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VHT
VHT
表記:methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
組成式:C19 H16 F2 N4 O5
SMILES:COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncccc13
InChi:InChI=1S/C19H16F2N4O5/c1-30-14(26)9-23-16-12-3-2-6-22-17(12)25(29)19(28)15(16)18(27)24-8-10-4-5-11(20)7-13(10)21/h2-7,23,29H,8-9H2,1H3,(H,24,27)
定義日:2016-12-09
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
1VQ
1VQ
表記:2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate
組成式:C6 H10 N4 O5 S
SMILES:[O-][N+](=O)c1cnc(n1CCOS(=O)(=O)N)C
InChi:InChI=1S/C6H10N4O5S/c1-5-8-4-6(10(11)12)9(5)2-3-15-16(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14)
定義日:2013-06-21
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate
9YG
9YG
表記:1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C18 H20 N6
SMILES:c1(ncnc2c1c(nn2C(C)(C)C)Cc4c3c(cccc3)nc4)N
InChi:InChI=1S/C18H20N6/c1-18(2,3)24-17-15(16(19)21-10-22-17)14(23-24)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,20H,8H2,1-3H3,(H2,19,21,22)
定義日:2017-06-26
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
9YJ
9YJ
表記:1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C15 H16 Cl N5 S
SMILES:c1(N)ncnc2c1c(nn2C(C)(C)C)Sc3cc(Cl)ccc3
InChi:InChI=1S/C15H16ClN5S/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
定義日:2017-06-26
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
9ZM
9ZM
表記:methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
組成式:C31 H26 Cl F N10 O4
SMILES:n6cn(c1c(cc(Cl)cc1)[C@H]=[C@H]C(NC4c2nc(cn2)c3c(cc(cc3)NC(OC)=O)NC(CCc5nc(C4)ccc5F)=O)=O)nn6
InChi:InChI=1S/C31H26ClFN10O4/c1-47-31(46)37-20-4-6-21-24(13-20)38-29(45)11-8-23-22(33)7-5-19(36-23)14-25(30-34-15-26(21)40-30)39-28(44)10-2-17-12-18(32)3-9-27(17)43-16-35-41-42-43/h2-7,9-10,12-13,15-16,25H,8,11,14H2,1H3,(H,34,40)(H,37,46)(H,38,45)(H,39,44)/b10-2+/t25-/m0/s1
定義日:2017-06-29
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
9ZV
9ZV
表記:3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
組成式:C20 H16 N4 O3
SMILES:C(c1ccccc1)C3=NN4C(CCC(=O)O)=Nc2ccccc2C4=NC3=O
InChi:InChI=1S/C20H16N4O3/c25-18(26)11-10-17-21-15-9-5-4-8-14(15)19-22-20(27)16(23-24(17)19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,25,26)
定義日:2017-06-30
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
6YA
6YA
表記:3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one
組成式:C21 H20 Cl F3 N4 O3 S
SMILES:C[S](=O)(=O)CCCn1c(CN2C(=O)N(CC(F)(F)F)c3ccncc23)cc4cc(Cl)ccc14
InChi:InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
定義日:2016-07-22
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:3-[[5-chloranyl-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-[2,2,2-tris(fluoranyl)ethyl]imidazo[4,5-c]pyridin-2-one
73Z
73Z
表記:2-[(4-oxidanylidenecyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
組成式:C24 H29 N3 O3
SMILES:Cc1cn(c2CC(C)(C)CC(=O)c12)c3ccc(C(N)=O)c(NC4CCC(=O)CC4)c3
InChi:InChI=1S/C24H29N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,26H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)
定義日:2016-08-22
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:2-[(4-oxidanylidenecyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
A0S
A0S
表記:(5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
組成式:C21 H16 Br F N2 O3
SMILES:c14c(C(N(CC(=O)N1)C(c2ccc(Br)o2)=O)c3ccc(cc3)F)cc(cc4)C
