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5R0
5R0
表記:4-~{tert}-butylbenzoic acid
組成式:C11 H14 O2
SMILES:CC(C)(C)c1ccc(cc1)C(O)=O
InChi:InChI=1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
定義日:2015-11-12
最終更新日:2024-09-27
公開日:2015-12-16
識別子（ID）:4-tert-butylbenzoic acid
R3W
R3W
表記:chloroacetic acid
組成式:C2 H3 Cl O2
SMILES:ClCC(=O)O
InChi:InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
定義日:2011-03-22
最終更新日:2024-09-27
識別子（ID）:chloroacetic acid
YDQ
YDQ
表記:2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one
組成式:C14 H14 Br N O
SMILES:BrCC(=O)c1ccc2cc(ccc2c1)N(C)C
InChi:InChI=1S/C14H14BrNO/c1-16(2)13-6-5-10-7-12(14(17)9-15)4-3-11(10)8-13/h3-8H,9H2,1-2H3
別名:BADAN
定義日:2023-01-26
最終更新日:2024-09-27
公開日:2023-08-30
識別子（ID）:2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one
T43
T43
表記:2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide
組成式:C30 H35 F4 N5 O4 S2
SMILES:FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=S)NC(CC1CCNC1=O)C(=O)c1nc3c(F)cccc3s1)C2(C)C)C(C)(C)C
InChi:InChI=1S/C30H35F4N5O4S2/c1-28(2,3)22(38-27(43)30(32,33)34)26(42)39-12-14-18(29(14,4)5)20(39)24(44)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20,22H,9-12H2,1-5H3,(H,35,41)(H,36,44)(H,38,43)/t13-,14-,16-,18-,20-,22+/m0/s1
定義日:2022-07-18
最終更新日:2024-09-27
公開日:2022-08-24
識別子（ID）:2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide
MLZ
MLZ
表記:N-METHYL-LYSINE
組成式:C7 H16 N2 O2
SMILES:O=C(O)C(N)CCCCNC
InChi:InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:N~6~-methyl-L-lysine
NF8
NF8
表記:(2~{R},3~{S},4~{S},5~{S})-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol
組成式:C6 H11 F O4
SMILES:OC[CH]1OC[CH](F)[CH](O)[CH]1O
InChi:InChI=1S/C6H11FO4/c7-3-2-11-4(1-8)6(10)5(3)9/h3-6,8-10H,1-2H2/t3-,4+,5+,6+/m0/s1
定義日:2019-11-27
最終更新日:2024-09-27
公開日:2020-06-10
識別子（ID）:(2~{R},3~{S},4~{S},5~{S})-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol
NF9
NF9
表記:2-chloranyl-N-[2-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide
組成式:C21 H29 Cl2 N3 O3
SMILES:ClCC(=O)NCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
InChi:InChI=1S/C21H29Cl2N3O3/c22-15-19(27)24-10-5-16-6-11-26(12-7-16)20(28)21(8-13-29-14-9-21)25-18-3-1-17(23)2-4-18/h1-4,16,25H,5-15H2,(H,24,27)
定義日:2022-08-17
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:2-chloranyl-~{N}-[2-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]ethyl]ethanamide
XLN
XLN
表記:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
組成式:C17 H33 N2 O8 P S
SMILES:CCC[C@H]=[C@H]S(CCCNC(CCNC(C(C(COP(O)O)(C)C)O)=O)=O)(=O)=O
InChi:InChI=1S/C17H33N2O8PS/c1-4-5-6-11-29(25,26)12-7-9-18-14(20)8-10-19-16(22)15(21)17(2,3)13-27-28(23)24/h6,11,15,21,23-24H,4-5,7-10,12-13H2,1-3H3,(H,18,20)(H,19,22)/b11-6-/t15-/m0/s1
定義日:2018-11-16
最終更新日:2024-09-27
