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0ZZ
0ZZ
表記:5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid
組成式:C26 H33 Br N2 O6 S
SMILES:Brc1cc(c(OC)cc1)CC(=O)NC(C(=O)NC(CC(=O)O)C(O)CSCc2ccccc2)C(C)C
InChi:InChI=1S/C26H33BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20-21,25,30H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,21+,25-/m0/s1
定義日:2008-08-15
最終更新日:2024-09-27
識別子（ID）:5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid
105
105
表記:N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID
組成式:C12 H12 B Cl N2 O4
SMILES:Clc1ccccc1c2noc(c2C(=O)NCB(O)O)C
InChi:InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
別名:CLOXACILLIN DERIVATIVE
定義日:2000-09-27
最終更新日:2024-09-27
識別子（ID）:[({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)methyl]boronic acid
M5X
M5X
表記:(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
組成式:C8 H8 N2 O4 S
SMILES:NS(=O)(=O)c1cc2c(cc1)NC(=O)C2O
InChi:InChI=1S/C8H8N2O4S/c9-15(13,14)4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)(H2,9,13,14)/t7-/m0/s1
定義日:2023-08-15
最終更新日:2024-09-27
公開日:2023-11-08
識別子（ID）:(3S)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
M6L
M6L
表記:(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate
組成式:C26 H36 N4 O5
SMILES:CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCc2ccccn2
InChi:InChI=1S/C26H36N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-23,31H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t21-,22-,23-/m0/s1
定義日:2022-07-25
最終更新日:2024-09-27
公開日:2023-08-02
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S},3~{S})-2-oxidanyl-1-oxidanylidene-1-(pyridin-2-ylmethylamino)hexan-3-yl]amino]pentan-2-yl]carbamate
110
110
表記:3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2-A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL ESTER
組成式:C28 H38 N4 O7 S
SMILES:O=C(OCCCC)C(O)C(NC(=O)c1ccc2n1C(=O)CN(C2)S(=O)(=O)Cc3ccccc3)C4CCC(N)CC4
InChi:InChI=1S/C28H38N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,13-14,20-21,25-26,34H,2-3,9-12,15-18,29H2,1H3,(H,30,35)/t20-,21-,25-,26-/m0/s1
別名:BCH-10556
定義日:2000-11-07
最終更新日:2024-09-27
識別子（ID）:butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate
112
112
表記:THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER
組成式:C12 H19 N6 O13 P3 S
SMILES:O=P(O)(SCC(=O)N)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C12H19N6O13P3S/c13-6(19)2-35-34(26,27)31-33(24,25)30-32(22,23)28-1-5-8(20)9(21)12(29-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
定義日:2000-12-04
最終更新日:2024-09-27
識別子（ID）:5'-O-[(S)-{[(S)-{[(R)-[(2-amino-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
M79
M79
表記:2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide
組成式:C18 H26 Cl N3 O2
SMILES:CC(C)(Nc1ccccc1)C(=O)N2CCC(CC2)CNC(=O)CCl
InChi:InChI=1S/C18H26ClN3O2/c1-18(2,21-15-6-4-3-5-7-15)17(24)22-10-8-14(9-11-22)13-20-16(23)12-19/h3-7,14,21H,8-13H2,1-2H3,(H,20,23)
定義日:2022-07-25
最終更新日:2024-09-27
公開日:2023-09-20
識別子（ID）:2-chloranyl-~{N}-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide
M8M
M8M
表記:5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
組成式:C14 H23 N7 O4
SMILES:n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCON)C)N
InChi:InChI=1S/C14H23N7O4/c1-7-19-9-12(15)17-6-18-13(9)21(7)14-11(23)10(22)8(25-14)5-20(2)3-4-24-16/h6,8,10-11,14,22-23H,3-5,16H2,1-2H3,(H2,15,17,18)/t8-,10-,11-,14-/m1/s1
定義日:2008-07-31