InChi:InChI=1S/C21H16BrFN2O3/c1-12-2-7-16-15(10-12)20(13-3-5-14(23)6-4-13)25(11-19(26)24-16)21(27)17-8-9-18(22)28-17/h2-10,20H,11H2,1H3,(H,24,26)/t20-/m1/s1
定義日:2017-07-05
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:(5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
A4M
A4M
表記:[3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
組成式:C26 H38 N10 O
SMILES:c21c(nc(nc1n(cn2)C6CN(C(c5cc(CN4CCN(C3CCCCCC3)CC4)n(C)n5)=O)C6)C)N
InChi:InChI=1S/C26H38N10O/c1-18-29-24(27)23-25(30-18)36(17-28-23)21-15-35(16-21)26(37)22-13-20(32(2)31-22)14-33-9-11-34(12-10-33)19-7-5-3-4-6-8-19/h13,17,19,21H,3-12,14-16H2,1-2H3,(H2,27,29,30)
定義日:2017-07-06
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:[3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
7LL
7LL
表記:2-hydroxy-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide
組成式:C18 H14 N2 O3
SMILES:c3(C(=O)NN=[C@H]c1c(O)ccc2c1cccc2)ccccc3O
InChi:InChI=1S/C18H14N2O3/c21-16-8-4-3-7-14(16)18(23)20-19-11-15-13-6-2-1-5-12(13)9-10-17(15)22/h1-11,21-22H,(H,20,23)/b19-11-
定義日:2016-11-11
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:2-hydroxy-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide
9GY
9GY
表記:3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide
組成式:C24 H23 N3 O4
SMILES:CNC(=O)c1cccc(c1)c3cc2N(CC(N(c2cc3)C(=O)C)C)C(=O)c4ccco4
InChi:InChI=1S/C24H23N3O4/c1-15-14-26(24(30)22-8-5-11-31-22)21-13-18(9-10-20(21)27(15)16(2)28)17-6-4-7-19(12-17)23(29)25-3/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1
定義日:2017-05-10
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide
6RX
6RX
表記:(5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione
組成式:C18 H17 N3 O4
SMILES:CCN1C(=O)NC(=O)C2=C1NC3=C([CH]2c4ccc(C)cc4)C(=O)OC3
InChi:InChI=1S/C18H17N3O4/c1-3-21-15-14(16(22)20-18(21)24)12(10-6-4-9(2)5-7-10)13-11(19-15)8-25-17(13)23/h4-7,12,19H,3,8H2,1-2H3,(H,20,22,24)/t12-/m1/s1
定義日:2016-06-09
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:(5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione
8H0
8H0
表記:N-(1H-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine
組成式:C23 H26 N6 O
SMILES:CCCc1cc(OC2CCNCC2)c3nc(Nc4ccc5cn[nH]c5c4)ncc3c1
InChi:InChI=1S/C23H26N6O/c1-2-3-15-10-17-13-25-23(27-18-5-4-16-14-26-29-20(16)12-18)28-22(17)21(11-15)30-19-6-8-24-9-7-19/h4-5,10-14,19,24H,2-3,6-9H2,1H3,(H,26,29)(H,25,27,28)
定義日:2017-07-06
最終更新日:2017-07-28
公開日:2017-08-02
識別子（ID）:~{N}-(1~{H}-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine
MJM
MJM
表記:(4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one
組成式:C22 H21 N O2
SMILES:CC1=C(C(=O)[CH]2CCCCC2=N1)c3ccc(Oc4ccccc4)cc3
InChi:InChI=1S/C22H21NO2/c1-15-21(22(24)19-9-5-6-10-20(19)23-15)16-11-13-18(14-12-16)25-17-7-3-2-4-8-17/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1
定義日:2016-01-14
最終更新日:2017-07-24
公開日:2017-06-14
識別子（ID）:2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydro-4~{a}~{H}-quinolin-4-one
RU2
RU2
表記:pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium
組成式:C H10 O6 Ru
SMILES:[OH2+][Ru]([OH2+])([OH2+])([OH2+])([OH2+])C#[O+]
InChi:InChI=1S/CO.5H2O.Ru/c1-2
定義日:2017-06-27
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:pentakis(oxidaniumyl)-(oxidaniumylidynemethyl)ruthenium
8CP
8CP
表記:2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine
組成式:C9 H17 N4 O12 P3
SMILES:N1(C=CC(=NC1=O)N)C2OC(C(C2)O)COP(=O)(O)OP(O)(NP(=O)(O)O)=O