公開日:2019-03-13
識別子（ID）:N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(3-{[(1Z)-pent-1-en-1-yl]sulfonyl}propyl)-beta-alaninamide
NTA
NTA
表記:NITRILOTRIACETIC ACID
組成式:C6 H9 N O6
SMILES:O=C(O)CN(CC(=O)O)CC(=O)O
InChi:InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
定義日:1999-09-02
最終更新日:2024-09-27
識別子（ID）:2,2',2''-nitrilotriacetic acid
V3K
V3K
表記:4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide
組成式:C13 H13 N3 O2
SMILES:Cn1cc(CNC(=O)c2ccc(C=O)cc2)cn1
InChi:InChI=1S/C13H13N3O2/c1-16-8-11(7-15-16)6-14-13(18)12-4-2-10(9-17)3-5-12/h2-5,7-9H,6H2,1H3,(H,14,18)
定義日:2021-04-09
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-methanoyl-~{N}-[(1-methylpyrazol-4-yl)methyl]benzamide
T44
T44
表記:3,5,3',5'-TETRAIODO-L-THYRONINE
組成式:C15 H11 I4 N O4
SMILES:O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2
InChi:InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine
UQ0
UQ0
表記:2,3-DIMETHOXY-5-METHYL-1,4-BENZOQUINONE
組成式:C9 H10 O4
SMILES:O=C1C=C(C(=O)C(OC)=C1OC)C
InChi:InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3
定義日:2011-11-26
最終更新日:2024-09-27
公開日:2023-11-08
識別子（ID）:2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione
Y0E
Y0E
表記:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
組成式:C30 H27 N3 O2
SMILES:CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29+/m0/s1
定義日:2022-12-19
最終更新日:2024-09-27
公開日:2023-08-09
識別子（ID）:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
ZBR
ZBR
表記:1,3,5-tris(bromomethyl)benzene
組成式:C9 H9 Br3
SMILES:BrCc1cc(cc(c1)CBr)CBr
InChi:InChI=1S/C9H9Br3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-6H2
定義日:2011-02-16
最終更新日:2024-09-27
識別子（ID）:1,3,5-tris(bromomethyl)benzene
UQ1
UQ1
表記:UBIQUINONE-1
組成式:C14 H18 O4
SMILES:O=C1C(=C(C(=O)C(OC)=C1OC)C)CC=C(/C)C
InChi:InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
SAR
SAR
表記:SARCOSINE
組成式:C3 H7 N O2
SMILES:O=C(O)CNC
InChi:InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:N-methylglycine
V3M
V3M
表記:2-deoxy-2-fluoro-alpha-D-arabinofuranose
組成式:C5 H9 F O4
SMILES:OC1OC(CO)C(C1F)O
InChi:InChI=1S/C5H9FO4/c6-3-4(8)2(1-7)10-5(3)9/h2-5,7-9H,1H2/t2-,3+,4-,5+/m1/s1
定義日:2020-06-20
最終更新日:2024-09-27
公開日:2020-07-01
識別子（ID）:2-deoxy-2-fluoro-alpha-D-arabinofuranose
PVY
PVY
表記:9-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium
組成式:C35 H44 N3 O6
SMILES:CCCCCCOCCOCCNC(c1cc(c(cc1)C(O)=O)C3=C2C(=CC(/C=C2)=[N+](C)C)Oc4cc(ccc34)N(C)C)=O
InChi:InChI=1S/C35H43N3O6/c1-6-7-8-9-17-42-19-20-43-18-16-36-34(39)24-10-13-27(35(40)41)30(21-24)33-28-14-11-25(37(2)3)22-31(28)44-32-23-26(38(4)5)12-15-29(32)33/h10-15,21-23H,6-9,16-20H2,1-5H3,(H-,36,39,40,41)/p+1
定義日:2019-08-26
最終更新日:2024-09-27
公開日:2020-09-30
識別子（ID）:9-[2-carboxy-5-({2-[2-(hexyloxy)ethoxy]ethyl}carbamoyl)phenyl]-6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium
