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D07
D07
表記:6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C7 H8 Cl N5
SMILES:Cn1c2nc(Cl)nc(NC)c2cn1
InChi:InChI=1S/C7H8ClN5/c1-9-5-4-3-10-13(2)6(4)12-7(8)11-5/h3H,1-2H3,(H,9,11,12)
定義日:2017-10-10
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
SQ1
SQ1
表記:[N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide]copper
組成式:C26 H36 Cu N6 O2 S
SMILES:[Cu]15N(CCc2n1cccc2)(CCNC(CCCCC3C4C(CS3)NC(N4)=O)=O)CCc6n5cccc6
InChi:InChI=1S/C26H36N6O2S.Cu/c33-24(10-2-1-9-23-25-22(19-35-23)30-26(34)31-25)29-15-18-32(16-11-20-7-3-5-13-27-20)17-12-21-8-4-6-14-28-21
定義日:2017-07-06
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:[N-(2-{bis[2-(pyridin-2-yl-kappaN)ethyl]amino-kappaN}ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide]copper
8XO
8XO
表記:2-[E-(E-16-azido-2-oxidanylidene-hexadec-3-enylidene)amino]ethanoic acid
組成式:C18 H30 N4 O3
SMILES:OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCN=[N+]=[N-]
InChi:InChI=1S/C18H30N4O3/c19-22-21-14-12-10-8-6-4-2-1-3-5-7-9-11-13-17(23)15-20-16-18(24)25/h11,13,15H,1-10,12,14,16H2,(H,24,25)/b13-11+,20-15+
定義日:2017-11-02
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:2-[(~{E})-[(~{E})-16-azido-2-oxidanylidene-hexadec-3-enylidene]amino]ethanoic acid
8Y0
8Y0
表記:(E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine
組成式:C41 H51 F3 N6 O5
SMILES:OC(=O)CN=CC(=O)C=CCCCCCCCCCCCCn1nnc2c3ccccc3N(Cc4ccccc4c12)C(=O)CCCCCNC(=O)C(F)(F)F
InChi:InChI=1S/C41H51F3N6O5/c42-41(43,44)40(55)46-26-18-11-13-25-36(52)49-30-31-20-14-15-22-33(31)39-38(34-23-16-17-24-35(34)49)47-48-50(39)27-19-10-8-6-4-2-1-3-5-7-9-12-21-32(51)28-45-29-37(53)54/h12,14-17,20-24,28H,1-11,13,18-19,25-27,29-30H2,(H,46,55)(H,53,54)/b21-12+,45-28+
定義日:2017-11-06
最終更新日:2017-11-17
公開日:2017-11-22
T65
T65
表記:2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid
組成式:C18 H31 N O3
SMILES:CCCCCCCCCCC=CCCC(=O)C=NCC(O)=O
InChi:InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-19-16-18(21)22/h11-12,15H,2-10,13-14,16H2,1H3,(H,21,22)/b12-11+,19-15+
定義日:2016-12-01
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:2-[(~{E})-[(~{E})-2-oxidanylidenehexadec-5-enylidene]amino]ethanoic acid
89U
89U
表記:10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one
組成式:C22 H16 O3
SMILES:COc1ccc(cc1O)C=C2c3ccccc3C(=O)c4ccccc24
InChi:InChI=1S/C22H16O3/c1-25-21-11-10-14(13-20(21)23)12-19-15-6-2-4-8-17(15)22(24)18-9-5-3-7-16(18)19/h2-13,23H,1H3
定義日:2017-05-23
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:10-[(4-methoxy-3-oxidanyl-phenyl)methylidene]anthracen-9-one
8CV
8CV
表記:N-(2-phenylethyl)imidodicarbonimidic diamide
組成式:C10 H15 N5
SMILES:c1(CCNC(=N)N/C(N)=N)ccccc1
InChi:InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)
定義日:2017-01-19
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:N-(2-phenylethyl)imidodicarbonimidic diamide
8DM
8DM
表記:N-(4-aminobenzene-1-carbonyl)-L-glutamic acid
組成式:C12 H14 N2 O5
SMILES:c1(ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)N
InChi:InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
定義日:2017-01-25
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:N-(4-aminobenzene-1-carbonyl)-L-glutamic acid
8JE
8JE
表記:5-(4-fluorophenyl)-~{N}-[[3-[(~{S})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide
組成式:C29 H24 F N3 O4
SMILES:Cn1ncc2cc(ccc12)[CH](O)c3cccc(CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)c3
InChi:InChI=1S/C29H24FN3O4/c1-33-25-10-7-20(12-22(25)16-32-33)27(35)19-4-2-3-17(11-19)15-31-29(37)24-13-21(14-26(34)28(24)36)18-5-8-23(30)9-6-18/h2-14,16,27,34-36H,15H2,1H3,(H,31,37)/t27-/m0/s1
