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U99
U99
表記:methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate
組成式:C23 H30 O8
SMILES:O=C(OC)C1CC(OCOC)C(=O)C2C1(C)CCC1C(=O)OC(CC21C)c1ccoc1
InChi:InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
定義日:2022-08-11
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate
U9I
U9I
表記:methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
組成式:C19 H25 Cl2 N3 O3
SMILES:Clc1ccc(cc1Cl)CC(=O)N1CCN(CC1CN1CCCC1)C(=O)OC
InChi:InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1
定義日:2022-08-11
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:methyl (3R)-4-[(3,4-dichlorophenyl)acetyl]-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
4IS
4IS
表記:5-[2,5-bis(fluoranyl)phenyl]-3,4-dihydro-2~{H}-pyrrole
組成式:C10 H9 F2 N
SMILES:Fc1ccc(F)c(c1)C2=NCCC2
InChi:InChI=1S/C10H9F2N/c11-7-3-4-9(12)8(6-7)10-2-1-5-13-10/h3-4,6H,1-2,5H2
定義日:2021-07-29
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:5-[2,5-bis(fluoranyl)phenyl]-3,4-dihydro-2~{H}-pyrrole
ZU9
ZU9
表記:3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid
組成式:C20 H19 N3 O4
SMILES:O=C(O)CCC1=Nc2ccccc2C(=O)N1CC(=O)NCc1ccccc1
InChi:InChI=1S/C20H19N3O4/c24-18(21-12-14-6-2-1-3-7-14)13-23-17(10-11-19(25)26)22-16-9-5-4-8-15(16)20(23)27/h1-9H,10-13H2,(H,21,24)(H,25,26)
定義日:2023-04-03
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:3-{3-[2-(benzylamino)-2-oxoethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propanoic acid
VMB
VMB
表記:N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
組成式:C25 H20 F6 N2 O2
SMILES:O=C(NC(c1cccc(c1)C(F)(F)F)C(=O)N(C)C)c1ccccc1c1ccc(cc1)C(F)(F)F
InChi:InChI=1S/C25H20F6N2O2/c1-33(2)23(35)21(16-6-5-7-18(14-16)25(29,30)31)32-22(34)20-9-4-3-8-19(20)15-10-12-17(13-11-15)24(26,27)28/h3-14,21H,1-2H3,(H,32,34)/t21-/m0/s1
定義日:2022-09-02
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
OVO
OVO
表記:4-[4-(phenylmethyl)phenyl]-1,3-oxazol-2-amine
組成式:C16 H14 N2 O
SMILES:Nc1occ(n1)c2ccc(Cc3ccccc3)cc2
InChi:InChI=1S/C16H14N2O/c17-16-18-15(11-19-16)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,17,18)
別名:4-(4-benzylphenyl)-oxazol-2-amine
定義日:2022-09-05
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:4-[4-(phenylmethyl)phenyl]-1,3-oxazol-2-amine
R25
R25
表記:propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
組成式:C29 H34 N6 O3
SMILES:COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5
InChi:InChI=1S/C29H34N6O3/c1-18(2)38-28(36)22-16-31-29(33-27(22)23-17-34(3)25-8-6-5-7-21(23)25)32-24-10-9-20(15-26(24)37-4)35-13-11-19(30)12-14-35/h5-10,15-19H,11-14,30H2,1-4H3,(H,31,32,33)
定義日:2020-08-26
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
V58
V58
表記:phenyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]amino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
組成式:C33 H34 N6 O3
SMILES:COc1cc(ccc1Nc2ncc(C(=O)Oc3ccccc3)c(n2)c4c[nH]c5ccccc45)N6CCC(CC6)N(C)C
InChi:InChI=1S/C33H34N6O3/c1-38(2)22-15-17-39(18-16-22)23-13-14-29(30(19-23)41-3)36-33-35-21-27(32(40)42-24-9-5-4-6-10-24)31(37-33)26-20-34-28-12-8-7-11-25(26)28/h4-14,19-22,34H,15-18H2,1-3H3,(H,35,36,37)
定義日:2021-04-14
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:phenyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]amino]-4-(1~{H}-indol-3-yl)pyrimidine-5-carboxylate
GIH
GIH
表記:(2~{S},3~{S})-3-[[5-dimethoxyphosphoryl-4-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
組成式:C22 H25 F N5 O5 P
SMILES:CO[P](=O)(OC)c1cnc(N[CH]2C3CCC(CC3)[CH]2C(O)=O)nc1c4c[nH]c5ncc(F)cc45
