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IS2
IS2
表記:[(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID
組成式:C9 H12 N O4 P
SMILES:CCc1ccc(NC(=O)[P](O)(O)=O)cc1
InChi:InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)
別名:ISO24
定義日:2003-06-20
最終更新日:2020-06-17
識別子（ID）:(4-ethylphenyl)carbamoylphosphonic acid
ISA
ISA
表記:3-(4-IODO-PHENYL)-2-MERCAPTO-PROPIONIC ACID
組成式:C9 H9 I O2 S
SMILES:Ic1ccc(cc1)CC(S)C(=O)O
InChi:InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1
別名:PD150606
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:(2S)-3-(4-iodophenyl)-2-sulfanylpropanoic acid
ISJ
ISJ
表記:(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
組成式:C10 H10 O6
SMILES:O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1
InChi:InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
別名:Chorismic Acid
定義日:2011-08-29
最終更新日:2020-06-17
識別子（ID）:(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
ISZ
ISZ
表記:4-(DIAZENYLCARBONYL)PYRIDINE
組成式:C6 H5 N3 O
SMILES:O=C(N=[N@H])c1ccncc1
InChi:InChI=1S/C6H5N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4,7H/b9-7+
別名:ISONIAZID
定義日:2004-08-17
最終更新日:2020-06-17
識別子（ID）:4-[(E)-diazenylcarbonyl]pyridine
ITB
ITB
表記:2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE
組成式:C14 H9 N O7 S
SMILES:O=C(O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC(=O)O
InChi:InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)
別名:2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID
定義日:2006-11-15
最終更新日:2020-06-17
識別子（ID）:2-(carboxymethyl)-1-oxo-1,2-dihydronaphtho[1,2-d]isothiazole-4-carboxylic acid 3,3-dioxide
8GC
8GC
表記:3-carbamoyl-1-methylpyridin-1-ium
組成式:C7 H9 N2 O
SMILES:C(N)(=O)c1ccc[n+](C)c1
InChi:InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
別名:1-methylnicotinamide
定義日:2017-07-03
最終更新日:2020-06-17
公開日:2017-08-02
識別子（ID）:3-carbamoyl-1-methylpyridin-1-ium
ITP
ITP
表記:PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER
組成式:C6 H14 O12 P2
SMILES:O=P(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)(O)O
InChi:InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-
別名:INOSITOL 1,3-BISPHOSPHATE
定義日:2001-01-24
最終更新日:2020-06-17
識別子（ID）:(1R,2s,3S,4R,5s,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)]
ITT
ITT
表記:INOSINE 5'-TRIPHOSPHATE
組成式:C10 H15 N4 O14 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2ncnc1O)C(O)C3O
InChi:InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
別名:INOSINE TRIPHOSPHATE
定義日:2004-09-01
最終更新日:2020-06-17
識別子（ID）:9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-ol
8HX
8HX
表記:8-hydroxy-3,9-dihydro-1H-purine-2,6-dione
組成式:C5 H4 N4 O3
SMILES:O=C2c1nc(O)nc1NC(=O)N2
InChi:InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
別名:8-hydroxyxanthine
定義日:2013-10-29
最終更新日:2020-06-17
公開日:2014-02-05
識別子（ID）:8-hydroxy-3,9-dihydro-1H-purine-2,6-dione
IVM
IVM
表記:(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside
組成式:C48 H74 O14
SMILES:O=C5OC2CC(OC1(OC(C(C)CC)C(C)CC1)C2)CC=C(C)C(OC4OC(C)C(OC3OC(C)C(O)C(OC)C3)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC5C67O)C)C
InChi:InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
別名:22,23-DIHYDROAVERMECTIN B1A
定義日:2011-04-15
最終更新日:2020-06-17
