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1LR
1LR
表記:3-(benzoylamino)-2-hydroxybenzoic acid
組成式:C14 H11 N O4
SMILES:O=C(O)c2cccc(NC(=O)c1ccccc1)c2O
InChi:InChI=1S/C14H11NO4/c16-12-10(14(18)19)7-4-8-11(12)15-13(17)9-5-2-1-3-6-9/h1-8,16H,(H,15,17)(H,18,19)
定義日:2013-03-21
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:3-(benzoylamino)-2-hydroxybenzoic acid
1WC
1WC
表記:4-(2-chlorophenyl)-5-methyl-1H-pyrazole
組成式:C10 H9 Cl N2
SMILES:Clc1ccccc1c2c(nnc2)C
InChi:InChI=1S/C10H9ClN2/c1-7-9(6-12-13-7)8-4-2-3-5-10(8)11/h2-6H,1H3,(H,12,13)
定義日:2014-02-24
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-(2-chlorophenyl)-5-methyl-1H-pyrazole
1YZ
1YZ
表記:4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
組成式:C17 H17 N5 O3
SMILES:O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OCC)cc3
InChi:InChI=1S/C17H17N5O3/c1-2-25-11-7-6-10-4-3-5-14(12(10)8-11)22-9-13(20-17(19)24)15(21-22)16(18)23/h3-9H,2H2,1H3,(H2,18,23)(H3,19,20,24)
定義日:2013-08-09
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-(carbamoylamino)-1-(7-ethoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
NUD
NUD
表記:4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
組成式:C18 H17 N5 O3 S
SMILES:O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)cc2N)C)cc3
InChi:InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13-5-7-14(8-6-13)27(25,26)23-18-4-2-3-9-20-18/h2-11,24H,19H2,1H3,(H,20,23)/b22-21+
定義日:2013-12-16
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
NUE
NUE
表記:4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
組成式:C19 H19 N5 O3 S
SMILES:O=S(=O)(Nc1ncccc1)c3ccc(/N=N/c2cc(c(O)c(c2N)C)C)cc3
InChi:InChI=1S/C19H19N5O3S/c1-12-11-16(18(20)13(2)19(12)25)23-22-14-6-8-15(9-7-14)28(26,27)24-17-5-3-4-10-21-17/h3-11,25H,20H2,1-2H3,(H,21,24)/b23-22+
定義日:2013-12-16
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-[(E)-(2-amino-4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
AE6
AE6
表記:6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
組成式:C23 H19 N3 O3
SMILES:O=C2C=Cc1cc(cnc1N2)C=CC(=O)N5CC(c4oc3ccccc3c4C)C5
InChi:InChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+
定義日:2013-04-16
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
2OU
2OU
表記:(2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid
組成式:C15 H25 O22 P5
SMILES:O=P(O)(O)CC(=O)OC2C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc1ccccc1)C(OP(=O)(O)O)C2OP(=O)(O)O
InChi:InChI=1S/C15H25O22P5/c16-9(7-38(17,18)19)33-11-14(36-41(26,27)28)12(34-39(20,21)22)10(32-6-8-4-2-1-3-5-8)13(35-40(23,24)25)15(11)37-42(29,30)31/h1-5,10-15H,6-7H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t10-,11+,12+,13-,14+,15-
定義日:2013-12-18
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid
2OV
2OV
表記:(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
組成式:C20 H28 O18 P4
SMILES:O=P(O)(O)OC3C(OCc1ccccc1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc2)C3OP(=O)(O)O
InChi:InChI=1S/C20H28O18P4/c21-39(22,23)35-17-15(33-11-13-7-3-1-4-8-13)18(36-40(24,25)26)20(38-42(30,31)32)16(19(17)37-41(27,28)29)34-12-14-9-5-2-6-10-14/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t15-,16+,17-,18+,19-,20+
定義日:2013-12-18
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
2P5
2P5
表記:4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
組成式:C34 H35 N7 O3
SMILES:O=C(c5ccc(Nc2nc(nc1ncnc12)c4cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c4C)cc5)N6CCOCC6