V3N
V3N
表記:4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide
組成式:C14 H17 N O3
SMILES:O=Cc1ccc(cc1)C(=O)NCC2CCOCC2
InChi:InChI=1S/C14H17NO3/c16-10-12-1-3-13(4-2-12)14(17)15-9-11-5-7-18-8-6-11/h1-4,10-11H,5-9H2,(H,15,17)
定義日:2021-04-09
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:4-methanoyl-~{N}-(oxan-4-ylmethyl)benzamide
1NB
1NB
表記:2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL
組成式:C10 H16 O2
SMILES:O=CC(C/C=C)C1CCCC1O
InChi:InChI=1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1
別名:GR143783
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal
T47
T47
表記:1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
組成式:C13 H17 Cl N2 O
SMILES:N1(CCN(C(C)=O)CC1)Cc2cccc(c2)Cl
InChi:InChI=1S/C13H17ClN2O/c1-11(17)16-7-5-15(6-8-16)10-12-3-2-4-13(14)9-12/h2-4,9H,5-8,10H2,1H3
定義日:2020-03-16
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
RW8
RW8
表記:methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
組成式:C13 H15 N O3
SMILES:COC(=O)CCC(=O)N1CCc2ccccc12
InChi:InChI=1S/C13H15NO3/c1-17-13(16)7-6-12(15)14-9-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3
定義日:2020-10-27
最終更新日:2024-09-27
公開日:2021-08-04
識別子（ID）:methyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
Y0I
Y0I
表記:(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
組成式:C30 H28 N4 O2
SMILES:CC(NC(=O)C(N(C(=O)CC=N)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:InChI=1S/C30H28N4O2/c1-22(23-9-4-2-5-10-23)33-30(36)29(26-13-8-20-32-21-26)34(28(35)18-19-31)27-16-14-25(15-17-27)24-11-6-3-7-12-24/h2-17,19-22,29,31H,18H2,1H3,(H,33,36)/t22-,29+/m0/s1
定義日:2022-12-19
最終更新日:2024-09-27
公開日:2023-08-09
識別子（ID）:(3Z)-N-([1,1'-biphenyl]-4-yl)-3-imino-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]propanamide
UQ4
UQ4
表記:N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine
組成式:C9 H8 N4 O5
SMILES:C(=O)(CCNc1c2c(c(cc1)N(=O)=O)non2)O
InChi:InChI=1S/C9H8N4O5/c14-7(15)3-4-10-5-1-2-6(13(16)17)9-8(5)11-18-12-9/h1-2,10H,3-4H2,(H,14,15)
定義日:2020-05-27
最終更新日:2024-09-27
公開日:2020-06-03
識別子（ID）:N-(7-nitro-2,1,3-benzoxadiazol-4-yl)-beta-alanine
WD3
WD3
表記:3-[2-[[5-chloranyl-2-[(3-fluorophenyl)methylamino]phenyl]methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid
組成式:C25 H19 Cl F N3 O3
SMILES:OC(=O)C=Cc1ccc2C(=O)NC(=Nc2c1)Cc3cc(Cl)ccc3NCc4cccc(F)c4
InChi:InChI=1S/C25H19ClFN3O3/c26-18-6-8-21(28-14-16-2-1-3-19(27)10-16)17(12-18)13-23-29-22-11-15(5-9-24(31)32)4-7-20(22)25(33)30-23/h1-12,28H,13-14H2,(H,31,32)(H,29,30,33)/b9-5+
定義日:2023-09-29
最終更新日:2024-09-27
公開日:2024-10-02
識別子（ID）:3-[2-[[5-chloranyl-2-[(3-fluorophenyl)methylamino]phenyl]methyl]-4-oxidanylidene-3~{H}-quinazolin-7-yl]prop-2-enoic acid

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