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A1I8X
A1I8X
表記:2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanamide
組成式:C11 H9 Cl N6 O
SMILES:NC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
InChi:InChI=1S/C11H9ClN6O/c12-7-3-15-11-6(1-2-14-11)10(7)8-4-18(17-16-8)5-9(13)19/h1-4H,5H2,(H2,13,19)(H,14,15)
定義日:2025-03-26
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:2-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]ethanamide
A1I9A
A1I9A
表記:2-[(3-carboxy-4-nitro-phenyl)disulfanyl]ethyl-trimethyl-azanium
組成式:C12 H17 N2 O4 S2
SMILES:C[N+](C)(C)CCSSc1ccc(c(c1)C(O)=O)[N+]([O-])=O
InChi:InChI=1S/C12H16N2O4S2/c1-14(2,3)6-7-19-20-9-4-5-11(13(17)18)10(8-9)12(15)16/h4-5,8H,6-7H2,1-3H3/p+1
定義日:2025-04-01
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:2-[(3-carboxy-4-nitro-phenyl)disulfanyl]ethyl-trimethyl-azanium
A1IDQ
A1IDQ
表記:3-ethyl-~{N}-(8-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyridine-4-carboxamide
組成式:C18 H19 N3 O2
SMILES:CCc1cnccc1C(=O)Nc2cc(C)c3NC(=O)CCc3c2
InChi:InChI=1S/C18H19N3O2/c1-3-12-10-19-7-6-15(12)18(23)20-14-8-11(2)17-13(9-14)4-5-16(22)21-17/h6-10H,3-5H2,1-2H3,(H,20,23)(H,21,22)
定義日:2024-06-06
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:3-ethyl-~{N}-(8-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)pyridine-4-carboxamide
A1ITR
A1ITR
表記:4-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoylamino]benzoic acid
組成式:C19 H14 N4 O4 S
SMILES:OC(=O)c1ccc(NC(=O)CSc2oc(nn2)c3c[nH]c4ccccc34)cc1
InChi:InChI=1S/C19H14N4O4S/c24-16(21-12-7-5-11(6-8-12)18(25)26)10-28-19-23-22-17(27-19)14-9-20-15-4-2-1-3-13(14)15/h1-9,20H,10H2,(H,21,24)(H,25,26)
別名:4-[[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
定義日:2024-11-08
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:4-[2-[[5-(1~{H}-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanoylamino]benzoic acid
A1ITY
A1ITY
表記:4-[(3,5-dimethoxyphenyl)methoxy]naphthalene-1-sulfonic acid
組成式:C19 H18 O6 S
SMILES:COc1cc(COc2ccc(c3ccccc23)[S](O)(=O)=O)cc(OC)c1
InChi:InChI=1S/C19H18O6S/c1-23-14-9-13(10-15(11-14)24-2)12-25-18-7-8-19(26(20,21)22)17-6-4-3-5-16(17)18/h3-11H,12H2,1-2H3,(H,20,21,22)
定義日:2024-11-12
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:4-[(3,5-dimethoxyphenyl)methoxy]naphthalene-1-sulfonic acid
A1ITZ
A1ITZ
表記:5-cyclobutyl-3-pyridin-2-yl-1,2,4-oxadiazole
組成式:C11 H11 N3 O
SMILES:C1CC(C1)c2onc(n2)c3ccccn3
InChi:InChI=1S/C11H11N3O/c1-2-7-12-9(6-1)10-13-11(15-14-10)8-4-3-5-8/h1-2,6-8H,3-5H2
定義日:2024-11-12
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:5-cyclobutyl-3-pyridin-2-yl-1,2,4-oxadiazole
A1IWA
A1IWA
表記:[(2R,3S,4S)-4-oxidanyl-2-[(4-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl] ethanoate
組成式:C16 H19 N O4
SMILES:CC(=O)O[CH]1[CH](O)CN[CH]1Cc2ccc(OCC#C)cc2
InChi:InChI=1S/C16H19NO4/c1-3-8-20-13-6-4-12(5-7-13)9-14-16(21-11(2)18)15(19)10-17-14/h1,4-7,14-17,19H,8-10H2,2H3/t14-,15+,16+/m1/s1
定義日:2024-12-06
