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9NY
9NY
表記:Hexacosanoyl-CoA
組成式:C47 H86 N7 O17 P3 S
SMILES:CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/t36-,40-,41-,42+,46-/m1/s1
別名:C26:0 Coenzyme A
定義日:2023-04-14
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] hexacosanethioate
UDI
UDI
表記:butane-1,4-dithiol
組成式:C4 H10 S2
SMILES:SCCCCS
InChi:InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2
別名:1,2-dithiane 1-oxide (reacted)
定義日:2023-02-01
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:butane-1,4-dithiol
I5L
I5L
表記:(2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal
組成式:C18 H14 O3
SMILES:CC(C=O)=CC=Cc1cccc2c1oc3ccc(O)cc23
InChi:InChI=1S/C18H14O3/c1-12(11-19)4-2-5-13-6-3-7-15-16-10-14(20)8-9-17(16)21-18(13)15/h2-11,20H,1H3/b5-2-,12-4-
定義日:2022-06-10
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(2~{Z},4~{Z})-2-methyl-5-(8-oxidanyldibenzofuran-4-yl)penta-2,4-dienal
L4F
L4F
表記:2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
組成式:C41 H49 N7 O6 S
SMILES:NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
InChi:InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1
定義日:2022-11-10
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
KHR
KHR
表記:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
組成式:C21 H20 F N5 O4 S
SMILES:COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
InChi:InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3
定義日:2023-08-14
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
KI7
KI7
表記:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
組成式:C22 H20 F2 N4 O7 S2
SMILES:COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3
定義日:2023-08-14
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
KIH
KIH
表記:3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
組成式:C23 H23 F N4 O5 S
SMILES:COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3
定義日:2023-08-14
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
I2G
I2G
表記:(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid
組成式:C12 H20 O2
SMILES:CCCC[CH](C)C=C(C)C=CC(O)=O
InChi:InChI=1S/C12H20O2/c1-4-5-6-10(2)9-11(3)7-8-12(13)14/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+,11-9+/t10-/m0/s1
定義日:2022-05-31
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid
N7C
N7C
表記:~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
組成式:C11 H11 N3 O
SMILES:Cn1cnc2c(NC(=O)C=C)cccc12
InChi:InChI=1S/C11H11N3O/c1-3-10(15)13-8-5-4-6-9-11(8)12-7-14(9)2/h3-7H,1H2,2H3,(H,13,15)
定義日:2023-01-11
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
N86
N86
表記:~{N}-quinolin-7-ylprop-2-enamide
組成式:C12 H10 N2 O
SMILES:C=CC(=O)Nc1ccc2cccnc2c1
InChi:InChI=1S/C12H10N2O/c1-2-12(15)14-10-6-5-9-4-3-7-13-11(9)8-10/h2-8H,1H2,(H,14,15)
定義日:2023-01-11
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:~{N}-quinolin-7-ylprop-2-enamide
N8O
N8O
表記:~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
組成式:C12 H15 N5 O
SMILES:CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12
InChi:InChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18)
定義日:2023-01-11
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
N99
N99
表記:~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
組成式:C10 H9 N3 O
SMILES:C=CC(=O)Nc1cc2ccccn2n1
InChi:InChI=1S/C10H9N3O/c1-2-10(14)11-9-7-8-5-3-4-6-13(8)12-9/h2-7H,1H2,(H,11,12,14)
定義日:2023-01-11
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
N9L
N9L
表記:~{N}-(4-phenylpyridin-2-yl)prop-2-enamide
組成式:C14 H12 N2 O
SMILES:C=CC(=O)Nc1cc(ccn1)c2ccccc2
InChi:InChI=1S/C14H12N2O/c1-2-14(17)16-13-10-12(8-9-15-13)11-6-4-3-5-7-11/h2-10H,1H2,(H,15,16,17)
定義日:2023-01-11
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:~{N}-(4-phenylpyridin-2-yl)prop-2-enamide
N9R
N9R
表記:~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
組成式:C16 H14 N4 O
SMILES:Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13
InChi:InChI=1S/C16H14N4O/c1-3-16(21)19-15-8-13(17-10-18-15)12-9-20(2)14-7-5-4-6-11(12)14/h3-10H,1H2,2H3,(H,17,18,19,21)
定義日:2023-01-11
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
LWX
LWX
表記:6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
組成式:C30 H33 Br N6 O2
SMILES:CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)c4n3)c6ccccc6Br)cc2C
InChi:InChI=1S/C30H33BrN6O2/c1-20-16-22(9-10-27(20)36-13-11-35(2)12-14-36)33-30-32-18-21-17-25(24-7-3-4-8-26(24)31)29(38)37(28(21)34-30)19-23-6-5-15-39-23/h3-4,7-10,16-18,23H,5-6,11-15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1
定義日:2022-12-16
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2~{S})-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
