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9XX
9XX
表記:(2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate
組成式:C38 H74 O4
SMILES:C(CCC(OC(COC(CCCCCCCCCCCCCCC)=O)C)=O)CCCCCC(CCCCCCCC)C
InChi:InChI=1S/C38H74O4/c1-5-7-9-11-13-14-15-16-17-18-19-24-28-32-37(39)41-34-36(4)42-38(40)33-29-25-21-20-23-27-31-35(3)30-26-22-12-10-8-6-2/h35-36H,5-34H2,1-4H3/t35-,36-/m0/s1
別名:(S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecanoate
定義日:2018-08-29
最終更新日:2024-09-27
公開日:2018-11-14
識別子（ID）:(2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate
9Y6
9Y6
表記:(2E)-3-phenylprop-2-enal
組成式:C9 H8 O
SMILES:c1cccc(c1)C=[C@H]C=O
InChi:InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
別名:Trans-Cinnamaldehyde
定義日:2018-08-29
最終更新日:2024-09-27
公開日:2019-08-14
識別子（ID）:(2E)-3-phenylprop-2-enal
9YZ
9YZ
表記:methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
組成式:C13 H16 N2 O3
SMILES:CCC(=O)N1CCN(C(=O)OC)c2ccccc12
InChi:InChI=1S/C13H16N2O3/c1-3-12(16)14-8-9-15(13(17)18-2)11-7-5-4-6-10(11)14/h4-7H,3,8-9H2,1-2H3
定義日:2017-08-05
最終更新日:2024-09-27
公開日:2018-03-14
識別子（ID）:methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
9Z2
9Z2
表記:~{N}-(4-pyrimidin-2-ylphenyl)propanamide
組成式:C13 H13 N3 O
SMILES:CCC(=O)Nc1ccc(cc1)c2ncccn2
InChi:InChI=1S/C13H13N3O/c1-2-12(17)16-11-6-4-10(5-7-11)13-14-8-3-9-15-13/h3-9H,2H2,1H3,(H,16,17)
定義日:2017-08-05
最終更新日:2024-09-27
公開日:2018-08-29
識別子（ID）:~{N}-(4-pyrimidin-2-ylphenyl)propanamide
9Z4
9Z4
表記:4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
組成式:C18 H19 N5 O2
SMILES:c21n(ccc1)ncc(c2NCc3cccc(c3)NC(=O)CC)C(N)=O
InChi:InChI=1S/C18H19N5O2/c1-2-16(24)22-13-6-3-5-12(9-13)10-20-17-14(18(19)25)11-21-23-8-4-7-15(17)23/h3-9,11,20H,2,10H2,1H3,(H2,19,25)(H,22,24)
別名:4-({[3-(acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide bound form
定義日:2017-07-12
最終更新日:2024-09-27
公開日:2017-10-04
識別子（ID）:4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
9ZB
9ZB
表記:1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
組成式:C13 H18 N2 O
SMILES:CCN1CCN(C(=O)CC)c2ccccc12
InChi:InChI=1S/C13H18N2O/c1-3-13(16)15-10-9-14(4-2)11-7-5-6-8-12(11)15/h5-8H,3-4,9-10H2,1-2H3
定義日:2017-08-05
最終更新日:2024-09-27
公開日:2018-08-29
識別子（ID）:1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
9ZG
9ZG
表記:(phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
組成式:C20 H26 N4 O3
SMILES:CN(CN)N(C)C(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
InChi:InChI=1S/C20H26N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-15,21H2,1-2H3,(H,22,26)/t18-/m0/s1
定義日:2021-11-22
最終更新日:2024-09-27
公開日:2022-01-26
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
A01
A01
表記:[(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
組成式:C10 H15 B N O6
SMILES:COc1cccc(OC)c1C(=O)NC[B-](O)(O)O
InChi:InChI=1S/C10H15BNO6/c1-17-7-4-3-5-8(18-2)9(7)10(13)12-6-11(14,15)16/h3-5,14-16H,6H2,1-2H3,(H,12,13)/q-1
定義日:2010-12-15
最終更新日:2024-09-27
識別子（ID）:[(2,6-dimethoxyphenyl)carbonylamino]methyl-trihydroxy-boron
A0A
A0A
表記:(2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID
組成式:C5 H7 N O5
