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A7V
A7V
表記:N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
組成式:C25 H47 Cl N3 O8 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C=C(Cl)CCCCCCCCCCC
InChi:InChI=1S/C25H47ClN3O8P/c1-4-5-6-7-8-9-10-11-12-13-20(26)18-22(31)28-17-16-27-21(30)14-15-29-24(33)23(32)25(2,3)19-37-38(34,35)36/h18,23,32H,4-17,19H2,1-3H3,(H,27,30)(H,28,31)(H,29,33)(H2,34,35,36)/b20-18-/t23-/m0/s1
定義日:2021-11-08
最終更新日:2024-09-27
公開日:2022-08-03
識別子（ID）:N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
UGN
UGN
表記:1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
組成式:C15 H24 N2 O2 S
SMILES:CC(C)CN1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2
InChi:InChI=1S/C15H24N2O2S/c1-13(2)12-16-8-10-17(11-9-16)20(18,19)15-6-4-14(3)5-7-15/h4-7,13H,8-12H2,1-3H3
定義日:2021-02-17
最終更新日:2024-09-27
公開日:2021-06-09
識別子（ID）:1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
X1B
X1B
表記:{(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde
組成式:C18 H19 N5 O4
SMILES:O=C1C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc(O)cc1
InChi:InChI=1S/C18H19N5O4/c1-22-10-20-8-12(22)7-14(19)17-21-15(18(27)23(17)9-16(25)26)6-11-2-4-13(24)5-3-11/h2-6,8,10,14,24H,7,9,19H2,1H3,(H,25,26)/b15-6-/t14-/m0/s1
別名:CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY)
定義日:2023-10-18
最終更新日:2024-09-27
公開日:2023-11-29
識別子（ID）:{(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
JGO
JGO
表記:meso-2,6-diaminopimelic acid NH2
組成式:C7 H15 N3 O3
SMILES:N[CH](CCC[CH](N)C(O)=O)C(N)=O
InChi:InChI=1S/C7H15N3O3/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H2,10,11)(H,12,13)/t4-,5+/m1/s1
別名:(2S,6R)-2,6,7-tris(azanyl)-7-oxidanylidene-heptanoic acid
定義日:2023-08-07
最終更新日:2024-09-27
公開日:2024-08-07
識別子（ID）:(2~{S},6~{R})-2,6,7-tris(azanyl)-7-oxidanylidene-heptanoic acid
JVP
JVP
表記:5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
組成式:C22 H20 F2 N6 O2
SMILES:c3cc(c1nn(c(c1C(=O)N)N)C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F
InChi:InChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1
定義日:2018-10-04
最終更新日:2024-09-27
公開日:2019-01-30
識別子（ID）:5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
V9M
V9M
表記:(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium
組成式:C15 H32 N O2
SMILES:C(C(C(C)C)[NH+](CCC(CC(C)(C)C)C)C)(O)=O
InChi:InChI=1S/C15H31NO2/c1-11(2)13(14(17)18)16(7)9-8-12(3)10-15(4,5)6/h11-13H,8-10H2,1-7H3,(H,17,18)/p+1/t12-,13-/m0/s1
定義日:2020-07-21
最終更新日:2024-09-27
公開日:2020-09-16
識別子（ID）:(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium
IN2
IN2
表記:N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSINE
組成式:C8 H18 N4 O3
SMILES:O=C(NN(C(=O)O)CCCCN)N(C)C
InChi:InChI=1S/C8H18N4O3/c1-11(2)7(13)10-12(8(14)15)6-4-3-5-9/h3-6,9H2,1-2H3,(H,10,13)(H,14,15)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:1-(4-aminobutyl)-2-(dimethylcarbamoyl)hydrazinecarboxylic acid
YDL
YDL
表記:N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide
組成式:C21 H32 F3 N5 O5
SMILES:FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N(C1)C(=O)C(NC(=O)OC)C(C)(C)C
InChi:InChI=1S/C21H32F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h9,11-15,25H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1
別名:Ibuzatrelvir, bound form
定義日:2023-12-01
最終更新日:2024-09-27
公開日:2024-05-15
識別子（ID）:N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide
A7Z
A7Z
表記:4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
