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KWW
KWW
表記:1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide
組成式:C19 H18 Cl2 N4 O
SMILES:NCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C19H18Cl2N4O/c20-16-7-6-14(10-17(16)21)18-15(12-25(24-18)9-8-22)19(26)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,22H2,(H,23,26)
定義日:2019-07-02
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:1-(2-azanylethyl)-3-(3,4-dichlorophenyl)-~{N}-(phenylmethyl)pyrazole-4-carboxamide
KX5
KX5
表記:3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
組成式:C21 H19 Cl2 N3 O3
SMILES:OC(=O)CCn1cc(C(=O)NCCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C21H19Cl2N3O3/c22-17-7-6-15(12-18(17)23)20-16(13-26(25-20)11-9-19(27)28)21(29)24-10-8-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,29)(H,27,28)
定義日:2019-07-02
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid
KX8
KX8
表記:4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid
組成式:C21 H19 Cl2 N3 O3
SMILES:OC(=O)CCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C21H19Cl2N3O3/c22-17-9-8-15(11-18(17)23)20-16(13-26(25-20)10-4-7-19(27)28)21(29)24-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,24,29)(H,27,28)
定義日:2019-07-02
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid
HNV
HNV
表記:3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside
組成式:C16 H20 O7
SMILES:C(#Cc1ccc(OC)cc1)COC2OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C16H20O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h4-7,12-20H,8-9H2,1H3/t12-,13-,14+,15+,16+/m1/s1
別名:3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannoside
定義日:2012-05-09
最終更新日:2020-07-17
識別子（ID）:3-(4-methoxyphenyl)prop-2-yn-1-yl alpha-D-mannopyranoside
HNW
HNW
表記:4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside
組成式:C15 H18 O7
SMILES:O(c1ccc(C#CCO)cc1)C2OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C15H18O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h3-6,11-20H,7-8H2/t11-,12-,13+,14+,15+/m1/s1
別名:D-MANNOSE ALPHA1O P-HYDROXYPROPYNYL-PHENYL
定義日:2012-05-17
最終更新日:2020-07-17
識別子（ID）:4-(3-hydroxyprop-1-yn-1-yl)phenyl alpha-D-mannopyranoside
KXE
KXE
表記:3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid
組成式:C20 H17 Cl2 N3 O3
SMILES:OC(=O)CCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C20H17Cl2N3O3/c21-16-7-6-14(10-17(16)22)19-15(12-25(24-19)9-8-18(26)27)20(28)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,23,28)(H,26,27)
定義日:2019-07-03
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid
KXH
KXH
表記:ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate
組成式:C16 H19 Cl2 N3 O2
SMILES:CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2
InChi:InChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3
定義日:2019-07-03
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate
KYK
KYK
表記:N6-benzyl-(alpha,beta)-methylene-ADP
組成式:C18 H23 N5 O9 P2
SMILES:O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)C[P](O)(O)=O)n2cnc3c(NCc4ccccc4)ncnc23
InChi:InChI=1S/C18H23N5O9P2/c24-14-12(7-31-34(29,30)10-33(26,27)28)32-18(15(14)25)23-9-22-13-16(20-8-21-17(13)23)19-6-11-4-2-1-3-5-11/h1-5,8-9,12,14-15,18,24-25H,6-7,10H2,(H,29,30)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1
定義日:2019-07-05
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[6-[(phenylmethyl)amino]purin-9-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
HSG
HSG
表記:octyl alpha-L-altropyranoside
組成式:C14 H28 O6
SMILES:O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO
InChi:InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12-,13+,14+/m0/s1
別名:octyl alpha-L-altroside
定義日:2009-01-14
最終更新日:2020-07-17
識別子（ID）:octyl alpha-L-altropyranoside