識別子（ID）:(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside
IY1
IY1
表記:5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile
組成式:C19 H12 N4 O3
SMILES:N#CC=2C(=O)N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4c3cccc4
InChi:InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3
別名:Indopy-1
定義日:2019-03-14
最終更新日:2020-06-17
公開日:2019-10-23
識別子（ID）:5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile
IYT
IYT
表記:N-ALPHA-ACETYL-3,5-DIIODOTYROSYL-D-THREONINE
組成式:C15 H18 I2 N2 O6
SMILES:Ic1cc(cc(I)c1O)CC(C(=O)NC(C(=O)O)C(O)C)NC(=O)C
InChi:InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1
別名:THREONINE DERIVATIVE
定義日:2004-03-03
最終更新日:2020-06-17
識別子（ID）:N-acetyl-3,5-diiodo-L-tyrosyl-D-allothreonine
IZN
IZN
表記:(4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one
組成式:C16 H21 N O3
SMILES:O=C1OCC3=C(C1)C42C(=CCC(OC)C2)CCN4CC3
InChi:InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1
別名:(2S,13bS)-2-Methoxy-2,3,5,6,8,9,10,13-octahydro-1H,12H-benzo[i]pyrano[3,4-g]indolizin-12-one
定義日:2012-03-06
最終更新日:2020-06-17
公開日:2012-08-24
識別子（ID）:(4bS,6S)-6-methoxy-1,4,6,7,9,10,12,13-octahydro-3H,5H-pyrano[4',3':3,4]pyrido[2,1-i]indol-3-one
J01
J01
表記:(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
組成式:C8 H9 N O5
SMILES:O=C2N1C(C(/OC1C2)=C/CO)C(=O)O
InChi:InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
別名:CLAVULANIC ACID
定義日:2006-11-29
最終更新日:2020-06-17
識別子（ID）:(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
8NA
8NA
表記:alpha-Diphosphopyridine nucleotide
組成式:C21 H27 N7 O14 P2
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1
別名:alpha-NAD
定義日:2013-08-29
最終更新日:2020-06-17
公開日:2014-08-13
識別子（ID）:[(2R,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphate
J0D
J0D
表記:1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium
組成式:C19 H17 N2 S
SMILES:CN4c1ccccc1SC4=[C@H]c3c2c(cccc2)[n+](cc3)C
InChi:InChI=1S/C19H17N2S/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19/h3-13H,1-2H3/q+1
別名:Thiazole orange
定義日:2018-08-01
最終更新日:2020-06-17
公開日:2019-07-31
識別子（ID）:1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolin-1-ium
J0M
J0M
表記:D-galactonic acid
組成式:C6 H12 O7
SMILES:C(C(C(C(CO)O)O)O)(O)C(O)=O
InChi:InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
別名:D-galactonate
定義日:2018-08-02
最終更新日:2020-06-17
公開日:2019-05-22
識別子（ID）:D-galactonic acid
J11
J11
表記:N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
組成式:C21 H30 F N5
SMILES:Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20-/m0/s1
別名:N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride
定義日:2009-09-23
最終更新日:2020-06-17
識別子（ID）:N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
8O7
8O7
表記:N-(2-aminoethyl)-4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-sulfonami de
組成式:C22 H24 N4 O3 S2
SMILES:C(N)CNS(=O)(c1ccc(cc1)c2ccc(cc2)CSC4=NC=3CCCC=3C(N4)=O)=O
InChi:InChI=1S/C22H24N4O3S2/c23-12-13-24-31(28,29)18-10-8-17(9-11-18)16-6-4-15(5-7-16)14-30-22-25-20-3-1-2-19(20)21(27)26-22/h4-11,24H,1-3,12-14,23H2,(H,25,26,27)
別名:N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfon amide
定義日:2017-02-22
最終更新日:2020-06-17
公開日:2017-07-12
識別子（ID）:N-(2-aminoethyl)-4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-sulfonamide