SMILES:O=C(OC=O)CC(C(=O)O)N
InChi:InChI=1S/C5H7NO5/c6-3(5(9)10)1-4(8)11-2-7/h2-3H,1,6H2,(H,9,10)/t3-/m0/s1
定義日:2007-12-11
最終更新日:2024-09-27
識別子（ID）:(2S)-2-amino-4-(formyloxy)-4-oxobutanoic acid (non-preferred name)
A0G
A0G
表記:(2Z)-2-amino-3-hydroxyprop-2-enoic acid
組成式:C3 H5 N O3
SMILES:C(=O)(/C(N)=C/O)O
InChi:InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1,5H,4H2,(H,6,7)/b2-1-
定義日:2017-06-30
最終更新日:2024-09-27
公開日:2019-09-18
識別子（ID）:(2Z)-2-amino-3-hydroxyprop-2-enoic acid
A0U
A0U
表記:~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate
組成式:C16 H24 N4 O3
SMILES:CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N
InChi:InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9,12,17H,10-11H2,1-4H3,(H,18,22)/b17-12+
定義日:2021-11-23
最終更新日:2024-09-27
公開日:2022-01-26
識別子（ID）:~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate
A0V
A0V
表記:1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
組成式:C4 H7 B N3 O7 P
SMILES:C(B(OP(O)(O)=O)O)n1nnc(c1)C(O)=O
InChi:InChI=1S/C4H7BN3O7P/c9-4(10)3-1-8(7-6-3)2-5(11)15-16(12,13)14/h1,11H,2H2,(H,9,10)(H2,12,13,14)
定義日:2017-07-05
最終更新日:2024-09-27
公開日:2017-12-06
識別子（ID）:1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
A0Y
A0Y
表記:phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid
組成式:C9 H10 B F3 N5 O7 P S
SMILES:OB(CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O
InChi:InChI=1S/C9H10BF3N5O7PS/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)27(23,24)14-4-10(19)25-26(20,21)22/h1-3,14,19H,4H2,(H2,20,21,22)(H,15,16,17,18)
定義日:2017-07-05
最終更新日:2024-09-27
公開日:2017-12-06
識別子（ID）:phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid
A0Z
A0Z
表記:8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid
組成式:C15 H16 I4 N2 O2
SMILES:OC(=O)CCCCCCCn1cnc2c(I)c(I)c(I)c(I)c12
InChi:InChI=1S/C15H16I4N2O2/c16-10-11(17)13(19)15-14(12(10)18)20-8-21(15)7-5-3-1-2-4-6-9(22)23/h8H,1-7H2,(H,22,23)
定義日:2017-08-09
最終更新日:2024-09-27
公開日:2020-01-29
識別子（ID）:8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid
A16
A16
表記:4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranosyl)-beta-D-glucopyranose
組成式:C19 H35 N O13
SMILES:OC3C(OC2OC(C)C(NC1CC(CO)C(O)C(O)C1O)C(O)C2O)C(OC(O)C3O)CO
InChi:InChI=1S/C19H35NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h5-30H,2-4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18-,19-/m1/s1
定義日:2008-03-26
最終更新日:2024-09-27
識別子（ID）:4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranosyl)-beta-D-glucopyranose
A1G
A1G
表記:(2S)-amino[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetic acid
組成式:C12 H19 N O2
SMILES:O=C(O)C(C13CC2CC(C1)CC(C2)C3)N
InChi:InChI=1S/C12H19NO2/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6,13H2,(H,14,15)/t7-,8+,9-,10-,12-/m1/s1
定義日:2016-04-28
最終更新日:2024-09-27
公開日:2017-05-10
識別子（ID）:(2S)-amino[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetic acid
A1J
A1J
表記:3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
組成式:C9 H13 B N O9 P S
SMILES:c1ccc(CS(=O)(NCB(OP(O)(O)=O)O)=O)cc1C(O)=O
InChi:InChI=1S/C9H13BNO9PS/c12-9(13)8-3-1-2-7(4-8)5-22(18,19)11-6-10(14)20-21(15,16)17/h1-4,11,14H,5-6H2,(H,12,13)(H2,15,16,17)
