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2RY
2RY
表記:1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
組成式:C22 H21 F3 N4 O S
SMILES:FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34
InChi:InChI=1S/C22H21F3N4OS/c23-22(24,25)16-6-2-1-4-14(16)12-18(30)28-8-10-29(11-9-28)20-19-15-5-3-7-17(15)31-21(19)27-13-26-20/h1-2,4,6,13H,3,5,7-12H2
定義日:2014-01-15
最終更新日:2020-02-12
公開日:2014-07-02
識別子（ID）:1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
0F2
0F2
表記:3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol
組成式:C24 H30 N4 O3 S
SMILES:CCC(O)(CC)c1cc2[nH]c(cc2c(OCCN3CCOCC3)c1)c4n[nH]c5ccsc45
InChi:InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27)
定義日:2011-12-30
最終更新日:2020-02-12
識別子（ID）:3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol
0F5
0F5
表記:(5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
組成式:C20 H21 N5 O2 S
SMILES:N[CH]1CC[CH](CC1)Nc2cncc(n2)c3cccc(C=C4SC(=O)NC4=O)c3
InChi:InChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/b17-9-/t14-,15-
定義日:2012-01-04
最終更新日:2020-02-12
識別子（ID）:(5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
1FJ
1FJ
表記:~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide
組成式:C17 H13 N3 O2 S3
SMILES:Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C
InChi:InChI=1S/C17H13N3O2S3/c1-8-4-3-5-10(9(8)2)18-16(22)13-14-19-15(21)12-11(6-7-24-12)20(14)17(23)25-13/h3-7H,1-2H3,(H,18,22)(H,19,21)
定義日:2013-01-16
最終更新日:2020-02-12
公開日:2013-09-11
識別子（ID）:~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide
S6M
S6M
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
組成式:C20 H31 N6 O9 P
SMILES:CC1(C)CC(CC(C)(C)N1O)n2cc(nn2)[CH]3[CH](O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4=O
InChi:InChI=1S/C20H31N6O9P/c1-19(2)7-11(8-20(3,4)26(19)30)25-9-12(22-23-25)15-16(28)13(10-34-36(31,32)33)35-17(15)24-6-5-14(27)21-18(24)29/h5-6,9,11,13,15-17,28,30H,7-8,10H2,1-4H3,(H,21,27,29)(H2,31,32,33)/t13-,15-,16-,17-/m1/s1
定義日:2019-01-25
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-(2,2,6,6-tetramethyl-1-oxidanyl-piperidin-4-yl)-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
WI5
WI5
表記:{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
組成式:C27 H26 N2 O3
SMILES:c2ccc1cccc(c1c2)C(=O)c3c(C)n5C(COc4cccc3c45)CN6CCOCC6
InChi:InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
定義日:2019-07-15
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone
J4B
J4B
表記:~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide
組成式:C18 H18 F2 N2 O4
SMILES:CCc1c(C)c(O)ccc1C(=O)NNC(=O)[CH](O)c2cc(F)cc(F)c2
InChi:InChI=1S/C18H18F2N2O4/c1-3-13-9(2)15(23)5-4-14(13)17(25)21-22-18(26)16(24)10-6-11(19)8-12(20)7-10/h4-8,16,23-24H,3H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1
定義日:2019-01-23
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide
J4T
J4T
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
組成式:C20 H29 N6 O9 P
SMILES:CC1(C)C=C(Cn2cc(nn2)[CH]3[CH](O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4=O)C(C)(C)N1O
InChi:InChI=1S/C20H29N6O9P/c1-19(2)7-11(20(3,4)26(19)30)8-24-9-12(22-23-24)15-16(28)13(10-34-36(31,32)33)35-17(15)25-6-5-14(27)21-18(25)29/h5-7,9,13,15-17,28,30H,8,10H2,1-4H3,(H,21,27,29)(H2,31,32,33)/t13-,15-,16-,17-/m1/s1
定義日:2019-01-25
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate
J58
J58
表記:3-bromanyl-2~{H}-indazol-5-amine
組成式:C7 H6 Br N3
SMILES:Nc1ccc2n[nH]c(Br)c2c1
InChi:InChI=1S/C7H6BrN3/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,9H2,(H,10,11)
