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EPR
EPR
表記:{5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
組成式:C15 H13 N O3 S2
SMILES:S=C1S/C(C(=O)N1CC(=O)O)=C/C(=C/c2ccccc2)C
InChi:InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8?
別名:Epalrestat
定義日:2013-03-25
最終更新日:2021-03-01
公開日:2013-10-23
識別子（ID）:{(5E)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid
ERO
ERO
表記:5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C7 H6 N2 O4
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)/C=C
InChi:InChI=1S/C7H6N2O4/c1-2-3-4(6(11)12)8-7(13)9-5(3)10/h2H,1H2,(H,11,12)(H2,8,9,10,13)
別名:5-vinyl-orotic acid
定義日:2012-11-19
最終更新日:2021-03-01
公開日:2013-11-20
識別子（ID）:5-ethenyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ERT
ERT
表記:METHYL (4R)-2-ETHYL-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-4-{[2,3,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-RIBO-HEXOPYRANOSYL]OXY}-1H,2H,3H,4H,6H,11H-TETRACENE-1-CARBOXYLATE
組成式:C31 H37 N O11
SMILES:O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)C(C(=O)OC)C(O)(CC5OC4OC(C(O)C(N(C)C)C4)C)CC
InChi:InChI=1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1
別名:4-METHOXY-E-RHODOMYCIN T
定義日:2004-07-06
最終更新日:2021-03-01
識別子（ID）:methyl (1R,2R,4S)-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
KLV
KLV
表記:4-methylumbelliferyl phosphate
組成式:C10 H9 O6 P
SMILES:O=P(O)(O)Oc2ccc1c(OC(=O)C=C1C)c2
InChi:InChI=1S/C10H9O6P/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H2,12,13,14)
別名:4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate
定義日:2013-05-08
最終更新日:2021-03-01
公開日:2013-05-22
識別子（ID）:4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate
KMP
KMP
表記:3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE
組成式:C15 H10 O6
SMILES:O=C1c3c(OC(=C1O)c2ccc(O)cc2)cc(O)cc3O
InChi:InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
別名:KAEMPHEROL
定義日:2002-07-19
最終更新日:2021-03-01
識別子（ID）:3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
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
0UT
0UT
表記:hydroxy(diphenyl)acetic acid
組成式:C14 H12 O3
SMILES:O=C(O)C(O)(c1ccccc1)c2ccccc2
InChi:InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)
別名:Benzillic acid
定義日:2012-06-22
最終更新日:2021-03-01
公開日:2013-10-30
識別子（ID）:hydroxy(diphenyl)acetic acid
0V4
0V4
表記:(4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside
組成式:C27 H44 O8
SMILES:O(C3C1=C(C(C)C)CCC1(C=C2C(COC)CCC2C(C3O)C)C)C4OC(C(O)C(O)C4O)CO
InChi:InChI=1S/C27H44O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h10,13-15,17,19,21-26,28-32H,6-9,11-12H2,1-5H3/b18-10-/t14-,15-,17+,19-,21-,22-,23+,24-,25-,26-,27-/m1/s1
別名:16-O-Me-Fusicoccin H
定義日:2012-06-28
最終更新日:2021-03-01
公開日:2013-05-08
識別子（ID）:(4R,5R,6R,6aS,9S,9aE,10aR)-5-hydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(propan-2-yl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside
0VT
0VT
表記:6-methylhept-5-en-2-one
組成式:C8 H14 O
SMILES:O=C(C)CCC=C(/C)C
InChi:InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
別名:6-methyl-5-hepten-2-one
定義日:2012-07-13
最終更新日:2021-03-01
公開日:2012-12-28
識別子（ID）:6-methylhept-5-en-2-one
KOV
KOV
表記:(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
組成式:C16 H16 N4 O8 S
SMILES:O=C(O)C=2N3C(=O)C(NC(=O)C(=NOC)/c1occc1)C3SCC=2COC(=O)N
InChi:InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1
別名:Cefuroxime
定義日:2013-05-13
最終更新日:2021-03-01
公開日:2013-06-05
識別子（ID）:(6R,7R)-3-[(carbamoyloxy)methyl]-7-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
0W3
0W3
表記:(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
組成式:C41 H72 O9
SMILES:O=C(O)CCC(C)CC(C)CC(C(=O)CC(=O)C(C)CC(C)C/C=CC(C)C(O)C(C)C(O)CC2OC(C1OC(CC1)(C(O)C)C)(C)CC2)C
InChi:InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,25-33,36-37,39,42,45,48H,12,14-24H2,1-10H3,(H,46,47)/b13-11-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1
別名:Ionomycin
定義日:2012-07-17
最終更新日:2021-03-01
公開日:2013-03-20
識別子（ID）:(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
0WM
0WM
表記:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
組成式:C24 H25 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C
InChi:InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
別名:Afatinib
定義日:2012-07-26
最終更新日:2021-03-01
