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EIW
EIW
表記:(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid
組成式:C102 H186 N2 O44 P2
SMILES:CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH](CO[CH]2O[CH](CO[C]3(C[CH](O[CH]4O[CH]([CH](O)CO)[CH](O)[CH](O[CH]5O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]5O)[CH]4O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O[P](O)(O)=O)[CH](OC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCC)O[CH](O[P](O)(O)=O)[CH]1NC(=O)C[CH](O)CCCCCC
InChi:InChI=1S/C102H186N2O44P2/c1-7-13-19-25-29-32-35-39-44-50-66(109)56-79(117)141-94-81(103-75(113)55-65(108)49-43-24-18-12-6)98(148-150(131,132)133)139-73(84(94)120)63-134-97-82(104-76(114)57-67(136-77(115)53-47-38-23-17-11-5)51-45-40-36-33-30-26-20-14-8-2)95(142-80(118)58-68(52-46-41-37-34-31-27-21-15-9-3)137-78(116)54-48-42-28-22-16-10-4)93(147-149(128,129)130)74(140-97)64-135-102(101(126)127)59-72(83(119)92(146-102)71(112)62-107)138-100-89(125)96(88(124)91(144-100)70(111)61-106)145-99-87(123)85(121)86(122)90(143-99)69(110)60-105/h65-74,81-100,105-112,119-125H,7-64H2,1-6H3,(H,103,113)(H,104,114)(H,126,127)(H2,128,129,130)(H2,131,132,133)/t65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,81+,82-,83-,84-,85+,86+,87+,88-,89+,90-,91-,92-,93-,94+,95-,96+,97-,98-,99-,100-,102-/m1/s1
定義日:2022-01-07
最終更新日:2022-08-22
公開日:2022-08-24
識別子（ID）:(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid
EJG
EJG
表記:tert-butyl N-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate
組成式:C24 H26 N2 O3 S
SMILES:CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)c3ccccc3
InChi:InChI=1S/C24H26N2O3S/c1-24(2,3)29-23(28)26-22-19(16-20(30-22)18-12-8-5-9-13-18)21(27)25-15-14-17-10-6-4-7-11-17/h4-13,16H,14-15H2,1-3H3,(H,25,27)(H,26,28)
別名:(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid
定義日:2022-01-10
最終更新日:2022-08-22
公開日:2022-08-24
識別子（ID）:~{tert}-butyl ~{N}-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate
I7O
I7O
表記:2-indol-1-ylethanoic acid
組成式:C10 H9 N O2
SMILES:OC(=O)Cn1ccc2ccccc12
InChi:InChI=1S/C10H9NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-6H,7H2,(H,12,13)
定義日:2022-02-17
最終更新日:2022-08-22
公開日:2022-06-29
識別子（ID）:2-indol-1-ylethanoic acid
I7W
I7W
表記:6-fluoranylnaphthalene-2-carboxylic acid
組成式:C11 H7 F O2
SMILES:OC(=O)c1ccc2cc(F)ccc2c1
InChi:InChI=1S/C11H7FO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6H,(H,13,14)
定義日:2022-02-17
最終更新日:2022-08-22
公開日:2022-06-29
識別子（ID）:6-fluoranylnaphthalene-2-carboxylic acid
I7Z
I7Z
表記:2-azanyl-4-chloranyl-benzenecarbonitrile
組成式:C7 H5 Cl N2
SMILES:Nc1cc(Cl)ccc1C#N
InChi:InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
定義日:2022-02-17
最終更新日:2022-08-22
公開日:2022-06-29
識別子（ID）:2-azanyl-4-chloranyl-benzenecarbonitrile
I88
I88
表記:methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
組成式:C23 H37 N3 O7
SMILES:COC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](O)[CH](N)CCCCO
InChi:InChI=1S/C23H37N3O7/c1-14(2)12-18(25-22(31)20(29)17(24)6-4-5-11-27)21(30)26-19(23(32)33-3)13-15-7-9-16(28)10-8-15/h7-10,14,17-20,27-29H,4-6,11-13,24H2,1-3H3,(H,25,31)(H,26,30)/t17-,18+,19+,20+/m1/s1
定義日:2022-02-17
最終更新日:2022-08-22
公開日:2022-07-27
識別子（ID）:methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S},3~{R})-3-azanyl-2,7-bis(oxidanyl)heptanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
I8N
I8N
表記:6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
組成式:C19 H21 N O3 S
SMILES:COc1cc(CCc2sc3cc(C)ccc3n2)cc(OC)c1OC
