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TDJ
TDJ
表記:[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
組成式:C22 H13 N2 O6 Ru S
SMILES:C/%12SC(C(C(=O)O)NC(=O)CCC(C9%10C8C7C%11[Ru]6432789(C1C5C4C3C12)C%10%11)=O)N=C(C%12=C)C(=O)O
InChi:InChI=1S/C17H17N2O6S.C5H5.Ru/c1-9-8-26-15(19-13(9)16(22)23)14(17(24)25)18-12(21)7-6-11(20)10-4-2-3-5-10
定義日:2020-03-19
最終更新日:2024-09-27
公開日:2020-04-01
識別子（ID）:[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium
YLV
YLV
表記:(1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid
組成式:C21 H24 F5 N3 O8 S
SMILES:O=C1NC=CC1CC(NC(=O)C(CC(C)C)NC(=O)OCc1c(F)c(F)c(F)c(F)c1F)C(O)S(=O)(=O)O
InChi:InChI=1S/C21H24F5N3O8S/c1-8(2)5-11(29-21(33)37-7-10-13(22)15(24)17(26)16(25)14(10)23)19(31)28-12(20(32)38(34,35)36)6-9-3-4-27-18(9)30/h3-4,8-9,11-12,20,32H,5-7H2,1-2H3,(H,27,30)(H,28,31)(H,29,33)(H,34,35,36)/t9-,11-,12-,20+/m0/s1
定義日:2021-03-12
最終更新日:2024-09-27
公開日:2021-03-24
識別子（ID）:(1R,2S)-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]-2-[(N-{[(pentafluorophenyl)methoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
6KZ
6KZ
表記:N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
組成式:C23 H33 N5 O5
SMILES:O=C(N1CCOCC1)NC(C(=O)NC(C(O)c2nc(on2)c3ccccc3)CC)CC(C)C
InChi:InChI=1S/C23H33N5O5/c1-4-17(19(29)20-26-22(33-27-20)16-8-6-5-7-9-16)24-21(30)18(14-15(2)3)25-23(31)28-10-12-32-13-11-28/h5-9,15,17-19,29H,4,10-14H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+/m0/s1
定義日:2013-12-06
最終更新日:2024-09-27
公開日:2014-02-26
識別子（ID）:N-[(1R,2S)-1-hydroxy-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
FSI
FSI
表記:5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
組成式:C11 H18 F N O9
SMILES:O=C(O)C1(O)OC(C(NC(=O)C)C(O)C1F)C(O)C(O)CO
InChi:InChI=1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1
別名:5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
定義日:2004-01-19
最終更新日:2024-09-27
識別子（ID）:5-(acetylamino)-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid
AGT
AGT
表記:S-{(S)-AMINO[(4-AMINOBUTYL)AMINO]METHYL}-L-CYSTEINE
組成式:C8 H20 N4 O2 S
SMILES:O=C(O)C(N)CSC(NCCCCN)N
InChi:InChI=1S/C8H20N4O2S/c9-3-1-2-4-12-8(11)15-5-6(10)7(13)14/h6,8,12H,1-5,9-11H2,(H,13,14)/t6-,8-/m0/s1
定義日:2006-08-17
最終更新日:2024-09-27
識別子（ID）:S-{(S)-amino[(4-aminobutyl)amino]methyl}-L-cysteine
WF0
WF0
表記:2-[[5-bromanyl-2-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
組成式:C17 H16 Br F4 N O2
SMILES:OCCNCc1cc(Br)ccc1OCc2ccc(F)c(c2)C(F)(F)F
InChi:InChI=1S/C17H16BrF4NO2/c18-13-2-4-16(12(8-13)9-23-5-6-24)25-10-11-1-3-15(19)14(7-11)17(20,21)22/h1-4,7-8,23-24H,5-6,9-10H2
定義日:2023-05-12
最終更新日:2024-05-17
公開日:2024-05-22
識別子（ID）:2-[[5-bromanyl-2-[[4-fluoranyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
WFT
WFT
表記:3-azanyl-N-[(2S)-6-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methyl-thieno[2,3-b]pyridine-2-carboxamide
