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C93
C93
表記:3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid
組成式:C13 H15 N O5
SMILES:O=C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O
InChi:InChI=1S/C13H15NO5/c15-8-4-6-14(7-5-8)10-3-1-2-9(12(16)17)11(10)13(18)19/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)
別名:3-(4-hydroxypiperidine-1-yl) phthalic acid
定義日:2014-08-19
最終更新日:2021-03-01
公開日:2014-10-15
識別子（ID）:3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid
C9P
C9P
表記:4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
組成式:C17 H14 B N O8 S3
SMILES:O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cc(B(O)O)ccc2C(=O)O)c3ccccc3
InChi:InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)
別名:3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBOXY-PHENYLBORONIC ACID
定義日:2007-12-20
最終更新日:2021-03-01
識別子（ID）:4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
TNL
TNL
表記:2,4,6-TRINITROTOLUENE
組成式:C7 H5 N3 O6
SMILES:O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1C)[N+]([O-])=O
InChi:InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
別名:TNT
定義日:2002-02-27
最終更新日:2021-03-01
識別子（ID）:2-methyl-1,3,5-trinitrobenzene
GMN
GMN
表記:2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]
組成式:C30 H60 N3 O3
SMILES:O(c1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)CC[N+](CC)(CC)CC
InChi:InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
別名:GALLAMINE
定義日:2002-12-11
最終更新日:2021-03-01
識別子（ID）:2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris(N,N,N-triethylethanaminium)
J43
J43
表記:4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide
組成式:C12 H11 Cl N4 O3 S2
SMILES:O=S(=O)(N)c2ccc(Nc1nc(SC)nc(Cl)c1C=O)cc2
InChi:InChI=1S/C12H11ClN4O3S2/c1-21-12-16-10(13)9(6-18)11(17-12)15-7-2-4-8(5-3-7)22(14,19)20/h2-6H,1H3,(H2,14,19,20)(H,15,16,17)
別名:4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]benzenesulfonamide
定義日:2010-04-22
最終更新日:2021-03-01
識別子（ID）:4-{[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}benzenesulfonamide
J75
J75
表記:4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide
組成式:C18 H18 N6 O4 S
SMILES:O=S(=O)(N)c1ccc(cc1)CNc3ncnc(NCc2ccccc2)c3[N+]([O-])=O
InChi:InChI=1S/C18H18N6O4S/c19-29(27,28)15-8-6-14(7-9-15)11-21-18-16(24(25)26)17(22-12-23-18)20-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,19,27,28)(H2,20,21,22,23)
別名:4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
定義日:2010-04-22
最終更新日:2021-03-01
識別子（ID）:4-({[6-(benzylamino)-5-nitropyrimidin-4-yl]amino}methyl)benzenesulfonamide
4FZ
4FZ
表記:4-formylbenzenecarboximidamide
組成式:C8 H8 N2 O
SMILES:NC(=N)c1ccc(C=O)cc1
InChi:InChI=1S/C8H8N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5H,(H3,9,10)
別名:4-formylbenzimidamide
定義日:2009-11-19
最終更新日:2021-03-01
識別子（ID）:4-methanoylbenzenecarboximidamide
AES
AES
表記:4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE
組成式:C8 H10 F N O2 S
SMILES:O=S(F)(=O)c1ccc(cc1)CCN
InChi:InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
別名:AEBSF
定義日:2005-09-27
最終更新日:2021-03-01
識別子（ID）:4-(2-aminoethyl)benzenesulfonyl fluoride
AF9
AF9
表記:5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide
組成式:C14 H19 N5 O4 S
SMILES:COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1[S](N)(=O)=O
InChi:InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)
別名:AF-219
定義日:2017-12-05
最終更新日:2021-03-01
公開日:2018-04-04
識別子（ID）:5-[2,4-bis(azanyl)pyrimidin-5-yl]oxy-2-methoxy-4-propan-2-yl-benzenesulfonamide
907
907
表記:2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE
組成式:C16 H14 Br N3 O
SMILES:Brc3cc(cc(c2cc1cc(ccc1n2)C(=[NH2+])N)c3[O-])C
InChi:InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
別名:CRA_9076
定義日:2003-03-14
最終更新日:2021-03-01
識別子（ID）:2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-bromo-4-methylphenolate
949
949
表記:4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide
組成式:C18 H16 F N O4 S
SMILES:CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O
InChi:InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
別名:Polmacoxib
定義日:2016-07-22
最終更新日:2021-03-01
公開日:2017-05-24
識別子（ID）:4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide
950
950
表記:2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE
組成式:C18 H19 F N4 O2
SMILES:[O-]c3c(OCC(C)C)cccc3c2nc1cc(c(F)cc1n2)C(=[NH2+])N
InChi:InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
別名:CRA_10950
定義日:2003-03-14
最終更新日:2021-03-01
識別子（ID）:2-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-(2-methylpropoxy)phenolate
991
