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2GX
2GX
表記:beta-phenyl-L-phenylalanine
組成式:C15 H15 N O2
SMILES:O=C(O)C(N)C(c1ccccc1)c2ccccc2
InChi:InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m0/s1
定義日:2013-02-15
最終更新日:2024-09-27
公開日:2016-10-26
識別子（ID）:beta-phenyl-L-phenylalanine
412
412
表記:(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE
組成式:C12 H18 B N3 O3
SMILES:OCC1OB(OC1)c2ccc(cc2)CCNC(=[N@H])N
InChi:InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
定義日:2005-06-02
最終更新日:2024-09-27
識別子（ID）:1-(2-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl)guanidine
2HF
2HF
表記:2-fluoro-L-histidine
組成式:C6 H9 F N3 O2
SMILES:Fc1[nH+]c(cn1)CC(N)C(=O)O
InChi:InChI=1S/C6H8FN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/p+1/t4-/m0/s1
定義日:2010-04-22
最終更新日:2024-09-27
識別子（ID）:3-(2-fluoro-1H-imidazol-3-ium-4-yl)-L-alanine
41H
41H
表記:(betaS)-beta-methyl-L-phenylalanine
組成式:C10 H13 N O2
SMILES:O=C(O)C(N)C(c1ccccc1)C
InChi:InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1
定義日:2015-01-09
最終更新日:2024-09-27
公開日:2016-02-03
識別子（ID）:(betaS)-beta-methyl-L-phenylalanine
41Q
41Q
表記:4-imino-L-homoserine
組成式:C4 H8 N2 O3
SMILES:O=C(O)C(N)CC(=[N@H])O
InChi:InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
定義日:2015-01-15
最終更新日:2024-09-27
公開日:2015-10-07
識別子（ID）:4-imino-L-homoserine
2HR
2HR
表記:HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER
組成式:C16 H27 O3 P
SMILES:O=P(O)(OCC(Cc1ccccc1)C)CCCCCC
InChi:InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m1/s1
定義日:2005-02-23
最終更新日:2024-09-27
識別子（ID）:(2R)-2-methyl-3-phenylpropyl hydrogen (S)-hexylphosphonate
2HS
2HS
表記:HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER
組成式:C16 H27 O3 P
SMILES:O=P(O)(OCC(Cc1ccccc1)C)CCCCCC
InChi:InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m0/s1
定義日:2005-02-23
最終更新日:2024-09-27
識別子（ID）:(2S)-2-methyl-3-phenylpropyl hydrogen (S)-hexylphosphonate
420
420
表記:N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE
組成式:C16 H20 I N3 O3 S
SMILES:ICC(=O)NCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
InChi:InChI=1S/C16H20IN3O3S/c1-20(2)14-7-3-6-13-12(14)5-4-8-15(13)24(22,23)19-10-9-18-16(21)11-17/h3-8,19H,9-11H2,1-2H3,(H,18,21)
定義日:2009-10-19
最終更新日:2024-09-27
識別子（ID）:N-[2-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]-2-iodoacetamide
2I0
2I0
表記:1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
組成式:C27 H29 N5 O4
SMILES:CCC(=O)N1CC[CH](C1)n2cc(c(n2)c3cccc(OC)c3)c4ncnc5cc(OC)c(OC)cc45
InChi:InChI=1S/C27H29N5O4/c1-5-25(33)31-10-9-18(14-31)32-15-21(26(30-32)17-7-6-8-19(11-17)34-2)27-20-12-23(35-3)24(36-4)13-22(20)28-16-29-27/h6-8,11-13,15-16,18H,5,9-10,14H2,1-4H3/t18-/m0/s1
定義日:2023-07-11
最終更新日:2024-09-27
公開日:2024-06-05
識別子（ID）:1-[(3~{S})-3-[4-(6,7-dimethoxyquinazolin-4-yl)-3-(3-methoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]propan-1-one
424
424
表記:(2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
組成式:C25 H25 Cl2 N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5
InChi:InChI=1S/C25H25Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
