL RED
Definition date:	2007-08-23
Last modified:	2020-06-17
Identifier:	2-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid

42T

42T
Name:	3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide
Formula:	C21 H15 Cl2 F3 N4 O2
SMILES:	Clc3cccc(Cl)c3NC(=O)Nc2cc(C(=Nc1ccccc1)/NO)cc(c2)C(F)(F)F
InChi:	InChI=1S/C21H15Cl2F3N4O2/c22-16-7-4-8-17(23)18(16)29-20(31)28-15-10-12(9-13(11-15)21(24,25)26)19(30-32)27-14-5-2-1-3-6-14/h1-11,32H,(H,27,30)(H2,28,29,31)
Synonyms:	CBR-9379
Definition date:	2015-01-23
Last modified:	2020-06-17
Release date:	2015-07-22
Identifier:	3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide

478

478
Name:	{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
Formula:	C25 H35 N3 O6 S
SMILES:	O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3
InChi:	InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
Synonyms:	Amprenavir
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	(3S)-tetrahydrofuran-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

0ZG

0ZG
Name:	3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
Formula:	C22 H28 N4 O3 S
SMILES:	O=C(N1CCCCC1)C(NS(=O)(=O)c2ccc(cc2)C)Cc3cccc(C(=[N@H])N)c3
InChi:	InChI=1S/C22H28N4O3S/c1-16-8-10-19(11-9-16)30(28,29)25-20(22(27)26-12-3-2-4-13-26)15-17-6-5-7-18(14-17)21(23)24/h5-11,14,20,25H,2-4,12-13,15H2,1H3,(H3,23,24)/t20-/m0/s1
Synonyms:	4-TAPAP
Definition date:	2008-08-05
Last modified:	2020-06-17
Identifier:	3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzenecarboximidamide

11W

11W
Name:	(4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid
Formula:	C20 H21 N3 O4
SMILES:	O=C(O)C(N)CC(C(=O)O)C/C=C/c2ccc(/N=N/c1ccccc1)cc2
InChi:	InChI=1S/C20H21N3O4/c21-18(20(26)27)13-15(19(24)25)6-4-5-14-9-11-17(12-10-14)23-22-16-7-2-1-3-8-16/h1-5,7-12,15,18H,6,13,21H2,(H,24,25)(H,26,27)/b5-4+,23-22+/t15-,18+/m1/s1
Synonyms:	trans-GluAzo
Definition date:	2012-10-01
Last modified:	2020-06-17
Release date:	2013-09-25
Identifier:	(4R)-4-[(2E)-3-{4-[(E)-phenyldiazenyl]phenyl}prop-2-en-1-yl]-L-glutamic acid

13X

13X
Name:	benzene-1,3,5-triol
Formula:	C6 H6 O3
SMILES:	Oc1cc(O)cc(O)c1
InChi:	InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
Synonyms:	Phloroglucinol
Definition date:	2012-10-05
Last modified:	2020-06-17
Release date:	2012-10-19
Identifier:	benzene-1,3,5-triol

NSE

NSE
Name:	3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
Formula:	C14 H8 N4 O
SMILES:	N#Cc3cccc(c1nc(no1)c2cnccc2)c3
InChi:	InChI=1S/C14H8N4O/c15-8-10-3-1-4-11(7-10)14-17-13(18-19-14)12-5-2-6-16-9-12/h1-7,9H
Synonyms:	NS9283
Definition date:	2013-12-26
Last modified:	2020-06-17
Release date:	2014-07-08
Identifier:	3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

NUF

NUF
Name:	[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappa O}(2-)]nickel (II)
Formula:	C34 H38 F2 N4 Ni O4
SMILES:	Fc8cc3c(N5=Cc7c(O[Ni]54Oc2cc(OCCN1CCCCC1)ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F
InChi:	InChI=1S/C34H40F2N4O4.Ni/c35-29-21-31(37-23-25-7-9-27(19-33(25)41)43-17-15-39-11-3-1-4-12-39)32(22-30(29)36)38-24-26-8-10-28(20-34(26)42)44-18-16-40-13-5-2-6-14-40
Synonyms:	N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Nickel (II)
Definition date:	2011-03-03
Last modified:	2020-06-17
Identifier:	[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]nickel

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數據於2024-09-11公開中

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