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7J2
7J2
表記:(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
組成式:C23 H25 F N6 O2
SMILES:c1(ccc(F)c(C)c1)c2cnc(nc2)C(C)Nc4nccc(N3C(OCC3C(C)C)=O)n4
InChi:InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1
定義日:2016-10-31
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
63W
63W
表記:5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
組成式:C14 H11 F3 N4 S2
SMILES:c12sc(c(c1c(N)nc(n2)N)C)Sc3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C14H11F3N4S2/c1-6-9-10(18)20-13(19)21-11(9)23-12(6)22-8-4-2-7(3-5-8)14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)
定義日:2016-01-21
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-methyl-6-{[4-(trifluoromethyl)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
63Y
63Y
表記:5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine
組成式:C13 H9 F3 N4 S2
SMILES:c23sc(Sc1c(F)c(F)c(F)cc1)c(c2c(N)nc(n3)N)C
InChi:InChI=1S/C13H9F3N4S2/c1-4-7-10(17)19-13(18)20-11(7)22-12(4)21-6-3-2-5(14)8(15)9(6)16/h2-3H,1H3,(H4,17,18,19,20)
定義日:2016-01-22
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine
64J
64J
表記:5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
組成式:C14 H11 F3 N4 O S2
SMILES:c13nc(nc(c1c(c(Sc2ccc(OC(F)(F)F)cc2)s3)C)N)N
InChi:InChI=1S/C14H11F3N4OS2/c1-6-9-10(18)20-13(19)21-11(9)24-12(6)23-8-4-2-7(3-5-8)22-14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)
定義日:2016-01-25
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
64Q
64Q
表記:7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
組成式:C13 H13 N5
SMILES:c3c(c(Nc1cc(C)nc2n1cnn2)ccc3)C
InChi:InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)16-12-7-10(2)15-13-17-14-8-18(12)13/h3-8,16H,1-2H3
定義日:2016-01-26
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:7-methyl-N-(2-methylphenyl)[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
64R
64R
表記:(2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one
組成式:C10 H11 N O2
SMILES:c1c(C)ccc2c1NC(C(O2)C)=O
InChi:InChI=1S/C10H11NO2/c1-6-3-4-9-8(5-6)11-10(12)7(2)13-9/h3-5,7H,1-2H3,(H,11,12)/t7-/m1/s1
定義日:2016-01-26
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one
64S
64S
表記:N-ethyl-6,7-dimethoxyquinazolin-4-amine
組成式:C12 H15 N3 O2
SMILES:c2(cc1c(c(NCC)ncn1)cc2OC)OC
InChi:InChI=1S/C12H15N3O2/c1-4-13-12-8-5-10(16-2)11(17-3)6-9(8)14-7-15-12/h5-7H,4H2,1-3H3,(H,13,14,15)
定義日:2016-01-26
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:N-ethyl-6,7-dimethoxyquinazolin-4-amine
65X
65X
表記:6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline
組成式:C21 H19 Cl N6
SMILES:c2(c(c1nnnn1)c(nc3ccc(cc23)Cl)N4CCCCC4)c5ccccc5
InChi:InChI=1S/C21H19ClN6/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-24-26-27-25-20)21(23-17)28-11-5-2-6-12-28/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25,26,27)
定義日:2016-02-02
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline
6Z4
6Z4
表記:(3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
組成式:C27 H27 Cl F3 N5 O3
SMILES:Nc1nc(O[CH](c2ccc(Cl)cc2c3ccccc3)C(F)(F)F)cc(n1)N4CCC5(CC4)CN[CH](C5)C(O)=O
InChi:InChI=1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1
定義日:2016-07-27
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
6ZK
6ZK
表記:4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
組成式:C25 H19 Br N6 O
SMILES:NC(=O)c1ccc(cc1)c2ccc(cc2)c3cc(NCc4cccnc4)n5ncc(Br)c5n3
InChi:InChI=1S/C25H19BrN6O/c26-21-15-30-32-23(29-14-16-2-1-11-28-13-16)12-22(31-25(21)32)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24(27)33/h1-13,15,29H,14H2,(H2,27,33)
定義日:2016-08-01
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
7TX
7TX
表記:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
組成式:C25 H29 F N4 O3
SMILES:CC(C)CCN1CC[CH](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
InChi:InChI=1S/C25H29FN4O3/c1-16(2)9-11-29-12-10-18(15-29)27-24(32)20-13-17(7-8-21(20)26)14-30-22-6-4-3-5-19(22)23(31)28-25(30)33/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,27,32)(H,28,31,33)/t18-/m1/s1
定義日:2016-12-08
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-~{N}-[(3~{R})-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
7U3
7U3
表記:7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one
組成式:C13 H14 F N3 O2
SMILES:Fc1ccc2C(=NNC(=O)c2c1)OC[CH]3CCNC3
InChi:InChI=1S/C13H14FN3O2/c14-9-1-2-10-11(5-9)12(18)16-17-13(10)19-7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2,(H,16,18)/t8-/m1/s1
定義日:2016-12-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:7-fluoranyl-4-[[(3~{R})-pyrrolidin-3-yl]methoxy]-2~{H}-phthalazin-1-one
7U6
7U6
表記:2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide
組成式:C13 H15 N5 O2
SMILES:NC(=O)c1cccc2[nH]c(nc12)C(=O)N3CCNCC3
