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A1H7O
A1H7O
表記:1-[2-[3-[(E)-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
組成式:C27 H25 N5 O2
SMILES:CCC(=O)N1Cc2nc(n(c2C1)c3ccncc3)c4cccc(C=Cc5oc(cn5)C6CC6)c4
InChi:InChI=1S/C27H25N5O2/c1-2-26(33)31-16-22-23(17-31)32(21-10-12-28-13-11-21)27(30-22)20-5-3-4-18(14-20)6-9-25-29-15-24(34-25)19-7-8-19/h3-6,9-15,19H,2,7-8,16-17H2,1H3/b9-6+
定義日:2024-04-04
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:1-[2-[3-[(~{E})-2-(5-cyclopropyl-1,3-oxazol-2-yl)ethenyl]phenyl]-3-pyridin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
A1IDE
A1IDE
表記:5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{H}-pyrazolo[1,5-a]pyrimidine
組成式:C15 H13 N6
SMILES:Cn1cc(cn1)c2cc[n+]3[nH]cc(c4ccncc4)c3n2
InChi:InChI=1S/C15H12N6/c1-20-10-12(8-17-20)14-4-7-21-15(19-14)13(9-18-21)11-2-5-16-6-3-11/h2-10H,1H3/p+1
定義日:2024-06-05
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1~{H}-pyrazolo[1,5-a]pyrimidin-8-ium
A1LY3
A1LY3
表記:5-(3-phenylmethoxypropyl)-1H-imidazole
組成式:C13 H16 N2 O
SMILES:C(COCc1ccccc1)Cc2[nH]cnc2
InChi:InChI=1S/C13H16N2O/c1-2-5-12(6-3-1)10-16-8-4-7-13-9-14-11-15-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,14,15)
定義日:2024-03-12
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:5-(3-phenylmethoxypropyl)-1~{H}-imidazole
A1A5G
A1A5G
表記:N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine
組成式:C26 H31 N3 O5
SMILES:O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2o1
InChi:InChI=1S/C26H31N3O5/c30-24(25-29-21-6-1-2-7-23(21)34-25)28-22(26(31)32)17-19-8-10-20(11-9-19)33-16-4-3-5-18-12-14-27-15-13-18/h1-2,6-11,18,22,27H,3-5,12-17H2,(H,28,30)(H,31,32)/t22-/m0/s1
定義日:2024-09-09
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine
A1AUQ
A1AUQ
表記:(2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
組成式:C23 H29 N7 O4 S2
SMILES:O=S(=O)(c1ccc(c(c1S(N)(=O)=O)c1nnn[NH]1)c1ccc(cc1)C1CCNCC1)C1CCNCC1
InChi:InChI=1S/C23H29N7O4S2/c24-36(33,34)22-20(35(31,32)18-9-13-26-14-10-18)6-5-19(21(22)23-27-29-30-28-23)17-3-1-15(2-4-17)16-7-11-25-12-8-16/h1-6,16,18,25-26H,7-14H2,(H2,24,33,34)(H,27,28,29,30)
定義日:2024-06-07
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:(2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
A1AUY
A1AUY
表記:(8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine
組成式:C16 H15 F2 N5
SMILES:FC1(F)CCC(CC1)c1cnn2ccc(nc12)c1ncccn1
InChi:InChI=1S/C16H15F2N5/c17-16(18)5-2-11(3-6-16)12-10-21-23-9-4-13(22-15(12)23)14-19-7-1-8-20-14/h1,4,7-11H,2-3,5-6H2
定義日:2024-06-12
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:(8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine
A1BA4
A1BA4
表記:(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-(1H-imidazol-4-yl)propanoic acid (non-preferred name)
組成式:C16 H21 N8 O8 P
SMILES:O=C(O)C(Cc1c[NH]cn1)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C16H21N8O8P/c17-13-10-14(21-5-20-13)24(6-22-10)15-12(26)11(25)9(32-15)3-31-33(29,30)23-8(16(27)28)1-7-2-18-4-19-7/h2,4-6,8-9,11-12,15,25-26H,1,3H2,(H,18,19)(H,27,28)(H2,17,20,21)(H2,23,29,30)/t8-,9+,11+,12+,15+/m0/s1
別名:Histidine-5'-O-adenosine phosphoramidate
定義日:2024-09-27
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-(1H-imidazol-4-yl)propanoic acid (non-preferred name)
A1BB3
A1BB3
表記:(3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one
組成式:C11 H13 F N2 O
SMILES:Fc1ccccc1N1CCC(NC)C1=O
