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A1AZE
A1AZE
表記:(4-{[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
組成式:C24 H25 Cl2 N5 O S
SMILES:Clc1ccc(s1)c1nc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)ncc1Cl
InChi:InChI=1S/C24H25Cl2N5OS/c25-19-15-27-24(29-22(19)20-7-8-21(26)33-20)28-17-5-3-16(4-6-17)23(32)31-13-9-18(10-14-31)30-11-1-2-12-30/h3-8,15,18H,1-2,9-14H2,(H,27,28,29)
定義日:2024-07-16
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:(4-{[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
A1D8X
A1D8X
表記:(4~{S})-4-(3-fluoranyl-2-methyl-phenyl)-1,3-oxazolidin-2-amine
組成式:C10 H11 F N2 O
SMILES:Cc1c(F)cccc1[CH]2COC(=N2)N
InChi:InChI=1S/C10H11FN2O/c1-6-7(3-2-4-8(6)11)9-5-14-10(12)13-9/h2-4,9H,5H2,1H3,(H2,12,13)/t9-/m1/s1
定義日:2024-06-07
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:(4~{S})-4-(3-fluoranyl-2-methyl-phenyl)-4,5-dihydro-1,3-oxazol-2-amine
A1IDU
A1IDU
表記:6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid
組成式:C20 H16 N2 O7 S2
SMILES:Nc1ccc2cc(cc(O)c2c1)[S](=O)(=O)Nc3ccc4cc(cc(O)c4c3)[S](O)(=O)=O
InChi:InChI=1S/C20H16N2O7S2/c21-13-3-1-11-5-15(9-19(23)17(11)7-13)30(25,26)22-14-4-2-12-6-16(31(27,28)29)10-20(24)18(12)8-14/h1-10,22-24H,21H2,(H,27,28,29)
定義日:2024-06-06
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:6-[(6-azanyl-4-oxidanyl-naphthalen-2-yl)sulfonylamino]-4-oxidanyl-naphthalene-2-sulfonic acid
A1IH3
A1IH3
表記:5-iodanyl-2-methylsulfonyl-pyrimidine
組成式:C5 H5 I N2 O2 S
SMILES:C[S](=O)(=O)c1ncc(I)cn1
InChi:InChI=1S/C5H5IN2O2S/c1-11(9,10)5-7-2-4(6)3-8-5/h2-3H,1H3
定義日:2024-07-11
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:5-iodanyl-2-methylsulfonyl-pyrimidine
A1LXN
A1LXN
表記:2-azanyl-8-methyl-1,9-dihydropurin-6-one
組成式:C6 H7 N5 O
SMILES:Cc1[nH]c2N=C(N)NC(=O)c2n1
InChi:InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)
定義日:2024-02-03
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:2-azanyl-8-methyl-1,9-dihydropurin-6-one
A1LXX
A1LXX
表記:4-[dodecyl(dimethyl)-$l^{4}-azanyl]butanoic acid
組成式:C18 H38 N O2
SMILES:CCCCCCCCCCCC[N+](C)(C)CCCC(O)=O
InChi:InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3/p+1
定義日:2024-02-06
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:dodecyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium
A3O
A3O
表記:methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
組成式:C34 H34 N6 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)NCc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:InChI=1S/C34H34N6O5/c1-21-16-25(9-10-27(21)39-33-36-15-12-28(40-33)24-8-5-14-35-20-24)38-30(42)23-7-4-6-22(17-23)19-37-31(43)26-18-34(2,32(44)45-3)13-11-29(26)41/h4-10,12,14-17,20,26H,11,13,18-19H2,1-3H3,(H,37,43)(H,38,42)(H,36,39,40)/t26-,34-/m1/s1
定義日:2023-07-17
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:methyl (1~{R},3~{R})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
CIF
CIF
表記:methyl (1R,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
組成式:C33 H32 N6 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:InChI=1S/C33H32N6O5/c1-20-16-24(9-10-26(20)38-32-35-15-12-27(39-32)22-7-5-14-34-19-22)36-29(41)21-6-4-8-23(17-21)37-30(42)25-18-33(2,31(43)44-3)13-11-28(25)40/h4-10,12,14-17,19,25H,11,13,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/t25-,33+/m0/s1
定義日:2023-07-17
