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A1ITW
A1ITW
表記:(3~{S})-3-[(3~{R})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-one
組成式:C21 H21 N O2
SMILES:O=C1C[CH](C(=O)N2CCC[CH](C2)c3ccccc3)c4ccccc14
InChi:InChI=1S/C21H21NO2/c23-20-13-19(17-10-4-5-11-18(17)20)21(24)22-12-6-9-16(14-22)15-7-2-1-3-8-15/h1-5,7-8,10-11,16,19H,6,9,12-14H2/t16-,19-/m0/s1
別名:(3S)-3-[(3R)-3-phenylpiperidine-1-carbonyl]indan-1-one
定義日:2024-11-12
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:(3~{S})-3-[(3~{R})-3-phenylpiperidin-1-yl]carbonyl-2,3-dihydroinden-1-one
A1L3Q
A1L3Q
表記:CpY
組成式:C17 H25 N O2
SMILES:CCN(CC)[CH](CO)c1cccc2c(C)c(CC)oc12
InChi:InChI=1S/C17H25NO2/c1-5-16-12(4)13-9-8-10-14(17(13)20-16)15(11-19)18(6-2)7-3/h8-10,15,19H,5-7,11H2,1-4H3/t15-/m0/s1
別名:(2~{R})-2-(diethylamino)-2-(2-ethyl-3-methyl-1-benzofuran-7-yl)ethanol
定義日:2024-08-16
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:(2~{R})-2-(diethylamino)-2-(2-ethyl-3-methyl-1-benzofuran-7-yl)ethanol
A1L3Z
A1L3Z
表記:(2~{S},3~{S},4~{S})-2-[(1~{S})-1,2-bis(oxidanyl)ethyl]pyrrolidine-3,4-diol
組成式:C6 H13 N O4
SMILES:OC[CH](O)[CH]1NC[CH](O)[CH]1O
InChi:InChI=1S/C6H13NO4/c8-2-4(10)5-6(11)3(9)1-7-5/h3-11H,1-2H2/t3-,4+,5-,6+/m0/s1
定義日:2024-08-22
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:(2~{S},3~{S},4~{S})-2-[(1~{S})-1,2-bis(oxidanyl)ethyl]pyrrolidine-3,4-diol
A1LWE
A1LWE
表記:[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C11 H18 N5 O14 P3
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
InChi:InChI=1S/C11H18N5O14P3/c1-26-7-6(17)4(2-27-32(22,23)30-33(24,25)29-31(19,20)21)28-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7-,10-/m1/s1
定義日:2024-01-15
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:[[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
A1LXY
A1LXY
表記:~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
組成式:C24 H28 N2 O3
SMILES:CCN(CC)C(=O)c1ccc(cc1)C2=CC3(CCNCC3)Oc4cccc(O)c24
InChi:InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3
定義日:2024-02-06
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:~{N},~{N}-diethyl-4-(5-oxidanylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
A1BDA
A1BDA
表記:5-chloro-2,3-dihydro-1H-inden-1-one
組成式:C9 H7 Cl O
SMILES:Clc1ccc2C(=O)CCc2c1
InChi:InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
別名:5-chloro-1-indanone
定義日:2024-10-14
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:5-chloro-2,3-dihydro-1H-inden-1-one
A1BDB
A1BDB
表記:(3S)-piperidine-3-carboxylic acid
組成式:C6 H11 N O2
SMILES:O=C(O)C1CCCNC1
InChi:InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
定義日:2024-10-14
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:(3S)-piperidine-3-carboxylic acid
A1BDU
A1BDU
表記:(1H-indol-5-yl)methanol
組成式:C9 H9 N O
SMILES:OCc1cc2cc[NH]c2cc1
