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TJ3
TJ3
表記:5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
組成式:C17 H15 Cl N6 O
SMILES:Cc1cc(C)n(n1)c2ncc(Cl)c(Nc3ccc4NC(=O)Cc4c3)n2
InChi:InChI=1S/C17H15ClN6O/c1-9-5-10(2)24(23-9)17-19-8-13(18)16(22-17)20-12-3-4-14-11(6-12)7-15(25)21-14/h3-6,8H,7H2,1-2H3,(H,21,25)(H,19,20,22)
定義日:2017-01-18
最終更新日:2017-09-29
公開日:2017-10-04
識別子（ID）:5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
U52
U52
表記:2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide
組成式:C24 H29 Cl N6 O3
SMILES:CNC(=O)COC1=Cc2cc(Nc3nc(ncc3Cl)N4C[CH](C)C[CH](C)C4)ccc2N(C)C1=O
InChi:InChI=1S/C24H29ClN6O3/c1-14-7-15(2)12-31(11-14)24-27-10-18(25)22(29-24)28-17-5-6-19-16(8-17)9-20(23(33)30(19)4)34-13-21(32)26-3/h5-6,8-10,14-15H,7,11-13H2,1-4H3,(H,26,32)(H,27,28,29)/t14-,15+
定義日:2017-01-18
最終更新日:2017-09-29
公開日:2017-10-04
識別子（ID）:2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide
IWW
IWW
表記:[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
組成式:C14 H12 B2 Cl2 O4
SMILES:c1(cc(c(cc1)C=Cc2ccc(cc2Cl)B(O)O)Cl)B(O)O
InChi:InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+
定義日:2016-12-07
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
XBS
XBS
表記:3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
組成式:C15 H13 B O4
SMILES:c2c(cc(C=Cc1ccc(B(O)O)cc1)cc2)C(O)=O
InChi:InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
定義日:2016-12-07
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:3-[(E)-2-(4-boronophenyl)ethenyl]benzoic acid
XLB
XLB
表記:3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
組成式:C15 H12 B Cl O4
SMILES:c2c(cc(C=Cc1c(cc(B(O)O)cc1)Cl)cc2)C(O)=O
InChi:InChI=1S/C15H12BClO4/c17-14-9-13(16(20)21)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,20-21H,(H,18,19)/b5-4+
定義日:2016-12-07
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid
XLO
XLO
表記:3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid
組成式:C15 H11 Cl O3
SMILES:c2ccc(C=Cc1c(cc(cc1)O)Cl)cc2C(O)=O
InChi:InChI=1S/C15H11ClO3/c16-14-9-13(17)7-6-11(14)5-4-10-2-1-3-12(8-10)15(18)19/h1-9,17H,(H,18,19)/b5-4+
定義日:2016-12-07
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:3-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoic acid
XOS
XOS
表記:3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
組成式:C15 H12 O3
SMILES:c1c(C(O)=O)cc(cc1)[C@H]=[C@H]c2ccc(cc2)O
InChi:InChI=1S/C15H12O3/c16-14-8-6-11(7-9-14)4-5-12-2-1-3-13(10-12)15(17)18/h1-10,16H,(H,17,18)/b5-4+
定義日:2016-12-07
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:3-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
747
747
表記:(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
組成式:C12 H9 F2 N3 O3
SMILES:Fc2cc([C@H]=C1C(=O)N(C(=N1)C=NO)C)cc(c2O)F
InChi:InChI=1S/C12H9F2N3O3/c1-17-10(5-15-20)16-9(12(17)19)4-6-2-7(13)11(18)8(14)3-6/h2-5,18,20H,1H3/b9-4-,15-5+
定義日:2016-08-22
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-2-[(E)-(hydroxyimino)methyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
7BV
7BV
表記:(4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
組成式:C17 H19 N3 O2 S2
SMILES:OC(=O)[CH]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
InChi:InChI=1S/C17H19N3O2S2/c21-17(22)13-10-23-15(19-13)16-18-12-6-5-11(9-14(12)24-16)20-7-3-1-2-4-8-20/h5-6,9,13H,1-4,7-8,10H2,(H,21,22)/t13-/m1/s1