組成式:C25 H29 N5 O S
SMILES:Cc1ccc2c(N)c(sc2n1)C(=O)N[CH]3CCc4cc(ccc4C3)N5C[CH]6CC[CH](C5)N6
InChi:InChI=1S/C25H29N5OS/c1-14-2-9-21-22(26)23(32-25(21)27-14)24(31)29-17-5-3-16-11-20(8-4-15(16)10-17)30-12-18-6-7-19(13-30)28-18/h2,4,8-9,11,17-19,28H,3,5-7,10,12-13,26H2,1H3,(H,29,31)/t17-,18-,19+/m0/s1
定義日:2023-05-12
最終更新日:2024-05-17
公開日:2024-05-22
識別子（ID）:3-azanyl-~{N}-[(2~{S})-6-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-methyl-thieno[2,3-b]pyridine-2-carboxamide
IUQ
IUQ
表記:2-chloranyl-~{N}-methyl-9-[(2~{S})-oxan-2-yl]purin-6-amine
組成式:C11 H14 Cl N5 O
SMILES:CNc1nc(Cl)nc2n(cnc12)[CH]3CCCCO3
InChi:InChI=1S/C11H14ClN5O/c1-13-9-8-10(16-11(12)15-9)17(6-14-8)7-4-2-3-5-18-7/h6-7H,2-5H2,1H3,(H,13,15,16)
定義日:2023-08-03
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:2-chloranyl-~{N}-methyl-9-[(2~{S})-oxan-2-yl]purin-6-amine
II3
II3
表記:(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
組成式:C40 H54 O2
SMILES:CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=C[CH]2C(=C[CH](O)CC2(C)C)C
InChi:InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
別名:Monadoxanthin
定義日:2022-07-01
最終更新日:2023-04-19
公開日:2023-04-12
識別子（ID）:(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
WQU
WQU
表記:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
組成式:C24 H32 N4 O7
SMILES:OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1ccc(cc1[N+]([O-])=O)N1CCOCC1
InChi:InChI=1S/C24H32N4O7/c29-15-21-23(31)24(32)22(30)14-27(21)13-17-3-1-2-16(10-17)12-25-19-5-4-18(11-20(19)28(33)34)26-6-8-35-9-7-26/h1-5,10-11,21-25,29-32H,6-9,12-15H2/t21-,22+,23-,24-/m1/s1
定義日:2022-10-14
最終更新日:2023-02-17
公開日:2023-02-22
識別子（ID）:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
BJ6
BJ6
表記:3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
組成式:C18 H15 N O3
SMILES:OC(=O)CCc1oc(c2ccccc2)c(n1)c3ccccc3
InChi:InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
定義日:2022-03-29
最終更新日:2022-11-18
公開日:2022-11-23
識別子（ID）:3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
IQJ
IQJ
表記:N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide
組成式:C18 H18 N6 O3 S
SMILES:O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(NC(C)=O)sc2cc1
InChi:InChI=1S/C18H18N6O3S/c1-10(25)20-18-22-13-8-11(4-5-14(13)28-18)21-16(26)15-12(9-19-23(15)2)17(27)24-6-3-7-24/h4-5,8-9H,3,6-7H2,1-2H3,(H,21,26)(H,20,22,25)
定義日:2022-01-26
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide
5UR
5UR
表記:(1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
組成式:C19 H13 Cl2 F3 N2 O2
SMILES:FC(F)(F)c1cccc(c1)C(=O)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChi:InChI=1S/C19H13Cl2F3N2O2/c20-14-4-5-15(16(21)9-14)17(10-26-7-6-25-11-26)28-18(27)12-2-1-3-13(8-12)19(22,23)24/h1-9,11,17H,10H2/t17-/m1/s1
定義日:2021-07-23
最終更新日:2022-07-22
公開日:2022-07-27