InChi:InChI=1S/C11H13FN2O/c1-13-9-6-7-14(11(9)15)10-5-3-2-4-8(10)12/h2-5,9,13H,6-7H2,1H3
定義日:2024-10-03
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:(3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one
A1BBV
A1BBV
表記:N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(3-cyano-2-methoxyphenyl)acetamide
組成式:C26 H23 N3 O3
SMILES:N#Cc1cccc(CC(=O)Nc2ccc3c(CCCN3C(=O)c3ccccc3)c2)c1OC
InChi:InChI=1S/C26H23N3O3/c1-32-25-20(9-5-10-21(25)17-27)16-24(30)28-22-12-13-23-19(15-22)11-6-14-29(23)26(31)18-7-3-2-4-8-18/h2-5,7-10,12-13,15H,6,11,14,16H2,1H3,(H,28,30)
定義日:2024-10-01
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(3-cyano-2-methoxyphenyl)acetamide
A1BBW
A1BBW
表記:N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]-4-[(quinazolin-4-yl)amino]benzamide
組成式:C25 H19 N5 O
SMILES:N#Cc1cccc2c1CCC2NC(=O)c1ccc(cc1)Nc1ncnc2ccccc21
InChi:InChI=1S/C25H19N5O/c26-14-17-4-3-6-20-19(17)12-13-23(20)30-25(31)16-8-10-18(11-9-16)29-24-21-5-1-2-7-22(21)27-15-28-24/h1-11,15,23H,12-13H2,(H,30,31)(H,27,28,29)/t23-/m1/s1
定義日:2024-10-01
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]-4-[(quinazolin-4-yl)amino]benzamide
A1BC0
A1BC0
表記:N,N-dimethyl-L-cysteinamide
組成式:C5 H12 N2 O S
SMILES:CN(C)C(=O)C(N)CS
InChi:InChI=1S/C5H12N2OS/c1-7(2)5(8)4(6)3-9/h4,9H,3,6H2,1-2H3/t4-/m0/s1
定義日:2024-10-08
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:N,N-dimethyl-L-cysteinamide
A1BCF
A1BCF
表記:1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide
組成式:C12 H14 N4 O2 S
SMILES:CN(Cc1nccs1)C(=O)C=1C=CC(=O)N(CC)N=1
InChi:InChI=1S/C12H14N4O2S/c1-3-16-11(17)5-4-9(14-16)12(18)15(2)8-10-13-6-7-19-10/h4-7H,3,8H2,1-2H3
定義日:2024-10-04
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide
A1BCN
A1BCN
表記:N-(4-oxo-1,4-dihydropyrimidin-2-yl)-1,3-thiazole-2-carboxamide
組成式:C8 H6 N4 O2 S
SMILES:O=C(NC1=NC(=O)C=CN1)c1nccs1
InChi:InChI=1S/C8H6N4O2S/c13-5-1-2-10-8(11-5)12-6(14)7-9-3-4-15-7/h1-4H,(H2,10,11,12,13,14)
定義日:2024-10-04
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:N-(4-oxo-1,4-dihydropyrimidin-2-yl)-1,3-thiazole-2-carboxamide
A1BCR
A1BCR
表記:N-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide
組成式:C9 H8 N4 O2 S
SMILES:O=C(NCC=1C=CC(=O)NN=1)c1cscn1
InChi:InChI=1S/C9H8N4O2S/c14-8-2-1-6(12-13-8)3-10-9(15)7-4-16-5-11-7/h1-2,4-5H,3H2,(H,10,15)(H,13,14)
定義日:2024-10-04
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:N-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide
A1H13
A1H13
表記:3,5,5-trimethylcyclohex-2-en-1-one
組成式:C9 H14 O
SMILES:CC1=CC(=O)CC(C)(C)C1
InChi:InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
別名:Isophorone
定義日:2024-01-11
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:3,5,5-trimethylcyclohex-2-en-1-one
A1L1H
A1L1H
表記:[(2~{R})-3-[2-(dimethylamino)ethoxy-oxidanyl-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
組成式:C43 H82 N O8 P
SMILES:CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN(C)C)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1
定義日:2024-05-03
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:[(2~{R})-3-[2-(dimethylamino)ethoxy-oxidanyl-phosphoryl]oxy-2-[(~{Z})-octadec-9-enoyl]oxy-propyl] (~{Z})-octadec-9-enoate
A1L3S
A1L3S
表記:(3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one
組成式:C29 H29 F3 N4 O3
SMILES:CO[CH]1CC[CH](CC1)n2c(nc3cc(ccc23)c4c(C)onc4C)[CH]5C[CH](F)C(=O)N5c6ccc(F)c(F)c6