定義日:2016-09-30
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:(4~{S})-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
7E7
7E7
表記:3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
組成式:C16 H14 N6 O
SMILES:Cn1ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3
InChi:InChI=1S/C16H14N6O/c1-11-18-19-15-9-8-14(20-22(11)15)13-10-17-21(2)16(13)23-12-6-4-3-5-7-12/h3-10H,1-2H3
定義日:2016-10-14
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
7EA
7EA
表記:6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
組成式:C14 H14 N4 O2
SMILES:COc1ccc(cc1OC)c2ccc3nnc(C)n3n2
InChi:InChI=1S/C14H14N4O2/c1-9-15-16-14-7-5-11(17-18(9)14)10-4-6-12(19-2)13(8-10)20-3/h4-8H,1-3H3
定義日:2016-10-14
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
M39
M39
表記:6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
組成式:C19 H15 F N4 O S
SMILES:O=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F)ccc4
InChi:InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)
定義日:2016-09-22
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
89O
89O
表記:(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
組成式:C21 H20 O8
SMILES:COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](O)c4cc5OCOc5cc24
InChi:InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1
定義日:2017-05-22
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:(5~{S},5~{a}~{R},8~{a}~{R},9~{R})-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5-oxidanyl-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
7P7
7P7
表記:N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide
組成式:C42 H46 N6 O11 S2
SMILES:c57c(C(c1ccc(c(c1)OC)OCC(NCCCCCCOc2c4c(ccc2)C(N(C3CCC(=O)NC3=O)C4=O)=O)=O)=CN(C5=O)C)sc(C(=N)NC6CCS(=O)(=O)CC6)c7
InChi:InChI=1S/C42H46N6O11S2/c1-47-22-28(37-27(40(47)52)21-33(60-37)38(43)45-25-14-18-61(55,56)19-15-25)24-10-12-30(32(20-24)57-2)59-23-35(50)44-16-5-3-4-6-17-58-31-9-7-8-26-36(31)42(54)48(41(26)53)29-11-13-34(49)46-39(29)51/h7-10,12,20-22,25,29H,3-6,11,13-19,23H2,1-2H3,(H2,43,45)(H,44,50)(H,46,49,51)/t29-/m0/s1
定義日:2016-11-28
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide
7UV
7UV
表記:(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
組成式:C14 H13 B2 Cl O3
SMILES:c1(BO)ccc(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O
InChi:InChI=1S/C14H13B2ClO3/c17-14-9-12(15-18)7-6-11(14)5-4-10-2-1-3-13(8-10)16(19)20/h1-9,15,18-20H/b5-4+
定義日:2016-12-06
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
7VG
7VG
表記:{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
組成式:C14 H12 B Cl O4
SMILES:c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl
InChi:InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+
定義日:2016-12-07
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
8ZJ
8ZJ
表記:4-hydroxy-N-methyl-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
組成式:C15 H13 N3 O2
SMILES:c3c(c2cc(O)n1c(c(cc1)C(NC)=O)n2)cccc3
InChi:InChI=1S/C15H13N3O2/c1-16-15(20)11-7-8-18-13(19)9-12(17-14(11)18)10-5-3-2-4-6-10/h2-9,19H,1H3,(H,16,20)
定義日:2017-03-23
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:4-hydroxy-N-methyl-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
8ZM
8ZM
表記:5-phenyltetrazolo[1,5-a]pyrimidin-7-ol