最終更新日:2024-09-27
識別子（ID）:5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxy-8-methyladenosine
13E
13E
表記:N-[(2S)-2-amino-3-phenylpropyl]-L-methionine
組成式:C14 H22 N2 O2 S
SMILES:O=C(O)C(NCC(N)Cc1ccccc1)CCSC
InChi:InChI=1S/C14H22N2O2S/c1-19-8-7-13(14(17)18)16-10-12(15)9-11-5-3-2-4-6-11/h2-6,12-13,16H,7-10,15H2,1H3,(H,17,18)/t12-,13-/m0/s1
定義日:2012-10-02
最終更新日:2024-09-27
公開日:2012-12-07
識別子（ID）:N-[(2S)-2-amino-3-phenylpropyl]-L-methionine
13J
13J
表記:3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
組成式:C29 H33 N7 O2
SMILES:O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5
InChi:InChI=1S/C29H33N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h5,7-8,10-13,15,17-18,23H,4,6,9,14,16H2,1-3H3,(H,33,38)(H2,30,31,32)/t23-/m0/s1
定義日:2012-10-03
最終更新日:2024-09-27
公開日:2012-11-09
識別子（ID）:3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
13L
13L
表記:3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
組成式:C29 H33 N7 O2
SMILES:O=C(Nc1ccc(cc1)C(C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5
InChi:InChI=1S/C29H33N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h5,7-8,10-13,15,17-18,23H,4,6,9,14,16H2,1-3H3,(H,33,38)(H2,30,31,32)/t23-/m1/s1
定義日:2012-10-03
最終更新日:2024-09-27
公開日:2012-11-09
識別子（ID）:3-{4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
M9E
M9E
表記:2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
組成式:C14 H22 N4 O2
SMILES:CNCC(=O)NCc1ccc(CNC(=O)CNC)cc1
InChi:InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-3-5-12(6-4-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)
定義日:2019-10-08
最終更新日:2024-09-27
公開日:2020-01-29
識別子（ID）:2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
M9H
M9H
表記:2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
組成式:C14 H22 N4 O2
SMILES:CNCC(=O)NCc1cccc(CNC(=O)CNC)c1
InChi:InChI=1S/C14H22N4O2/c1-15-9-13(19)17-7-11-4-3-5-12(6-11)8-18-14(20)10-16-2/h3-6,15-16H,7-10H2,1-2H3,(H,17,19)(H,18,20)
定義日:2019-10-08
最終更新日:2024-09-27
公開日:2020-01-29
識別子（ID）:2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide
13Z
13Z
表記:2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol
組成式:C17 H29 F N4 O4
SMILES:FC1CC(N(C(=O)CNC(C)(C)CO)C1)C(O)c2nnc(o2)C(C)(C)C
InChi:InChI=1S/C17H29FN4O4/c1-16(2,3)15-21-20-14(26-15)13(25)11-6-10(18)8-22(11)12(24)7-19-17(4,5)9-23/h10-11,13,19,23,25H,6-9H2,1-5H3/t10-,11-,13+/m0/s1
定義日:2008-02-12
最終更新日:2024-09-27
識別子（ID）:2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol
M9W
M9W
表記:Enmetazobactam derived trans-enamine adduct
組成式:C11 H17 N4 O6 S
SMILES:C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O)C(O)=O)[S](O)=O)n1
InChi:InChI=1S/C11H16N4O6S/c1-11(22(20)21,7-15-6-5-14(2)13-15)9(10(18)19)12-4-3-8(16)17/h3-6,9,12H,7H2,1-2H3,(H2-,16,17,18,19,20,21)/p+1/b4-3+/t9-,11-/m0/s1
別名:(2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid
定義日:2019-10-10
最終更新日:2024-09-27
公開日:2020-11-18
識別子（ID）:(2~{S},3~{S})-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]amino]-3-sulfino-butanoic acid
143
143
表記:S-2,3-DIHYDRO-5-GLYCIN-2-YL-ISOXAZOL-3-YL-CYSTEINE
組成式:C8 H13 N3 O5 S
SMILES:O=C(O)C(C=1ONC(SCC(N)C(=O)O)C=1)N
InChi:InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5+,6-/m0/s1
別名:2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO-ISOXAZOL-3-YLSULFANYL]-PROPIONIC ACID
定義日:2001-09-05
最終更新日:2024-09-27
識別子（ID）:S-{(3R)-5-[(S)-amino(carboxy)methyl]-2,3-dihydroisoxazol-3-yl}-L-cysteine
