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64Z
64Z
表記:Geraniol
組成式:C10 H18 O
SMILES:C(=C/CCC(=CCO)C)(C)C
InChi:InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
定義日:2016-01-26
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:(2E)-3,7-dimethylocta-2,6-dien-1-ol
650
650
表記:Beta-Myrcene
組成式:C10 H18
SMILES:C(=[C@H]CCC(=[C@H]C)C)(C)C
InChi:InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5+
定義日:2016-01-26
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:(6E)-2,6-dimethylocta-2,6-diene
H41
H41
表記:N-[1-(N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL)-3-(3,4-DICHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE
組成式:C22 H20 Cl2 F2 N6 O3
SMILES:CCN([CH]1CN(N=C1c2ccc(Cl)c(Cl)c2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
InChi:InChI=1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
定義日:2015-09-24
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:N-[(4S)-2-[(E)-N-[3-[bis(fluoranyl)methoxy]phenyl]-N'-cyano-carbamimidoyl]-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-oxidanyl-ethanamide
I9H
I9H
表記:N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE
組成式:C22 H21 Cl F2 N6 O3
SMILES:CCN([CH]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO
InChi:InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)/t18-/m0/s1
定義日:2015-09-24
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:N-[(4S)-2-[(E)-N-[3-[bis(fluoranyl)methoxy]phenyl]-N'-cyano-carbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-oxidanyl-ethanamide
PZS
PZS
表記:(5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
組成式:C22 H25 N O6
SMILES:CCCCC=CC1=C(C)C(=O)[C]2(O1)[CH](O)[C](NC2=O)(OC)C(=O)c3ccccc3
InChi:InChI=1S/C22H25NO6/c1-4-5-6-10-13-16-14(2)17(24)21(29-16)19(26)22(28-3,23-20(21)27)18(25)15-11-8-7-9-12-15/h7-13,19,26H,4-6H2,1-3H3,(H,23,27)/b13-10+/t19-,21-,22-/m1/s1
定義日:2016-01-06
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:(5~{S},8~{S},9~{R})-2-[(~{E})-hex-1-enyl]-8-methoxy-3-methyl-9-oxidanyl-8-(phenylcarbonyl)-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
5SU
5SU
表記:methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
組成式:C31 H26 Cl N7 O3
SMILES:COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5
InChi:InChI=1S/C31H26ClN7O3/c1-42-31(41)35-26-11-7-22(8-12-26)23-15-16-33-27(19-23)28(17-21-5-3-2-4-6-21)36-30(40)14-9-24-18-25(32)10-13-29(24)39-20-34-37-38-39/h2-16,18-20,28H,17H2,1H3,(H,35,41)(H,36,40)/b14-9+/t28-/m0/s1
定義日:2015-11-24
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
62C
62C
表記:2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose
組成式:C15 H17 Cl2 N O6
SMILES:C2(C(CO)OC(C(NC(=O)C=Cc1ccc(c(c1)Cl)Cl)C2O)O)O
InChi:InChI=1S/C15H17Cl2NO6/c16-8-3-1-7(5-9(8)17)2-4-11(20)18-12-14(22)13(21)10(6-19)24-15(12)23/h1-5,10,12-15,19,21-23H,6H2,(H,18,20)/b4-2+/t10-,12-,13-,14-,15+/m1/s1
定義日:2016-01-15
最終更新日:2016-03-25
公開日:2016-03-30
識別子（ID）:2-deoxy-2-{[(2E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino}-alpha-D-glucopyranose
4C4
4C4
表記:Myxopyronin B
組成式:C24 H33 N O6
SMILES:C=1(C(OC(=CC=1O)C(C)CC[C@H]=[C@H]NC(=O)OC)=O)C(=O)C(C)=[C@H]C=C(/C)CCCC
InChi:InChI=1S/C24H33NO6/c1-6-7-10-16(2)12-13-18(4)22(27)21-19(26)15-20(31-23(21)28)17(3)11-8-9-14-25-24(29)30-5/h9,12-15,17,26H,6-8,10-11H2,1-5H3,(H,25,29)/b14-9+,16-12+,18-13+/t17-/m1/s1
定義日:2015-02-26
最終更新日:2016-03-18
公開日:2015-03-11
識別子（ID）:methyl [(1E,5R)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}hex-1-en-1-yl]carbamate
GAZ
GAZ