991
表記:2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZENOLATE
組成式:C20 H20 Cl N3 O2
SMILES:[O-]c4c(OC1CCCC1)cccc4c3cc2cc(c(Cl)cc2n3)C(=[NH2+])N
InChi:InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
別名:CRA_10991
定義日:2003-03-14
最終更新日:2021-03-01
識別子（ID）:2-{5-[amino(iminio)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)phenolate
CGO
CGO
表記:sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)
組成式:C32 H22 N6 Na2 O6 S2
SMILES:[Na+][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(/N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+])N)cc4)c(N)c6c5cccc6
InChi:InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34
別名:congo red
定義日:2011-04-21
最終更新日:2021-03-01
識別子（ID）:mu-{3,3'-[biphenyl-4,4'-diyldi(E)diazene-2,1-diyl]bis(4-aminonaphthalene-1-sulfonato-kappaO)(2-)}disodium
D19
D19
表記:2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN
組成式:C24 H28 N4 O
SMILES:o1c(ccc1c2ccc(cc2)C(N)NC3CC3)c4ccc(cc4)C(N)NC5CC5
InChi:InChI=1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+
別名:FURAMIDINE DERIVATIVE
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopropylmethanediamine)
KN9
KN9
表記:N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide
組成式:C26 H29 Cl N2 O4 S
SMILES:CN(Cc1ccccc1N(CCO)S(c2ccc(OC)cc2)(=O)=O)CC=Cc3ccc(cc3)Cl
InChi:InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+
別名:N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide
定義日:2018-08-21
最終更新日:2021-03-01
公開日:2019-08-28
識別子（ID）:N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide
KPW
KPW
表記:4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide
組成式:C25 H26 N6 O2 S
SMILES:Cc1cccc(n1)c2nn3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)(=O)=O)c4
InChi:InChI=1S/C25H26N6O2S/c1-16-5-4-6-20(28-16)24-23(21-14-25(2,3)15-31(21)30-24)17-11-12-27-22(13-17)29-18-7-9-19(10-8-18)34(26,32)33/h4-13H,14-15H2,1-3H3,(H,27,29)(H2,26,32,33)
別名:I39LT379
定義日:2019-06-13
最終更新日:2021-03-01
公開日:2020-06-03
識別子（ID）:4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide
0T3
0T3
表記:4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
組成式:C14 H13 N3
SMILES:N#Cc1ccc(cc1)C3n2cncc2CCC3
InChi:InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1
別名:fadrozole
定義日:2012-05-30
最終更新日:2021-03-01
公開日:2013-01-25
識別子（ID）:4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile
EDH
EDH
表記:N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide
組成式:C18 H18 N4 O2
SMILES:C(c3cccc(C(=O)/N=C1Nc2c(N1CCC)cccc2)c3)(=O)N
InChi:InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
別名:EDHS-206
定義日:2017-05-17
最終更新日:2021-03-01
公開日:2017-08-30
識別子（ID）:N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene)benzene-1,3-dicarboxamide
FTE
FTE
表記:phenylisothiocyanate
組成式:C7 H5 N S
SMILES:S=C=Nc1ccccc1
InChi:InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
別名:isothiocyanatobenzene
定義日:2011-02-01
最終更新日:2021-03-01
識別子（ID）:isothiocyanatobenzene
FYP
FYP
表記:ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
組成式:C15 H14 F N3 O3
SMILES:CCOC(c3c2CN(C(c1c(ccc(c1)F)n2cn3)=O)C)=O
InChi:InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
別名:Flumazenil
定義日:2018-04-25
最終更新日:2021-03-01
公開日:2018-06-27
識別子（ID）:ethyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
3O5
3O5
表記:4-(4-sulfamoyl-phenoxy)-butylammonium
組成式:C10 H16 N2 O3 S
SMILES:O=S(=O)(N)c1ccc(OCCCCN)cc1
InChi:InChI=1S/C10H16N2O3S/c11-7-1-2-8-15-9-3-5-10(6-4-9)16(12,13)14/h3-6H,1-2,7-8,11H2,(H2,12,13,14)
別名:4-(4-aminobutoxy)benzenesulfonamide
定義日:2014-09-26
最終更新日:2021-03-01
公開日:2015-04-15
識別子（ID）:4-(4-aminobutoxy)benzenesulfonamide
LNR
LNR
表記:L-NOREPINEPHRINE
組成式:C8 H11 N O3
SMILES:Oc1ccc(cc1O)C(O)CN
InChi:InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
別名:NORADRENALINE
定義日:2001-03-28
最終更新日:2021-03-01
識別子（ID）:4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
3QM
3QM
表記:[(2R)-2-nitrosopropyl]benzene
組成式:C9 H11 N O
SMILES:O=NC(Cc1ccccc1)C
InChi:InChI=1S/C9H11NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3/t8-/m1/s1
別名:2-nitroso-1-phenylpropane
定義日:2014-10-08
最終更新日:2021-03-01
公開日:2017-05-10
識別子（ID）:[(2R)-2-nitrosopropyl]benzene
LRD
LRD
表記:2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
組成式:C19 H12 Cl2 O5 S
SMILES:ClC3=CC(=C(/c1ccc(O)c(Cl)c1)c2ccccc2S(=O)(=O)O)C=CC3=O
InChi:InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+
別名:Chlorophenol Red
定義日:2013-10-23
最終更新日:2021-03-01
公開日:2013-10-30
識別子（ID）:2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid

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