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OI2
OI2
表記:(2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid
組成式:C25 H38 O2
SMILES:CCC(C)C=1CCCC(=C/C(/C)=CC=CC(C)=CC(=O)O)C=1CCC(C)C
InChi:InChI=1S/C25H38O2/c1-7-21(6)23-13-9-12-22(24(23)15-14-18(2)3)16-19(4)10-8-11-20(5)17-25(26)27/h8,10-11,16-18,21H,7,9,12-15H2,1-6H3,(H,26,27)/b11-8+,19-10-,20-17+,22-16+/t21-/m0/s1
定義日:2022-05-03
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:(2E,4E,6Z,8E)-8-{3-[(2S)-butan-2-yl]-2-(3-methylbutyl)cyclohex-2-en-1-ylidene}-3,7-dimethylocta-2,4,6-trienoic acid
OI5
OI5
表記:(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
組成式:C24 H36 O2
SMILES:CCCC=1CCCC(=C/C(/C)=CC=CC(C)=CC(=O)O)C=1CCC(C)C
InChi:InChI=1S/C24H36O2/c1-6-9-21-12-8-13-22(23(21)15-14-18(2)3)16-19(4)10-7-11-20(5)17-24(25)26/h7,10-11,16-18H,6,8-9,12-15H2,1-5H3,(H,25,26)/b11-7+,19-10-,20-17+,22-16+
定義日:2022-05-03
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:(2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-propylcyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid
7NR
7NR
表記:9-Hydroxyoctadecanoic acid
組成式:C18 H36 O3
SMILES:CCCCCCCCC[CH](O)CCCCCCCC(O)=O
InChi:InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/t17-/m0/s1
別名:9-Hydroxystearic acid
定義日:2023-02-16
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:(9~{S})-9-oxidanyloctadecanoic acid
LE8
LE8
表記:2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile
組成式:C17 H10 Cl F2 N3 O
SMILES:Fc1cccc(F)c1Cc1cnc(Nc2cc(Cl)c(C#N)cc2)o1
InChi:InChI=1S/C17H10ClF2N3O/c18-14-6-11(5-4-10(14)8-21)23-17-22-9-12(24-17)7-13-15(19)2-1-3-16(13)20/h1-6,9H,7H2,(H,22,23)
定義日:2022-03-04
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile
VA0
VA0
表記:Rifamycin S
組成式:C37 H45 N O12
SMILES:CC(=O)OC1C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C1C
InChi:InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10?,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
別名:(2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
定義日:2022-08-18
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:(2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
VHR
VHR
表記:Binuclear [FeFe], di(thiomethyl)amine, carbon monoxide, cyanide cluster (-CN form)
組成式:C8 H5 Fe2 N4 O3 S2
SMILES:O=C1[Fe+]SCNCS[Fe+]1.[C-]#N.[C-]#N.[C-]#N.[C-]#[O+].[C-]#[O+]
InChi:InChI=1S/C2H5NS2.3CN.3CO.2Fe/c4-1-3-2-5
定義日:2023-03-06
最終更新日:2023-03-10
公開日:2023-03-15
IRQ
IRQ
表記:lambda-{1-([2,2'-bipyridin]-5-ylmethyl)pyrrolidine-2,5-dione}bis[2-(2,4-difluorophenyl)pyridine)]iridium(III)
組成式:C37 H25 F4 Ir N5 O2
SMILES:Fc1cc(F)c(c([Ir+3]c2cc(F)cc(F)c2c3ccccn3)c1)c4ccccn4.O=C5CCC(=O)N5Cc6ccc(nc6)c7ccccn7
InChi:InChI=1S/C15H13N3O2.2C11H6F2N.Ir/c19-14-6-7-15(20)18(14)10-11-4-5-13(17-9-11)12-3-1-2-8-16-12
定義日:2022-08-27
最終更新日:2023-03-10
公開日:2023-03-15
WQB
WQB
表記:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide
組成式:C21 H23 F6 N O3 S
SMILES:O=S(=O)(N(CCCCCC)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChi:InChI=1S/C21H23F6NO3S/c1-2-3-4-8-15-28(32(30,31)18-9-6-5-7-10-18)17-13-11-16(12-14-17)19(29,20(22,23)24)21(25,26)27/h5-7,9-14,29H,2-4,8,15H2,1H3
定義日:2022-10-12
最終更新日:2023-03-10
公開日:2023-03-15
識別子（ID）:N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide
05A
05A
表記:[(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(1S,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
組成式:C24 H30 N5 O14 P
