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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

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

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

BFT

BFT
Name:	S-BENZOYLTHIAMINE O-MONOPHOSPHATE
Formula:	C19 H25 N4 O6 P S
SMILES:	O=P(O)(O)OCCC(SC(=O)c1ccccc1)C(N(C=O)Cc2cnc(nc2N)C)C
InChi:	InChI=1S/C19H25N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12-13,17H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/t13-,17+/m0/s1
Synonyms:	BENFOTIAMINE
Definition date:	2006-07-20
Last modified:	2020-06-17
Identifier:	2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-1,2,4-trideoxy-3-S-(phenylcarbonyl)-5-O-phosphono-3-thio-D-erythro-pentitol

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

20V

20V
Name:	3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid
Formula:	C18 H15 N4 O14 P S2
SMILES:	O=S(=O)(O)c3c2cc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc(c2cc([N+]([O-])=O)c3)S(=O)(=O)O
InChi:	InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/b21-20+
Synonyms:	PPNDS
Definition date:	2013-08-13
Last modified:	2020-06-17
Release date:	2014-02-12
Identifier:	3-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]-7-nitronaphthalene-1,5-disulfonic acid

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

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

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

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

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

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

623

623
Name:	3,3'-[3,5-DIFLUORO-4-METHYL-2,6-PYRIDYLENEBIS(OXY)]-BIS(BENZENECARBOXIMIDAMIDE)
Formula:	C20 H18 F2 N5 O2
SMILES:	Fc3c(Oc1cc(C(=[N@H])N)ccc1)[nH+]c(Oc2cccc(C(=[N@H])N)c2)c(F)c3C
InChi:	InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1
Synonyms:	ZK-805623
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	2,6-bis(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridinium

65B

65B
Name:	4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE
Formula:	C20 H15 Br N6 O
SMILES:	N#Cc3cc(c(Oc1nc(nc(c1Br)N)Nc2ccc(C#N)cc2)c(c3)C)C
InChi:	InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
Synonyms:	Etravine
Definition date:	2004-04-15
Last modified:	2020-06-17
Identifier:	4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

CEL

CEL
Name:	4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE
Formula:	C17 H14 F3 N3 O2 S
SMILES:	O=S(=O)(c3ccc(n1nc(cc1c2ccc(cc2)C)C(F)(F)F)cc3)N
InChi:	InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
Synonyms:	CELECOXIB
Definition date:	2003-03-20
Last modified:	2020-06-17
Identifier:	4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide

COX

COX
Name:	4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE
Formula:	C16 H14 N2 O3 S
SMILES:	O=S(=O)(N)c3ccc(c2c(onc2c1ccccc1)C)cc3
InChi:	InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
Synonyms:	VALDECOXIB
Definition date:	2005-09-02
Last modified:	2020-06-17
Identifier:	4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide

586

586
Name:	N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANES ULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE
Formula:	C43 H51 F2 N5 O9 S
SMILES:	O=C(NCc1ccccc1)C(NC(=O)C(OC)CC(O)C(NC(=O)c3cc(C(=O)NC(c2ccccc2)C)cc(N(C)S(=O)(=O)C)c3)COc4cc(F)cc(F)c4)C(C)C
InChi:	InChI=1S/C43H51F2N5O9S/c1-26(2)39(43(55)46-24-28-13-9-7-10-14-28)49-42(54)38(58-5)23-37(51)36(25-59-35-21-32(44)20-33(45)22-35)48-41(53)31-17-30(18-34(19-31)50(4)60(6,56)57)40(52)47-27(3)29-15-11-8-12-16-29/h7-22,26-27,36-39,51H,23-25H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t27-,36+,37+,38-,39+/m1/s1
Synonyms:	N-{(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-1-[(3,5-difluorophenoxy)methyl]-2-hydroxy-4-methoxy-5- oxopentyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Definition date:	2008-10-07
Last modified:	2020-06-17
Identifier:	N-{(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-1-[(3,5-difluorophenoxy)methyl]-2-hydroxy-4-methoxy-5-oxopentyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (non-preferred name)

