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A1I03
A1I03
表記:~{N}-[(2~{S})-2-methyl-2-oxidanyl-3-[[(2~{S})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{H}-pyrazole-3-carboxamide
組成式:C15 H21 N5 O3
SMILES:C[CH](n1cccc1)C(=O)NC[C](C)(O)CNC(=O)c2cc[nH]n2
InChi:InChI=1S/C15H21N5O3/c1-11(20-7-3-4-8-20)13(21)16-9-15(2,23)10-17-14(22)12-5-6-18-19-12/h3-8,11,23H,9-10H2,1-2H3,(H,16,21)(H,17,22)(H,18,19)/t11-,15-/m0/s1
定義日:2025-02-03
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:~{N}-[(2~{S})-2-methyl-2-oxidanyl-3-[[(2~{S})-2-pyrrol-1-ylpropanoyl]amino]propyl]-1~{H}-pyrazole-3-carboxamide
A1I0O
A1I0O
表記:4-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid
組成式:C8 H11 N3 O3
SMILES:OC(=O)CCCNC(=O)c1cc[nH]n1
InChi:InChI=1S/C8H11N3O3/c12-7(13)2-1-4-9-8(14)6-3-5-10-11-6/h3,5H,1-2,4H2,(H,9,14)(H,10,11)(H,12,13)
定義日:2025-01-31
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:4-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid
A1I2I
A1I2I
表記:[[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C10 H18 N3 O13 P3
SMILES:CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)N=C1N
InChi:InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)
定義日:2025-02-17
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:[[(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
A1I6Z
A1I6Z
表記:Zidesamtinib
組成式:C22 H22 F N7 O
SMILES:CCn1ncc2Cc3nn(C)nc3c4ccc(F)cc4[CH](C)Oc5cc(cnc5N)c12
InChi:InChI=1S/C22H22FN7O/c1-4-30-21-13(11-26-30)7-18-20(28-29(3)27-18)16-6-5-15(23)9-17(16)12(2)31-19-8-14(21)10-25-22(19)24/h5-6,8-12H,4,7H2,1-3H3,(H2,24,25)/t12-/m1/s1
定義日:2025-03-19
最終更新日:2025-04-25
公開日:2025-04-30
A1BCY
A1BCY
表記:N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
組成式:C21 H28 N4 O5 S
SMILES:CS(=O)(=O)CCC(C=N)NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1
InChi:InChI=1S/C21H28N4O5S/c1-30-19-5-3-4-16-15(19)11-18(24-16)21(27)25-17(10-13-6-7-13)20(26)23-14(12-22)8-9-31(2,28)29/h3-5,11-14,17,22,24H,6-10H2,1-2H3,(H,23,26)(H,25,27)/b22-12+/t14-,17-/m0/s1
定義日:2024-10-07
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
A1BCZ
A1BCZ
表記:N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
組成式:C23 H29 N5 O4
SMILES:COc1cccc2[NH]c(cc12)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)C=N
InChi:InChI=1S/C23H29N5O4/c1-32-20-4-2-3-17-16(20)11-19(27-17)23(31)28-18(9-13-5-6-13)22(30)26-15(12-24)10-14-7-8-25-21(14)29/h2-4,11-15,18,24,27H,5-10H2,1H3,(H,25,29)(H,26,30)(H,28,31)/b24-12+/t14-,15+,18-/m0/s1
定義日:2024-10-07
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
A1BNA
A1BNA
表記:(2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid
組成式:C18 H18 O8
SMILES:O=C(O)C(OC)C1Cc2cc3cc(O)c(C)c(O)c3c(O)c2C(=O)C1O
InChi:InChI=1S/C18H18O8/c1-6-10(19)5-8-3-7-4-9(17(26-2)18(24)25)14(21)16(23)12(7)15(22)11(8)13(6)20/h3,5,9,14,17,19-22H,4H2,1-2H3,(H,24,25)/t9-,14+,17+/m1/s1
定義日:2025-01-02
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(2S)-methoxy[(2R,3S)-3,5,7,10-tetrahydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]acetic acid
A1BNB
A1BNB
表記:methyl 5-methyl-L-tryptophanate
組成式:C13 H16 N2 O2
SMILES:O=C(OC)C(N)Cc1c[NH]c2ccc(C)cc21
InChi:InChI=1S/C13H16N2O2/c1-8-3-4-12-10(5-8)9(7-15-12)6-11(14)13(16)17-2/h3-5,7,11,15H,6,14H2,1-2H3/t11-/m0/s1
定義日:2025-01-02
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:methyl 5-methyl-L-tryptophanate