M9X
M9X
表記:tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
組成式:C27 H39 N5 O7
SMILES:CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4)C1=O
InChi:InChI=1S/C27H39N5O7/c1-27(2,3)39-26(38)31-18-5-4-12-32(25(18)37)20(13-15-6-7-15)23(35)30-19(14-16-10-11-28-22(16)34)21(33)24(36)29-17-8-9-17/h4-5,12,15-17,19-21,33H,6-11,13-14H2,1-3H3,(H,28,34)(H,29,36)(H,30,35)(H,31,38)/t16-,19-,20-,21+/m0/s1
別名:tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate
定義日:2022-07-27
最終更新日:2024-09-27
公開日:2023-08-16
識別子（ID）:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
MAF
MAF
表記:2-deoxy-2-fluoro-alpha-D-mannopyranose
組成式:C6 H11 F O5
SMILES:FC1C(O)C(O)C(OC1O)CO
InChi:InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1
別名:2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE
定義日:2002-02-28
最終更新日:2024-09-27
識別子（ID）:2-deoxy-2-fluoro-alpha-D-mannopyranose
MAN
MAN
表記:alpha-D-mannopyranose
組成式:C6 H12 O6
SMILES:OC1C(O)C(OC(O)C1O)CO
InChi:InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
別名:alpha-D-mannose
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:alpha-D-mannopyranose
MAO
MAO
表記:5'-DEOXY-5'-[N-METHYL-N-(2-AMINOOXYETHYL) AMINO]ADENOSINE
組成式:C13 H21 N7 O4
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(CCON)C)N
InChi:InChI=1S/C13H21N7O4/c1-19(2-3-23-15)4-7-9(21)10(22)13(24-7)20-6-18-8-11(14)16-5-17-12(8)20/h5-7,9-10,13,21-22H,2-4,15H2,1H3,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
定義日:2001-03-12
最終更新日:2024-09-27
識別子（ID）:5'-{[2-(aminooxy)ethyl](methyl)amino}-5'-deoxyadenosine
MAY
MAY
表記:METHYL ARACHIDONYL FLUOROPHOSPHONATE
組成式:C21 H36 F O2 P
SMILES:FP(=O)(OC)CCCCC=C/CC=C/CC=C/CC=C/CCCCC
InChi:InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t25-/m0/s1
別名:MAFP
定義日:2002-10-01
最終更新日:2024-09-27
識別子（ID）:methyl (S)-(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-ylphosphonofluoridate
MAZ
MAZ
表記:FORMIC ACID 3-AMINO-BENZYL ESTER
組成式:C8 H9 N O3
SMILES:O=COCc1cc(N)ccc1
InChi:InChI=1S/C8H9NO3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5,9H2,(H,10,11)
別名:META-AMINO BENZYLOCARBONYL
定義日:2001-09-21
最終更新日:2024-09-27
識別子（ID）:3-aminobenzyl formate
MB8
MB8
表記:(2Z)-2-methylbut-2-enoic acid
組成式:C5 H8 O2
SMILES:O=C(O)C(=C/C)C
InChi:InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
定義日:2012-09-21
最終更新日:2024-09-27
公開日:2014-05-07
識別子（ID）:(2Z)-2-methylbut-2-enoic acid
MCX
MCX
表記:(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C30 H51 N5 O5
SMILES:O=C(N3C(C(=O)NC(CC1CCC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)NC4(C)CCCCC4)C(C)(C)C
InChi:InChI=1S/C30H51N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-23,36H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19-,20-,21-,22+,23+/m0/s1
別名:Boceprevir derivative, bound form
定義日:2010-02-08
最終更新日:2024-09-27
識別子（ID）:(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
17J
17J
表記:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
組成式:C18 H18 N6 O S
SMILES:O=C(Nc1cccnc1)N4CCN(c2nc(ns2)c3ccccc3)CC4
InChi:InChI=1S/C18H18N6OS/c25-17(20-15-7-4-8-19-13-15)23-9-11-24(12-10-23)18-21-16(22-26-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25)
定義日:2012-10-25
最終更新日:2024-09-27
公開日:2013-02-01
識別子（ID）:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide

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件を2024-11-06に公開中

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