3RD

3RD
Name:	4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid
Formula:	C15 H14 N3 O8 P
SMILES:	O=C(O)c2ccc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc2
InChi:	InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+
Synonyms:	FOBISIN101
Definition date:	2011-05-21
Last modified:	2020-06-17
Identifier:	4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid

71C

71C
Name:	5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
Formula:	C33 H27 N O8
SMILES:	c1(c(cc(C(O)=O)c(c1)C(=O)O)C(O)=O)C(=O)N(Cc2cccc(c2)Oc3ccccc3)C4CCCc5ccccc45
InChi:	InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
Synonyms:	antagonist A-317491
Definition date:	2016-08-10
Last modified:	2020-06-17
Release date:	2016-10-05
Identifier:	5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid

72E

72E
Name:	4-(2-methylphenyl)-benzenesulfonamide
Formula:	C13 H13 N O2 S
SMILES:	Cc1c(cccc1)c2ccc(S(=O)(=O)N)cc2
InChi:	InChI=1S/C13H13NO2S/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)17(14,15)16/h2-9H,1H3,(H2,14,15,16)
Synonyms:	2'-methyl[1,1'-biphenyl]-4-sulfonamide
Definition date:	2016-08-15
Last modified:	2020-06-17
Release date:	2016-12-21
Identifier:	2'-methyl[1,1'-biphenyl]-4-sulfonamide

72G

72G
Name:	4-(3-formylphenyl)-benzenesulfonamide
Formula:	C13 H11 N O3 S
SMILES:	O=Cc1cc(ccc1)c2ccc(S(=O)(=O)N)cc2
InChi:	InChI=1S/C13H11NO3S/c14-18(16,17)13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15/h1-9H,(H2,14,16,17)
Synonyms:	3'-formyl[1,1'-biphenyl]-4-sulfonamide
Definition date:	2016-08-15
Last modified:	2020-06-17
Release date:	2016-12-21
Identifier:	3'-formyl[1,1'-biphenyl]-4-sulfonamide

72H

72H
Name:	4-(3-quinolinyl)-benzenesulfonamide
Formula:	C15 H12 N2 O2 S
SMILES:	c2c1ccccc1ncc2c3ccc(S(=O)(=O)N)cc3
InChi:	InChI=1S/C15H12N2O2S/c16-20(18,19)14-7-5-11(6-8-14)13-9-12-3-1-2-4-15(12)17-10-13/h1-10H,(H2,16,18,19)
Synonyms:	4-(quinolin-3-yl)benzene-1-sulfonamide
Definition date:	2016-08-15
Last modified:	2020-06-17
Release date:	2016-12-21
Identifier:	4-(quinolin-3-yl)benzene-1-sulfonamide

75D

75D
Name:	2,4,6-tri(propan-2-yl)benzenesulfonic acid
Formula:	C15 H24 O3 S
SMILES:	O=S(=O)(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChi:	InChI=1S/C15H24O3S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,16,17,18)
Synonyms:	2,4,6-triisopropylbenzenesulfonic acid
Definition date:	2013-12-13
Last modified:	2020-06-17
Release date:	2014-11-19
Identifier:	2,4,6-tri(propan-2-yl)benzenesulfonic acid

BZN

BZN
Name:	N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide
Formula:	C23 H32 N2 O3 S
SMILES:	O=S(=O)(c1ccccc1)N(CC(C)C)CC3CNCC3COCc2ccccc2
InChi:	InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1
Synonyms:	N-((3R,4R)-4-Benzyloxymethyl-pyrrolidin-3-ylmethyl)-N-isobutyl-benzene sulfonamide
Definition date:	2007-12-05
Last modified:	2020-06-17
Identifier:	N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide

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223532

數據於2024-08-07公開中

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