A1L1B
A1L1B
表記:(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide
組成式:C30 H29 F N4 O3
SMILES:C[CH](O)C(=O)N(c1ccc(nc1)c2ccccc2)[C](C)(C(=O)N[CH](C)c3ccc(F)cc3)c4cccnc4
InChi:InChI=1S/C30H29FN4O3/c1-20(22-11-13-25(31)14-12-22)34-29(38)30(3,24-10-7-17-32-18-24)35(28(37)21(2)36)26-15-16-27(33-19-26)23-8-5-4-6-9-23/h4-21,36H,1-3H3,(H,34,38)/t20-,21+,30+/m0/s1
定義日:2024-04-26
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(2~{R})-~{N}-[(1~{S})-1-(4-fluorophenyl)ethyl]-2-[[(2~{R})-2-oxidanylpropanoyl]-(6-phenylpyridin-3-yl)amino]-2-pyridin-3-yl-propanamide
A1L1R
A1L1R
表記:~{N}-(7-methyl-1,8-naphthyridin-2-yl)-2-[[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxidanylidene-ethyl]amino]ethanamide
組成式:C22 H21 N7 O2
SMILES:Cc1ccc2ccc(NC(=O)CNCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1
InChi:InChI=1S/C22H21N7O2/c1-13-3-5-15-7-9-17(28-21(15)24-13)26-19(30)11-23-12-20(31)27-18-10-8-16-6-4-14(2)25-22(16)29-18/h3-10,23H,11-12H2,1-2H3,(H,24,26,28,30)(H,25,27,29,31)
定義日:2024-05-09
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:~{N}-(7-methyl-1,8-naphthyridin-2-yl)-2-[[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxidanylidene-ethyl]amino]ethanamide
A1L4V
A1L4V
表記:2-methyl-2-[[4-oxidanyl-2-oxidanylidene-1-(1,3-thiazol-4-ylmethoxy)quinolin-3-yl]carbonylamino]propanoic acid
組成式:C18 H17 N3 O6 S
SMILES:CC(C)(NC(=O)C1=C(O)c2ccccc2N(OCc3cscn3)C1=O)C(O)=O
InChi:InChI=1S/C18H17N3O6S/c1-18(2,17(25)26)20-15(23)13-14(22)11-5-3-4-6-12(11)21(16(13)24)27-7-10-8-28-9-19-10/h3-6,8-9,22H,7H2,1-2H3,(H,20,23)(H,25,26)
定義日:2024-10-09
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:2-methyl-2-[[4-oxidanyl-2-oxidanylidene-1-(1,3-thiazol-4-ylmethoxy)quinolin-3-yl]carbonylamino]propanoic acid
A1B8B
A1B8B
表記:6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine
組成式:C20 H21 N5
SMILES:CN1CCN(CC1)c1nnc(c2ccccc2)c(c1)c1ccncc1
InChi:InChI=1S/C20H21N5/c1-24-11-13-25(14-12-24)19-15-18(16-7-9-21-10-8-16)20(23-22-19)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
定義日:2025-04-09
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine
A1A0A
A1A0A
表記:(6M)-6-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine
組成式:C18 H19 F4 N3
SMILES:Cc1cc(nc(N)c1)c1cc(cc(F)c1F)CN1CCC(F)(F)CC1
InChi:InChI=1S/C18H19F4N3/c1-11-6-15(24-16(23)7-11)13-8-12(9-14(19)17(13)20)10-25-4-2-18(21,22)3-5-25/h6-9H,2-5,10H2,1H3,(H2,23,24)
定義日:2024-07-30
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(6M)-6-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,3-difluorophenyl}-4-methylpyridin-2-amine
A1A0B
A1A0B
表記:(6M)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine
組成式:C14 H15 F2 N3
SMILES:Cc1cc(nc(N)c1)c1cc(CNC)cc(F)c1F
InChi:InChI=1S/C14H15F2N3/c1-8-3-12(19-13(17)4-8)10-5-9(7-18-2)6-11(15)14(10)16/h3-6,18H,7H2,1-2H3,(H2,17,19)
定義日:2024-07-30
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(6M)-6-{2,3-difluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine
A1A0E
A1A0E
表記:(2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine
組成式:C13 H16 N4
SMILES:Cc1cc(nc(N)c1)c1cc(CNC)cnc1
InChi:InChI=1S/C13H16N4/c1-9-3-12(17-13(14)4-9)11-5-10(6-15-2)7-16-8-11/h3-5,7-8,15H,6H2,1-2H3,(H2,14,17)
定義日:2024-07-30
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine
A1A0F
A1A0F
表記:(6P)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine