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:[(2~{R},3~{S},4~{S})-4-oxidanyl-2-[(4-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl] ethanoate
A1JDY
A1JDY
表記:4-hydroxypyridazine
組成式:C4 H4 N2 O
SMILES:Oc1ccnnc1
InChi:InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)
別名:pyridazin-4-ol
定義日:2025-05-23
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:pyridazin-4-ol
A1JDZ
A1JDZ
表記:1~{H}-imidazole-2,4-diol
組成式:C3 H4 N2 O2
SMILES:Oc1[nH]cc(O)n1
InChi:InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1,6H,(H2,4,5,7)
定義日:2025-05-23
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:1~{H}-imidazole-2,4-diol
A1L9F
A1L9F
表記:N-(1-pyrenyl)maleimide
組成式:C20 H11 N O2
SMILES:O=C1C=CC(=O)N1c2ccc3ccc4cccc5ccc2c3c45
InChi:InChI=1S/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H
別名:1-pyren-1-ylpyrrole-2,5-dione
定義日:2025-04-30
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:1-pyren-1-ylpyrrole-2,5-dione
A1MBD
A1MBD
表記:(3~{R})-2-oxidanyl-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
組成式:C12 H14 B N O5
SMILES:CCC(=O)N[CH]1Cc2cccc(C(O)=O)c2OB1O
InChi:InChI=1S/C12H14BNO5/c1-2-10(15)14-9-6-7-4-3-5-8(12(16)17)11(7)19-13(9)18/h3-5,9,18H,2,6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
定義日:2025-08-08
最終更新日:2025-11-14
公開日:2025-11-19
識別子（ID）:(3~{R})-2-oxidanyl-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
XIE
XIE
表記:Nicotinaldehyde
組成式:C6 H5 N O
SMILES:O=Cc1cccnc1
InChi:InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
別名:NICOTINALDEHYDE
定義日:2022-11-22
最終更新日:2025-11-13
公開日:2024-12-25
識別子（ID）:pyridine-3-carbaldehyde
A1EEY
A1EEY
表記:Chlorpropamide
組成式:C10 H13 Cl N2 O3 S
SMILES:CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1
InChi:InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
定義日:2024-11-01
最終更新日:2025-11-13
公開日:2025-04-16
識別子（ID）:1-(4-chlorophenyl)sulfonyl-3-propyl-urea
A1ELK
A1ELK
表記:Linafexor
組成式:C28 H25 Cl2 F N4 O4
SMILES:Fc1cc(ccc1C2=NOC(=O)N2)N3[CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
InChi:InChI=1S/C28H25Cl2FN4O4/c29-21-2-1-3-22(30)24(21)25-20(26(38-33-25)14-4-5-14)13-37-18-10-15-6-7-16(11-18)35(15)17-8-9-19(23(31)12-17)27-32-28(36)39-34-27/h1-3,8-9,12,14-16,18H,4-7,10-11,13H2,(H,32,34,36)/t15-,16+,18+
定義日:2025-02-08
最終更新日:2025-11-13
公開日:2025-08-06
識別子（ID）:3-[4-[(1~{S},5~{R})-3-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-2-fluoranyl-phenyl]-4~{H}-1,2,4-oxadiazol-5-one
A1EAD
A1EAD
表記:SCH-900271
組成式:C14 H16 N2 O4
SMILES:CC1(CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3)CC1
InChi:InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
定義日:2024-08-06
最終更新日:2025-11-13
公開日:2025-04-02
識別子（ID）:5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione
VUC
VUC
表記:melphalan
組成式:C13 H18 Cl2 N2 O2
SMILES:N[CH](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O
InChi:InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
別名:(2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
定義日:2023-08-18
最終更新日:2025-11-12
公開日:2025-02-12