定義日:2017-07-05
最終更新日:2024-09-27
公開日:2017-12-06
識別子（ID）:3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
A1M
A1M
表記:phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid
組成式:C8 H11 B N5 O7 P S
SMILES:OB(CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2)O[P](O)(O)=O
InChi:InChI=1S/C8H11BN5O7PS/c15-9(21-22(16,17)18)5-10-23(19,20)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15H,5H2,(H2,16,17,18)(H,11,12,13,14)
定義日:2017-07-05
最終更新日:2024-09-27
公開日:2017-12-06
識別子（ID）:phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methyl]borinic acid
A1W
A1W
表記:2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
組成式:C23 H19 Cl N2 O
SMILES:O=C(CCl)N1N=C(c2ccccc2)C(C1c1ccccc1)c1ccccc1
InChi:InChI=1S/C23H19ClN2O/c24-16-20(27)26-23(19-14-8-3-9-15-19)21(17-10-4-1-5-11-17)22(25-26)18-12-6-2-7-13-18/h1-15,21,23H,16H2/t21-,23-/m0/s1
定義日:2023-04-20
最終更新日:2024-09-27
公開日:2023-06-07
識別子（ID）:2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
A2G
A2G
表記:2-acetamido-2-deoxy-alpha-D-galactopyranose
組成式:C8 H15 N O6
SMILES:O=C(NC1C(O)C(O)C(OC1O)CO)C
InChi:InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1
別名:N-acetyl-alpha-D-galactosamine
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:2-(acetylamino)-2-deoxy-alpha-D-galactopyranose
A30
A30
表記:O-ethyl-L-tyrosine
組成式:C11 H15 N O3
SMILES:CCOc1ccc(cc1)CC(N)C(=O)O
InChi:InChI=1S/C11H15NO3/c1-2-15-9-5-3-8(4-6-9)7-10(12)11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m0/s1
定義日:2021-11-04
最終更新日:2024-09-27
公開日:2022-06-01
識別子（ID）:O-ethyl-L-tyrosine
A3O
A3O
表記:methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
組成式:C34 H34 N6 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:InChI=1S/C34H34N6O5/c1-21-16-25(9-10-27(21)39-33-36-15-12-28(40-33)24-8-5-14-35-20-24)38-30(42)23-7-4-6-22(17-23)19-37-31(43)26-18-34(2,32(44)45-3)13-11-29(26)41/h4-10,12,14-17,20,26H,11,13,18-19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40)/t26-,34-/m1/s1
定義日:2023-07-17
最終更新日:2024-09-27
公開日:2024-07-24
識別子（ID）:methyl (1~{R},3~{R})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
A3P
A3P
表記:ADENOSINE-3'-5'-DIPHOSPHATE
組成式:C10 H15 N5 O10 P2
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:adenosine 3',5'-bis(dihydrogen phosphate)
A3U
A3U
表記:4-acetamido-L-phenylalanine
組成式:C11 H14 N2 O3
SMILES:O=C(C)Nc1ccc(cc1)CC(N)C(=O)O
InChi:InChI=1S/C11H14N2O3/c1-7(14)13-9-4-2-8(3-5-9)6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
定義日:2021-11-04
最終更新日:2024-09-27
公開日:2022-06-01
識別子（ID）:4-acetamido-L-phenylalanine
A3Z
A3Z
表記:~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate
組成式:C15 H27 N2 O8 P S
SMILES:CC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:InChI=1S/C15H27N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h4-5,13,20H,6-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/b5-4+/t13-/m0/s1
定義日:2023-07-17
最終更新日:2024-09-27
公開日:2023-11-22
識別子（ID）:~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate

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