定義日:2019-01-25
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:3-bromanyl-2~{H}-indazol-5-amine
84S
84S
表記:N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
組成式:C21 H17 F2 N9 O
SMILES:c1(cnn(C)c1)c6cn5c(nnc5C(c4ccc2n(cc(n2)NC(=O)C3CC3)n4)(F)F)cc6
InChi:InChI=1S/C21H17F2N9O/c1-30-9-14(8-24-30)13-4-6-18-27-28-20(31(18)10-13)21(22,23)15-5-7-17-25-16(11-32(17)29-15)26-19(33)12-2-3-12/h4-12H,2-3H2,1H3,(H,26,33)
定義日:2016-12-24
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide
L4M
L4M
表記:4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid
組成式:C15 H18 O4
SMILES:C1(CCCC1CC(O)=O)Cc2ccc(cc2)C(O)=O
InChi:InChI=1S/C15H18O4/c16-14(17)9-13-3-1-2-12(13)8-10-4-6-11(7-5-10)15(18)19/h4-7,12-13H,1-3,8-9H2,(H,16,17)(H,18,19)/t12-,13-/m0/s1
定義日:2019-02-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid
L4S
L4S
表記:2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine
組成式:C25 H29 N7 O6
SMILES:C(=O)(Nc3nnn(CC2C(CC(N1C=CC(N)=NC1=O)O2)O)c3)CC5CCCC5C(c4ccccc4O)=O
InChi:InChI=1S/C25H29N7O6/c26-20-8-9-32(25(37)27-20)23-11-18(34)19(38-23)12-31-13-21(29-30-31)28-22(35)10-14-4-3-6-15(14)24(36)16-5-1-2-7-17(16)33/h1-2,5,7-9,13-15,18-19,23,33-34H,3-4,6,10-12H2,(H,28,35)(H2,26,27,37)/t14-,15+,18-,19+,23+/m0/s1
定義日:2019-02-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine
L5A
L5A
表記:(4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
組成式:C16 H20 O4
SMILES:C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O
InChi:InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1
定義日:2019-02-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
L5J
L5J
表記:(4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
組成式:C16 H20 O4
SMILES:C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O
InChi:InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m1/s1
定義日:2019-02-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
L67
L67
表記:{(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetic acid
組成式:C16 H18 O5
SMILES:C2C(C(c1ccc(cc1)CC(=O)O)=O)C(CC2)CC(=O)O
InChi:InChI=1S/C16H18O5/c17-14(18)8-10-4-6-11(7-5-10)16(21)13-3-1-2-12(13)9-15(19)20/h4-7,12-13H,1-3,8-9H2,(H,17,18)(H,19,20)
定義日:2019-02-06
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:{(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetic acid
L6J
L6J
表記:[(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid
組成式:C16 H18 O6
SMILES:C2(C(c1c(cccc1)OC)=O)CCCC2C(C(=O)O)C(=O)O
InChi:InChI=1S/C16H18O6/c1-22-12-8-3-2-5-11(12)14(17)10-7-4-6-9(10)13(15(18)19)16(20)21/h2-3,5,8-10,13H,4,6-7H2,1H3,(H,18,19)(H,20,21)/t9?,10-/m1/s1
定義日:2019-02-07
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:[(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid
L6M
L6M
表記:5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine
組成式:C30 H37 N5 O10
SMILES:C(CC(C(=O)O)NC(CC2C(C(c1ccc(CC(=O)O)cc1)=O)CCC2)=O)C(NCC4C(CC(N3C=CC(=NC3=O)N)O4)O)=O
InChi:InChI=1S/C30H37N5O10/c31-23-10-11-35(30(44)34-23)26-14-21(36)22(45-26)15-32-24(37)9-8-20(29(42)43)33-25(38)13-18-2-1-3-19(18)28(41)17-6-4-16(5-7-17)12-27(39)40/h4-7,10-11,18-22,26,36H,1-3,8-9,12-15H2,(H,32,37)(H,33,38)(H,39,40)(H,42,43)(H2,31,34,44)/t18-,19+,20-,21-,22+,26+/m0/s1
定義日:2019-02-07
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine
L6V
L6V
表記:N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide
組成式:C19 H20 N2 O3 S2
SMILES:c1cc(ccc1CS(NC(C2(CCCCC2)c3ccsc3)=O)(=O)=O)C#N