組成式:C19 H15 F N2 O4 S
SMILES:S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC
InChi:InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3
定義日:2017-01-25
最終更新日:2024-09-27
公開日:2018-01-17
識別子（ID）:4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
ZGE
ZGE
表記:5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid
組成式:C12 H19 F N4 O7
SMILES:O=C(C)NC1C(N/C(N)=N)C(F)=C(OC1C(O)C(CO)O)C(O)=O
InChi:InChI=1S/C12H19FN4O7/c1-3(19)16-7-6(17-12(14)15)5(13)9(11(22)23)24-10(7)8(21)4(20)2-18/h4,6-8,10,18,20-21H,2H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t4-,6+,7-,8-,10-/m1/s1
別名:(2R,3R,4R)-3-acetamido-4-carbamimidamido-5-fluoranyl-2-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carb oxylic acid
定義日:2012-10-31
最終更新日:2024-09-27
公開日:2013-05-01
識別子（ID）:5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid
YDM
YDM
表記:1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one
組成式:C15 H17 N O
SMILES:CCC(=O)c1ccc2cc(ccc2c1)N(C)C
InChi:InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3
別名:acrylodan, bound form
定義日:2023-01-26
最終更新日:2024-09-27
公開日:2023-08-30
識別子（ID）:1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one
IN3
IN3
表記:1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5-(3-BENZYLOXY BENZOYL)CARBOHYDRAZIDE
組成式:C29 H33 N5 O6
SMILES:O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)c3cc(OCc2ccccc2)ccc3)CC(C)C
InChi:InChI=1S/C29H33N5O6/c1-20(2)16-25(30-29(38)40-19-22-12-7-4-8-13-22)27(36)32-34-28(37)33-31-26(35)23-14-9-15-24(17-23)39-18-21-10-5-3-6-11-21/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t25-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:benzyl [(1S)-1-({2-[(2-{[3-(benzyloxy)phenyl]carbonyl}hydrazino)carbonyl]hydrazino}carbonyl)-3-methylbutyl]carbamate (non-preferred name)
J2C
J2C
表記:8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
組成式:C14 H17 Cl N2 O3 S
SMILES:ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3occc3
InChi:InChI=1S/C14H17ClN2O3S/c15-8-12(18)16-5-3-14(4-6-16)17(13(19)10-21-14)9-11-2-1-7-20-11/h1-2,7H,3-6,8-10H2
定義日:2021-03-24
最終更新日:2024-09-27
公開日:2022-02-16
識別子（ID）:8-(2-chloranylethanoyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
KA8
KA8
表記:(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
組成式:C21 H23 F N4 O
SMILES:NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3
InChi:InChI=1S/C21H23FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,12-13,24H2,(H,26,27)/t18-,19-,20-/m0/s1
定義日:2019-05-08
最終更新日:2024-09-27
公開日:2019-08-28
識別子（ID）:(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
I80
I80
表記:(1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C24 H30 F3 N3 O6
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COc1ccc(OC(F)(F)F)cc1
InChi:InChI=1S/C24H30F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,13-14,17,19-20,31H,7-12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20-/m0/s1
定義日:2021-10-01
最終更新日:2024-09-27
公開日:2022-11-09
識別子（ID）:(1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
B0I
B0I
表記:3,3'-dimethyl-1,1'-biphenyl
組成式:C14 H14
SMILES:Cc2cc(c1cc(C)ccc1)ccc2
InChi:InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3
定義日:2017-08-15
最終更新日:2024-09-27
公開日:2018-02-21
識別子（ID）:3,3'-dimethyl-1,1'-biphenyl
XXA
XXA
表記:2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid
組成式:C11 H19 N O3
SMILES:O=C(O)C(NC)C(O)C(C/C=C/C=C)C