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:methyl (1~{R},3~{S})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
D2I
D2I
表記:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
組成式:C20 H26 O5
SMILES:COC(=O)[C]1(CCC(=O)[CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2
InChi:InChI=1S/C20H26O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,20+/m1/s1
定義日:2023-07-17
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
D5R
D5R
表記:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
組成式:C14 H22 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
InChi:InChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m1/s1
定義日:2023-07-17
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
D7O
D7O
表記:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
組成式:C16 H22 O5
SMILES:COC(=O)[C]12C[CH](C(=C)C1)C(=O)[CH](C2)C(=O)OC(C)(C)C
InChi:InChI=1S/C16H22O5/c1-9-6-16(14(19)20-5)7-10(9)12(17)11(8-16)13(18)21-15(2,3)4/h10-11H,1,6-8H2,2-5H3/t10-,11+,16+/m1/s1
定義日:2023-07-17
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{S},5~{R})-6-methylidene-4-oxidanylidene-bicyclo[3.2.1]octane-1,3-dicarboxylate
DC6
DC6
表記:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
組成式:C14 H22 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OC(C)(C)C
InChi:InChI=1S/C14H22O5/c1-13(2,3)19-11(16)9-8-14(4,12(17)18-5)7-6-10(9)15/h9H,6-8H2,1-5H3/t9-,14+/m0/s1
定義日:2023-07-17
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
DOU
DOU
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid
組成式:C11 H18 N5 O12 P3
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
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(phosphonooxy)phosphoryl]methyl]phosphinic acid
DVI
DVI
表記:methyl (1S,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
組成式:C33 H32 N6 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:InChI=1S/C33H32N6O5/c1-20-16-24(9-10-26(20)38-32-35-15-12-27(39-32)22-7-5-14-34-19-22)36-29(41)21-6-4-8-23(17-21)37-30(42)25-18-33(2,31(43)44-3)13-11-28(25)40/h4-10,12,14-17,19,25H,11,13,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/t25-,33-/m0/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:methyl (1~{S},3~{S})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
E2A
E2A
表記:~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
組成式:
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2
InChi:InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m1/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}1-methyl ~{O}3-(phenylmethyl) (1~{S},3~{R})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
EAI
EAI
表記:~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
組成式:C17 H20 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)OCc2ccccc2
InChi:InChI=1S/C17H20O5/c1-17(16(20)21-2)9-8-14(18)13(10-17)15(19)22-11-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3/t13-,17+/m0/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}1-methyl ~{O}3-(phenylmethyl) (1~{R},3~{S})-1-methyl-4-oxidanylidene-cyclohexane-1,3-dicarboxylate
EI0
EI0
表記:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
組成式:C20 H26 O5
SMILES:CC(C)(C)OC(=O)C1CC(Cc2ccccc2)(CCC1=O)C(=O)OC
InChi:InChI=1S/C20H26O5/c1-19(2,3)25-17(22)15-13-20(18(23)24-4,11-10-16(15)21)12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3/t15-,20-/m1/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{O}3-~{tert}-butyl ~{O}1-methyl (1~{S},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