InChi:InChI=1S/C9H9NO/c11-6-7-1-2-9-8(5-7)3-4-10-9/h1-5,10-11H,6H2
定義日:2024-10-18
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:(1H-indol-5-yl)methanol
A1BDV
A1BDV
表記:(2H-1,3-benzodioxol-5-yl)methanol
組成式:C8 H8 O3
SMILES:OCc1ccc2OCOc2c1
InChi:InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2
別名:piperonyl alcohol
定義日:2024-10-18
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:(2H-1,3-benzodioxol-5-yl)methanol
A1BDW
A1BDW
表記:(1,4-phenylene)dimethanol
組成式:C8 H10 O2
SMILES:OCc1ccc(CO)cc1
InChi:InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
定義日:2024-10-18
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:(1,4-phenylene)dimethanol
A1BDX
A1BDX
表記:(1-benzofuran-5-yl)methanol
組成式:C9 H8 O2
SMILES:OCc1cc2ccoc2cc1
InChi:InChI=1S/C9H8O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,10H,6H2
定義日:2024-10-18
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:(1-benzofuran-5-yl)methanol
A1BFA
A1BFA
表記:4-acetylpiperazine-1-carboxamide
組成式:C7 H13 N3 O2
SMILES:O=C(N)N1CCN(CC1)C(C)=O
InChi:InChI=1S/C7H13N3O2/c1-6(11)9-2-4-10(5-3-9)7(8)12/h2-5H2,1H3,(H2,8,12)
定義日:2024-11-04
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:4-acetylpiperazine-1-carboxamide
A1BFB
A1BFB
表記:2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate
組成式:C14 H14 O4
SMILES:CC(=O)Oc1ccc2c(c1)OC(=O)C=C2CCC
InChi:InChI=1S/C14H14O4/c1-3-4-10-7-14(16)18-13-8-11(17-9(2)15)5-6-12(10)13/h5-8H,3-4H2,1-2H3
定義日:2024-11-04
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate
A1BFC
A1BFC
表記:3-(2-methylpropanamido)benzamide
組成式:C11 H14 N2 O2
SMILES:O=C(Nc1cc(ccc1)C(N)=O)C(C)C
InChi:InChI=1S/C11H14N2O2/c1-7(2)11(15)13-9-5-3-4-8(6-9)10(12)14/h3-7H,1-2H3,(H2,12,14)(H,13,15)
定義日:2024-11-04
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:3-(2-methylpropanamido)benzamide
A1BFF
A1BFF
表記:N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide
組成式:C9 H18 N2 O3 S
SMILES:O=C(C)N1CCCC(CNS(C)(=O)=O)C1
InChi:InChI=1S/C9H18N2O3S/c1-8(12)11-5-3-4-9(7-11)6-10-15(2,13)14/h9-10H,3-7H2,1-2H3
定義日:2024-11-04
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide
A1BFQ
A1BFQ
表記:1,3-dimethyl-1H-pyrazolo[3,4-d]pyridazin-7-ol
組成式:C7 H8 N4 O
SMILES:Oc1nncc2c1n(C)nc2C
InChi:InChI=1S/C7H8N4O/c1-4-5-3-8-9-7(12)6(5)11(2)10-4/h3H,1-2H3,(H,9,12)
定義日:2024-11-04
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:1,3-dimethyl-1H-pyrazolo[3,4-d]pyridazin-7-ol
A1BFR
A1BFR
表記:(5S)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide
組成式:C10 H18 N2 O3
SMILES:CN(C)C(=O)N1CCOCC21COCC2
InChi:InChI=1S/C10H18N2O3/c1-11(2)9(13)12-4-6-15-8-10(12)3-5-14-7-10/h3-8H2,1-2H3/t10-/m0/s1
定義日:2024-11-04
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:(5S)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide
A1BFU
A1BFU