表記:L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-L-alanylglycine
組成式:C20 H27 N3 O9 S
SMILES:NC(C(O)=O)CCC(=O)NC(C(=O)NCC(O)=O)CS=CC(c1cc(OC)c(OC)cc1)=O
InChi:InChI=1S/C20H27N3O9S/c1-31-15-5-3-11(7-16(15)32-2)14(24)10-33-9-13(19(28)22-8-18(26)27)23-17(25)6-4-12(21)20(29)30/h3,5,7,10,12-13,33H,4,6,8-9,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t12-,13-/m0/s1
定義日:2015-02-27
最終更新日:2016-03-18
公開日:2016-03-09
識別子（ID）:L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-L-alanylglycine
NS8
NS8
表記:trans beta nitrostyrene
組成式:C8 H7 N O2
SMILES:[O-][N+]([C@H]=Cc1ccccc1)=O
InChi:InChI=1S/C8H7NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+
定義日:2015-07-16
最終更新日:2016-03-04
公開日:2016-03-09
識別子（ID）:[(E)-2-nitroethenyl]benzene
5ON
5ON
表記:(~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
組成式:C18 H16 O5
SMILES:OC(=O)Cc1cccc(COc2cccc(C=CC(O)=O)c2)c1
InChi:InChI=1S/C18H16O5/c19-17(20)8-7-13-3-2-6-16(10-13)23-12-15-5-1-4-14(9-15)11-18(21)22/h1-10H,11-12H2,(H,19,20)(H,21,22)/b8-7+
定義日:2015-10-30
最終更新日:2016-03-04
公開日:2016-03-09
識別子（ID）:(~{E})-3-[3-[[3-(2-hydroxy-2-oxoethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
VNY
VNY
表記:PARA-BIPHENYL METHYLENE C-LINKED MANNOSIDE
組成式:C21 H24 O5
SMILES:CC(=C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)c2ccc(cc2)c3ccccc3
InChi:InChI=1S/C21H24O5/c1-13(11-17-19(23)21(25)20(24)18(12-22)26-17)14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,17-25H,12H2,1H3/b13-11+/t17-,18-,19-,20-,21-/m1/s1
定義日:2015-07-27
最終更新日:2016-03-04
公開日:2016-03-09
識別子（ID）:(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-2-(4-phenylphenyl)prop-1-enyl]oxane-3,4,5-triol
60R
60R
表記:6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one
組成式:C23 H16 F N O3
SMILES:Fc1ccc2c(OCc3ccccc3C2=Cc4ccc5OCC(=O)Nc5c4)c1
InChi:InChI=1S/C23H16FNO3/c24-16-6-7-18-19(17-4-2-1-3-15(17)12-27-22(18)11-16)9-14-5-8-21-20(10-14)25-23(26)13-28-21/h1-11H,12-13H2,(H,25,26)/b19-9+
定義日:2016-01-12
最終更新日:2016-03-04
公開日:2016-03-09
識別子（ID）:6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one
48H
48H
表記:2-[(E)-[(4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-ylidene]amino]ethanoic acid
組成式:C17 H24 N6 O14 P2
SMILES:O=C(O)C/N=C(/C(=O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C
InChi:InChI=1S/C17H24N6O14P2/c1-7(19-2-10(25)26)12(27)8(24)3-34-38(30,31)37-39(32,33)35-4-9-13(28)14(29)17(36-9)23-6-22-11-15(18)20-5-21-16(11)23/h5-6,8-9,13-14,17,24,28-29H,2-4H2,1H3,(H,25,26)(H,30,31)(H,32,33)(H2,18,20,21)/b19-7+/t8-,9-,13-,14-,17-/m1/s1
定義日:2015-02-12
最終更新日:2016-03-04
公開日:2016-03-09
識別子（ID）:(3R,5R,8R,10E)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3,5,8-trihydroxy-10-methyl-9-oxo-2,4,6-trioxa-11-aza-3,5-diphosphatridec-10-en-13-oic acid 3,5-dioxide (non-preferred name)
5O6
5O6
表記:(~{E})-3-(4-methoxyphenyl)but-2-enoic acid
組成式:C11 H12 O3
SMILES:COc1ccc(cc1)C(C)=CC(O)=O
InChi:InChI=1S/C11H12O3/c1-8(7-11(12)13)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7+
定義日:2015-10-29
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(~{E})-3-(4-methoxyphenyl)but-2-enoic acid
5OO
5OO
表記:(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
組成式:C9 H6 Cl2 O2
SMILES:OC(=O)C=Cc1ccc(Cl)cc1Cl
InChi:InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
定義日:2015-10-30
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
RNE
RNE
表記:(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
組成式:C20 H31 N
SMILES:CC(=CCN)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