定義日:2010-10-15
最終更新日:2024-09-27
識別子（ID）:(4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide
2I5
2I5
表記:1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
組成式:C21 H22 Br N9 O2
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4cc(Br)ccc4O)c5c(N)ncnc25
InChi:InChI=1S/C21H22BrN9O2/c1-2-17(33)29-7-3-4-13(9-29)31-21-18(20(23)24-11-25-21)19(27-31)14-10-30(28-26-14)15-8-12(22)5-6-16(15)32/h5-6,8,10-11,13,32H,2-4,7,9H2,1H3,(H2,23,24,25)/t13-/m1/s1
定義日:2021-06-15
最終更新日:2024-09-27
公開日:2022-07-20
識別子（ID）:1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
2I6
2I6
表記:1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one
組成式:C25 H25 N5 O4
SMILES:CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(OC)c5
InChi:InChI=1S/C25H25N5O4/c1-4-23(31)30-12-17(13-30)34-22-9-18-20(10-21(22)33-3)26-14-27-25(18)19-11-28-29-24(19)15-6-5-7-16(8-15)32-2/h5-11,14,17H,4,12-13H2,1-3H3,(H,28,29)
定義日:2023-07-11
最終更新日:2024-09-27
公開日:2024-06-05
識別子（ID）:1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one
427
427
表記:(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE
組成式:C10 H14 B N3 O3
SMILES:OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2
InChi:InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
定義日:2005-06-02
最終更新日:2024-09-27
識別子（ID）:1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine
2I8
2I8
表記:3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
組成式:C27 H25 N7 O2
SMILES:CCC(=O)Nc1cc(cc(c1)c2n[nH]c3ccccc23)C(=O)NCc4cn(nn4)c5ccccc5C
InChi:InChI=1S/C27H25N7O2/c1-3-25(35)29-20-13-18(26-22-9-5-6-10-23(22)31-32-26)12-19(14-20)27(36)28-15-21-16-34(33-30-21)24-11-7-4-8-17(24)2/h4-14,16H,3,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)
定義日:2021-06-15
最終更新日:2024-09-27
公開日:2022-07-20
識別子（ID）:3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
2I9
2I9
表記:(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide
組成式:C28 H28 N2 O5 S
SMILES:CN(C)C(=O)C=CCNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
InChi:InChI=1S/C28H28N2O5S/c1-30(2)26(33)4-3-15-29-16-17-34-22-10-12-23(13-11-22)35-27-24-14-9-21(32)18-25(24)36-28(27)19-5-7-20(31)8-6-19/h3-14,18,29,31-32H,15-17H2,1-2H3/b4-3-
定義日:2022-01-27
最終更新日:2024-09-27
公開日:2023-01-25
識別子（ID）:(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide
2IE
2IE
表記:2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide
組成式:C26 H27 N3 O4
SMILES:O=C(CC)N1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
InChi:InChI=1S/C26H27N3O4/c1-2-24(30)29-14-6-7-18(17-29)19-15-23(25(27)31)26(28-16-19)33-22-12-10-21(11-13-22)32-20-8-4-3-5-9-20/h3-5,8-13,15-16,18H,2,6-7,14,17H2,1H3,(H2,27,31)/t18-/m0/s1
定義日:2021-06-28
最終更新日:2024-09-27
公開日:2021-10-06
識別子（ID）:2-(4-phenoxyphenoxy)-5-[(3R)-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide
2II
2II
表記:2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one
組成式:C31 H31 N5 O3
SMILES:CCC(=O)N1CC[CH](C1)n2cc(c3ccncc3)c(n2)c4cccc(OCc5ccc6c(CN(C)C6=O)c5)c4
InChi:InChI=1S/C31H31N5O3/c1-3-29(37)35-14-11-25(18-35)36-19-28(22-9-12-32-13-10-22)30(33-36)23-5-4-6-26(16-23)39-20-21-7-8-27-24(15-21)17-34(2)31(27)38/h4-10,12-13,15-16,19,25H,3,11,14,17-18,20H2,1-2H3/t25-/m0/s1