表記:1-(3-methoxyazetidine-1-sulfonyl)pyrrolidine
組成式:C8 H16 N2 O3 S
SMILES:O=S(=O)(N1CC(OC)C1)N1CCCC1
InChi:InChI=1S/C8H16N2O3S/c1-13-8-6-10(7-8)14(11,12)9-4-2-3-5-9/h8H,2-7H2,1H3
定義日:2024-11-04
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:1-(3-methoxyazetidine-1-sulfonyl)pyrrolidine
A1BFV
A1BFV
表記:(5-fluoro-3,6-dihydropyridin-1(2H)-yl)(morpholin-4-yl)methanone
組成式:C10 H15 F N2 O2
SMILES:O=C(N1CC(F)=CCC1)N1CCOCC1
InChi:InChI=1S/C10H15FN2O2/c11-9-2-1-3-13(8-9)10(14)12-4-6-15-7-5-12/h2H,1,3-8H2
定義日:2024-11-04
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:(5-fluoro-3,6-dihydropyridin-1(2H)-yl)(morpholin-4-yl)methanone
A1BFY
A1BFY
表記:N-[(9S)-6-oxaspiro[4.5]decan-9-yl]methanesulfonamide
組成式:C10 H19 N O3 S
SMILES:CS(=O)(=O)NC1CC2(CCCC2)OCC1
InChi:InChI=1S/C10H19NO3S/c1-15(12,13)11-9-4-7-14-10(8-9)5-2-3-6-10/h9,11H,2-8H2,1H3
定義日:2024-11-04
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:N-[(9S)-6-oxaspiro[4.5]decan-9-yl]methanesulfonamide
A1BFZ
A1BFZ
表記:N-[(1R)-1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]methanesulfonamide
組成式:C8 H15 N3 O2 S
SMILES:Cn1ncc(C(C)NS(C)(=O)=O)c1C
InChi:InChI=1S/C8H15N3O2S/c1-6(10-14(4,12)13)8-5-9-11(3)7(8)2/h5-6,10H,1-4H3
定義日:2024-11-04
最終更新日:2024-11-22
公開日:2024-11-27
識別子（ID）:N-[(1R)-1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]methanesulfonamide
VU4
VU4
表記:4-(2-aminoethyl)benzoic acid
組成式:C9 H11 N O2
SMILES:C(=O)(O)c1ccc(cc1)CCN
InChi:InChI=1S/C9H11NO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6,10H2,(H,11,12)
定義日:2020-09-14
最終更新日:2024-11-19
公開日:2021-10-06
識別子（ID）:4-(2-aminoethyl)benzoic acid
GR2
GR2
表記:(3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
組成式:C17 H14 O5
SMILES:c12CC3C(c1cccc2)OC(=O)C3=[C@H]OC4C=C(C)C(=O)O4
InChi:InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1
定義日:2015-09-02
最終更新日:2024-11-19
公開日:2015-10-28
識別子（ID）:(3E,3aR,8bS)-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one
XPU
XPU
表記:2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
組成式:C13 H20 B N O4 S
SMILES:CC1(C)OB(OC1(C)C)c1ccc(c(C)c1)S(N)(=O)=O
InChi:InChI=1S/C13H20BNO4S/c1-9-8-10(6-7-11(9)20(15,16)17)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H2,15,16,17)
定義日:2023-11-07
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
XQN
XQN
表記:4-chloranyl-N-[[(3S)-1-oxidanyl-3H-2,1$l^{4}-benzoxaborol-3-yl]methyl]benzenesulfonamide
組成式:C14 H13 B Cl N O4 S
SMILES:O[B-]1O[CH](CN[S](=O)(=O)c2ccc(Cl)cc2)c3ccccc13
InChi:InChI=1S/C14H14BClNO4S/c16-10-5-7-11(8-6-10)22(19,20)17-9-14-12-3-1-2-4-13(12)15(18)21-14/h1-8,14-15,17-18H,9H2/q-1/t14-,15-/m1/s1
定義日:2023-11-08
最終更新日:2024-11-15
公開日:2024-11-20
識別子（ID）:4-chloranyl-~{N}-[[(3~{S})-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]benzenesulfonamide

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