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XQT
XQT
表記:VU0424465
組成式:C19 H19 F N2 O2
SMILES:C[CH](NC(=O)c1ccc(cn1)C#Cc2cccc(F)c2)C(C)(C)O
InChi:InChI=1S/C19H19FN2O2/c1-13(19(2,3)24)22-18(23)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h4-6,9-13,24H,1-3H3,(H,22,23)/t13-/m1/s1
別名:5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(2~{R})-3-methyl-3-oxidanyl-butan-2-yl]pyridine-2-carboxamide
定義日:2023-11-08
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(2~{R})-3-methyl-3-oxidanyl-butan-2-yl]pyridine-2-carboxamide
XQX
XQX
表記:cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone
組成式:C25 H30 N6 O
SMILES:O=C(C1CC1)N1CCN(CC1)c1ccnn2cc(cc12)c1ccc(cc1)N1CCNCC1
InChi:InChI=1S/C25H30N6O/c32-25(20-1-2-20)30-15-13-29(14-16-30)23-7-8-27-31-18-21(17-24(23)31)19-3-5-22(6-4-19)28-11-9-26-10-12-28/h3-8,17-18,20,26H,1-2,9-16H2
定義日:2023-11-08
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone
A1H6Y
A1H6Y
表記:1-bromanyl-4-methylsulfonyl-benzene
組成式:C7 H7 Br O2 S
SMILES:C[S](=O)(=O)c1ccc(Br)cc1
InChi:InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
定義日:2024-03-27
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:1-bromanyl-4-methylsulfonyl-benzene
XRQ
XRQ
表記:VU29
組成式:C22 H16 N4 O3
SMILES:O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4ccc(cc4)[N](=O)=O
InChi:InChI=1S/C22H16N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)23-21-15-20(16-7-3-1-4-8-16)24-25(21)18-9-5-2-6-10-18/h1-15H,(H,23,27)
別名:N-(1,3-Diphenyl-1H-pyrazolo-5-yl)-4-nitrobenzamide
定義日:2023-11-09
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:~{N}-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide
XE9
XE9
表記:[3-(3-chloranyl-2-piperazin-1-yl-quinolin-6-yl)phenyl]methanamine
組成式:C20 H21 Cl N4
SMILES:NCc1cccc(c1)c2ccc3nc(N4CCNCC4)c(Cl)cc3c2
InChi:InChI=1S/C20H21ClN4/c21-18-12-17-11-16(15-3-1-2-14(10-15)13-22)4-5-19(17)24-20(18)25-8-6-23-7-9-25/h1-5,10-12,23H,6-9,13,22H2
定義日:2023-10-31
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:[3-(3-chloranyl-2-piperazin-1-yl-quinolin-6-yl)phenyl]methanamine
XFB
XFB
表記:SKI-O-592
組成式:C25 H27 N7 O3
SMILES:Cn1cc(C(=O)C2CC2)c3cc(Nc4nccc(n4)n5cc(CN6C[CH](O)CO6)c(C)n5)ccc13
InChi:InChI=1S/C25H27N7O3/c1-15-17(10-31-12-19(33)14-35-31)11-32(29-15)23-7-8-26-25(28-23)27-18-5-6-22-20(9-18)21(13-30(22)2)24(34)16-3-4-16/h5-9,11,13,16,19,33H,3-4,10,12,14H2,1-2H3,(H,26,27,28)/t19-/m0/s1
別名:cyclopropyl-[1-methyl-5-[[4-[3-methyl-4-[[(4S)-4-oxidanyl-1,2-oxazolidin-2-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]methanone
定義日:2023-11-01
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:cyclopropyl-[1-methyl-5-[[4-[3-methyl-4-[[(4~{S})-4-oxidanyl-1,2-oxazolidin-2-yl]methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]methanone
A1ICO
A1ICO
表記:7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
組成式:C34 H37 N7 O3 S
SMILES:Cn1ccc2C(=O)N(CC3(O)CCN(CC3)C(=O)[CH]4CCN(C[CH]4c5ccccc5)Cc6sc(cn6)c7ccncc7)C=Nc12
InChi:InChI=1S/C34H37N7O3S/c1-38-15-9-27-31(38)37-23-41(33(27)43)22-34(44)11-17-40(18-12-34)32(42)26-10-16-39(20-28(26)24-5-3-2-4-6-24)21-30-36-19-29(45-30)25-7-13-35-14-8-25/h2-9,13-15,19,23,26,28,44H,10-12,16-18,20-22H2,1H3/t26-,28+/m1/s1
定義日:2024-06-03
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:7-methyl-3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
A1ICU
A1ICU
表記:3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
組成式:C27 H31 N3 O3
SMILES:OC1(CCN(CC1)C(=O)[CH]2CCCC[CH]2c3ccccc3)CN4C=Nc5ccccc5C4=O
InChi:InChI=1S/C27H31N3O3/c31-25(22-11-5-4-10-21(22)20-8-2-1-3-9-20)29-16-14-27(33,15-17-29)18-30-19-28-24-13-7-6-12-23(24)26(30)32/h1-3,6-9,12-13,19,21-22,33H,4-5,10-11,14-18H2/t21-,22+/m0/s1
定義日:2024-06-04