InChi:InChI=1S/C19H20N2O3S2/c20-12-15-4-6-16(7-5-15)14-26(23,24)21-18(22)19(9-2-1-3-10-19)17-8-11-25-13-17/h4-8,11,13H,1-3,9-10,14H2,(H,21,22)
定義日:2019-02-07
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide
L7D
L7D
表記:1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
組成式:C20 H17 F7 O3 S
SMILES:c3c(ccc(S(C1(CCCC1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)(=O)=O)c3)F
InChi:InChI=1S/C20H17F7O3S/c21-15-7-9-16(10-8-15)31(29,30)17(11-1-2-12-17)13-3-5-14(6-4-13)18(28,19(22,23)24)20(25,26)27/h3-10,28H,1-2,11-12H2
定義日:2019-02-08
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
LL7
LL7
表記:(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide
組成式:C25 H33 N3 O7 S
SMILES:COc1cc(NC(=O)CCNC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
InChi:InChI=1S/C25H33N3O7S/c1-33-21-15-19(16-22(34-2)24(21)35-3)27-23(29)12-13-26-25(30)20-11-7-8-14-28(20)36(31,32)17-18-9-5-4-6-10-18/h4-6,9-10,15-16,20H,7-8,11-14,17H2,1-3H3,(H,26,30)(H,27,29)/t20-/m0/s1
定義日:2019-03-01
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(2~{S})-~{N}-[3-oxidanylidene-3-[(3,4,5-trimethoxyphenyl)amino]propyl]-1-(phenylmethyl)sulfonyl-piperidine-2-carboxamide
LLD
LLD
表記:2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate
組成式:C21 H25 N3 O5 S
SMILES:O=C(NCCOC(=O)[CH]1CCCCN1[S](=O)(=O)Cc2ccccc2)c3cccnc3
InChi:InChI=1S/C21H25N3O5S/c25-20(18-9-6-11-22-15-18)23-12-14-29-21(26)19-10-4-5-13-24(19)30(27,28)16-17-7-2-1-3-8-17/h1-3,6-9,11,15,19H,4-5,10,12-14,16H2,(H,23,25)/t19-/m0/s1
定義日:2019-03-01
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:2-(pyridin-3-ylcarbonylamino)ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate
MV4
MV4
表記:7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
組成式:C21 H20 N6
SMILES:c13nc(ncc1cc(c(N2CCC(N)C2)n3)c5c4ccccc4ccc5)N
InChi:InChI=1S/C21H20N6/c22-15-8-9-27(12-15)20-18(10-14-11-24-21(23)26-19(14)25-20)17-7-3-5-13-4-1-2-6-16(13)17/h1-7,10-11,15H,8-9,12,22H2,(H2,23,24,25,26)/t15-/m1/s1
定義日:2019-04-17
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine
MXQ
MXQ
表記:(1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
組成式:C14 H20 N2 O2
SMILES:OCCCC1=CC=C2[CH]3CNC[CH](C3)CN2C1=O
InChi:InChI=1S/C14H20N2O2/c17-5-1-2-11-3-4-13-12-6-10(7-15-8-12)9-16(13)14(11)18/h3-4,10,12,15,17H,1-2,5-9H2/t10-,12+/m0/s1
定義日:2019-10-29
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:(1~{R},9~{S})-5-(3-oxidanylpropyl)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one
N9G
N9G
表記:6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
組成式:C21 H22 N6 O2
SMILES:C(N(C)C)(c1ccc(nc1)Nc4cc(N3C(C(C2CC2)(C#N)CC3)=O)ccn4)=O
InChi:InChI=1S/C21H22N6O2/c1-26(2)19(28)14-3-6-17(24-12-14)25-18-11-16(7-9-23-18)27-10-8-21(13-22,20(27)29)15-4-5-15/h3,6-7,9,11-12,15H,4-5,8,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1
定義日:2019-05-08
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide
N9Q
N9Q
表記:4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid
組成式:C20 H20 Cl N O5
SMILES:OC(=O)CCC(=O)N[CH](CC(O)=O)Cc1ccc(cc1)c2cccc(Cl)c2
InChi:InChI=1S/C20H20ClNO5/c21-16-3-1-2-15(11-16)14-6-4-13(5-7-14)10-17(12-20(26)27)22-18(23)8-9-19(24)25/h1-7,11,17H,8-10,12H2,(H,22,23)(H,24,25)(H,26,27)/t17-/m1/s1
定義日:2019-11-21
最終更新日:2020-02-07
公開日:2020-02-12
識別子（ID）:4-[[(2~{R})-1-[4-(3-chlorophenyl)phenyl]-4-oxidanyl-4-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid

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件を2024-10-09に公開中

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