組成式:C15 H16 F3 N3
SMILES:Cc1cc(nc(N)c1)c1cc(CNC)cc(c1)C(F)(F)F
InChi:InChI=1S/C15H16F3N3/c1-9-3-13(21-14(19)4-9)11-5-10(8-20-2)6-12(7-11)15(16,17)18/h3-7,20H,8H2,1-2H3,(H2,19,21)
定義日:2024-07-30
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(6P)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine
A1A3F
A1A3F
表記:(3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile
組成式:C15 H16 N4
SMILES:Cc1cc(nc(N)c1)c1cc(C#N)cc(CNC)c1
InChi:InChI=1S/C15H16N4/c1-10-3-14(19-15(17)4-10)13-6-11(8-16)5-12(7-13)9-18-2/h3-7,18H,9H2,1-2H3,(H2,17,19)
定義日:2024-08-23
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:(3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile
A1A8T
A1A8T
表記:3-methyl-L-isovaline
組成式:C6 H13 N O2
SMILES:CC(C)C(C)(N)C(=O)O
InChi:InChI=1S/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m0/s1
定義日:2024-09-20
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:3-methyl-L-isovaline
PKX
PKX
表記:4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide
組成式:C32 H34 N6 O4
SMILES:Cc1cc(C#N)cc(C)c1Oc1nc(nc2cc(OC)c(OC)cc21)NC1CCN(Cc2ccc(cc2)C(N)=O)CC1
InChi:InChI=1S/C32H34N6O4/c1-19-13-22(17-33)14-20(2)29(19)42-31-25-15-27(40-3)28(41-4)16-26(25)36-32(37-31)35-24-9-11-38(12-10-24)18-21-5-7-23(8-6-21)30(34)39/h5-8,13-16,24H,9-12,18H2,1-4H3,(H2,34,39)(H,35,36,37)
定義日:2022-05-27
最終更新日:2025-04-25
公開日:2025-04-30
識別子（ID）:4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide
5TI
5TI
表記:5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
組成式:C14 H12 N2 O4
SMILES:COc1ccc(C=CC=C2C(=O)NC(=O)NC2=O)cc1
InChi:InChI=1S/C14H12N2O4/c1-20-10-7-5-9(6-8-10)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)
定義日:2021-08-24
最終更新日:2025-04-25
公開日:2021-12-29
識別子（ID）:5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
B7M
B7M
表記:(10E,12Z)-hexadeca-10,12-dienal
組成式:C16 H28 O
SMILES:O=CCCCCCCCCC=CC=C/CCC
InChi:InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4-,7-6+
定義日:2009-03-12
最終更新日:2025-04-24
識別子（ID）:(10E,12Z)-hexadeca-10,12-dienal
HY1
HY1
表記:PHENYLACETALDEHYDE
組成式:C8 H8 O
SMILES:O=CCc1ccccc1
InChi:InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
定義日:1999-08-26
最終更新日:2025-04-22
識別子（ID）:phenylacetaldehyde
A1BZA
A1BZA
表記:3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]benzamide
組成式:C17 H10 Cl F3 N2 O2
SMILES:Clc1cccc(c1)C(=O)Nc1cc(cc(c1)c1cnco1)C(F)(F)F
InChi:InChI=1S/C17H10ClF3N2O2/c18-13-3-1-2-10(5-13)16(24)23-14-6-11(15-8-22-9-25-15)4-12(7-14)17(19,20)21/h1-9H,(H,23,24)
定義日:2025-03-06
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)phenyl]benzamide
A1BZB
A1BZB
表記:3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)phenyl]-N-(propan-2-yl)benzene-1-sulfonamide
組成式:C18 H17 Cl N2 O3 S
SMILES:Clc1cccc(c1)S(=O)(=O)N(c1cccc(c1)c1cnco1)C(C)C
InChi:InChI=1S/C18H17ClN2O3S/c1-13(2)21(25(22,23)17-8-4-6-15(19)10-17)16-7-3-5-14(9-16)18-11-20-12-24-18/h3-13H,1-2H3
定義日:2025-03-06
最終更新日:2025-04-18
公開日:2025-04-23
識別子（ID）:3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)phenyl]-N-(propan-2-yl)benzene-1-sulfonamide
Y7Z
Y7Z
表記:UCL1684
組成式:C34 H30 N4
SMILES:C1Nc2cc[n](Cc3cccc(C[n]4ccc(NCc5ccc1cc5)c6ccccc46)c3)c7ccccc27
InChi:InChI=1S/C34H30N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20,35-36H,21-24H2
定義日:2023-11-28
最終更新日:2025-04-18
公開日:2025-04-23

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