InChi:InChI=1S/C11H19NO3/c1-4-5-6-7-8(2)10(13)9(12-3)11(14)15/h4-6,8-10,12-13H,1,7H2,2-3H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1
定義日:2010-11-19
最終更新日:2024-09-27
識別子（ID）:2,4,5-trideoxy-2-(methylamino)-4-[(2E)-penta-2,4-dien-1-yl]-L-xylonic acid
LHV
LHV
表記:(2S)-2-hydroxy-3-methylbutanoic acid
組成式:C5 H10 O3
SMILES:O=C(O)C(O)C(C)C
InChi:InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
定義日:2012-10-16
最終更新日:2024-09-27
公開日:2016-04-20
識別子（ID）:(2S)-2-hydroxy-3-methylbutanoic acid
W48
W48
表記:(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
組成式:C24 H32 Cl N3 O8 S
SMILES:O=C1NC=CC1CC(NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H32ClN3O8S/c25-18-8-4-7-16(11-18)14-36-24(32)28-19(12-15-5-2-1-3-6-15)22(30)27-20(23(31)37(33,34)35)13-17-9-10-26-21(17)29/h4,7-11,15,17,19-20,23,31H,1-3,5-6,12-14H2,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t17-,19-,20-,23-/m0/s1
定義日:2022-01-19
最終更新日:2024-09-27
公開日:2022-05-04
識別子（ID）:(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
XFR
XFR
表記:(1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C24 H37 N3 O8 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H37N3O8S2/c1-15(2)12-18(27-23(31)35-14-24(3,4)36-17-8-6-5-7-9-17)21(29)26-19(22(30)37(32,33)34)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,18-,19-,22+/m0/s1
定義日:2022-11-14
最終更新日:2024-09-27
公開日:2022-11-23
識別子（ID）:(1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic 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
JVX
JVX
表記:N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide
組成式:C23 H30 Cl N3 O2
SMILES:CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC(C)(C)C
InChi:InChI=1S/C23H30ClN3O2/c1-22(2,3)17-9-11-18(12-10-17)27(19(28)14-24)20(16-8-7-13-25-15-16)21(29)26-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,26,29)/t20-/m1/s1
定義日:2023-08-09
最終更新日:2024-09-27
公開日:2024-01-24
識別子（ID）:N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide
J2F
J2F
表記:(2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid
組成式:C16 H16 N2 O5
SMILES:N[CH](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O
InChi:InChI=1S/C16H16N2O5/c17-14(16(19)20)9-11-5-7-13(8-6-11)23-10-12-3-1-2-4-15(12)18(21)22/h1-8,14H,9-10,17H2,(H,19,20)/t14-/m0/s1
定義日:2022-08-04
最終更新日:2024-09-27
公開日:2022-09-21
識別子（ID）:(2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid
IN6
IN6
表記:N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE
組成式:C31 H39 N5 O6 S
SMILES:O=C(OCc1ccccc1)NC(c2nc(cs2)C(=O)NNC(=O)C(NC(=O)OCc3ccccc3)CC(C)C)CC(C)C
InChi:InChI=1S/C31H39N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:benzyl [(1S)-1-{[2-({2-[(1S)-1-{[(benzyloxy)carbonyl]amino}-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)hydrazino]carbonyl}-3-methylbutyl]carbamate (non-preferred name)
KP9
KP9
表記:Bilin 618 (single linked)
組成式:C33 H36 N4 O6
SMILES:O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1/C=C1N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1/C=C/C(=O)O
InChi:InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8-9,11,14-15,26,35H,2,7,10,12-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,28-15-/t26-/m1/s1
別名:(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
定義日:2022-02-09
最終更新日:2024-09-27
公開日:2023-02-15
識別子（ID）:(2E)-3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]prop-2-enoic acid

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件を2024-11-13に公開中

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