識別子（ID）:(1S)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate
GAY
GAY
表記:3-ethanoyl-~{N}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide
組成式:C22 H19 F N4 O3
SMILES:COc1ccn2c(cc(C(=O)Nc3cccc(c3F)c4cnn(C)c4)c2c1)C(C)=O
InChi:InChI=1S/C22H19FN4O3/c1-13(28)19-10-17(20-9-15(30-3)7-8-27(19)20)22(29)25-18-6-4-5-16(21(18)23)14-11-24-26(2)12-14/h4-12H,1-3H3,(H,25,29)
定義日:2022-05-06
最終更新日:2022-06-17
公開日:2022-06-22
識別子（ID）:3-ethanoyl-~{N}-[2-fluoranyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide
DK8
DK8
表記:2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione
組成式:C50 H70 O2
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=CC(=O)c2ccccc2C1=O
InChi:InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29-,44-31+,45-35+
別名:demethlymenaquinone-8
定義日:2021-07-23
最終更新日:2021-12-10
公開日:2021-12-15
識別子（ID）:2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione
HN2
HN2
表記:1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
組成式:C16 H21 N O4
SMILES:O=C(c1ccccc1)CC2N3C(C(O)CC2)C(O)C(O)C3
InChi:InChI=1S/C16H21NO4/c18-12-7-6-11(17-9-14(20)16(21)15(12)17)8-13(19)10-4-2-1-3-5-10/h1-5,11-12,14-16,18,20-21H,6-9H2/t11-,12-,14-,15-,16-/m1/s1
別名:(1S,2R,5R,8R,8aR)-5-[2'-oxo-2'-(phenyl)ethyl]-1,2,8-trihydroxy-indolizidine
定義日:2008-09-25
最終更新日:2021-03-13
識別子（ID）:1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
46D
46D
表記:(4AR,6R,7S,8R,8AR)-8-((5R,6R)-3-CARBOXY-TETRAHYDRO-4,5,6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7-DIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID)
組成式:C15 H22 O14
SMILES:O=C(O)C3OC(O)C(O)C(O)C3OC1OC2COC(OC2C(O)C1O)(C(=O)O)C
InChi:InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12?,13+,15+/m1/s1
別名:4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE-(1->
定義日:2005-04-11
最終更新日:2021-03-03
識別子（ID）:4-O-{4,6-O-[(1S)-1-carboxyethylidene]-beta-D-mannopyranosyl}-beta-D-glucopyranuronic acid
P1S
P1S
表記:(6AR,12AR)-3-(HYDROXYMETHYL)-6H-[1,3]DIOXOLO[5,6][1]BENZOFURO[3,2-C]CHROMEN-6A(12AH)-OL
組成式:C17 H14 O6
SMILES:O3c2cc1OCOc1cc2C4(O)C3c5ccc(cc5OC4)CO
InChi:InChI=1S/C17H14O6/c18-6-9-1-2-10-12(3-9)20-7-17(19)11-4-14-15(22-8-21-14)5-13(11)23-16(10)17/h1-5,16,18-19H,6-8H2/t16-,17+/m1/s1
別名:PISATIN
定義日:2005-04-28
最終更新日:2021-03-01
識別子（ID）:(6aR,12aR)-3-(hydroxymethyl)-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12aH)-ol
SFX
SFX
表記:(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
組成式:C17 H18 F3 N O
SMILES:FC(F)(F)c2ccc(OC(c1ccccc1)CCNC)cc2
InChi:InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
別名:Fluoxetine
定義日:2009-04-03
最終更新日:2020-06-17
識別子（ID）:(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
IK8
IK8
表記:1-(3-AMINO-1,2-BENZISOXAZOL-5-YL)-N-(4-{2-[(DIMETHYLAMINO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-3-(TRIFLUOROMETHYL) -1H-PYRAZOLE-5-CARBOXAMIDE