定義日:2023-07-11
最終更新日:2024-09-27
公開日:2024-06-05
識別子（ID）:2-methyl-5-[[3-[1-[(3~{S})-1-propanoylpyrrolidin-3-yl]-4-pyridin-4-yl-pyrazol-3-yl]phenoxy]methyl]-3~{H}-isoindol-1-one
2IJ
2IJ
表記:5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
組成式:C24 H24 N4 O3
SMILES:N=CN1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
InChi:InChI=1S/C24H24N4O3/c25-16-28-12-4-5-17(15-28)18-13-22(23(26)29)24(27-14-18)31-21-10-8-20(9-11-21)30-19-6-2-1-3-7-19/h1-3,6-11,13-14,16-17,25H,4-5,12,15H2,(H2,26,29)/b25-16-/t17-/m1/s1
定義日:2021-06-29
最終更新日:2024-09-27
公開日:2021-10-06
識別子（ID）:5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
2IX
2IX
表記:N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
組成式:C28 H37 F2 N11 O4
SMILES:C=CC(=O)N1CCC(CC1)C(=O)N(C)CC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1
InChi:InChI=1S/C28H37F2N11O4/c1-3-20(42)38-6-4-18(5-7-38)25(44)37(2)17-21(43)39-8-10-40(11-9-39)27-34-24(19-16-32-26(31)33-22(19)23(29)30)35-28(36-27)41-12-14-45-15-13-41/h3,16,18,23H,1,4-15,17H2,2H3,(H2,31,32,33)
定義日:2021-06-30
最終更新日:2024-09-27
公開日:2022-04-06
識別子（ID）:N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
42X
42X
表記:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide
組成式:C14 H28 N3 O8 P
SMILES:O=P(OCC(C(O)C(=O)NCCC(=O)NCCNC(=O)CC)(C)C)(O)O
InChi:InChI=1S/C14H28N3O8P/c1-4-10(18)15-7-8-16-11(19)5-6-17-13(21)12(20)14(2,3)9-25-26(22,23)24/h12,20H,4-9H2,1-3H3,(H,15,18)(H,16,19)(H,17,21)(H2,22,23,24)/t12-/m0/s1
定義日:2015-01-23
最終更新日:2024-09-27
公開日:2016-01-27
識別子（ID）:N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-[2-(propanoylamino)ethyl]-beta-alaninamide
42Y
42Y
表記:O-propanoyl-L-serine
組成式:C6 H11 N O4
SMILES:O=C(OCC(C(=O)O)N)CC
InChi:InChI=1S/C6H11NO4/c1-2-5(8)11-3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
定義日:2015-01-23
最終更新日:2024-09-27
公開日:2016-01-27
識別子（ID）:O-propanoyl-L-serine
432
432
表記:O-butanoyl-L-serine
組成式:C7 H13 N O4
SMILES:O=C(OCC(C(=O)O)N)CCC
InChi:InChI=1S/C7H13NO4/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m0/s1
定義日:2015-01-23
最終更新日:2024-09-27
公開日:2016-01-27
識別子（ID）:O-butanoyl-L-serine
2JC
2JC
表記:N-ethylglycine
組成式:C4 H9 N O2
SMILES:O=C(O)CNCC
InChi:InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
定義日:2013-10-28
最終更新日:2024-09-27
公開日:2013-11-06
識別子（ID）:N-ethylglycine
2JF
2JF
表記:(2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate
組成式:C13 H24 N2 O5
SMILES:O=CC(N)COC(=O)CCCNC(=O)C(O)CC(C)C
InChi:InChI=1S/C13H24N2O5/c1-9(2)6-11(17)13(19)15-5-3-4-12(18)20-8-10(14)7-16/h7,9-11,17H,3-6,8,14H2,1-2H3,(H,15,19)/t10-,11+/m1/s1
定義日:2013-10-29
最終更新日:2024-09-27
公開日:2014-02-19
識別子（ID）:(2S)-2-amino-3-oxopropyl 4-{[(2S)-2-hydroxy-4-methylpentanoyl]amino}butanoate
2JG
2JG
表記:(2S)-2-amino-3-oxopropyl hexanoate
組成式:C9 H17 N O3
SMILES:O=CC(N)COC(=O)CCCCC
InChi:InChI=1S/C9H17NO3/c1-2-3-4-5-9(12)13-7-8(10)6-11/h6,8H,2-5,7,10H2,1H3/t8-/m1/s1
定義日:2013-10-29
最終更新日:2024-09-27
公開日:2014-02-19
識別子（ID）:(2S)-2-amino-3-oxopropyl hexanoate

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