InChi:InChI=1S/C29H29F3N4O3/c1-15-27(16(2)39-34-15)17-4-11-25-24(12-17)33-28(35(25)18-5-8-20(38-3)9-6-18)26-14-23(32)29(37)36(26)19-7-10-21(30)22(31)13-19/h4,7,10-13,18,20,23,26H,5-6,8-9,14H2,1-3H3/t18-,20-,23-,26-/m0/s1
定義日:2024-08-19
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:(3~{S},5~{S})-1-[3,4-bis(fluoranyl)phenyl]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-3-fluoranyl-pyrrolidin-2-one
KDU
KDU
表記:(1P)-1-(2,3-dichlorophenyl)-N-({2-[(pyridin-2-yl)oxy]phenyl}methyl)-1H-tetrazol-5-amine
組成式:C19 H14 Cl2 N6 O
SMILES:Clc1cccc(c1Cl)n1nnnc1NCc1ccccc1Oc1ccccn1
InChi:InChI=1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26)
定義日:2023-08-10
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:(1P)-1-(2,3-dichlorophenyl)-N-({2-[(pyridin-2-yl)oxy]phenyl}methyl)-1H-tetrazol-5-amine
KE3
KE3
表記:3-{[(5R)-5-(2,3-dichlorophenyl)tetrazolidin-1-yl]methyl}pyridine
組成式:C13 H13 Cl2 N5
SMILES:Clc1cccc(c1Cl)C1NNNN1Cc1cccnc1
InChi:InChI=1S/C13H13Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7,13,17-19H,8H2/t13-/m1/s1
定義日:2023-08-10
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:3-{[(5R)-5-(2,3-dichlorophenyl)tetrazolidin-1-yl]methyl}pyridine
KEI
KEI
表記:N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide
組成式:C24 H35 Cl N2 O2
SMILES:OCCCNCCCc1cc(c(Cl)cc1)C(=O)NCC12CC3CC(C1)CC(C2)C3
InChi:InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24-
定義日:2023-08-11
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide
KF0
KF0
表記:N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-5-oxo-L-prolinamide
組成式:C14 H14 Cl F3 N2 O2
SMILES:O=C1CCC(C(=O)NCc2cccc(c2Cl)C(F)(F)F)N1C
InChi:InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1
定義日:2023-08-11
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-5-oxo-L-prolinamide
KFM
KFM
表記:4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid)
組成式:C37 H31 N3 O9 S3
SMILES:OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(c2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)c2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)cc1
InChi:InChI=1S/C37H31N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)
定義日:2023-08-11
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid)
R60
R60
表記:7-fluoranyl-~{N},~{N}-dimethyl-1-benzofuran-2-carboxamide
組成式:C11 H10 F N O2
SMILES:CN(C)C(=O)c1oc2c(F)cccc2c1
InChi:InChI=1S/C11H10FNO2/c1-13(2)11(14)9-6-7-4-3-5-8(12)10(7)15-9/h3-6H,1-2H3
定義日:2023-08-30
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:7-fluoranyl-~{N},~{N}-dimethyl-1-benzofuran-2-carboxamide
VI4
VI4
表記:13-(3-Amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
組成式:C26 H24 N4 O3
SMILES:C[CH]1O[CH](C[CH](N)[CH]1O)n2c3ccccc3c4c2c5[nH]c6ccccc6c5c7CNC(=O)c47
InChi:InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/t12-,16+,19+,25-/m0/s1
定義日:2023-07-22
最終更新日:2024-10-11
公開日:2024-10-16
WF9
WF9
表記:(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name)
組成式:C16 H26 N9 O8 P
SMILES:O=C(O)C(CCCNC(=N)N)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C16H26N9O8P/c17-12-9-13(22-5-21-12)25(6-23-9)14-11(27)10(26)8(33-14)4-32-34(30,31)24-7(15(28)29)2-1-3-20-16(18)19/h5-8,10-11,14,26-27H,1-4H2,(H,28,29)(H2,17,21,22)(H4,18,19,20)(H2,24,30,31)/t7-,8+,10+,11+,14+/m0/s1
定義日:2023-10-02
最終更新日:2024-10-11
公開日:2024-10-16
識別子（ID）:(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name)

226262

件を2024-10-16に公開中

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