HSH
HSH
表記:octyl beta-D-galactopyranoside
組成式:C14 H28 O6
SMILES:O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO
InChi:InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1
別名:octyl beta-D-galactoside
定義日:2009-01-14
最終更新日:2020-07-17
識別子（ID）:octyl beta-D-galactopyranoside
HSJ
HSJ
表記:octyl beta-L-talopyranoside
組成式:C14 H28 O6
SMILES:O(CCCCCCCC)C1OC(C(O)C(O)C1O)CO
InChi:InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13+,14-/m0/s1
別名:octyl beta-L-taloside
定義日:2009-01-14
最終更新日:2020-07-17
公開日:2014-07-30
識別子（ID）:octyl beta-L-talopyranoside
HTG
HTG
表記:heptyl 1-thio-beta-D-glucopyranoside
組成式:C13 H26 O5 S
SMILES:S(CCCCCCC)C1OC(C(O)C(O)C1O)CO
InChi:InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
別名:HEPTYL 1-THIOHEXOPYRANOSIDE
定義日:2004-07-21
最終更新日:2020-07-17
識別子（ID）:heptyl 1-thio-beta-D-glucopyranoside
HTM
HTM
表記:3-hydroxypropyl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid
組成式:C11 H17 N O7
SMILES:O=C(C1=CC(C(C(O1)OCCCO)NC(C)=O)O)O
InChi:InChI=1S/C11H17NO7/c1-6(14)12-9-7(15)5-8(10(16)17)19-11(9)18-4-2-3-13/h5,7,9,11,13,15H,2-4H2,1H3,(H,12,14)(H,16,17)/t7-,9+,11+/m0/s1
別名:6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID
定義日:2005-11-28
最終更新日:2020-07-17
識別子（ID）:3-hydroxypropyl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid
L3W
L3W
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[[(1~{E},3~{Z})-5-azanyl-4-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-methanoyl-amino]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
組成式:C21 H29 N7 O16 P2
SMILES:NC(=O)C(O)=CC=CN(C=O)[CH]1O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)[CH](O)[CH]1O
InChi:InChI=1S/C21H29N7O16P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(34)14(32)11(43-21)5-41-46(38,39)44-45(36,37)40-4-10-13(31)15(33)20(42-10)27(8-29)3-1-2-9(30)18(23)35/h1-3,6-8,10-11,13-16,20-21,30-34H,4-5H2,(H2,23,35)(H,36,37)(H,38,39)(H2,22,24,25)/b3-1+,9-2-/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
定義日:2019-07-18
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[[(1~{E},3~{Z})-5-azanyl-4-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-methanoyl-amino]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
QIF
QIF
表記:1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose
組成式:C7 H15 O9 P
SMILES:C1(C(C(O)C(C(COP(=O)(O)O)O1)O)O)(O)C
InChi:InChI=1S/C7H15O9P/c1-7(11)6(10)5(9)4(8)3(16-7)2-15-17(12,13)14/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7+/m1/s1
別名:1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulose
定義日:2018-11-09
最終更新日:2020-07-17
公開日:2019-05-01
識別子（ID）:1-deoxy-7-O-phosphono-alpha-D-gluco-hept-2-ulopyranose
QKH
QKH
表記:Methyl-cyclo-hepta-amylose
組成式:C49 H84 O35
SMILES:O(C)C2C(O)C1OC8OC(CO)C(OC7OC(CO)C(OC6OC(CO)C(OC5OC(C(OC4OC(CO)C(OC3OC(COC)C(OC2OC1CO)C(O)C3OC)C(O)C4OC)C(O)C5O)CO)C(O)C6O)C(OC)C7O)C(OC)C8OC
InChi:InChI=1S/C49H84O35/c1-64-14-21-34-28(62)40(68-5)48(77-21)80-32-17(10-52)74-46(38(66-3)26(32)60)79-31-16(9-51)71-43(24(58)23(31)57)78-30-15(8-50)72-44(25(59)22(30)56)83-35-19(12-54)73-45(29(63)37(35)65-2)84-36-20(13-55)76-49(42(70-7)41(36)69-6)81-33-18(11-53)75-47(82-34)39(67-4)27(33)61/h15-63H,8-14H2,1-7H3/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1
別名:Methyl-beta-cyclodextrin
定義日:2007-08-07
最終更新日:2020-07-17
識別子（ID）:(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,15,20,25,30,35-hexakis(hydroxymethyl)-40,42,43,45,47,49-hexamethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-36,37,38,39,41,44,46,48-octol (non-preferred name)
QMZ
QMZ
表記:[(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
組成式:C20 H23 N5 O4
SMILES:COc1cc(cc(OC)c1OC)C(=O)N2CCC[CH](C2)c3ccnc4ncnn34