InChi:InChI=1S/C22H25FN5O5P/c1-32-34(31,33-2)16-10-26-22(27-18-12-5-3-11(4-6-12)17(18)21(29)30)28-19(16)15-9-25-20-14(15)7-13(23)8-24-20/h7-12,17-18H,3-6H2,1-2H3,(H,24,25)(H,29,30)(H,26,27,28)/t11-,12+,17-,18-/m0/s1
定義日:2022-05-10
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:(2~{S},3~{S})-3-[[5-dimethoxyphosphoryl-4-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
IKS
IKS
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate
組成式:C9 H14 N3 O7 P Se
SMILES:NC1=NC(=O)N(C=C1)[CH]2[Se][CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C9H14N3O7PSe/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(21-8)3-19-20(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
定義日:2022-07-07
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate
ILK
ILK
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate
組成式:C9 H13 N2 O8 P Se
SMILES:O[CH]1[CH](O)[CH]([Se][CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
InChi:InChI=1S/C9H13N2O8PSe/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(21-8)3-19-20(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
定義日:2022-07-07
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)selenolan-2-yl]methyl dihydrogen phosphate
HB6
HB6
表記:2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-[4-(2-diethoxyphosphorylethanoylamino)phenyl]sulfonyl-amino]ethanamide
組成式:C33 H38 N5 O11 P S2
SMILES:CCO[P](=O)(CC(=O)Nc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24)OCC
InChi:InChI=1S/C33H38N5O11PS2/c1-4-48-50(42,49-5-2)22-33(41)36-23-10-14-25(15-11-23)51(43,44)37(20-31(34)39)29-18-19-30(28-9-7-6-8-27(28)29)38(21-32(35)40)52(45,46)26-16-12-24(47-3)13-17-26/h6-19H,4-5,20-22H2,1-3H3,(H2,34,39)(H2,35,40)(H,36,41)
定義日:2022-05-25
最終更新日:2023-04-28
公開日:2023-05-03
識別子（ID）:2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]-[4-(2-diethoxyphosphorylethanoylamino)phenyl]sulfonyl-amino]ethanamide
U1U
U1U
表記:~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
組成式:C21 H19 Cl N4 O
SMILES:COc1ccc(Nc2ncnc3n(ccc23)c4ccc(C)c(C)c4)cc1Cl
InChi:InChI=1S/C21H19ClN4O/c1-13-4-6-16(10-14(13)2)26-9-8-17-20(23-12-24-21(17)26)25-15-5-7-19(27-3)18(22)11-15/h4-12H,1-3H3,(H,23,24,25)
定義日:2023-01-19
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:~{N}-(3-chloranyl-4-methoxy-phenyl)-7-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
YVU
YVU
表記:5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine
組成式:C20 H25 N7 O4 S
SMILES:Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)NCc2ccccc2)C(O)C1O
InChi:InChI=1S/C20H25N7O4S/c21-17-14-18(25-10-24-17)27(11-26-14)19-16(29)15(28)13(31-19)9-32-7-6-22-20(30)23-8-12-4-2-1-3-5-12/h1-5,10-11,13,15-16,19,28-29H,6-9H2,(H2,21,24,25)(H2,22,23,30)/t13-,15-,16-,19-/m1/s1
定義日:2023-02-24
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:5'-S-[2-(benzylcarbamamido)ethyl]-5'-thioadenosine
YW9
YW9
表記:4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
組成式:C11 H13 N3
SMILES:Nc1ccc(cc1)n1nc(C)cc1C
InChi:InChI=1S/C11H13N3/c1-8-7-9(2)14(13-8)11-5-3-10(12)4-6-11/h3-7H,12H2,1-2H3
定義日:2023-02-28
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
VBB
VBB
表記:2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
組成式:C20 H23 Cl N6 O2
SMILES:CN(C)CCOC(=O)c1n(C)nc(c1Cc2ccccc2)c3cc(Cl)nc(N)n3
InChi:InChI=1S/C20H23ClN6O2/c1-26(2)9-10-29-19(28)18-14(11-13-7-5-4-6-8-13)17(25-27(18)3)15-12-16(21)24-20(22)23-15/h4-8,12H,9-11H2,1-3H3,(H2,22,23,24)
定義日:2023-03-01
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate
YXF
YXF
表記:4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
組成式:C12 H15 N3
SMILES:Nc1ccc(cc1)n1nc(cc1C)CC
InChi:InChI=1S/C12H15N3/c1-3-11-8-9(2)15(14-11)12-6-4-10(13)5-7-12/h4-8H,3,13H2,1-2H3