InChi:InChI=1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-28(21,22)25-27(19,20)12-26(16,17)18/h1-2,5-6,8,14H,3-4H2,(H,21,22)(H2,10,11,15)(H4,12,16,17,18,19,20)/t5-,6+,8+/m0/s1
定義日:2017-01-19
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine
7AL
7AL
表記:Chlorolissoclimide
組成式:C20 H30 Cl N O4
SMILES:OC(CC2C1(C(C(C)(C)CC(C1)Cl)CC(O)C2=C)C)C3CC(NC3=O)=O
InChi:InChI=1S/C20H30ClNO4/c1-10-13(6-15(24)12-5-17(25)22-18(12)26)20(4)9-11(21)8-19(2,3)16(20)7-14(10)23/h11-16,23-24H,1,5-9H2,2-4H3,(H,22,25,26)/t11-,12+,13-,14-,15-,16-,20+/m0/s1
定義日:2016-09-23
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:(3R)-3-{(1S)-2-[(1R,3S,4aS,7S,8aS)-7-chloro-3-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]-1-hydroxyethyl}pyrrolidine-2,5-dione
9Q8
9Q8
表記:tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium
組成式:C3 H3 O6 Ru
SMILES:O[Ru](O)(O)(C#[O+])(C#[O+])C#[O+]
InChi:InChI=1S/3CO.3H2O.Ru/c3*1-2
定義日:2017-06-26
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:tris(oxidaniumylidynemethyl)-tris(oxidanyl)ruthenium
6TH
6TH
表記:(2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
組成式:C22 H32 Cl N3 O3
SMILES:N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO
InChi:InChI=1S/C22H32ClN3O3/c23-18-9-8-16(14-27)17(12-18)13-25-21(28)20-7-4-10-26(20)22(29)19(24)11-15-5-2-1-3-6-15/h8-9,12,15,19-20,27H,1-7,10-11,13-14,24H2,(H,25,28)/t19-,20+/m1/s1
定義日:2016-06-21
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:(2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
6XZ
6XZ
表記:4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one
組成式:C21 H22 N2 O5
SMILES:COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34
InChi:InChI=1S/C21H22N2O5/c1-27-16-4-2-15(3-5-16)23-10-8-22(9-11-23)13-14-12-19(25)28-21-17(14)6-7-18(24)20(21)26/h2-7,12,24,26H,8-11,13H2,1H3
定義日:2016-07-22
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one
6Y0
6Y0
表記:4-butyl-7,8-bis(oxidanyl)chromen-2-one
組成式:C13 H14 O4
SMILES:CCCCC1=CC(=O)Oc2c(O)c(O)ccc12
InChi:InChI=1S/C13H14O4/c1-2-3-4-8-7-11(15)17-13-9(8)5-6-10(14)12(13)16/h5-7,14,16H,2-4H2,1H3
定義日:2016-07-22
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:4-butyl-7,8-bis(oxidanyl)chromen-2-one
71U
71U
表記:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide
組成式:C22 H33 Cl N4 O2
SMILES:NCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)CC3CCCCC3
InChi:InChI=1S/C22H33ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h8-9,12,15,19-20H,1-7,10-11,13-14,24-25H2,(H,26,28)/t19-,20+/m1/s1
定義日:2016-08-13
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidine-2-carboxamide
7L7
7L7
表記:methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate
組成式:C13 H9 F N2 O3 S
SMILES:COC(=O)C(C#N)=C1SCC(=O)N1c2ccccc2F
InChi:InChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8-
定義日:2016-11-18
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate
7LH
7LH
表記:(1R,3R,4S,5R)-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid
組成式:C16 H20 O9
SMILES:O[CH]1C[C](O)(C[CH](OC(=O)CCc2ccc(O)c(O)c2)[CH]1O)C(O)=O
InChi:InChI=1S/C16H20O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1,3,5,11-12,14,17-19,21,24H,2,4,6-7H2,(H,22,23)/t11-,12-,14+,16-/m1/s1
定義日:2016-11-24
最終更新日:2017-07-21
公開日:2017-07-26
識別子（ID）:(1~{R},3~{R},4~{S},5~{R})-3-[3-[3,4-bis(oxidanyl)phenyl]propanoyloxy]-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid

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件を2024-07-31に公開中

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