InChi:InChI=1S/C20H23N5O4/c1-27-16-9-14(10-17(28-2)18(16)29-3)19(26)24-8-4-5-13(11-24)15-6-7-21-20-22-12-23-25(15)20/h6-7,9-10,12-13H,4-5,8,11H2,1-3H3/t13-/m0/s1
定義日:2020-07-06
最終更新日:2020-07-17
公開日:2020-07-22
識別子（ID）:[(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
QPS
QPS
表記:BETA-ACARBOSE
組成式:C25 H43 N O18
SMILES:O(C1C(OC(O)C(O)C1O)CO)C4OC(C(OC3OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)CO
InChi:InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
別名:4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4) -alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
定義日:2008-06-03
最終更新日:2020-07-17
識別子（ID）:4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose
0HX
0HX
表記:pentan-3-yl 2-acetamido-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid
組成式:C13 H21 N O6
SMILES:CCC(CC)O[CH]1OC(=C[CH](O)[CH]1NC(C)=O)C(O)=O
InChi:InChI=1S/C13H21NO6/c1-4-8(5-2)19-13-11(14-7(3)15)9(16)6-10(20-13)12(17)18/h6,8-9,11,13,16H,4-5H2,1-3H3,(H,14,15)(H,17,18)/t9-,11+,13+/m0/s1
別名:pentan-3-yl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid
定義日:2012-01-19
最終更新日:2020-07-17
公開日:2013-02-08
識別子（ID）:(2~{R},3~{R},4~{S})-3-acetamido-4-oxidanyl-2-pentan-3-yloxy-3,4-dihydro-2~{H}-pyran-6-carboxylic acid
0LP
0LP
表記:5-acetamido-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
組成式:C20 H25 N O8
SMILES:CC(=O)NC1C(O)C(=C(OC1C(O)C(O)CO)C(O)=O)C[C@H]=Cc2ccccc2
InChi:InChI=1S/C20H25NO8/c1-11(23)21-15-16(25)13(9-5-8-12-6-3-2-4-7-12)18(20(27)28)29-19(15)17(26)14(24)10-22/h2-8,14-17,19,22,24-26H,9-10H2,1H3,(H,21,23)(H,27,28)/b8-5+/t14-,15-,16+,17+,19-/m1/s1
別名:5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
定義日:2012-08-16
最終更新日:2020-07-17
公開日:2012-09-21
識別子（ID）:5-(acetylamino)-2,6-anhydro-3,5-dideoxy-3-[(2E)-3-phenylprop-2-en-1-yl]-D-glycero-L-altro-non-2-enonic acid
0MK
0MK
表記:beta-L-ribopyranose
組成式:C5 H10 O5
SMILES:C1(O)C(O)C(O)C(CO1)O
InChi:InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m0/s1
別名:beta-L-ribose
定義日:2012-03-01
最終更新日:2020-07-17
公開日:2013-03-20
識別子（ID）:beta-L-ribopyranose
0NZ
0NZ
表記:2-deoxy-6-O-phosphono-beta-D-glucopyranose
組成式:C6 H13 O8 P
SMILES:O=P(O)(O)OCC1OC(O)CC(O)C1O
InChi:InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1
別名:2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose
定義日:2012-08-17
最終更新日:2020-07-17
公開日:2013-06-12
識別子（ID）:2-deoxy-6-O-phosphono-beta-D-arabino-hexopyranose
S7P
S7P
表記:1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrofuranose
組成式:C7 H15 O10 P
SMILES:O=P(O)(O)OCC(O)C1OC(O)(CO)C(O)C1O
InChi:InChI=1S/C7H15O10P/c8-2-7(12)6(11)4(10)5(17-7)3(9)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/t3-,4-,5-,6+,7-/m1/s1
別名:1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrose
定義日:2014-08-28
最終更新日:2020-07-17
公開日:2015-08-12
識別子（ID）:1-C-(hydroxymethyl)-6-O-phosphono-beta-D-altrofuranose
S81
S81
表記:(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucopyranoside
組成式:C12 H25 F N4 O5
SMILES:C1(C(C(O)C(F)C(CN)O1)N)OC2C(C(O)C(N)CC2N)O
InChi:InChI=1S/C12H25FN4O5/c13-6-5(2-14)21-12(7(17)9(6)19)22-11-4(16)1-3(15)8(18)10(11)20/h3-12,18-20H,1-2,14-17H2/t3-,4+,5-,6-,7-,8+,9+,10-,11-,12-/m1/s1
別名:(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucoside
定義日:2015-06-17
最終更新日:2020-07-17
公開日:2016-06-22
識別子（ID）:(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-glucopyranoside
SA0
SA0
表記:2-(hydroxymethyl)phenyl beta-D-glucopyranoside
組成式:C13 H18 O7
SMILES:O(c1c(cccc1)CO)C2OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
別名:Salicin
定義日:2011-10-14
最終更新日:2020-07-17
識別子（ID）:2-(hydroxymethyl)phenyl beta-D-glucopyranoside

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件を2025-07-09に公開中

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