InChi:InChI=1S/C34H35N7O3/c1-21-26(6-5-7-27(21)38-32(42)22-8-12-24(13-9-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-25-14-10-23(11-15-25)33(43)41-16-18-44-19-17-41/h5-15,20H,16-19H2,1-4H3,(H,38,42)(H2,35,36,37,39,40)
定義日:2013-12-23
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
2QL
2QL
表記:(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
組成式:C24 H18 O3
SMILES:OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O
InChi:InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1
定義日:2014-01-09
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol
2TQ
2TQ
表記:(2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
組成式:C7 H9 N O3
SMILES:O=C(O)C2N1C(=O)CC1CC2
InChi:InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/t4-,5-/m0/s1
定義日:2014-01-30
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
2TZ
2TZ
表記:[(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
組成式:C26 H31 Cl2 N O6 S
SMILES:Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CS(=O)(=O)C(C)(C)C)CC(=O)O
InChi:InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21+,23+,24+/m0/s1
定義日:2014-02-02
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:[(2R,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
2U0
2U0
表記:(2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
組成式:C33 H37 Cl2 F N2 O5 S2
SMILES:O=S(=O)(C(C)(C)C)CC(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)c(F)c2)(Cc4ncc(s4)CC(=O)O)C)C5CC5
InChi:InChI=1S/C33H37Cl2FN2O5S2/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-30(21-10-11-25(35)26(36)13-21)24(20-6-5-7-22(34)12-20)15-33(4,31(38)41)16-28-37-17-23(44-28)14-29(39)40/h5-7,10-13,17,19,24,27,30H,8-9,14-16,18H2,1-4H3,(H,39,40)/t24-,27-,30-,33-/m1/s1
定義日:2014-02-04
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
2U1
2U1
表記:6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
組成式:C33 H36 Cl2 N2 O6 S
SMILES:O=C(O)c1ccc(nc1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)CS(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C
InChi:InChI=1S/C33H36Cl2N2O6S/c1-32(2,3)44(41,42)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)43-33(4,31(37)40)17-26-15-12-23(18-36-26)30(38)39/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28-,29-,33+/m1/s1
定義日:2014-02-04
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
2U5
2U5
表記:6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid
組成式:C34 H38 Cl2 N2 O5 S
SMILES:O=C(O)c1ccc(nc1)CC5(C(=O)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C
InChi:InChI=1S/C34H38Cl2N2O5S/c1-33(2,3)44(42,43)20-29(21-8-9-21)38-30(22-10-13-25(35)14-11-22)28(23-6-5-7-26(36)16-23)18-34(4,32(38)41)17-27-15-12-24(19-37-27)31(39)40/h5-7,10-16,19,21,28-30H,8-9,17-18,20H2,1-4H3,(H,39,40)/t28-,29-,30-,34+/m1/s1
定義日:2014-02-05
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid
2U6
2U6
表記:6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
組成式:C33 H36 Cl2 N2 O6 S
SMILES:O=C(O)c1ccc(nc1)CC3(OC(c2cc(Cl)ccc2)C(N(C3=O)C(C4CC4)CS(=O)(=O)C(C)(C)C)c5ccc(Cl)cc5)C
InChi:InChI=1S/C33H36Cl2N2O6S/c1-32(2,3)44(41,42)19-27(20-8-9-20)37-28(21-10-13-24(34)14-11-21)29(22-6-5-7-25(35)16-22)43-33(4,31(37)40)17-26-15-12-23(18-36-26)30(38)39/h5-7,10-16,18,20,27-29H,8-9,17,19H2,1-4H3,(H,38,39)/t27-,28-,29-,33-/m1/s1
定義日:2014-02-05
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid
2U7
2U7
表記:[(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
組成式:C26 H31 Cl2 N O6 S
SMILES:Clc1cccc(c1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(CC)CS(=O)(=O)C(C)(C)C)CC(=O)O