InChi:InChI=1S/C19H21NO3S/c1-12-5-7-14-17(9-12)24-18(20-14)8-6-13-10-15(21-2)19(23-4)16(11-13)22-3/h5,7,9-11H,6,8H2,1-4H3
定義日:2022-02-24
最終更新日:2022-08-22
公開日:2022-03-30
識別子（ID）:6-methyl-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
I8R
I8R
表記:2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol
組成式:C19 H21 N O5 S
SMILES:COc1ccc(CCc2sc3c(OC)c(OC)c(OC)cc3n2)cc1O
InChi:InChI=1S/C19H21NO5S/c1-22-14-7-5-11(9-13(14)21)6-8-16-20-12-10-15(23-2)17(24-3)18(25-4)19(12)26-16/h5,7,9-10,21H,6,8H2,1-4H3
定義日:2022-02-24
最終更新日:2022-08-22
公開日:2022-03-30
識別子（ID）:2-methoxy-5-[2-(5,6,7-trimethoxy-1,3-benzothiazol-2-yl)ethyl]phenol
I9O
I9O
表記:5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
組成式:C14 H14 F3 N3
SMILES:FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1
InChi:InChI=1S/C14H14F3N3/c15-14(16,17)11-3-1-2-10(6-11)7-20-5-4-12-13(8-20)19-9-18-12/h1-3,6,9H,4-5,7-8H2,(H,18,19)
定義日:2022-03-03
最終更新日:2022-08-22
公開日:2022-05-25
識別子（ID）:5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
I9X
I9X
表記:alpha-D-ribose-1,2-cyclic-phosphate-5-phosphate
組成式:C5 H10 O10 P2
SMILES:O[CH]1[CH](CO[P](O)(O)=O)O[CH]2O[P](O)(=O)O[CH]12
InChi:InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/t2-,3-,4-,5-/m1/s1
別名:[(3aR,5R,6R,6aR)-2,6-bis(oxidanyl)-2-oxidanylidene-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate
定義日:2022-03-03
最終更新日:2022-08-22
公開日:2022-05-25
識別子（ID）:[(3~{a}~{R},5~{R},6~{R},6~{a}~{R})-2,6-bis(oxidanyl)-2-oxidanylidene-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3,2]dioxaphosphol-5-yl]methyl dihydrogen phosphate
IAF
IAF
表記:2-(5-bromanyl-7-fluoranyl-2-methyl-1H-indol-3-yl)ethanamine
組成式:C11 H12 Br F N2
SMILES:Cc1[nH]c2c(F)cc(Br)cc2c1CCN
InChi:InChI=1S/C11H12BrFN2/c1-6-8(2-3-14)9-4-7(12)5-10(13)11(9)15-6/h4-5,15H,2-3,14H2,1H3
定義日:2022-03-03
最終更新日:2022-08-22
公開日:2022-05-25
識別子（ID）:2-(5-bromanyl-7-fluoranyl-2-methyl-1~{H}-indol-3-yl)ethanamine
IB5
IB5
表記:~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
組成式:C18 H24 N4 O3 S
SMILES:CC(C)(C)c1[nH]nc(NC(=O)c2ccc(cc2)[S](=O)(=O)N3CCCC3)c1
InChi:InChI=1S/C18H24N4O3S/c1-18(2,3)15-12-16(21-20-15)19-17(23)13-6-8-14(9-7-13)26(24,25)22-10-4-5-11-22/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,20,21,23)
定義日:2022-03-08
最終更新日:2022-08-22
公開日:2022-04-06
識別子（ID）:~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide
IC5
IC5
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
組成式:C11 H18 N5 O11 P2
SMILES:Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
InChi:InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
定義日:2022-03-09
最終更新日:2022-08-22
公開日:2022-05-11
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
ID0
ID0
表記:N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
組成式:C9 H13 N3 O
SMILES:CNC(=O)c1n[nH]c2CCCCc12
InChi:InChI=1S/C9H13N3O/c1-10-9(13)8-6-4-2-3-5-7(6)11-12-8/h2-5H2,1H3,(H,10,13)(H,11,12)
定義日:2022-03-10
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:~{N}-methyl-4,5,6,7-tetrahydro-1~{H}-indazole-3-carboxamide
IDW
IDW
表記:~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
組成式:C20 H20 N8 O S
SMILES:Cc1cc(Nc2sccn2)nc(n1)N3CCC[CH]3c4onc(c4)c5nccnc5C
InChi:InChI=1S/C20H20N8OS/c1-12-10-17(26-20-23-7-9-30-20)25-19(24-12)28-8-3-4-15(28)16-11-14(27-29-16)18-13(2)21-5-6-22-18/h5-7,9-11,15H,3-4,8H2,1-2H3,(H,23,24,25,26)/t15-/m0/s1
定義日:2022-03-11
最終更新日:2022-08-22
公開日:2022-08-17
識別子（ID）:~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
IF3
IF3
表記:~{N}2,~{N}6,9-trimethylpurine-2,6-diamine