8OR
8OR
表記:2-[[(1S,2S)-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6H-pyrido[4,3-d]pyrimidin-5-one
組成式:C20 H24 N6 O3 S
SMILES:C[S](=O)(=O)c1ccc(Nc2nc(N[CH]3CCCC[CH]3N)nc4C=CNC(=O)c24)cc1
InChi:InChI=1S/C20H24N6O3S/c1-30(28,29)13-8-6-12(7-9-13)23-18-17-16(10-11-22-19(17)27)25-20(26-18)24-15-5-3-2-4-14(15)21/h6-11,14-15H,2-5,21H2,1H3,(H,22,27)(H2,23,24,25,26)/t14-,15-/m0/s1
別名:(1S,2S)-2-((4-((4-(methylsulfonyl)phenyl)amino)-5-oxo-5,6-dihydropyrido[4,3-d]pyrimidin-2-yl)amino)cyclohexan-1-aminium
定義日:2017-08-23
最終更新日:2020-06-17
公開日:2018-06-27
識別子（ID）:2-[[(1~{S},2~{S})-2-azanylcyclohexyl]amino]-4-[(4-methylsulfonylphenyl)amino]-6~{H}-pyrido[4,3-d]pyrimidin-5-one
8OU
8OU
表記:4-[(1-methylindazol-5-yl)amino]-2-(4-oxidanylpiperidin-1-yl)-8H-pyrido[4,3-d]pyrimidin-5-one
組成式:C20 H21 N7 O2
SMILES:Cn1ncc2cc(Nc3nc(nc4CC=NC(=O)c34)N5CCC(O)CC5)ccc12
InChi:InChI=1S/C20H21N7O2/c1-26-16-3-2-13(10-12(16)11-22-26)23-18-17-15(4-7-21-19(17)29)24-20(25-18)27-8-5-14(28)6-9-27/h2-3,7,10-11,14,28H,4-6,8-9H2,1H3,(H,23,24,25)
別名:2-(4-hydroxypiperidin-1-yl)-4-((1-methyl-1H-indazol-5-yl)amino)pyrido[4,3-d]pyrimidin-5(6H)-one
定義日:2017-08-23
最終更新日:2020-06-17
公開日:2018-06-27
識別子（ID）:4-[(1-methylindazol-5-yl)amino]-2-(4-oxidanylpiperidin-1-yl)-8~{H}-pyrido[4,3-d]pyrimidin-5-one
J2B
J2B
表記:O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydro furan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate
組成式:C20 H28 N10 O12 P2 S2
SMILES:C3(C(C(n2c1c(C(N=C(N1)N)=O)nc2)OC3CO)OP(OCCC(C(C(n5c4c(c(ncn4)N)nc5)O)O)OP(=O)(O)S)(=O)S)O
InChi:InChI=1S/C20H28N10O12P2S2/c21-14-9-15(24-4-23-14)29(5-25-9)18(35)12(33)7(41-43(36,37)45)1-2-39-44(38,46)42-13-11(32)8(3-31)40-19(13)30-6-26-10-16(30)27-20(22)28-17(10)34/h4-8,11-13,18-19,31-33,35H,1-3H2,(H,38,46)(H2,21,23,24)(H2,36,37,45)(H3,22,27,28,34)/t7-,8-,11-,12-,13-,18-,19-,44+/m1/s1
別名:cleaved nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP
定義日:2018-08-30
最終更新日:2020-06-17
公開日:2019-02-06
識別子（ID）:O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate (non-preferred name)
8PR
8PR
表記:Paroxetine
組成式:C19 H20 F N O3
SMILES:Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3
InChi:InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
別名:(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
定義日:2011-07-11
最終更新日:2020-06-17
公開日:2012-09-21
識別子（ID）:(3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
8QP
8QP
表記:[(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
組成式:C17 H21 N O3
SMILES:c1(CC)c3c(ccc1)c2CCOC(CC(=O)O)(CC)c2n3
InChi:InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1
別名:(S)-Etodolac
定義日:2017-03-02
最終更新日:2020-06-17
公開日:2017-03-15
識別子（ID）:[(1S)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
8QS
8QS
表記:[(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
組成式:C17 H21 N O3
SMILES:C1COC(CC(O)=O)(CC)c2nc3c(c12)cccc3CC
InChi:InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m1/s1
別名:(R)-Etodolac
定義日:2017-03-02
最終更新日:2020-06-17
公開日:2017-03-15
識別子（ID）:[(1R)-1,8-diethyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid

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件を2025-12-03に公開中

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