SMILES:CC1=CN([CH]2O[C]3(CNC(=O)C[CH]4[CH]5OC[C]4(CO[P](O)(O)=O)O[CH]5N6C=C(C)C(=O)NC6=O)CO[CH]2[CH]3O)C(=O)NC1=O
InChi:InChI=1S/C24H30N5O14P/c1-10-4-28(21(34)26-17(10)32)19-14-12(24(43-19,8-39-14)9-41-44(36,37)38)3-13(30)25-6-23-7-40-15(16(23)31)20(42-23)29-5-11(2)18(33)27-22(29)35/h4-5,12,14-16,19-20,31H,3,6-9H2,1-2H3,(H,25,30)(H,26,32,34)(H,27,33,35)(H2,36,37,38)/t12-,14+,15+,16-,19+,20+,23-,24+/m0/s1
定義日:2021-05-28
最終更新日:2023-03-09
公開日:2022-08-03
識別子（ID）:[(1~{R},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(1~{S},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
05H
05H
表記:[(1R,3R,4R,7S)-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
組成式:C23 H30 N5 O13 P
SMILES:CC1=CN([CH]2C[CH](O)[CH](CNC(=O)C[CH]3[CH]4OC[C]3(CO[P](O)(O)=O)O[CH]4N5C=C(C)C(=O)NC5=O)O2)C(=O)NC1=O
InChi:InChI=1S/C23H30N5O13P/c1-10-6-27(21(33)25-18(10)31)16-4-13(29)14(40-16)5-24-15(30)3-12-17-20(28-7-11(2)19(32)26-22(28)34)41-23(12,8-38-17)9-39-42(35,36)37/h6-7,12-14,16-17,20,29H,3-5,8-9H2,1-2H3,(H,24,30)(H,25,31,33)(H,26,32,34)(H2,35,36,37)/t12-,13-,14+,16+,17+,20+,23+/m0/s1
定義日:2021-05-28
最終更新日:2023-03-09
公開日:2022-08-03
識別子（ID）:[(1~{R},3~{R},4~{R},7~{S})-3-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-7-[2-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl dihydrogen phosphate
05K
05K
表記:[(2S,3R,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen phosphate
組成式:C22 H30 N5 O12 P
SMILES:CC1=CN([CH]2C[CH](O)[CH](CNC(=O)C[CH]3C[CH](O[CH]3CO[P](O)(O)=O)N4C=C(C)C(=O)NC4=O)O2)C(=O)NC1=O
InChi:InChI=1S/C22H30N5O12P/c1-10-7-26(21(32)24-19(10)30)17-4-12(15(39-17)9-37-40(34,35)36)3-16(29)23-6-14-13(28)5-18(38-14)27-8-11(2)20(31)25-22(27)33/h7-8,12-15,17-18,28H,3-6,9H2,1-2H3,(H,23,29)(H,24,30,32)(H,25,31,33)(H2,34,35,36)/t12-,13-,14+,15+,17+,18+/m0/s1
定義日:2021-05-28
最終更新日:2023-03-09
公開日:2022-08-03
識別子（ID）:[(2~{S},3~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]oxolan-2-yl]methyl dihydrogen phosphate
YK3
YK3
表記:tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
組成式:C25 H31 N5 O4 S2
SMILES:CCS(=O)(=O)Nc1ccc(cc1)C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c(C)c21
InChi:InChI=1S/C25H31N5O4S2/c1-8-36(32,33)29-18-11-9-17(10-12-18)22-21-14(2)15(3)35-24(21)30-16(4)27-28-23(30)19(26-22)13-20(31)34-25(5,6)7/h9-12,19,29H,8,13H2,1-7H3/t19-/m0/s1
定義日:2023-02-09
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
YN9
YN9
表記:3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
組成式:C23 H21 F O3
SMILES:Cc1ccc(cc1)c1ccc(F)cc1COc1ccc(cc1)CCC(=O)O
InChi:InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
定義日:2023-02-13
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid
5YP
5YP
表記:4-[(3-ethanoylphenyl)sulfamoyl]-~{N}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
組成式:C24 H18 F N3 O4 S2
SMILES:CC(=O)c1cccc(N[S](=O)(=O)c2ccc(cc2)C(=O)Nc3scc(n3)c4cccc(F)c4)c1
InChi:InChI=1S/C24H18FN3O4S2/c1-15(29)17-4-3-7-20(13-17)28-34(31,32)21-10-8-16(9-11-21)23(30)27-24-26-22(14-33-24)18-5-2-6-19(25)12-18/h2-14,28H,1H3,(H,26,27,30)
定義日:2021-08-31
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:4-[(3-ethanoylphenyl)sulfamoyl]-~{N}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
8FO
8FO
表記:(2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid
組成式:C18 H16 F4 O2
SMILES:CC[CH](C(O)=O)c1ccc(c2ccc(C)c(F)c2)c(c1)C(F)(F)F
InChi:InChI=1S/C18H16F4O2/c1-3-13(17(23)24)11-6-7-14(15(8-11)18(20,21)22)12-5-4-10(2)16(19)9-12/h4-9,13H,3H2,1-2H3,(H,23,24)/t13-/m1/s1