InChi:InChI=1S/C26H31Cl2NO6S/c1-5-20(15-36(33,34)26(2,3)4)29-23(16-9-11-18(27)12-10-16)24(17-7-6-8-19(28)13-17)35-21(25(29)32)14-22(30)31/h6-13,20-21,23-24H,5,14-15H2,1-4H3,(H,30,31)/t20-,21-,23+,24+/m0/s1
定義日:2014-02-05
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:[(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
9Z8
9Z8
表記:6-(2-Mercaptoacetylamino)-N-phenylhexanamide
組成式:C14 H20 N2 O2 S
SMILES:O=C(Nc1ccccc1)CCCCCNC(=O)CS
InChi:InChI=1S/C14H20N2O2S/c17-13(16-12-7-3-1-4-8-12)9-5-2-6-10-15-14(18)11-19/h1,3-4,7-8,19H,2,5-6,9-11H2,(H,15,18)(H,16,17)
定義日:2014-02-14
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:N-phenyl-6-[(sulfanylacetyl)amino]hexanamide
PTJ
PTJ
表記:5'-O-[(S)-hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine
組成式:C16 H25 N5 O13 P2
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C16H25N5O13P2/c1-16(2,4-32-35(26,27)28)11(24)15(25)34-36(29,30)31-3-7-9(22)10(23)14(33-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-24H,3-4H2,1-2H3,(H,29,30)(H2,17,18,19)(H2,26,27,28)/t7-,9-,10-,11+,14-/m1/s1
定義日:2013-06-26
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:5'-O-[(S)-hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine
QWS
QWS
表記:4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide
組成式:C18 H19 N5 O3
SMILES:O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC(C)C)cc3
InChi:InChI=1S/C18H19N5O3/c1-10(2)26-12-7-6-11-4-3-5-15(13(11)8-12)23-9-14(21-18(20)25)16(22-23)17(19)24/h3-10H,1-2H3,(H2,19,24)(H3,20,21,25)
定義日:2013-08-09
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide
631
631
表記:(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
組成式:C29 H28 N4 O2
SMILES:O=C2Nc1ccc(OC)cc1C26CC6c4ccc5c(C=Cc3ccc(cc3)CN(C)C)nnc5c4
InChi:InChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1
定義日:2013-04-03
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:(1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
5K3
5K3
表記:4-[(3S)-3-hydroxy-3-methoxypropyl]phenol
組成式:C10 H14 O3
SMILES:Oc1ccc(cc1)CCC(O)OC
InChi:InChI=1S/C10H14O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,10-12H,4,7H2,1H3/t10-/m0/s1
定義日:2014-03-21
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-[(3S)-3-hydroxy-3-methoxypropyl]phenol
GXT
GXT
表記:ethanedial
組成式:C2 H2 O2
SMILES:O=CC=O
InChi:InChI=1S/C2H2O2/c3-1-2-4/h1-2H
定義日:2014-01-16
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:ethanedial
1E0
1E0
表記:4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
組成式:C18 H19 N5 O3
SMILES:O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OCCC)cc3
InChi:InChI=1S/C18H19N5O3/c1-2-8-26-12-7-6-11-4-3-5-15(13(11)9-12)23-10-14(21-18(20)25)16(22-23)17(19)24/h3-7,9-10H,2,8H2,1H3,(H2,19,24)(H3,20,21,25)
定義日:2013-08-09
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
23K
23K
表記:1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea
組成式:C27 H38 F N3 O4 S
SMILES:O=C(NC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2c(ccc(F)c2)S3(=O)=O)C(C)C
InChi:InChI=1S/C27H38FN3O4S/c1-18(2)21-14-20-15-22(28)11-12-25(20)36(34,35)31(16-21)17-24(32)23(13-19-9-7-6-8-10-19)29-26(33)30-27(3,4)5/h6-12,15,18,21,23-24,32H,13-14,16-17H2,1-5H3,(H2,29,30,33)/t21-,23-,24+/m0/s1
定義日:2013-08-26
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:1-tert-butyl-3-{(2S,3R)-4-[(4R)-7-fluoro-1,1-dioxido-4-(propan-2-yl)-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}urea

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件を2024-10-09に公開中

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