識別子（ID）:(2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
A1BYZ
A1BYZ
表記:Simvastatin
組成式:C25 H38 O5
SMILES:CC(C)(CC)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12
InChi:InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
別名:(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
定義日:2025-03-05
最終更新日:2025-11-12
公開日:2025-10-08
識別子（ID）:(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
A1CEA
A1CEA
表記:Canertinib
組成式:C24 H25 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc1ncnc2cc(OCCCN3CCOCC3)c(NC(=O)C=C)cc21
InChi:InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
別名:N-{4-(3-chloro-4-fluoroanilino)-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide
定義日:2025-05-27
最終更新日:2025-11-12
公開日:2025-10-08
識別子（ID）:N-{4-(3-chloro-4-fluoroanilino)-7-[3-(morpholin-4-yl)propoxy]quinazolin-6-yl}prop-2-enamide
A1LXC
A1LXC
表記:Salvianolic Acid B
組成式:C36 H32 O16
SMILES:OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)CCc2ccc(O)c3O[CH]([CH](C(=O)O[CH](Cc4ccc(O)c(O)c4)C(O)=O)c23)c5ccc(O)c(O)c5
InChi:InChI=1S/C36H32O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-4,6-9,11-12,15,27-28,31-32,37-43H,5,10,13-14H2,(H,45,46)(H,47,48)/t27-,28-,31+,32-/m1/s1
定義日:2024-01-31
最終更新日:2025-11-12
公開日:2025-10-01
識別子（ID）:(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-[3-[(2~{S},3~{S})-2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]oxycarbonyl-7-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]propanoyloxy]propanoic acid
XTX
XTX
表記:tris($l^{3}-oxidanylidynemethyl)manganese
組成式:C3 Mn O3
SMILES:[Mn].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChi:InChI=1S/3CO.Mn/c3*1-2
定義日:2023-11-10
最終更新日:2025-11-11
公開日:2024-07-31
識別子（ID）:tris($l^{3}-oxidanylidynemethyl)manganese
ZN0
ZN0
表記:Triethyltin chloride
組成式:C6 H15 Cl Sn
SMILES:CC[Sn](Cl)(CC)CC
InChi:InChI=1S/3C2H5.ClH.Sn/c3*1-2
定義日:2016-12-16
最終更新日:2025-11-11
公開日:2017-01-11
識別子（ID）:chloranyl(triethyl)stannane
ZN8
ZN8
表記:Trimethyltin chloride
組成式:C3 H9 Cl Sn
SMILES:C[Sn](C)(C)Cl
InChi:InChI=1S/3CH3.ClH.Sn/h3*1H3
定義日:2016-12-16
最終更新日:2025-11-11
公開日:2017-01-11
識別子（ID）:chloranyl(trimethyl)stannane
ZN9
ZN9
表記:Trimethyllead bromide
組成式:C3 H9 Br Pb
SMILES:C[Pb](C)(C)Br
InChi:InChI=1S/3CH3.BrH.Pb/h3*1H3
定義日:2016-12-16
最終更新日:2025-11-11
公開日:2017-01-11
識別子（ID）:bromanyl(trimethyl)plumbane
VG1
VG1
表記:ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADATE
組成式:C6 H13 O12 P V
SMILES:O=P(OC1OC(C(O)C(O)C1O)CO[V](=O)(=O)O)(O)O
InChi:InChI=1S/C6H12O9P.H2O.2O.V/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13
定義日:1999-08-24
最終更新日:2025-11-11
識別子（ID）:hydroxy(dioxo)(1-O-phosphono-alpha-D-glucopyranosato-kappaO~6~)vanadium
RU2
RU2
表記:pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium
組成式:C H10 O6 Ru
SMILES:[OH2+][Ru]([OH2+])([OH2+])([OH2+])([OH2+])C#[O+]
InChi:InChI=1S/CO.5H2O.Ru/c1-2
定義日:2017-06-27
最終更新日:2025-11-11
公開日:2017-07-26
識別子（ID）:pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium

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