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JCW
JCW
表記:2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide
組成式:C17 H17 F N4 O
SMILES:NC(=O)c1ccnc(c1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
InChi:InChI=1S/C17H17FN4O/c18-16-13(15-6-9(17(19)23)3-4-20-15)5-10(8-21-16)12-7-11-1-2-14(12)22-11/h3-6,8,11-12,14,22H,1-2,7H2,(H2,19,23)/t11-,12+,14+/m0/s1
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide
JCZ
JCZ
表記:3-(1~{H}-indol-6-yl)-1~{H}-pyrazol-5-amine
組成式:C11 H10 N4
SMILES:Nc1[nH]nc(c1)c2ccc3cc[nH]c3c2
InChi:InChI=1S/C11H10N4/c12-11-6-10(14-15-11)8-2-1-7-3-4-13-9(7)5-8/h1-6,13H,(H3,12,14,15)
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:3-(1~{H}-indol-6-yl)-1~{H}-pyrazol-5-amine
JD2
JD2
表記:5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C18 H14 N6
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N
InChi:InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)13-5-4-12-6-8-24(16(12)9-13)11-14-3-1-2-7-21-14/h1-9H,11H2,(H3,20,22,23)
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JDH
JDH
表記:5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C25 H27 N7
SMILES:CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
InChi:InChI=1S/C25H27N7/c1-30-10-12-31(13-11-30)16-18-2-4-19(5-3-18)17-32-9-8-20-6-7-21(14-23(20)32)24-22(15-26)25(27)29-28-24/h2-9,14H,10-13,16-17H2,1H3,(H3,27,28,29)
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JEQ
JEQ
表記:5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C25 H26 N6
SMILES:Nc1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N
InChi:InChI=1S/C25H26N6/c26-14-22-24(28-29-25(22)27)21-9-8-20-10-12-31(23(20)13-21)17-19-7-4-11-30(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-10,12-13,19H,4,7,11,15-17H2,(H3,27,28,29)/t19-/m1/s1
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JFH
JFH
表記:3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
組成式:C23 H25 N5
SMILES:Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2
InChi:InChI=1S/C23H25N5/c24-23-14-21(25-26-23)20-8-7-19-9-12-28(22(19)13-20)16-18-5-3-17(4-6-18)15-27-10-1-2-11-27/h3-9,12-14H,1-2,10-11,15-16H2,(H3,24,25,26)
定義日:2019-02-19
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
JGH
JGH
表記:1:2 Ce-substituted Keggin
組成式:Ce H2 O78 P2 W22
SMILES:O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23[O]45[W]678O[W]9%10O[W]1%11%12O[W]4%13(O6)O[W]%14%15(O%11)O[W]%16%17%18O[W]5(O7)(O%13)O[W]%19%20(O[W]%21(O9)(O8)O[W]%22(O%19)(O[W](O%14)(O%16)(O[Ce]%23%24%25(O%10)(O[W]%26%27O[W]%28%29(O[PH]%30%31[O]%32%33[W]%34%35(O%26)O[W]%36%37(O%27)O[W]%38%39%40O[W]%32%41(O%34)O[W]%33(O%28)(O%35)O[W]%42%43(O%29)O[W]%44(O%41)(O%38)O[W](O%42)(O[W](O%36)(O%39)(O%23)[O]%30%37%40)(O%24)[O]%31%43%44)O%25)(O%12)O%22)[O]2%15%17)[O]3%20%21)O%18
InChi:InChI=1S/Ce.2HO4P.22H2O.48O.22W/c
定義日:2019-02-21
最終更新日:2020-03-13
公開日:2020-03-18
JGK
JGK
表記:~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
組成式:C25 H23 N3 O5
SMILES:CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4N)C(C)=O
InChi:InChI=1S/C25H23N3O5/c1-4-31-21-8-7-16(14(2)29)13-20(21)17-10-18(23-15(3)33-28-24(23)26)12-19(11-17)27-25(30)22-6-5-9-32-22/h5-13H,4H2,1-3H3,(H2,26,28)(H,27,30)
定義日:2019-02-22
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
JH8
JH8
表記:2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide
組成式:C22 H20 N4 O
SMILES:CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccccc34
InChi:InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3
定義日:2019-02-25
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide
JHK
JHK
表記:~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide
組成式:C21 H19 N5 O
SMILES:CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34
InChi:InChI=1S/C21H19N5O/c1-25(2)21(27)14-26-13-18(10-24-26)15-3-5-16(6-4-15)19-12-23-9-17-7-8-22-11-20(17)19/h3-13H,14H2,1-2H3
定義日:2019-02-26
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide
JHW
JHW
表記:8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one
組成式:C17 H12 N4 O S
SMILES:O=C1N(C=Nc2ccc3nc(sc3c12)c4cccnc4)C5CC5
InChi:InChI=1S/C17H12N4OS/c22-17-14-12(19-9-21(17)11-3-4-11)5-6-13-15(14)23-16(20-13)10-2-1-7-18-8-10/h1-2,5-9,11H,3-4H2
定義日:2019-02-27
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one
JJ2
JJ2
表記:1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one
組成式:C18 H19 Cl2 N3 O
SMILES:CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O
InChi:InChI=1S/C18H19Cl2N3O/c1-21(2)9-10-22-8-6-17-14(18(22)24)5-7-23(17)12-13-3-4-15(19)16(20)11-13/h3-8,11H,9-10,12H2,1-2H3
定義日:2019-02-27
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one
JJ5
JJ5
表記:1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one