定義日:2022-03-08
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2~{R})-2-[4-(3-fluoranyl-4-methyl-phenyl)-3-(trifluoromethyl)phenyl]butanoic acid
8IH
8IH
表記:(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid
組成式:C17 H13 Cl2 F3 O2
SMILES:CC[CH](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
InChi:InChI=1S/C17H13Cl2F3O2/c1-2-13(16(23)24)9-3-4-14(15(7-9)17(20,21)22)10-5-11(18)8-12(19)6-10/h3-8,13H,2H2,1H3,(H,23,24)/t13-/m1/s1
定義日:2022-03-08
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid
8IT
8IT
表記:(2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid
組成式:C14 H13 F N2 O2
SMILES:CC[CH](C(O)=O)c1ccc(c(F)c1)c2cncnc2
InChi:InChI=1S/C14H13FN2O2/c1-2-11(14(18)19)9-3-4-12(13(15)5-9)10-6-16-8-17-7-10/h3-8,11H,2H2,1H3,(H,18,19)/t11-/m1/s1
定義日:2022-03-08
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:(2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid
KD3
KD3
表記:3-deoxy-beta-D-manno-oct-2-ulopyranosonic acid
組成式:C8 H14 O8
SMILES:OC(=O)C1(O)CC(O)C(O)C(O1)C(O)CO
InChi:InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8+/m1/s1
定義日:2023-02-14
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-deoxy-beta-D-manno-oct-2-ulopyranosonic acid
87K
87K
表記:henicosanoic acid
組成式:C21 H42 O2
SMILES:CCCCCCCCCCCCCCCCCCCCC(O)=O
InChi:InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
定義日:2022-03-04
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:henicosanoic acid
8DK
8DK
表記:N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide
組成式:C22 H20 N6 O4
SMILES:Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23
InChi:InChI=1S/C22H20N6O4/c1-13-3-5-16(7-14(13)2)28-21-20(25-26-28)22(30)27(11-24-21)10-19(29)23-9-15-4-6-17-18(8-15)32-12-31-17/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)
定義日:2022-03-08
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:~{N}-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide
QAU
QAU
表記:3-oxidanylbenzenesulfonamide
組成式:C6 H7 N O3 S
SMILES:N[S](=O)(=O)c1cccc(O)c1
InChi:InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4,8H,(H2,7,9,10)
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-oxidanylbenzenesulfonamide
QB0
QB0
表記:phenylsulfonylcarbamodithioic acid
組成式:C7 H7 N O2 S3
SMILES:SC(=S)N[S](=O)(=O)c1ccccc1
InChi:InChI=1S/C7H7NO2S3/c9-13(10,8-7(11)12)6-4-2-1-3-5-6/h1-5H,(H2,8,11,12)
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:phenylsulfonylcarbamodithioic acid
QB6
QB6
表記:3-azanyl-4-oxidanyl-benzenesulfonamide
組成式:C6 H8 N2 O3 S
SMILES:Nc1cc(ccc1O)[S](N)(=O)=O
InChi:InChI=1S/C6H8N2O3S/c7-5-3-4(12(8,10)11)1-2-6(5)9/h1-3,9H,7H2,(H2,8,10,11)
定義日:2022-10-17
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:3-azanyl-4-oxidanyl-benzenesulfonamide
QGL
QGL
表記:2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid
組成式:C16 H22 O4
SMILES:CCCC[CH](CC)COC(=O)c1ccccc1C(O)=O
InChi:InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m0/s1
別名:MEHP
定義日:2022-10-28
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid
QOI
QOI
表記:1,3,8-tris(oxidanyl)anthracene-9,10-dione
組成式:C14 H8 O5
SMILES:Oc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
InChi:InChI=1S/C14H8O5/c15-6-4-8-12(10(17)5-6)14(19)11-7(13(8)18)2-1-3-9(11)16/h1-5,15-17H
定義日:2022-11-10
最終更新日:2023-03-03
公開日:2023-03-08
識別子（ID）:1,3,8-tris(oxidanyl)anthracene-9,10-dione

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件を2024-07-24に公開中

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