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:3-[[4-oxidanyl-1-[(1~{R},2~{R})-2-phenylcyclohexyl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
A1ICV
A1ICV
表記:3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
組成式:C33 H36 N4 O3
SMILES:OC1(CCN(CC1)C(=O)[CH]2CCN(C[CH]2c3ccccc3)Cc4ccccc4)CN5C=Nc6ccccc6C5=O
InChi:InChI=1S/C33H36N4O3/c38-31(27-15-18-35(21-25-9-3-1-4-10-25)22-29(27)26-11-5-2-6-12-26)36-19-16-33(40,17-20-36)23-37-24-34-30-14-8-7-13-28(30)32(37)39/h1-14,24,27,29,40H,15-23H2/t27-,29+/m0/s1
定義日:2024-06-04
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
A1ICW
A1ICW
表記:3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
組成式:C34 H38 N4 O3
SMILES:OC1(CCN(CC1)C(=O)[CH]2CCN(CCc3ccccc3)C[CH]2c4ccccc4)CN5C=Nc6ccccc6C5=O
InChi:InChI=1S/C34H38N4O3/c39-32(37-21-17-34(41,18-22-37)24-38-25-35-31-14-8-7-13-29(31)33(38)40)28-16-20-36(19-15-26-9-3-1-4-10-26)23-30(28)27-11-5-2-6-12-27/h1-14,25,28,30,41H,15-24H2/t28-,30+/m1/s1
定義日:2024-06-04
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:3-[[4-oxidanyl-1-[(3~{R},4~{R})-3-phenyl-1-(2-phenylethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
A1ICX
A1ICX
表記:3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one
組成式:C36 H38 N6 O5 S
SMILES:COc1cnccc1c2sc(cc2)C(=O)N3CC[CH]([CH](C3)c4ccccc4)C(=O)N5CCC(O)(CC5)CN6C=Nc7n(C)ccc7C6=O
InChi:InChI=1S/C36H38N6O5S/c1-39-16-11-27-32(39)38-23-42(34(27)44)22-36(46)13-18-40(19-14-36)33(43)25-12-17-41(21-28(25)24-6-4-3-5-7-24)35(45)31-9-8-30(48-31)26-10-15-37-20-29(26)47-2/h3-11,15-16,20,23,25,28,46H,12-14,17-19,21-22H2,1-2H3/t25-,28+/m1/s1
定義日:2024-06-04
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:3-[[1-[(3~{R},4~{R})-1-[5-(3-methoxypyridin-4-yl)thiophen-2-yl]carbonyl-3-phenyl-piperidin-4-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]-7-methyl-pyrrolo[2,3-d]pyrimidin-4-one
A1IDR
A1IDR
表記:6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
組成式:C23 H20 N2 O4 S
SMILES:CN(C)c1ccc2cc(oc2c1)C(=O)N[S](=O)(=O)c3ccccc3c4ccccc4
InChi:InChI=1S/C23H20N2O4S/c1-25(2)18-13-12-17-14-21(29-20(17)15-18)23(26)24-30(27,28)22-11-7-6-10-19(22)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,24,26)
定義日:2024-06-06
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:6-(dimethylamino)-~{N}-(2-phenylphenyl)sulfonyl-1-benzofuran-2-carboxamide
XI6
XI6
表記:DZNep
組成式:C12 H14 N4 O3
SMILES:Nc1nccc2n(cnc12)[CH]3C=C(CO)[CH](O)[CH]3O
InChi:InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1
別名:(1~{S},2~{R},5~{R})-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
定義日:2023-11-06
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:(1~{S},2~{R},5~{R})-5-(4-azanylimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
V0U
V0U
表記:(2~{S},5~{S},8~{S})-14-methoxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
組成式:C26 H29 N3 O3
SMILES:COc1ccc2c([nH]c3[CH](CC(C)C)N4[CH](Cc23)C(=O)N[CH](Cc5ccccc5)C4=O)c1
InChi:InChI=1S/C26H29N3O3/c1-15(2)11-22-24-19(18-10-9-17(32-3)13-20(18)27-24)14-23-25(30)28-21(26(31)29(22)23)12-16-7-5-4-6-8-16/h4-10,13,15,21-23,27H,11-12,14H2,1-3H3,(H,28,30)
定義日:2023-09-07
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:(2~{S},5~{S},8~{S})-14-methoxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
X5I
X5I
表記:(6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
組成式:C21 H23 N5 O2
SMILES:O=C1COc2ccc(nc2N1CC1CCCCCN1)c1cnc2ccccn21
InChi:InChI=1S/C21H23N5O2/c27-20-14-28-18-9-8-16(17-12-23-19-7-3-5-11-25(17)19)24-21(18)26(20)13-15-6-2-1-4-10-22-15/h3,5,7-9,11-12,15,22H,1-2,4,6,10,13-14H2/t15-/m1/s1
定義日:2023-10-23
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:(6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
A1IKR
A1IKR
表記:tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron
組成式:C8 H10 B O3
SMILES:O[B](O)(O)C=Cc1ccccc1