InChi:InChI=1S/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
定義日:2016-01-05
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
7F1
7F1
表記:(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
組成式:C36 H46 N6 O6 S
SMILES:CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C=C[S](C)(=O)=O
InChi:InChI=1S/C36H46N6O6S/c1-24(2)18-32(35(44)39-27(12-17-49(3,46)47)19-25-21-37-30-10-6-4-8-28(25)30)41-36(45)33(40-34(43)23-42-13-15-48-16-14-42)20-26-22-38-31-11-7-5-9-29(26)31/h4-12,17,21-22,24,27,32-33,37-38H,13-16,18-20,23H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t27-,32+,33+/m1/s1
定義日:2015-11-04
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
6ZX
6ZX
表記:(E)-3-(4-chlorophenyl)but-2-enoic acid
組成式:C10 H9 Cl O2
SMILES:CC(=CC(O)=O)c1ccc(Cl)cc1
InChi:InChI=1S/C10H9ClO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)/b7-6+
定義日:2015-10-28
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:(E)-3-(4-chlorophenyl)but-2-enoic acid
SKT
SKT
表記:(3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
組成式:C16 H16 O7
SMILES:O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
InChi:InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1
定義日:2015-12-14
最終更新日:2016-02-19
公開日:2016-02-24
識別子（ID）:(3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid
AZW
AZW
表記:4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
組成式:C14 H15 N2 O5 P
SMILES:P(O)(OCc1ccc(cc1)N=Nc2ccc(cc2)CO)(O)=O
InChi:InChI=1S/C14H15N2O5P/c17-9-11-1-5-13(6-2-11)15-16-14-7-3-12(4-8-14)10-21-22(18,19)20/h1-8,17H,9-10H2,(H2,18,19,20)/b16-15+
定義日:2015-12-04
最終更新日:2016-02-12
公開日:2016-02-17
識別子（ID）:4-{(E)-[4-(hydroxymethyl)phenyl]diazenyl}benzyl dihydrogen phosphate
VQI
VQI
表記:(E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
組成式:C23 H27 N O3
SMILES:CC(C)CN1CCc2cc(O)c(C)cc2[CH]1c3ccc(C=CC(O)=O)cc3
InChi:InChI=1S/C23H27NO3/c1-15(2)14-24-11-10-19-13-21(25)16(3)12-20(19)23(24)18-7-4-17(5-8-18)6-9-22(26)27/h4-9,12-13,15,23,25H,10-11,14H2,1-3H3,(H,26,27)/b9-6+/t23-/m1/s1
定義日:2015-12-14
最終更新日:2016-02-05
公開日:2016-02-10
識別子（ID）:(E)-3-[4-[(1R)-7-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
QHG
QHG
表記:(E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID
組成式:C22 H25 N O3
SMILES:CC(C)CN1CCc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3
InChi:InChI=1S/C22H25NO3/c1-15(2)14-23-12-11-18-13-19(24)8-9-20(18)22(23)17-6-3-16(4-7-17)5-10-21(25)26/h3-10,13,15,22,24H,11-12,14H2,1-2H3,(H,25,26)/b10-5+/t22-/m1/s1
定義日:2015-12-14
最終更新日:2016-02-05
公開日:2016-02-10
識別子（ID）:(E)-3-[4-[(1R)-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
1UC
1UC
表記:(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
組成式:C7 H7 N O5
SMILES:O=C(O)C(=C(/C=CC=O)C(=O)O)/N
InChi:InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+
定義日:2013-06-05
最終更新日:2016-02-05
公開日:2016-02-10
識別子（ID）:(2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid
7QN
7QN
表記:(E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
組成式:C23 H27 N O3
SMILES:CC(C)CN1CCc2c(C)c(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3
InChi:InChI=1S/C23H27NO3/c1-15(2)14-24-13-12-19-16(3)21(25)10-9-20(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,15,23,25H,12-14H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1
定義日:2015-12-14
最終更新日:2016-02-05
公開日:2016-02-10
識別子（ID）:(E)-3-[4-[(1R)-5-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

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件を2024-08-07に公開中

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