定義日:2016-12-17
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:5-(4-fluorophenyl)-~{N}-[[3-[(~{S})-(1-methylindazol-5-yl)-oxidanyl-methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide
8KM
8KM
表記:N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide
組成式:C18 H18 N2 O2 S
SMILES:C1CC1c2c(ccc(c2)NS(Cc3ccc(cc3)C)(=O)=O)C#N
InChi:InChI=1S/C18H18N2O2S/c1-13-2-4-14(5-3-13)12-23(21,22)20-17-9-8-16(11-19)18(10-17)15-6-7-15/h2-5,8-10,15,20H,6-7,12H2,1H3
定義日:2017-02-11
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:N-(4-cyano-3-cyclopropylphenyl)-1-(4-methylphenyl)methanesulfonamide
DYJ
DYJ
表記:1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline
組成式:C10 H13 N O5
SMILES:O=C(C1N(/C(C)=C/C(C(=O)O)=O)CCC1)O
InChi:InChI=1S/C10H13NO5/c1-6(5-8(12)10(15)16)11-4-2-3-7(11)9(13)14/h5,7H,2-4H2,1H3,(H,13,14)(H,15,16)/b6-5+/t7-/m0/s1
定義日:2017-11-16
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline
AXK
AXK
表記:[(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
組成式:C20 H17 Cl2 O5 P
SMILES:O[CH](c1cccc(c1)c2ccc(cc2)[CH](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C20H17Cl2O5P/c21-17-9-8-16(11-18(17)22)19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)20(24)28(25,26)27/h1-11,19-20,23-24H,(H2,25,26,27)/t19-,20+/m1/s1
定義日:2017-08-29
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:[(~{S})-[4-[3-[(~{R})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
AY5
AY5
表記:[(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
組成式:C20 H17 Cl2 O5 P
SMILES:O[CH](c1cccc(c1)c2ccc(cc2)[CH](O)[P](O)(O)=O)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C20H17Cl2O5P/c21-17-9-8-16(11-18(17)22)19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)20(24)28(25,26)27/h1-11,19-20,23-24H,(H2,25,26,27)/t19-,20-/m0/s1
定義日:2017-08-30
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:[(~{S})-[4-[3-[(~{S})-(3,4-dichlorophenyl)-oxidanyl-methyl]phenyl]phenyl]-oxidanyl-methyl]phosphonic acid
AY8
AY8
表記:[[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid
組成式:C19 H21 F2 O4 P
SMILES:Oc1c(cccc1c2cccc(c2)C(F)(F)[P](O)(O)=O)C3CCCCC3
InChi:InChI=1S/C19H21F2O4P/c20-19(21,26(23,24)25)15-9-4-8-14(12-15)17-11-5-10-16(18(17)22)13-6-2-1-3-7-13/h4-5,8-13,22H,1-3,6-7H2,(H2,23,24,25)
定義日:2017-08-30
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:[[3-(3-cyclohexyl-2-oxidanyl-phenyl)phenyl]-bis(fluoranyl)methyl]phosphonic acid
G53
G53
表記:methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate
組成式:C32 H39 N3 O10 S
SMILES:c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)Cc4ccccc4)CC(C)C)=O)c5occ(n5)C(=O)OC
InChi:InChI=1S/C32H39N3O10S/c1-20(2)16-35(46(39,40)23-11-9-22(10-12-23)29-33-26(18-43-29)30(37)41-3)17-27(36)25(15-21-7-5-4-6-8-21)34-32(38)45-28-19-44-31-24(28)13-14-42-31/h4-12,18,20,24-25,27-28,31,36H,13-17,19H2,1-3H3,(H,34,38)/t24-,25-,27+,28-,31+/m0/s1
定義日:2017-09-28
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate
G65
G65
表記:Masitinib
組成式:C28 H30 N6 O S
SMILES:CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3
InChi:InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)
定義日:2016-12-21
最終更新日:2017-11-17
公開日:2017-11-22
識別子（ID）:4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
39F
39F
表記:trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide
組成式:C26 H30 Cl N7 O
SMILES:c3(nc(C(Cc1ccccc1)NC(=O)C2CCC(CC2)CN)nc3Cl)c4ccc5c(c4)nnc5N
InChi:InChI=1S/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/m0/s1
定義日:2014-07-11
最終更新日:2017-11-16
公開日:2014-12-03
識別子（ID）:trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide
XXE
XXE
表記:4-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid
組成式:C10 H8 N2 O2
SMILES:O=C(O)c1cc(ccn1)n2cccc2
InChi:InChI=1S/C10H8N2O2/c13-10(14)9-7-8(3-4-11-9)12-5-1-2-6-12/h1-7H,(H,13,14)
定義日:2017-07-20
最終更新日:2017-11-10
公開日:2017-11-15
識別子（ID）:4-(1H-pyrrol-1-yl)pyridine-2-carboxylic acid
XXO
XXO
表記:2-(furan-2-yl)pyridine-4-carboxylic acid
組成式:C10 H7 N O3
SMILES:c2(c1nccc(c1)C(O)=O)ccco2
InChi:InChI=1S/C10H7NO3/c12-10(13)7-3-4-11-8(6-7)9-2-1-5-14-9/h1-6H,(H,12,13)
定義日:2017-07-20
最終更新日:2017-11-10
公開日:2017-11-15
識別子（ID）:2-(furan-2-yl)pyridine-4-carboxylic acid
W6Q
W6Q
表記:(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide
組成式:C13 H20 N2 O2
SMILES:C[CH](N)[CH](O)C(=O)NCc1cc(C)ccc1C
InChi:InChI=1S/C13H20N2O2/c1-8-4-5-9(2)11(6-8)7-15-13(17)12(16)10(3)14/h4-6,10,12,16H,7,14H2,1-3H3,(H,15,17)/t10-,12+/m0/s1
定義日:2017-01-09
最終更新日:2017-11-10
公開日:2017-11-15
識別子（ID）:(2~{R},3~{S})-3-azanyl-~{N}-[(2,5-dimethylphenyl)methyl]-2-oxidanyl-butanamide
7J8
7J8
表記:3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid
組成式:C40 H46 N4 O16
SMILES:Cc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC(O)=O)c4CC(O)=O)c(CCC(O)=O)c3CC(O)=O)c(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O
InChi:InChI=1S/C40H46N4O16/c1-18-23(10-37(53)54)20(3-7-34(47)48)28(42-18)15-31-26(13-40(59)60)22(5-9-36(51)52)30(44-31)16-32-25(12-39(57)58)21(4-8-35(49)50)29(43-32)14-27-24(11-38(55)56)19(17-41-27)2-6-33(45)46/h17,41-44H,2-16H2,1H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
定義日:2016-11-01
最終更新日:2017-11-10
公開日:2017-11-15
識別子（ID）:3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid
7LV
7LV
表記:9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2(1H)-one
組成式:C26 H29 Cl2 N5 O2
SMILES:CN(CC1CCC(CC1)N5c4c3nc(c2cc(c(O)c(Cl)c2)Cl)ccc3ncc4CN(C5=O)C)C
InChi:InChI=1S/C26H29Cl2N5O2/c1-31(2)13-15-4-6-18(7-5-15)33-24-17(14-32(3)26(33)35)12-29-22-9-8-21(30-23(22)24)16-10-19(27)25(34)20(28)11-16/h8-12,15,18,34H,4-7,13-14H2,1-3H3/t15-,18-
定義日:2016-11-15
最終更新日:2017-11-10
公開日:2017-11-15
識別子（ID）:9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2(1H)-one
9YN
9YN
表記:(2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide
組成式:C16 H25 N7 O4
SMILES:CC(C)C[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23
InChi:InChI=1S/C16H25N7O4/c1-7(2)3-8(17)15(26)22-10-12(25)9(4-24)27-16(10)23-6-21-11-13(18)19-5-20-14(11)23/h5-10,12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t8-,9+,10+,12+,16+/m0/s1
定義日:2017-08-03
最終更新日:2017-11-10
公開日:2017-11-15
識別子（ID）:(2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide
A1C
A1C
表記:1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
組成式:C20 H23 Cl N2 O3 S
SMILES:c1(cc(Cl)c(C)cc1)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
InChi:InChI=1S/C20H23ClN2O3S/c1-3-10-23-19-8-7-17(12-16(19)6-9-20(23)24)22-27(25,26)13-15-5-4-14(2)18(21)11-15/h4-5,7-8,11-12,22H,3,6,9-10,13H2,1-2H3
定義日:2017-05-16
最終更新日:2017-11-10
公開日:2017-11-15
識別子（ID）:1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
BWY
BWY
表記:10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
組成式:C25 H34 N6 O2 S
SMILES:c5nc(c4cn3c(c1c(ccc(c1)S(C2CCN(CC2)C(C)(C)C)=O)OCC3)n4)n(n5)C(C)C
InChi:InChI=1S/C25H34N6O2S/c1-17(2)31-24(26-16-27-31)21-15-29-12-13-33-22-7-6-19(14-20(22)23(29)28-21)34(32)18-8-10-30(11-9-18)25(3,4)5/h6-7,14-18H,8-13H2,1-5H3/t34-/m0/s1
定義日:2017-09-01
最終更新日:2017-11-10
公開日:2017-11-15
識別子（ID）:10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

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件を2024-09-11に公開中

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