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BET
BET
表記:TRIMETHYL GLYCINE
組成式:C5 H12 N O2
SMILES:O=C(O)C[N+](C)(C)C
InChi:InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:carboxy-N,N,N-trimethylmethanaminium
BF6
BF6
表記:[(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
組成式:C20 H17 N3 O4
SMILES:C(=C1N=C(CN)N(CC(O)=O)C1=O)c3ccc(C(c2ccccc2)=O)cc3
InChi:InChI=1S/C20H17N3O4/c21-11-17-22-16(20(27)23(17)12-18(24)25)10-13-6-8-15(9-7-13)19(26)14-4-2-1-3-5-14/h1-10H,11-12,21H2,(H,24,25)/b16-10-
別名:PEPTIDE DERIVED CHROMOPHORE
定義日:2018-12-20
最終更新日:2023-11-03
公開日:2019-01-30
識別子（ID）:[(4Z)-2-(aminomethyl)-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
BF9
BF9
表記:[(4Z)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
組成式:C22 H21 N3 O5
SMILES:c1ccccc1C(c3ccc(C=C2C(N(C(C(C(O)C)N)=N2)CC(=O)O)=O)cc3)=O
InChi:InChI=1S/C22H21N3O5/c1-13(26)19(23)21-24-17(22(30)25(21)12-18(27)28)11-14-7-9-16(10-8-14)20(29)15-5-3-2-4-6-15/h2-11,13,19,26H,12,23H2,1H3,(H,27,28)/b17-11-/t13-,19-/m0/s1
別名:PEPTIDE DERIVED CHROMOPHORE
定義日:2018-12-19
最終更新日:2023-11-03
公開日:2019-01-30
識別子（ID）:[(4Z)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
LKI
LKI
表記:3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide
組成式:C12 H11 Cl N2 O2 S
SMILES:O=S(=O)(Nc1cnccc1C)c1cccc(Cl)c1
InChi:InChI=1S/C12H11ClN2O2S/c1-9-5-6-14-8-12(9)15-18(16,17)11-4-2-3-10(13)7-11/h2-8,15H,1H3
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:3-chloro-N-(4-methylpyridin-3-yl)benzene-1-sulfonamide
LQU
LQU
表記:3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile
組成式:C18 H16 N2 O
SMILES:N#Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O
InChi:InChI=1S/C18H16N2O/c1-13(21)20-11-16-6-2-3-8-17(16)18(12-20)15-7-4-5-14(9-15)10-19/h2-9,18H,11-12H2,1H3/t18-/m1/s1
定義日:2023-08-15
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile
MN2
MN2
表記:1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE
組成式:C11 H17 N2 O2
SMILES:O=C(O)CCNCc1ccc(cc1)C[NH3+]
InChi:InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:(4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium
MN7
MN7
表記:1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE
組成式:C12 H17 N O2
SMILES:O=C(O)c1ccc(cc1)CNCC(C)C
InChi:InChI=1S/C12H17NO2/c1-9(2)7-13-8-10-3-5-11(6-4-10)12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:4-{[(2-methylpropyl)amino]methyl}benzoic acid
7SF
7SF
表記:4-chloranyl-3-(trifluoromethyl)benzenesulfonic acid
組成式:C7 H4 Cl F3 O3 S
SMILES:O[S](=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F
InChi:InChI=1S/C7H4ClF3O3S/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11/h1-3H,(H,12,13,14)
定義日:2022-02-28
最終更新日:2023-11-03
公開日:2022-10-05
識別子（ID）:4-chloranyl-3-(trifluoromethyl)benzenesulfonic acid
T70
T70
表記:PF-05089771
組成式:C18 H12 Cl2 F N5 O3 S2
SMILES:Nc1[nH]ncc1c2cc(Cl)ccc2Oc3cc(F)c(cc3Cl)[S](=O)(=O)Nc4cscn4
InChi:InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
別名:4-[2-(5-azanyl-1~{H}-pyrazol-4-yl)-4-chloranyl-phenoxy]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
定義日:2023-04-20
最終更新日:2023-11-01
公開日:2023-06-14
識別子（ID）:4-[2-(5-azanyl-1~{H}-pyrazol-4-yl)-4-chloranyl-phenoxy]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide
L1N
L1N
表記:4-[(~{E})-(7-oxidanyl-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-~{N}-pyridin-2-yl-benzenesulfonamide