公開日:2012-08-24
識別子（ID）:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
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
0XE
0XE
表記:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
組成式:C21 H18 O11
SMILES:O=C(O)C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c3)C(O)C(O)C4O
InChi:InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
別名:Baicalin
定義日:2012-09-14
最終更新日:2021-03-01
公開日:2012-11-23
識別子（ID）:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
0XR
0XR
表記:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
組成式:C11 H12 O4
SMILES:O=C(OCC)C=Cc1cc(O)c(O)cc1
InChi:InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
別名:ethyl caffeate
定義日:2012-08-31
最終更新日:2021-03-01
公開日:2012-10-19
識別子（ID）:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
0YR
0YR
表記:(2R,3R,4R)-N,2,3,4,5-pentakis(oxidanyl)pentanamide
組成式:C5 H11 N O6
SMILES:O=C(NO)C(O)C(O)C(O)CO
InChi:InChI=1S/C5H11NO6/c7-1-2(8)3(9)4(10)5(11)6-12/h2-4,7-10,12H,1H2,(H,6,11)/t2-,3-,4-/m1/s1
別名:D-ribonohydroxamate
定義日:2012-09-17
最終更新日:2021-03-01
公開日:2012-10-26
識別子（ID）:(2R,3R,4R)-N,2,3,4,5-pentahydroxypentanamide (non-preferred name)
0YS
0YS
表記:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
組成式:C18 H21 Cl2 N3 O9
SMILES:O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2
InChi:InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1
別名:(-)-kaitocephalin
定義日:2012-09-17
最終更新日:2021-03-01
公開日:2012-10-12
識別子（ID）:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
0Z0
0Z0
表記:N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
組成式:C21 H19 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)Cc2ccccc2)C
InChi:InChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1
別名:TFAP
定義日:2008-07-30
最終更新日:2021-03-01
識別子（ID）:N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
0Z2
0Z2
表記:N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
組成式:C18 H21 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C
InChi:InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1
別名:TFLA
定義日:2008-07-30
最終更新日:2021-03-01
識別子（ID）:N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
0ZI
0ZI
表記:amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
組成式:C25 H39 N6 O3 S
SMILES:O=C(N1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])N
InChi:InChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/p+1/t21-/m0/s1
別名:DAPA
定義日:2008-08-05
最終更新日:2021-03-01
識別子（ID）:amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
104
104
表記:N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE
組成式:C6 H18 N4
SMILES:NCCNCCNCCN
InChi:InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
別名:TRIENTINE
定義日:1999-12-09
最終更新日:2021-03-01
識別子（ID）:N,N'-bis(2-aminoethyl)ethane-1,2-diamine
105
105
表記:N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID
組成式:C12 H12 B Cl N2 O4
SMILES:Clc1ccccc1c2noc(c2C(=O)NCB(O)O)C
InChi:InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
別名:CLOXACILLIN DERIVATIVE
定義日:2000-09-27
最終更新日:2021-03-01
識別子（ID）:[({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)methyl]boronic acid
10B
10B
表記:N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid
組成式:C17 H20 N2 O5 S
SMILES:O=S(=O)(N(OC(C)C)CC(=O)NO)c2ccc(c1ccccc1)cc2
InChi:InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)
別名:N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
定義日:2012-09-18
最終更新日:2021-03-01
公開日:2013-04-24
識別子（ID）:N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
KTN
KTN
表記:CIS-1-ACETYL-4-(4-((2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL)METHOXY)PHENYL)PIPERAZINE
組成式:C26 H28 Cl2 N4 O4
SMILES:O=C(N5CCN(c4ccc(OCC1OC(OC1)(c2ccc(Cl)cc2Cl)Cn3cncc3)cc4)CC5)C
InChi:InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26+/m0/s1
別名:KETOCONAZOLE
定義日:2001-09-20
最終更新日:2021-03-01
識別子（ID）:1-acetyl-4-(4-{[(2S,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
10T
10T
表記:5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid
組成式:C19 H24 N2 O2
SMILES:O=C(O)c1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)C)C
InChi:InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
別名:TAK-986
定義日:2010-08-06
最終更新日:2021-03-01
識別子（ID）:5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid

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