組成式:C24 H20 F4 N8 O2
SMILES:Fc2cc(n1ccnc1CN(C)C)ccc2NC(=O)c5cc(nn5c4cc3c(onc3N)cc4)C(F)(F)F
InChi:InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
別名:1-(3'-AMINOBENZISOXAZOL-5'-YL)-3-TRIFLUOROMETHYL-N-[2-FLUORO-4-[(2'-DIMETHYLAMINOMETHYL)IMIDAZOL-1-YL]PHENYL]-1H-PYRAZO LE-5-CARBOXYAMIDE
定義日:2005-04-06
最終更新日:2020-06-17
識別子（ID）:1-(3-amino-1,2-benzoxazol-5-yl)-N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
LW7
LW7
表記:1-(2-phenylethyl)-3,4-dihydroisoquinoline
組成式:C17 H17 N
SMILES:C1Cc2ccccc2C(=N1)CCc3ccccc3
InChi:InChI=1S/C17H17N/c1-2-6-14(7-3-1)10-11-17-16-9-5-4-8-15(16)12-13-18-17/h1-9H,10-13H2
定義日:2019-03-05
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:1-(2-phenylethyl)-3,4-dihydroisoquinoline
063
063
表記:4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
組成式:C53 H69 F N8 O13 S
SMILES:N1CCc5c(C1(CC(Nc2nccs2)=O)C)cc(Oc4ccc(c3ccc(C(=O)O)cc3)c(F)c4)c(OCCOCCNC(=O)C(NC(OC(C)(C)C)=O)CCCN/C(=N/C(OC(C)(C)C)=O)NC(OC(C)(C)C)=O)c5
InChi:InChI=1S/C53H69FN8O13S/c1-50(2,3)73-47(67)59-39(12-11-20-56-45(61-48(68)74-51(4,5)6)62-49(69)75-52(7,8)9)43(64)55-22-24-70-25-26-71-40-28-34-19-21-58-53(10,31-42(63)60-46-57-23-27-76-46)37(34)30-41(40)72-35-17-18-36(38(54)29-35)32-13-15-33(16-14-32)44(65)66/h13-18,23,27-30,39,58H,11-12,19-22,24-26,31H2,1-10H3,(H,55,64)(H,59,67)(H,65,66)(H,57,60,63)(H2,56,61,62,68,69)/t39-,53+/m0/s1
定義日:2019-08-20
最終更新日:2019-11-01
公開日:2019-11-06
識別子（ID）:4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
NBR
NBR
表記:1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine
組成式:C30 H36 N4 O2
SMILES:CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(cc4)N(C)C)cc3)cc2)cc1
InChi:InChI=1S/C30H36N4O2/c1-31(2)27-13-17-33(18-14-27)23-25-5-9-29(10-6-25)35-21-22-36-30-11-7-26(8-12-30)24-34-19-15-28(16-20-34)32(3)4/h5-20H,21-24H2,1-4H3/q+2
定義日:2016-01-13
最終更新日:2019-10-17
公開日:2016-03-23
識別子（ID）:1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-~{N},~{N}-dimethyl-pyridin-1-ium-4-amine
EBE
EBE
表記:(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide
組成式:C19 H16 F N3 O2
SMILES:Cc1ncc(cn1)c2ccc(cc2)[CH](C(=O)NO)c3ccccc3F
InChi:InChI=1S/C19H16FN3O2/c1-12-21-10-15(11-22-12)13-6-8-14(9-7-13)18(19(24)23-25)16-4-2-3-5-17(16)20/h2-11,18,25H,1H3,(H,23,24)/t18-/m0/s1
定義日:2018-03-13
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide
GKN
GKN
表記:3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
組成式:C20 H23 N O3
SMILES:CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(CCC(O)=O)cc2
InChi:InChI=1S/C20H23NO3/c1-20(2,3)16-9-7-15(8-10-16)19(24)21-17-11-4-14(5-12-17)6-13-18(22)23/h4-5,7-12H,6,13H2,1-3H3,(H,21,24)(H,22,23)
定義日:2018-09-23
最終更新日:2018-11-23
公開日:2018-11-28
識別子（ID）:3-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]propanoic acid

 

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