組成式:C14 H10 Cl2 N2 O
SMILES:Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl
InChi:InChI=1S/C14H10Cl2N2O/c15-11-2-1-9(7-12(11)16)8-18-6-4-10-13(18)3-5-17-14(10)19/h1-2,4-7H,3,8H2
定義日:2019-02-27
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one
JJ8
JJ8
表記:1-[(3,4-dichlorophenyl)methyl]imidazole
組成式:C10 H8 Cl2 N2
SMILES:Clc1ccc(Cn2ccnc2)cc1Cl
InChi:InChI=1S/C10H8Cl2N2/c11-9-2-1-8(5-10(9)12)6-14-4-3-13-7-14/h1-5,7H,6H2
定義日:2019-02-27
最終更新日:2020-03-13
公開日:2020-03-18
識別子（ID）:1-[(3,4-dichlorophenyl)methyl]imidazole
CQC
CQC
表記:5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione
組成式:C21 H17 N3 O4
SMILES:CN1N=C(C)C(=C(O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)C1=O
InChi:InChI=1S/C21H17N3O4/c1-12-17(21(28)23(2)22-12)18(25)14-8-9-15-16(10-14)20(27)24(19(15)26)11-13-6-4-3-5-7-13/h3-10,25H,11H2,1-2H3/b18-17-
定義日:2019-05-10
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione
K8T
K8T
表記:2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide
組成式:C21 H20 N2 O3
SMILES:OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccccc3)C1=O
InChi:InChI=1S/C21H20N2O3/c24-19-7-4-14-23(21(19)26)15-20(25)22-13-12-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-11,14,24H,12-13,15H2,(H,22,25)
定義日:2019-05-03
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide
EQ9
EQ9
表記:1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one
組成式:C22 H26 N6 O3
SMILES:Cc1onc(n1)c2ccc(OCCCCCN3CCN(C3=O)c4ccnc(N)c4)cc2
InChi:InChI=1S/C22H26N6O3/c1-16-25-21(26-31-16)17-5-7-19(8-6-17)30-14-4-2-3-11-27-12-13-28(22(27)29)18-9-10-24-20(23)15-18/h5-10,15H,2-4,11-14H2,1H3,(H2,23,24)
定義日:2020-01-20
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one
H6W
H6W
表記:~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
組成式:C18 H21 N5 O2
SMILES:CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1
InChi:InChI=1S/C18H21N5O2/c1-22(2)8-3-7-19-17-6-9-23-18(21-17)14(11-20-23)13-4-5-15-16(10-13)25-12-24-15/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,19,21)
定義日:2018-11-19
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
H72
H72
表記:4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
組成式:C19 H16 N6 O
SMILES:NC(=O)c1ccc(cc1)c2cnn3ccc(NCc4cccnc4)nc23
InChi:InChI=1S/C19H16N6O/c20-18(26)15-5-3-14(4-6-15)16-12-23-25-9-7-17(24-19(16)25)22-11-13-2-1-8-21-10-13/h1-10,12H,11H2,(H2,20,26)(H,22,24)
定義日:2018-11-19
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
LJ8
LJ8
表記:(2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic acid
組成式:C18 H28 N O5 P
SMILES:C[CH](CCc1ccccc1)CC[P](O)(=O)C[CH](CCC(N)=O)C(O)=O
InChi:InChI=1S/C18H28NO5P/c1-14(7-8-15-5-3-2-4-6-15)11-12-25(23,24)13-16(18(21)22)9-10-17(19)20/h2-6,14,16H,7-13H2,1H3,(H2,19,20)(H,21,22)(H,23,24)/t14-,16+/m0/s1
定義日:2019-08-19
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:(2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic acid
LMH
LMH
表記:glucosyl-dolichol phosphate
組成式:C31 H55 O9 P
SMILES:C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15-,25-17-/t26-,27+,28+,29-,30+,31-/m0/s1
定義日:2019-08-25
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate
QMG
QMG
表記:3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide
組成式:C20 H19 N3 O2
SMILES:C1C(C1)NC(c4ccc(C)c(c2cc(C(C)=O)n3c2nccc3)c4)=O
InChi:InChI=1S/C20H19N3O2/c1-12-4-5-14(20(25)22-15-6-7-15)10-16(12)17-11-18(13(2)24)23-9-3-8-21-19(17)23/h3-5,8-11,15H,6-7H2,1-2H3,(H,22,25)
定義日:2019-11-20
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide
QYA
QYA
表記:2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide
組成式:C12 H12 N4 O5 S
SMILES:C1=CC(NC(N1CC(Nc2ccc(cc2)S(N)(=O)=O)=O)=O)=O
InChi:InChI=1S/C12H12N4O5S/c13-22(20,21)9-3-1-8(2-4-9)14-11(18)7-16-6-5-10(17)15-12(16)19/h1-6H,7H2,(H,14,18)(H2,13,20,21)(H,15,17,19)
定義日:2020-01-15
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide
OBW
OBW
表記:2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
組成式:C16 H10 N2 O2 S3
SMILES:OC(=O)CSc1ncnc2cc(sc12)c3sc4ccccc4c3
InChi:InChI=1S/C16H10N2O2S3/c19-14(20)7-21-16-15-10(17-8-18-16)6-13(23-15)12-5-9-3-1-2-4-11(9)22-12/h1-6,8H,7H2,(H,19,20)
定義日:2020-02-27
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:2-[6-(1-benzothiophen-2-yl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
OD2
OD2
表記:2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
組成式:C15 H12 N2 O2 S3
SMILES:CSc1ccc(cc1)c2sc3c(SCC(O)=O)ncnc3c2
InChi:InChI=1S/C15H12N2O2S3/c1-20-10-4-2-9(3-5-10)12-6-11-14(22-12)15(17-8-16-11)21-7-13(18)19/h2-6,8H,7H2,1H3,(H,18,19)
定義日:2020-02-27
最終更新日:2020-03-06
公開日:2020-03-11
識別子（ID）:2-[6-(4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid

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