定義日:2023-03-03
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
YXN
YXN
表記:4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline
組成式:C12 H15 N3
SMILES:Nc1ccc(cc1)n1nc(C)cc1CC
InChi:InChI=1S/C12H15N3/c1-3-11-8-9(2)14-15(11)12-6-4-10(13)5-7-12/h4-8H,3,13H2,1-2H3
定義日:2023-03-03
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline
SJO
SJO
表記:[(2R,3R,4R,5R)-5-(2-azanyl-8-methyl-6-oxidanylidene-1H-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C12 H18 N5 O8 P
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2c(C)nc3C(=O)NC(=Nc23)N
InChi:InChI=1S/C12H18N5O8P/c1-4-14-6-9(15-12(13)16-10(6)19)17(4)11-8(23-2)7(18)5(25-11)3-24-26(20,21)22/h5,7-8,11,18H,3H2,1-2H3,(H2,20,21,22)(H3,13,15,16,19)/t5-,7-,8-,11-/m1/s1
定義日:2023-04-12
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-8-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
XU9
XU9
表記:ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate
組成式:C15 H14 N2 O2
SMILES:O=C(OCC)c1cnn2cccc(C#CC3CC3)c12
InChi:InChI=1S/C15H14N2O2/c1-2-19-15(18)13-10-16-17-9-3-4-12(14(13)17)8-7-11-5-6-11/h3-4,9-11H,2,5-6H2,1H3
定義日:2022-12-12
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:ethyl (8S)-4-(cyclopropylethynyl)pyrazolo[1,5-a]pyridine-3-carboxylate
U70
U70
表記:[(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
組成式:C22 H21 Cl2 N7 S
SMILES:Cc1csc(n1)[C]2(CN)[CH]3CCN(C[CH]23)c4cnc5c([nH]nc5n4)c6cccc(Cl)c6Cl
InChi:InChI=1S/C22H21Cl2N7S/c1-11-9-32-21(27-11)22(10-25)13-5-6-31(8-14(13)22)16-7-26-19-18(29-30-20(19)28-16)12-3-2-4-15(23)17(12)24/h2-4,7,9,13-14H,5-6,8,10,25H2,1H3,(H,28,29,30)/t13-,14+,22+/m1/s1
定義日:2023-01-26
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:[(1~{S},6~{R},7~{S})-3-[3-[2,3-bis(chloranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
VE1
VE1
表記:4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
組成式:C15 H13 Cl F N5
SMILES:Cn1cc(Cc2cccc(F)c2)c(n1)c3cc(Cl)nc(N)n3
InChi:InChI=1S/C15H13ClFN5/c1-22-8-10(5-9-3-2-4-11(17)6-9)14(21-22)12-7-13(16)20-15(18)19-12/h2-4,6-8H,5H2,1H3,(H2,18,19,20)
定義日:2023-03-03
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
O46
O46
表記:N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide
組成式:C19 H20 F N O3
SMILES:O=C(NC1(CCOCC1)c1cccc(F)c1)Cc1cccc(O)c1
InChi:InChI=1S/C19H20FNO3/c20-16-5-2-4-15(13-16)19(7-9-24-10-8-19)21-18(23)12-14-3-1-6-17(22)11-14/h1-6,11,13,22H,7-10,12H2,(H,21,23)
定義日:2022-04-21
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide
U83
U83
表記:2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
組成式:C37 H44 Cl N O8 S
SMILES:COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4sc(Cl)cc4)c5cccc(OCC(O)=O)c5)cc1OC
InChi:InChI=1S/C37H44ClNO8S/c1-44-30-17-15-24(21-31(30)45-2)14-16-29(26-11-8-12-27(22-26)46-23-34(40)41)47-37(43)28-13-6-7-20-39(28)36(42)35(25-9-4-3-5-10-25)32-18-19-33(38)48-32/h8,11-12,15,17-19,21-22,25,28-29,35H,3-7,9-10,13-14,16,20,23H2,1-2H3,(H,40,41)/t28-,29+,35+/m0/s1
定義日:2023-01-30
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)-2-cyclohexyl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid
O4F
O4F
表記:N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide
組成式:C16 H20 N4 O
SMILES:N#CC1(CC1)NC(=O)C1CCN(CC1)c1ccncc1C
InChi:InChI=1S/C16H20N4O/c1-12-10-18-7-2-14(12)20-8-3-13(4-9-20)15(21)19-16(11-17)5-6-16/h2,7,10,13H,3-6,8-9H2,1H3,(H,19,21)
定義日:2022-04-21
最終更新日:2023-04-21
公開日:2023-04-26
識別子（ID）:N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide

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件を2025-10-22に公開中

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