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表記:(5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
組成式:C33 H32 N4 O4
SMILES:Oc1ccc(cc1)CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc1ccccc1)Cc1cccc2ccccc21
InChi:InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1
定義日:2022-08-25
最終更新日:2023-06-30
公開日:2023-07-05
識別子（ID）:(5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
YBP
YBP
表記:~{N}-(8-chloranylquinolin-2-yl)propanamide
組成式:C12 H11 Cl N2 O
SMILES:CCC(=O)Nc1ccc2cccc(Cl)c2n1
InChi:InChI=1S/C12H11ClN2O/c1-2-11(16)14-10-7-6-8-4-3-5-9(13)12(8)15-10/h3-7H,2H2,1H3,(H,14,15,16)
定義日:2023-06-13
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:~{N}-(8-chloranylquinolin-2-yl)propanamide
YBU
YBU
表記:(5-phenyl-1,3,4-oxadiazol-2-yl)methanimine
組成式:C9 H7 N3 O
SMILES:N=Cc1oc(nn1)c2ccccc2
InChi:InChI=1S/C9H7N3O/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-6,10H/b10-6-
定義日:2023-06-13
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:(5-phenyl-1,3,4-oxadiazol-2-yl)methanimine
YC5
YC5
表記:4-azanyl-3-fluoranyl-benzenethiol
組成式:C6 H6 F N S
SMILES:Nc1ccc(S)cc1F
InChi:InChI=1S/C6H6FNS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
定義日:2023-06-13
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:4-azanyl-3-fluoranyl-benzenethiol
YJN
YJN
表記:N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxamide
組成式:C21 H16 N2 O4
SMILES:OC=1C(=O)C=C(C)OC=1C(=O)NCc1ccc(cc1)c1ccccc1C#N
InChi:InChI=1S/C21H16N2O4/c1-13-10-18(24)19(25)20(27-13)21(26)23-12-14-6-8-15(9-7-14)17-5-3-2-4-16(17)11-22/h2-10,25H,12H2,1H3,(H,23,26)
定義日:2023-02-08
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxamide
YJR
YJR
表記:(1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide
組成式:C24 H18 F2 N4 O2
SMILES:Fc1cc(cc(F)c1CNC(=O)C1=NN(c2cnccc2)C(C)=CC1=O)c1ccccc1
InChi:InChI=1S/C24H18F2N4O2/c1-15-10-22(31)23(29-30(15)18-8-5-9-27-13-18)24(32)28-14-19-20(25)11-17(12-21(19)26)16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H,28,32)
定義日:2023-02-08
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:(1M)-N-[(3,5-difluoro[1,1'-biphenyl]-4-yl)methyl]-6-methyl-4-oxo-1-(pyridin-3-yl)-1,4-dihydropyridazine-3-carboxamide
KZ0
KZ0
表記:2,4,6-tris(chloromethyl)-1,3,5-triazine
組成式:C6 H6 Cl3 N3
SMILES:ClCc1nc(CCl)nc(CCl)n1
InChi:InChI=1S/C6H6Cl3N3/c7-1-4-10-5(2-8)12-6(3-9)11-4/h1-3H2
別名:Chemical crosslinker
定義日:2022-06-08
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:2,4,6-tris(chloromethyl)-1,3,5-triazine
Y56
Y56
表記:4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
組成式:C34 H36 N8 O2
SMILES:CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccccn2nc1c1ccccc1
InChi:InChI=1S/C34H36N8O2/c1-40(2)20-8-12-30(43)36-26-15-13-25(14-16-26)33(44)41-22-18-27(23-41)37-34-35-19-17-28(38-34)31-29-11-6-7-21-42(29)39-32(31)24-9-4-3-5-10-24/h3-7,9-11,13-17,19,21,27H,8,12,18,20,22-23H2,1-2H3,(H,36,43)(H,35,37,38)/t27-/m0/s1
定義日:2021-10-12
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
61I
61I
表記:4-{[(1-{[(6R)-1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2H-1-benzopyran-2-one
組成式:C22 H21 Cl F N3 O2
SMILES:Clc1nccc2CC(Cc21)CN1CC(C1)CNC1=CC(=O)Oc2ccc(F)cc21
InChi:InChI=1S/C22H21ClFN3O2/c23-22-17-6-13(5-15(17)3-4-25-22)10-27-11-14(12-27)9-26-19-8-21(28)29-20-2-1-16(24)7-18(19)20/h1-4,7-8,13-14,26H,5-6,9-12H2
定義日:2023-04-19
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:4-{[(1-{[(6R)-1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridin-6-yl]methyl}azetidin-3-yl)methyl]amino}-6-fluoro-2H-1-benzopyran-2-one
6I0
6I0
表記:6-{(5R)-5-[2-({[(2R)-4-chloro-2,3-dihydro-1H-inden-2-yl]methyl}amino)ethyl]-2-oxo-1,3-oxazolidin-3-yl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
組成式:C22 H23 Cl N4 O4
SMILES:O=C1COc2ccc(nc2N1)N1CC(CCNCC2Cc3cccc(Cl)c3C2)OC1=O
InChi:InChI=1S/C22H23ClN4O4/c23-17-3-1-2-14-8-13(9-16(14)17)10-24-7-6-15-11-27(22(29)31-15)19-5-4-18-21(25-19)26-20(28)12-30-18/h1-5,13,15,24H,6-12H2,(H,25,26,28)
定義日:2023-04-19
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:6-{(5R)-5-[2-({[(2R)-4-chloro-2,3-dihydro-1H-inden-2-yl]methyl}amino)ethyl]-2-oxo-1,3-oxazolidin-3-yl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
JSO
JSO
表記:2-azanyl-6-methyl-3~{H}-pteridin-4-one
組成式:C7 H7 N5 O
SMILES:Cc1cnc2N=C(N)NC(=O)c2n1
InChi:InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)
定義日:2022-05-09
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:2-azanyl-6-methyl-3~{H}-pteridin-4-one
PKK
PKK
