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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
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)
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
A4W
A4W
表記:~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
組成式:C9 H9 Cl F N O S
SMILES:Fc1c(Cl)cccc1NC(=O)CCS
InChi:InChI=1S/C9H9ClFNOS/c10-6-2-1-3-7(9(6)11)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13)
定義日:2017-08-16
最終更新日:2024-09-27
公開日:2017-11-01
識別子（ID）:~{N}-(3-chloranyl-2-fluoranyl-phenyl)-3-sulfanyl-propanamide
A5N
A5N
表記:O-carboxy-4-imino-L-homoserine
組成式:C5 H8 N2 O5
SMILES:O=C(O)C(N)CC(=[N@H])OC(=O)O
InChi:InChI=1S/C5H8N2O5/c6-2(4(8)9)1-3(7)12-5(10)11/h2,7H,1,6H2,(H,8,9)(H,10,11)/b7-3+/t2-/m0/s1
定義日:2010-07-04
最終更新日:2024-09-27
識別子（ID）:O-carboxy-4-imino-L-homoserine
A5O
A5O
表記:ADENINE ARABINOSE-5'-PHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10-/m1/s1
定義日:2009-10-09
最終更新日:2024-09-27
識別子（ID）:9-(5-O-phosphono-beta-D-arabinofuranosyl)-9H-purin-6-amine
A5P
A5P
表記:ARABINOSE-5-PHOSPHATE
組成式:C5 H13 O8 P
SMILES:O=P(O)(O)OCC(O)C(O)C(O)CO
InChi:InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1
定義日:2000-10-06
最終更新日:2024-09-27
識別子（ID）:5-O-phosphono-D-arabinitol
A5R
A5R
表記:amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium
組成式:C11 H23 N4 O3
SMILES:O=C(CCCCC(=O)O)C(N)CCCNC(=[NH2+])N
InChi:InChI=1S/C11H22N4O3/c12-8(4-3-7-15-11(13)14)9(16)5-1-2-6-10(17)18/h8H,1-7,12H2,(H,17,18)(H4,13,14,15)/p+1/t8-/m0/s1
定義日:2011-01-28
最終更新日:2024-09-27
識別子（ID）:amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium
A5S
A5S
表記:~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylidenebutanethioate
組成式:C15 H27 N2 O9 P S
SMILES:CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:InChI=1S/C15H27N2O9PS/c1-10(18)8-12(20)28-7-6-16-11(19)4-5-17-14(22)13(21)15(2,3)9-26-27(23,24)25/h13,21H,4-9H2,1-3H3,(H,16,19)(H,17,22)(H2,23,24,25)/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] 3-oxidanylidenebutanethioate
A5Z
A5Z
表記:[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
組成式:C11 H9 Cl2 N O2
SMILES:Cc1onc(c1CO)c2c(Cl)cccc2Cl
InChi:InChI=1S/C11H9Cl2NO2/c1-6-7(5-15)11(14-16-6)10-8(12)3-2-4-9(10)13/h2-4,15H,5H2,1H3
定義日:2017-08-16
最終更新日:2024-09-27
公開日:2017-11-01
識別子（ID）:[3-[2,6-bis(chloranyl)phenyl]-5-methyl-1,2-oxazol-4-yl]methanol
G6K
G6K
表記:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one
組成式:C22 H28 N8 O2 S
SMILES:O=C(N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5)CC
InChi:InChI=1S/C22H28N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h3-4,6,12,15H,2,5,7-11,13-14H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
定義日:2013-05-03
最終更新日:2024-09-27
公開日:2013-08-21
識別子（ID）:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one
G74
G74
表記:ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
組成式:C16 H28 N2 O5
SMILES:O=C(OCC)CCC(NC(=O)OC(C)(C)C)CC1C(=O)NCC1
InChi:InChI=1S/C16H28N2O5/c1-5-22-13(19)7-6-12(10-11-8-9-17-14(11)20)18-15(21)23-16(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,20)(H,18,21)/t11-,12+/m0/s1
定義日:2011-07-24
最終更新日:2024-09-27
識別子（ID）:ethyl (4R)-4-[(tert-butoxycarbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
G75
G75
表記:ETHYL (4R)-4-({N-[(BENZYLOXY)CARBONYL]-L-PHENYLALANYL}AMINO)-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
組成式:C28 H35 N3 O6
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)Cc3ccccc3
InChi:InChI=1S/C28H35N3O6/c1-2-36-25(32)14-13-23(18-22-15-16-29-26(22)33)30-27(34)24(17-20-9-5-3-6-10-20)31-28(35)37-19-21-11-7-4-8-12-21/h3-12,22-24H,2,13-19H2,1H3,(H,29,33)(H,30,34)(H,31,35)/t22-,23+,24-/m0/s1
定義日:2011-07-24
最終更新日:2024-09-27
識別子（ID）:ethyl (4R)-4-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
G7F
G7F
表記:N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-enamide
組成式:C12 H16 N2 O S
SMILES:CN(Cc1sc2CCCCc2n1)C(=O)C=C
InChi:InChI=1S/C12H16N2OS/c1-3-12(15)14(2)8-11-13-9-6-4-5-7-10(9)16-11/h3H,1,4-8H2,2H3
定義日:2020-08-04
最終更新日:2024-09-27
公開日:2022-06-22
識別子（ID）:~{N}-methyl-~{N}-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-enamide
G7J
G7J
表記:5-hydroxy-1,2-dihydro-6H-indol-6-one
組成式:C8 H7 N O2
SMILES:N1CC=C2C=C(O)C(C=C12)=O
InChi:InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1,3-4,9-10H,2H2
定義日:2018-05-11
最終更新日:2024-09-27
公開日:2019-03-20
識別子（ID）:5-hydroxy-1,2-dihydro-6H-indol-6-one

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