EIF
EIF
表記:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C11 H15 F N5 O7 P
SMILES:C[C]1(F)[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N
InChi:InChI=1S/C11H15FN5O7P/c1-11(12)6(18)4(2-23-25(20,21)22)24-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
F2V
F2V
表記:6-[(5~{R})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine
組成式:C20 H20 Cl F3 N6
SMILES:Cn1cnc2ncnc(N3CC[C]4(CCN(C4)c5ccc(c(Cl)c5)C(F)(F)F)C3)c12
InChi:InChI=1S/C20H20ClF3N6/c1-28-12-27-17-16(28)18(26-11-25-17)30-7-5-19(10-30)4-6-29(9-19)13-2-3-14(15(21)8-13)20(22,23)24/h2-3,8,11-12H,4-7,9-10H2,1H3/t19-/m1/s1
定義日:2023-07-18
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:6-[(5~{R})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine
I7G
I7G
表記:~{S}-(2-acetamidoethyl) (~{E})-oct-2-enethioate
組成式:C12 H21 N O2 S
SMILES:CCCCCC=CC(=O)SCCNC(C)=O
InChi:InChI=1S/C12H21NO2S/c1-3-4-5-6-7-8-12(15)16-10-9-13-11(2)14/h7-8H,3-6,9-10H2,1-2H3,(H,13,14)/b8-7+
別名:S-2-acetamidoethyl (e)-oct-2-enethioate
定義日:2023-07-26
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:~{S}-(2-acetamidoethyl) (~{E})-oct-2-enethioate
UB9
UB9
表記:2,6-dimethoxy-4-methylphenol
組成式:C9 H12 O3
SMILES:COc1cc(C)cc(OC)c1O
InChi:InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3
定義日:2023-09-01
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:2,6-dimethoxy-4-methylphenol
VCC
VCC
表記:1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
組成式:C11 H8 F3 N3 O2
SMILES:Nc1ccccc1n2ncc(C(O)=O)c2C(F)(F)F
InChi:InChI=1S/C11H8F3N3O2/c12-11(13,14)9-6(10(18)19)5-16-17(9)8-4-2-1-3-7(8)15/h1-5H,15H2,(H,18,19)
定義日:2023-09-11
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:1-(2-aminophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
VIW
VIW
表記:3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid
組成式:C18 H15 N3 O2
SMILES:Nc1cccc(c2cn(CCC(O)=O)c3ccccc23)c1C#N
InChi:InChI=1S/C18H15N3O2/c19-10-14-12(5-3-6-16(14)20)15-11-21(9-8-18(22)23)17-7-2-1-4-13(15)17/h1-7,11H,8-9,20H2,(H,22,23)
定義日:2023-09-13
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:3-[3-(3-azanyl-2-cyano-phenyl)indol-1-yl]propanoic acid
VJ7
VJ7
表記:3-(3-methylindol-1-yl)-~{N}-(4-phenoxyphenyl)sulfonyl-propanamide
組成式:C24 H22 N2 O4 S
SMILES:Cc1cn(CCC(=O)N[S](=O)(=O)c2ccc(Oc3ccccc3)cc2)c4ccccc14
InChi:InChI=1S/C24H22N2O4S/c1-18-17-26(23-10-6-5-9-22(18)23)16-15-24(27)25-31(28,29)21-13-11-20(12-14-21)30-19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3,(H,25,27)
定義日:2023-09-13
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:3-(3-methylindol-1-yl)-~{N}-(4-phenoxyphenyl)sulfonyl-propanamide
VVH
VVH
表記:5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
組成式:C32 H29 F2 N3 O5
SMILES:OCCNCc1ccc(OCc2cccc(c3ccc4OCCOc4c3)c2C(F)F)cc1OCc5cncc(c5)C#N
InChi:InChI=1S/C32H29F2N3O5/c33-32(34)31-25(2-1-3-27(31)23-5-7-28-30(13-23)40-11-10-39-28)20-41-26-6-4-24(18-36-8-9-38)29(14-26)42-19-22-12-21(15-35)16-37-17-22/h1-7,12-14,16-17,32,36,38H,8-11,18-20H2
定義日:2023-04-05
最終更新日:2024-07-19
公開日:2024-07-24
識別子（ID）:5-[[5-[[2-[bis(fluoranyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile

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件を2024-07-24に公開中

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