組成式:C10 H7 N5 O
SMILES:c3(c1nc2n(c(c1)O)nnn2)ccccc3
InChi:InChI=1S/C10H7N5O/c16-9-6-8(7-4-2-1-3-5-7)11-10-12-13-14-15(9)10/h1-6,16H
定義日:2017-03-23
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:5-phenyltetrazolo[1,5-a]pyrimidin-7-ol
8ZP
8ZP
表記:(1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid
組成式:C21 H21 N3 O4
SMILES:c1ccccc1c4cc(O)n2c(c(cc2)C(NC3CCCCC3C(O)=O)=O)n4
InChi:InChI=1S/C21H21N3O4/c25-18-12-17(13-6-2-1-3-7-13)22-19-15(10-11-24(18)19)20(26)23-16-9-5-4-8-14(16)21(27)28/h1-3,6-7,10-12,14,16,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t14-,16+/m1/s1
定義日:2017-03-23
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:(1R,2S)-2-[(4-hydroxy-2-phenylpyrrolo[1,2-a]pyrimidine-8-carbonyl)amino]cyclohexane-1-carboxylic acid
8ZS
8ZS
表記:4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
組成式:C17 H17 N3 O3
SMILES:c1ccccc1c2cc(O)n3ccc(c3n2)C(NC(CO)C)=O
InChi:InChI=1S/C17H17N3O3/c1-11(10-21)18-17(23)13-7-8-20-15(22)9-14(19-16(13)20)12-5-3-2-4-6-12/h2-9,11,21-22H,10H2,1H3,(H,18,23)/t11-/m0/s1
定義日:2017-03-23
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
93H
93H
表記:4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-diol
組成式:C17 H21 N O3
SMILES:COc1ccc(CCNCCc2ccc(O)c(O)c2)cc1
InChi:InChI=1S/C17H21NO3/c1-21-15-5-2-13(3-6-15)8-10-18-11-9-14-4-7-16(19)17(20)12-14/h2-7,12,18-20H,8-11H2,1H3
定義日:2017-04-13
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:4-[2-[2-(4-methoxyphenyl)ethylamino]ethyl]benzene-1,2-diol
PXH
PXH
表記:(2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid
組成式:C15 H21 N O4 S2
SMILES:CC1(C)S[CH](N[CH]1C(O)=O)[CH](C=O)[CH](O)CCc2sccc2
InChi:InChI=1S/C15H21NO4S2/c1-15(2)12(14(19)20)16-13(22-15)10(8-17)11(18)6-5-9-4-3-7-21-9/h3-4,7-8,10-13,16,18H,5-6H2,1-2H3,(H,19,20)/t10-,11-,12+,13-/m1/s1
定義日:2017-08-08
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:(2~{R},4~{S})-5,5-dimethyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-5-thiophen-2-yl-pentan-2-yl]-1,3-thiazolidine-4-carboxylic acid
9BY
9BY
表記:[2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid
組成式:C12 H9 N3 O2 S
SMILES:n3c(c2n(c1ccccc1n2)CC(O)=O)csc3
InChi:InChI=1S/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17)
定義日:2017-04-17
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:[2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]acetic acid
9DJ
9DJ
表記:3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid
組成式:C24 H25 N3 O2
SMILES:c1cc(C(O)=O)c(cn1)NCC2CCCc3c2ccc(c3)N(c4ccccc4)C
InChi:InChI=1S/C24H25N3O2/c1-27(19-8-3-2-4-9-19)20-10-11-21-17(14-20)6-5-7-18(21)15-26-23-16-25-13-12-22(23)24(28)29/h2-4,8-14,16,18,26H,5-7,15H2,1H3,(H,28,29)/t18-/m0/s1
定義日:2017-04-20
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid
9FJ
9FJ
表記:3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid
組成式:C18 H20 N2 O3
SMILES:O=C(O)c1ccncc1NCC2CCCc3c2ccc(c3)OC
InChi:InChI=1S/C18H20N2O3/c1-23-14-5-6-15-12(9-14)3-2-4-13(15)10-20-17-11-19-8-7-16(17)18(21)22/h5-9,11,13,20H,2-4,10H2,1H3,(H,21,22)/t13-/m0/s1
定義日:2017-05-04
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:3-({[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}amino)pyridine-4-carboxylic acid

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