表記:[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
組成式:C17 H12 I2 O4
SMILES:CCc1oc2cc(O)ccc2c1C(=O)c3cc(I)c(O)c(I)c3
InChi:InChI=1S/C17H12I2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3
定義日:2023-03-06
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
PKQ
PKQ
表記:[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
組成式:C17 H12 Br2 O4
SMILES:CCc1oc2cc(O)ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
InChi:InChI=1S/C17H12Br2O4/c1-2-13-15(10-4-3-9(20)7-14(10)23-13)16(21)8-5-11(18)17(22)12(19)6-8/h3-7,20,22H,2H2,1H3
定義日:2023-03-06
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone
R2I
R2I
表記:9,11-bis(4-fluorophenyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
組成式:C15 H14 F2 N2 O4 Ru2
SMILES:Fc1ccc(cc1)N2CN(c3ccc(F)cc3)[Ru]45OCO[Ru]24OCO5
InChi:InChI=1S/C13H10F2N2.2CH2O2.2Ru/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13
定義日:2022-11-22
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:9,11-bis(4-fluorophenyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
R2U
R2U
表記:Ru2-(OH)6 cluster
組成式:H6 O6 Ru2
SMILES:O[Ru](O)(O)[Ru](O)(O)O
InChi:InChI=1S/6H2O.2Ru/h6*1H2
定義日:2022-11-22
最終更新日:2023-06-23
公開日:2023-06-28
R3D
R3D
表記:Ru2-(OH)8 cluster
組成式:H8 O8 Ru2
SMILES:O[Ru](O)(O)O.O[Ru](O)(O)O
InChi:InChI=1S/8H2O.2Ru/h8*1H2
定義日:2022-11-22
最終更新日:2023-06-23
公開日:2023-06-28
IJP
IJP
表記:3,5-dimethoxy-4-oxidanyl-benzoic acid
組成式:C9 H10 O5
SMILES:COc1cc(cc(OC)c1O)C(O)=O
InChi:InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
別名:Syringic acid
定義日:2022-07-06
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:3,5-dimethoxy-4-oxidanyl-benzoic acid
IJV
IJV
表記:3,5-dimethoxy-4-oxidanyl-benzaldehyde
組成式:C9 H10 O4
SMILES:COc1cc(C=O)cc(OC)c1O
InChi:InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
別名:Syringaldehyde
定義日:2022-07-06
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:3,5-dimethoxy-4-oxidanyl-benzaldehyde
TKX
TKX
表記:5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
組成式:C13 H8 Br Cl N2 O4
SMILES:O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(c1)[N+]([O-])=O
InChi:InChI=1S/C13H8BrClN2O4/c14-9-4-13(11(6-18)16-5-9)21-7-8-1-2-10(15)12(3-8)17(19)20/h1-6H,7H2
定義日:2022-07-27
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
TNI
TNI
表記:5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
組成式:C13 H8 Br2 Cl N O2
SMILES:O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(Br)c1
InChi:InChI=1S/C13H8Br2ClNO2/c14-9-4-13(12(6-18)17-5-9)19-7-8-1-2-11(16)10(15)3-8/h1-6H,7H2
定義日:2022-07-27
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
TZ6
TZ6
表記:9,11-bis(4-fluorophenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
組成式:C17 H18 F2 N2 O4 Ru2
SMILES:CC1O[Ru]23OC(C)O[Ru]2(O1)N(CN3c4ccc(F)cc4)c5ccc(F)cc5
InChi:InChI=1S/C13H10F2N2.2C2H4O2.2Ru/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13
定義日:2023-01-18
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:9,11-bis(4-fluorophenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane
U1J
U1J
表記:5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
組成式:C14 H11 Br N2 O4
SMILES:O=Cc1ncc(Br)cc1OCc1ccc(C)c(c1)[N+]([O-])=O
InChi:InChI=1S/C14H11BrN2O4/c1-9-2-3-10(4-13(9)17(19)20)8-21-14-5-11(15)6-16-12(14)7-18/h2-7H,8H2,1H3
定義日:2022-08-02
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
U1R
U1R
表記:5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
組成式:C17 H12 Br N O2
SMILES:O=Cc1ncc(Br)cc1OCc1cc2ccccc2cc1
InChi:InChI=1S/C17H12BrNO2/c18-15-8-17(16(10-20)19-9-15)21-11-12-5-6-13-3-1-2-4-14(13)7-12/h1-10H,11H2
定義日:2022-08-02
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
U26
U26
表記:(3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione
組成式:C19 H14 F N3 O2
SMILES:Fc1ccc(CN2CC(=O)N(C2=O)c2cncc3ccccc32)cc1
InChi:InChI=1S/C19H14FN3O2/c20-15-7-5-13(6-8-15)11-22-12-18(24)23(19(22)25)17-10-21-9-14-3-1-2-4-16(14)17/h1-10H,11-12H2
定義日:2022-08-02
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:(3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione
U2B
U2B
表記:(1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
組成式:C20 H15 N3 O2
SMILES:O=C1N(C(=O)NC21CCc1ccccc12)c1cncc2ccccc21
InChi:InChI=1S/C20H15N3O2/c24-18-20(10-9-13-5-2-4-8-16(13)20)22-19(25)23(18)17-12-21-11-14-6-1-3-7-15(14)17/h1-8,11-12H,9-10H2,(H,22,25)/t20-/m1/s1
定義日:2022-08-02
最終更新日:2023-06-23
公開日:2023-06-28
識別子（ID）:(1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione

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