組成式:C8 H12 N6
SMILES:CNc1nc(NC)c2ncn(C)c2n1
InChi:InChI=1S/C8H12N6/c1-9-6-5-7(14(3)4-11-5)13-8(10-2)12-6/h4H,1-3H3,(H2,9,10,12,13)
定義日:2022-03-16
最終更新日:2022-08-22
公開日:2022-03-23
識別子（ID）:~{N}2,~{N}6,9-trimethylpurine-2,6-diamine
IGJ
IGJ
表記:9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
組成式:C20 H20 F N7 O
SMILES:CN1C(=O)N([CH]2CNC[CH]2F)c3nc(Nc4cc5cccnc5cc4C)ncc13
InChi:InChI=1S/C20H20FN7O/c1-11-6-15-12(4-3-5-23-15)7-14(11)25-19-24-10-17-18(26-19)28(20(29)27(17)2)16-9-22-8-13(16)21/h3-7,10,13,16,22H,8-9H2,1-2H3,(H,24,25,26)/t13-,16-/m1/s1
定義日:2022-03-18
最終更新日:2022-08-22
公開日:2022-07-13
識別子（ID）:9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
IGT
IGT
表記:5-azanyl-3,6-dimethyl-1H-pyrimidine-2,4-dione
組成式:C6 H9 N3 O2
SMILES:CN1C(=O)NC(=C(N)C1=O)C
InChi:InChI=1S/C6H9N3O2/c1-3-4(7)5(10)9(2)6(11)8-3/h7H2,1-2H3,(H,8,11)
定義日:2022-03-21
最終更新日:2022-08-22
公開日:2022-03-30
識別子（ID）:5-azanyl-3,6-dimethyl-1~{H}-pyrimidine-2,4-dione
IGX
IGX
表記:6-methoxy-1H-pyrimidine-2,4-dione
組成式:C5 H6 N2 O3
SMILES:COC1=CC(=O)NC(=O)N1
InChi:InChI=1S/C5H6N2O3/c1-10-4-2-3(8)6-5(9)7-4/h2H,1H3,(H2,6,7,8,9)
定義日:2022-03-21
最終更新日:2022-08-22
公開日:2022-04-06
識別子（ID）:6-methoxy-1~{H}-pyrimidine-2,4-dione
IHF
IHF
表記:5-azanyl-6-ethyl-1H-pyrimidine-2,4-dione
組成式:C6 H9 N3 O2
SMILES:CCC1=C(N)C(=O)NC(=O)N1
InChi:InChI=1S/C6H9N3O2/c1-2-3-4(7)5(10)9-6(11)8-3/h2,7H2,1H3,(H2,8,9,10,11)
定義日:2022-03-21
最終更新日:2022-08-22
公開日:2022-03-30
識別子（ID）:5-azanyl-6-ethyl-1~{H}-pyrimidine-2,4-dione
IHR
IHR
表記:~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
組成式:C9 H11 N5
SMILES:Cc1[nH]nc2c(NC3CC3)ncnc12
InChi:InChI=1S/C9H11N5/c1-5-7-8(14-13-5)9(11-4-10-7)12-6-2-3-6/h4,6H,2-3H2,1H3,(H,13,14)(H,10,11,12)
定義日:2022-03-21
最終更新日:2022-08-22
公開日:2022-03-30
識別子（ID）:~{N}-cyclopropyl-3-methyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
IHW
IHW
表記:tungstate cluster
組成式:O58 W16
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[W]2O[W]345O[W]16(O[W]78O[W]9%10(O7)O[W]%11%12%13O[W]%14%15O[W]%16%17%18O[W](O8)(O%11)(O%12)O[W]%19(O6)(O%16)O[W]%20(O3)(O[W](O%14)(O%17)(O%18)O[W]%21%22(O[W]%23(O2)(O4)O[W](O%23)(O9)(O%10)O[W](O%15)(O%13)(O%21)O%22)O%20)O%19)O5
InChi:InChI=1S/20H2O.38O.16W/h20*1H2
定義日:2022-03-21
最終更新日:2022-08-22
公開日:2022-07-13
FIQ
FIQ
表記:6-cyclopropyl-3-methyl-1H-pyrimidine-2,4-dione
組成式:C8 H10 N2 O2
SMILES:CN1C(=O)NC(=CC1=O)C2CC2
InChi:InChI=1S/C8H10N2O2/c1-10-7(11)4-6(5-2-3-5)9-8(10)12/h4-5H,2-3H2,1H3,(H,9,12)
定義日:2022-01-24
最終更新日:2022-08-22
公開日:2022-03-16
識別子（ID）:6-cyclopropyl-3-methyl-1~{H}-pyrimidine-2,4-dione
FNW
FNW
表記:[1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol
組成式:C10 H6 Cl2 F3 N3 O
SMILES:OCc1cn(nn1)c2ccc(Cl)c(c2Cl)C(F)(F)F
InChi:InChI=1S/C10H6Cl2F3N3O/c11-6-1-2-7(9(12)8(6)10(13,14)15)18-3-5(4-19)16-17-18/h1-3,19H,4H2
定義日:2022-01-25
最終更新日:2022-08-22
公開日:2022-05-04
識別子（ID）:[1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol
A9I
A9I
表記:Altiratinib
組成式:C26 H21 F3 N4 O4
SMILES:Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3cc(F)c(Oc4ccnc(NC(=O)C5CC5)c4)cc3F)cc1
InChi:InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
別名:N-1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-N-1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
定義日:2021-11-25
最終更新日:2022-08-22
公開日:2022-08-03
識別子（ID）:~{N}1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

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件を2025-10-22に公開中

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