MWF
MWF
表記:(2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
組成式:C18 H19 F2 N5 O4
SMILES:C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=O
InChi:InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12+/m1/s1
別名:Inavolisib
定義日:2022-08-08
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(2~{R})-2-[[2-[(4~{S})-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
MWU
MWU
表記:~{N}-pyridin-2-ylprop-2-enamide
組成式:C8 H8 N2 O
SMILES:C=CC(=O)Nc1ccccn1
InChi:InChI=1S/C8H8N2O/c1-2-8(11)10-7-5-3-4-6-9-7/h2-6H,1H2,(H,9,10,11)
定義日:2023-01-05
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:~{N}-pyridin-2-ylprop-2-enamide
7TG
7TG
表記:[(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate
組成式:C20 H31 N2 O6 P
SMILES:CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]4C[C]2(CC[CH]4O[P](O)(O)=O)C1
InChi:InChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1
定義日:2021-10-25
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:[(1~{S},3~{S},6~{S},7~{S},8~{R},9~{S})-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^{1,5}]dodecan-9-yl] dihydrogen phosphate
O7I
O7I
表記:(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
組成式:C22 H22 N2 O3
SMILES:O=C(O)c1ccc(cc1C1CCCC1)c1ncnc2cc(ccc21)OCC
InChi:InChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26)
定義日:2023-08-17
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
ZXN
ZXN
表記:[6-methyl-5-oxidanyl-4-[(2-phenylhydrazinyl)methyl]pyridin-3-yl]methyl dihydrogen phosphate
組成式:C14 H16 N3 O5 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=NNc2ccccc2)c1O
InChi:InChI=1S/C14H16N3O5P/c1-10-14(18)13(8-16-17-12-5-3-2-4-6-12)11(7-15-10)9-22-23(19,20)21/h2-8,17-18H,9H2,1H3,(H2,19,20,21)/b16-8+
定義日:2023-07-10
最終更新日:2023-12-06
公開日:2023-10-25
識別子（ID）:[6-methyl-5-oxidanyl-4-[(~{E})-(phenylhydrazinylidene)methyl]pyridin-3-yl]methyl dihydrogen phosphate
VOC
VOC
表記:6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2H-indazol-3-yl)methanone
組成式:C16 H16 N4 O2
SMILES:CCc1cccc2c([nH]nc12)C(=O)N3CCc4ocnc4C3
InChi:InChI=1S/C16H16N4O2/c1-2-10-4-3-5-11-14(10)18-19-15(11)16(21)20-7-6-13-12(8-20)17-9-22-13/h3-5,9H,2,6-8H2,1H3,(H,18,19)
定義日:2023-08-02
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:6,7-dihydro-4~{H}-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2~{H}-indazol-3-yl)methanone
WNH
WNH
表記:{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
組成式:C17 H21 F3 N6 O
SMILES:FC(F)(F)c1cc(nc(n1)N1CCC1CO)c1cn(nc1)C1CCNCC1
InChi:InChI=1S/C17H21F3N6O/c18-17(19,20)15-7-14(23-16(24-15)25-6-3-13(25)10-27)11-8-22-26(9-11)12-1-4-21-5-2-12/h7-9,12-13,21,27H,1-6,10H2/t13-/m1/s1
定義日:2023-10-09
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
VOO
VOO
表記:2-[[5-fluoranyl-7-(methylamino)-1H-indol-2-yl]carbonyl]-N-(2-pyrrol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
組成式:C26 H26 F N5 O2
SMILES:CNc1cc(F)cc2cc([nH]c12)C(=O)N3CCc4ccc(cc4C3)C(=O)NCCn5cccc5
InChi:InChI=1S/C26H26FN5O2/c1-28-22-15-21(27)13-19-14-23(30-24(19)22)26(34)32-10-6-17-4-5-18(12-20(17)16-32)25(33)29-7-11-31-8-2-3-9-31/h2-5,8-9,12-15,28,30H,6-7,10-11,16H2,1H3,(H,29,33)
定義日:2023-08-02
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:2-[[5-fluoranyl-7-(methylamino)-1~{H}-indol-2-yl]carbonyl]-~{N}-(2-pyrrol-1-ylethyl)-3,4-dihydro-1~{H}-isoquinoline-7-carboxamide
UTF
UTF
表記:(9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid
組成式:C43 H58 N6 O8
SMILES:C[CH]1NC(=O)[CH](Cc2ccc(NC(=O)[CH](NC(=O)Cc3ccccc3)C4CCCCC4)cc2)NC(=O)CC5(CCCC5)CC(=O)N[CH](CCCCNC1=O)C(O)=O
InChi:InChI=1S/C43H58N6O8/c1-28-39(53)44-23-11-8-16-33(42(56)57)47-36(51)26-43(21-9-10-22-43)27-37(52)48-34(40(54)45-28)24-30-17-19-32(20-18-30)46-41(55)38(31-14-6-3-7-15-31)49-35(50)25-29-12-4-2-5-13-29/h2,4-5,12-13,17-20,28,31,33-34,38H,3,6-11,14-16,21-27H2,1H3,(H,44,53)(H,45,54)(H,46,55)(H,47,51)(H,48,52)(H,49,50)(H,56,57)/t28-,33+,34+,38+/m1/s1
定義日:2023-02-13
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:(9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid
VOZ
VOZ
表記:(6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone
組成式:C21 H21 N3 O
SMILES:O=C(N1CCCc2cnccc2C1)c3[nH]c4cc(ccc4c3)C5CC5
InChi:InChI=1S/C21H21N3O/c25-21(24-9-1-2-17-12-22-8-7-18(17)13-24)20-11-16-6-5-15(14-3-4-14)10-19(16)23-20/h5-8,10-12,14,23H,1-4,9,13H2
定義日:2023-08-02
最終更新日:2023-12-01
公開日:2023-12-06
識別子（ID）:(6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone

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件を2024-07-10に公開中

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