組成式:C21 H15 N5 O3 S2
SMILES:Oc1[nH]c2ccc3ncsc3c2c1C=Nc4ccc(cc4)[S](=O)(=O)Nc5ccccn5
InChi:InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,25,27H,(H,22,26)/b23-11+
定義日:2022-11-06
最終更新日:2023-10-27
公開日:2023-11-01
識別子（ID）:4-[(~{E})-(7-oxidanyl-6~{H}-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-~{N}-pyridin-2-yl-benzenesulfonamide
WNK
WNK
表記:N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide
組成式:C27 H31 N5 O4 S
SMILES:CC(C)(C)n1cc(c(n1)c1cc(O)ccc1)c1ccnc(NCCCNS(=O)(=O)c2ccc(O)cc2)c1
InChi:InChI=1S/C27H31N5O4S/c1-27(2,3)32-18-24(26(31-32)20-6-4-7-22(34)16-20)19-12-15-29-25(17-19)28-13-5-14-30-37(35,36)23-10-8-21(33)9-11-23/h4,6-12,15-18,30,33-34H,5,13-14H2,1-3H3,(H,28,29)
定義日:2022-10-03
最終更新日:2023-10-13
公開日:2023-10-18
識別子（ID）:N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide
WQK
WQK
表記:N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
組成式:C22 H25 N5 O3 S
SMILES:CC1CCCN1C(=O)c1cc2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1
InChi:InChI=1S/C22H25N5O3S/c1-14-11-18(31(29,30)23-3)8-9-19(14)25-22-24-13-17-7-6-16(12-20(17)26-22)21(28)27-10-4-5-15(27)2/h6-9,11-13,15,23H,4-5,10H2,1-3H3,(H,24,25,26)/t15-/m0/s1
定義日:2022-10-13
最終更新日:2023-10-13
公開日:2023-10-18
識別子（ID）:N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
XRB
XRB
表記:5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
組成式:C27 H27 N7 O3 S
SMILES:O=S(C)(=O)N1CCN(CC1)c1ccc(Nc2nc(Oc3c(C)cc(C=CC#N)cc3C)ccn2)cc1C#N
InChi:InChI=1S/C27H27N7O3S/c1-19-15-21(5-4-9-28)16-20(2)26(19)37-25-8-10-30-27(32-25)31-23-6-7-24(22(17-23)18-29)33-11-13-34(14-12-33)38(3,35)36/h4-8,10,15-17H,11-14H2,1-3H3,(H,30,31,32)/b5-4+
定義日:2022-12-06
最終更新日:2023-10-13
公開日:2023-10-18
識別子（ID）:5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile
ZVJ
ZVJ
表記:Fenoterol
組成式:C17 H21 N O4
SMILES:Oc1cc(cc(O)c1)C(O)CNC(C)Cc1ccc(O)cc1
InChi:InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m0/s1
定義日:2023-04-06
最終更新日:2023-10-13
公開日:2023-10-18
識別子（ID）:5-[(1S)-1-hydroxy-2-{[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl]benzene-1,3-diol
X1D
X1D
表記:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
組成式:C28 H21 F6 N O4 S
SMILES:O=S(=O)(N(Cc1ccc(Oc2ccccc2)cc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChi:InChI=1S/C28H21F6NO4S/c29-27(30,31)26(36,28(32,33)34)21-13-15-22(16-14-21)35(40(37,38)25-9-5-2-6-10-25)19-20-11-17-24(18-12-20)39-23-7-3-1-4-8-23/h1-18,36H,19H2
定義日:2023-05-31
最終更新日:2023-10-06
公開日:2023-10-11
識別子（ID）:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
RUC
RUC
表記:(eta6-benzene)ruthenium
組成式:C6 H6 Ru
SMILES:[Ru].C1=CC=CC=C1
InChi:InChI=1S/C6H6.Ru/c1-2-4-6-5-3-1
定義日:2008-06-09
最終更新日:2023-09-23
XX2
XX2
表記:1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
組成式:C6 H4 N O4
SMILES:O=[N+]([O-])C1=CC(O)C(=O)C=C1
InChi:InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,6,9H/t6-/m1/s1
定義日:2006-10-05
最終更新日:2023-09-23
識別子（ID）:(6R)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-one
RBU
RBU
表記:RUTHEMIUM BIS(2,2'-BIPYRIDINE)-2-IMIDAZOLE
組成式:C23 H20 N6 Ru
SMILES:[Ru].[nH]1ccnc1.c2ccc(nc2)c3ccccn3.c4ccc(nc4)c5ccccn5
InChi:InChI=1S/2C10H8N2.C3H4N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10
定義日:1999-07-08
最終更新日:2023-09-23
識別子（ID）:1~{H}-imidazol-3-yl-bis(2-pyridin-2-ylpyridin-1-yl)ruthenium
WLE
WLE