InChi:InChI=1S/C8H10BO3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-7,10-12H/b7-6+
定義日:2024-08-12
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:tris(oxidanyl)-[(~{E})-2-phenylethenyl]boron
A1L3V
A1L3V
表記:(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione
組成式:C27 H31 N O9
SMILES:CC[C]1(O)C[CH](O[CH]2C[CH](N)[CH](O)[CH](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3C1
InChi:InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1
定義日:2024-08-21
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione
I3O
I3O
表記:tert-butyl 3-[(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
組成式:C26 H35 N3 O5
SMILES:COc1ccc2c([nH]c3[CH](CC(C)C)N4[CH](Cc23)C(=O)N[CH](CCC(=O)OC(C)(C)C)C4=O)c1
InChi:InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
定義日:2023-07-26
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-methoxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
I3T
I3T
表記:(2S,5S,8S)-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
組成式:C30 H35 N3 O3
SMILES:CC(C)C[CH]1N2[CH](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[CH](Cc6ccccc6)C2=O
InChi:InChI=1S/C30H35N3O3/c1-18(2)14-26-28-23(22-13-12-21(16-24(22)31-28)36-20-10-6-7-11-20)17-27-29(34)32-25(30(35)33(26)27)15-19-8-4-3-5-9-19/h3-5,8-9,12-13,16,18,20,25-27,31H,6-7,10-11,14-15,17H2,1-2H3,(H,32,34)/t25-,26-,27-/m0/s1
定義日:2023-07-26
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-5-(phenylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
JW0
JW0
表記:(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-12-oxidanyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
組成式:C24 H41 O7 P
SMILES:C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3C[CH](O)[C]12C)O[P](O)(O)=O
InChi:InChI=1S/C24H41O7P/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H2,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
定義日:2023-08-10
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-12-oxidanyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
A1A2Y
A1A2Y
表記:5-methoxy-L-tryptophan
組成式:C12 H14 N2 O3
SMILES:O=C(O)C(N)Cc1c[NH]c2ccc(cc21)OC
InChi:InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1
定義日:2024-08-20
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:5-methoxy-L-tryptophan
A1A3Q
A1A3Q
表記:N-{(1R)-1-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}acetamide
組成式:C10 H12 N4 O
SMILES:CC(=O)NC(C)c1nnc2ccccn21
InChi:InChI=1S/C10H12N4O/c1-7(11-8(2)15)10-13-12-9-5-3-4-6-14(9)10/h3-7H,1-2H3,(H,11,15)/t7-/m0/s1
定義日:2024-08-29
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:N-{(1R)-1-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}acetamide
A1A3R
A1A3R
表記:(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine
組成式:C9 H14 Cl N3 O S
SMILES:CC1COC(C)CN1Cc1nnsc1Cl
InChi:InChI=1S/C9H14ClN3OS/c1-6-5-14-7(2)3-13(6)4-8-9(10)15-12-11-8/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1
定義日:2024-08-29
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:(2S,5R)-4-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-2,5-dimethylmorpholine
A1A3U
A1A3U
表記:N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanamine
組成式:C10 H14 N2
SMILES:CC(NC1CC1)c1cccnc1
InChi:InChI=1S/C10H14N2/c1-8(12-10-4-5-10)9-3-2-6-11-7-9/h2-3,6-8,10,12H,4-5H2,1H3/t8-/m0/s1
定義日:2024-08-29
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:N-[(1S)-1-(pyridin-3-yl)ethyl]cyclopropanamine
A1A3V
A1A3V
表記:(2R)-1-(cyclohexylamino)propan-2-ol
組成式:C9 H19 N O
SMILES:CC(O)CNC1CCCCC1
InChi:InChI=1S/C9H19NO/c1-8(11)7-10-9-5-3-2-4-6-9/h8-11H,2-7H2,1H3/t8-/m1/s1
定義日:2024-08-29
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:(2R)-1-(cyclohexylamino)propan-2-ol

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件を2025-10-29に公開中

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