InChi:InChI=1S/C13H15N5O2/c14-11(19)8-2-1-3-9-10(8)17-12(16-9)13(20)18-6-4-15-5-7-18/h1-3,15H,4-7H2,(H2,14,19)(H,16,17)
定義日:2016-12-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:2-piperazin-1-ylcarbonyl-1~{H}-benzimidazole-4-carboxamide
7U9
7U9
表記:2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide
組成式:C13 H15 N5 O2
SMILES:N[CH]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
InChi:InChI=1S/C13H15N5O2/c14-7-4-5-18(6-7)13(20)12-16-9-3-1-2-8(11(15)19)10(9)17-12/h1-3,7H,4-6,14H2,(H2,15,19)(H,16,17)/t7-/m1/s1
定義日:2016-12-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:2-[(3~{R})-3-azanylpyrrolidin-1-yl]carbonyl-1~{H}-benzimidazole-4-carboxamide
7UL
7UL
表記:1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
組成式:C22 H20 F4 N4 O3
SMILES:Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F
InChi:InChI=1S/C22H20F4N4O3/c23-17-6-5-14(12-30-18-4-2-1-3-15(18)19(31)27-21(30)33)11-16(17)20(32)29-9-7-28(8-10-29)13-22(24,25)26/h1-6,11H,7-10,12-13H2,(H,27,31,33)
定義日:2016-12-16
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
4YR
4YR
表記:N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide
組成式:C24 H25 F N4 O3
SMILES:Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[CH]4CCN(CC5CC5)C4
InChi:InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)/t17-/m1/s1
定義日:2015-06-26
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-~{N}-[(3~{R})-1-(cyclopropylmethyl)pyrrolidin-3-yl]-2-fluoranyl-benzamide
539
539
表記:6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine
組成式:C18 H16 Cl2 N4
SMILES:c3c2c(NC1CCCC1)nnc(c2cc(c3Cl)Cl)c4ccncc4
InChi:InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)
定義日:2015-07-21
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine
5Y9
5Y9
表記:~{N},~{N}-dimethylethanamide
組成式:C4 H9 N O
SMILES:CN(C)C(C)=O
InChi:InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
定義日:2016-01-05
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:~{N},~{N}-dimethylethanamide
AKG
AKG
表記:2-OXOGLUTARIC ACID
組成式:C5 H6 O5
SMILES:O=C(O)C(=O)CCC(=O)O
InChi:InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
定義日:1999-07-08
最終更新日:2017-01-17
識別子（ID）:2-oxopentanedioic acid
WMM
WMM
表記:N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine
組成式:C12 H11 N5 S2
SMILES:n1c(csc1Nc2ccccc2)CSc3nncn3
InChi:InChI=1S/C12H11N5S2/c1-2-4-9(5-3-1)15-12-16-10(7-19-12)6-18-11-13-8-14-17-11/h1-5,7-8H,6H2,(H,15,16)(H,13,14,17)
定義日:2013-01-22
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:N-phenyl-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1,3-thiazol-2-amine
WNN
WNN
表記:4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide
組成式:C20 H18 N6 O3 S
SMILES:O=C1c4ccccc4N=C(N1)C(=O)NCc3cc(OCCSc2ncnn2)ccc3
InChi:InChI=1S/C20H18N6O3S/c27-18-15-6-1-2-7-16(15)24-17(25-18)19(28)21-11-13-4-3-5-14(10-13)29-8-9-30-20-22-12-23-26-20/h1-7,10,12H,8-9,11H2,(H,21,28)(H,22,23,26)(H,24,25,27)
定義日:2013-01-22
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide
XNP
XNP
表記:Tricyclic NADPH
組成式:C21 H30 N7 O17 P3
SMILES:NC(=O)C1=CN2[CH](CC1)O[CH]3[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)O[CH]23
InChi:InChI=1S/C21H30N7O17P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(44-46(32,33)34)14(30)10(42-21)5-40-48(37,38)45-47(35,36)39-4-9-13(29)15-20(41-9)27-3-8(18(23)31)1-2-11(27)43-15/h3,6-7,9-11,13-16,20-21,29-30H,1-2,4-5H2,(H2,23,31)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
定義日:2016-01-07
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:[[(2~{R},3~{R},3~{a}~{R},4~{a}~{R},9~{a}~{R})-7-aminocarbonyl-3-oxidanyl-3,3~{a},4~{a},5,6,9~{a}-hexahydro-2~{H}-furo[1,2][1,3]oxazolo[3,4-~{a}]pyridin-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
S76
S76
表記:6-(METHYLAMINO)-1H-PYRIMIDINE-2,4-DIONE
組成式:C5 H7 N3 O2
SMILES:CNC1=CC(=O)NC(=O)N1
InChi:InChI=1S/C5H7N3O2/c1-6-3-2-4(9)8-5(10)7-3/h2H,1H3,(H3,6,7,8,9,10)
定義日:2016-01-06
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:6-(methylamino)-1H-pyrimidine-2,4-dione
KIK
KIK
表記:(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one
組成式:C5 H9 N O2
SMILES:N[CH](CO)C(=O)C=C
InChi:InChI=1S/C5H9NO2/c1-2-5(8)4(6)3-7/h2,4,7H,1,3,6H2/t4-/m0/s1
定義日:2016-08-23
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:(4~{S})-4-azanyl-5-oxidanyl-pent-1-en-3-one
KPR
KPR
表記:[(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate
組成式:C5 H10 N O5 P
SMILES:C[CH](N)C(=O)C=CO[P](O)(O)=O
InChi:InChI=1S/C5H10NO5P/c1-4(6)5(7)2-3-11-12(8,9)10/h2-4H,6H2,1H3,(H2,8,9,10)/b3-2+/t4-/m0/s1
定義日:2016-08-11
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:[(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate

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