表記:4-[(3-methoxyphenyl)carbamamido]benzene-1-sulfonamide
組成式:C14 H15 N3 O4 S
SMILES:O=S(N)(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)cc1
InChi:InChI=1S/C14H15N3O4S/c1-21-12-4-2-3-11(9-12)17-14(18)16-10-5-7-13(8-6-10)22(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
定義日:2022-09-27
最終更新日:2023-09-22
公開日:2023-09-27
識別子（ID）:4-[(3-methoxyphenyl)carbamamido]benzene-1-sulfonamide
VYT
VYT
表記:Azo-Combretastatin A4 (trans)
組成式:C16 H18 N2 O5
SMILES:COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2
InChi:InChI=1S/C16H18N2O5/c1-20-13-6-5-10(7-12(13)19)17-18-11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9,19H,1-4H3/b18-17+
別名:2-methoxy-5-[(E)-(3,4,5-trimethoxyphenyl)diazenyl]phenol
定義日:2023-09-20
最終更新日:2023-09-22
公開日:2023-09-27
識別子（ID）:2-methoxy-5-[(~{E})-(3,4,5-trimethoxyphenyl)diazenyl]phenol
CKF
CKF
表記:3-[[5-(cyclopenten-1-yl)-2-(methylcarbamoyl)phenyl]sulfamoyl]benzenesulfonic acid
組成式:C19 H20 N2 O6 S2
SMILES:CNC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3
InChi:InChI=1S/C19H20N2O6S2/c1-20-19(22)17-10-9-14(13-5-2-3-6-13)11-18(17)21-28(23,24)15-7-4-8-16(12-15)29(25,26)27/h4-5,7-12,21H,2-3,6H2,1H3,(H,20,22)(H,25,26,27)
定義日:2022-04-04
最終更新日:2023-09-22
公開日:2023-09-27
識別子（ID）:3-[[5-(cyclopenten-1-yl)-2-(methylcarbamoyl)phenyl]sulfamoyl]benzenesulfonic acid
H5X
H5X
表記:3-[[5-(cyclopenten-1-yl)-2-methoxycarbonyl-phenyl]sulfamoyl]benzenesulfonic acid
組成式:C19 H19 N O7 S2
SMILES:COC(=O)c1ccc(cc1N[S](=O)(=O)c2cccc(c2)[S](O)(=O)=O)C3=CCCC3
InChi:InChI=1S/C19H19NO7S2/c1-27-19(21)17-10-9-14(13-5-2-3-6-13)11-18(17)20-28(22,23)15-7-4-8-16(12-15)29(24,25)26/h4-5,7-12,20H,2-3,6H2,1H3,(H,24,25,26)
定義日:2022-05-20
最終更新日:2023-09-22
公開日:2023-09-27
識別子（ID）:3-[[5-(cyclopenten-1-yl)-2-methoxycarbonyl-phenyl]sulfamoyl]benzenesulfonic acid
HJ6
HJ6
表記:3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid
組成式:C29 H29 N7 O9 S2
SMILES:CNC(=O)c1ccc2n(CC3CN(C3)[S](=O)(=O)c4cccc(c4)[S](O)(=O)=O)c(nc2c1)c5oc(Cn6nc(C)c(c6C)[N+]([O-])=O)cc5
InChi:InChI=1S/C29H29N7O9S2/c1-17-27(36(38)39)18(2)35(32-17)16-21-8-10-26(45-21)28-31-24-11-20(29(37)30-3)7-9-25(24)34(28)15-19-13-33(14-19)46(40,41)22-5-4-6-23(12-22)47(42,43)44/h4-12,19H,13-16H2,1-3H3,(H,30,37)(H,42,43,44)
定義日:2022-05-26
最終更新日:2023-09-22
公開日:2023-09-27
識別子（ID）:3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid
IBL
IBL
表記:Azo-Combretastatin A4 (cis)
組成式:C16 H18 N2 O5
SMILES:COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2
InChi:InChI=1S/C16H18N2O5/c1-20-13-6-5-10(7-12(13)19)17-18-11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9,19H,1-4H3
別名:2-methoxy-5-[(Z)-(3,4,5-trimethoxyphenyl)diazenyl]phenol
定義日:2022-03-08
最終更新日:2023-09-20
公開日:2023-02-22
識別子（ID）:2-methoxy-5-[(3,4,5-trimethoxyphenyl)diazenyl]phenol
A0X
A0X
表記:4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
組成式:C35 H32 F3 N7 O3
SMILES:Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCCCCNC(=O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C(F)(F)F
InChi:InChI=1S/C35H32F3N7O3/c1-22-20-44(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-33(46)30-18-29-14-24(23(30)2)8-9-27-19-40-32-11-10-31(43-45(27)32)34(47)39-12-6-4-3-5-7-13-48-29/h10-11,14-21H,3-7,12-13H2,1-2H3,(H,39,47)(H,42,46)
定義日:2023-05-10
最終更新日:2023-09-15
公開日:2023-09-20

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