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J1L
J1L
表記:5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine
組成式:C27 H36 N12 O9 S
SMILES:C(O)(C4CC(S(CC1C(O)C(C(O1)n2cnc3c2ncnc3N)O)(=O)=O)CCN4CCNC(C=6C(C)(C)NC=5N=C(NC(C=5N=6)=O)N)=O)=O
InChi:InChI=1S/C27H36N12O9S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)49(46,47)8-13-16(40)17(41)24(48-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11-,12-,13-,16-,17-,24-/m1/s1
定義日:2020-10-09
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine
E9X
E9X
表記:1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
組成式:C21 H27 Cl N6 O
SMILES:CC1(C)N=C(N)N=C(N)N1OCCCN(Cc2ccccc2)c3ccc(Cl)cc3
InChi:InChI=1S/C21H27ClN6O/c1-21(2)26-19(23)25-20(24)28(21)29-14-6-13-27(15-16-7-4-3-5-8-16)18-11-9-17(22)10-12-18/h3-5,7-12H,6,13-15H2,1-2H3,(H4,23,24,25,26)
定義日:2019-11-28
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
EA0
EA0
表記:2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide
組成式:C13 H17 Cl N6 O2
SMILES:CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)cc2
InChi:InChI=1S/C13H17ClN6O2/c1-13(2)19-11(15)18-12(16)20(13)22-7-10(21)17-9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H,17,21)(H4,15,16,18,19)
定義日:2019-11-28
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-~{N}-(4-chlorophenyl)ethanamide
EBR
EBR
表記:[(4Z)-4-[[(Z)-2-(4-hydroxyphenyl)ethylideneamino]methylidene]-6-methyl-5-oxidanyl-1H-pyridin-3-yl]methyl dihydrogen phosphate
組成式:C16 H19 N2 O6 P
SMILES:CC1=C(O)C(=CN=CCc2ccc(O)cc2)C(=CN1)CO[P](O)(O)=O
InChi:InChI=1S/C16H19N2O6P/c1-11-16(20)15(13(8-18-11)10-24-25(21,22)23)9-17-7-6-12-2-4-14(19)5-3-12/h2-5,7-9,18-20H,6,10H2,1H3,(H2,21,22,23)/b15-9-,17-7-
定義日:2019-12-06
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:[(4~{Z})-4-[[(~{Z})-2-(4-hydroxyphenyl)ethylideneamino]methylidene]-6-methyl-5-oxidanyl-1~{H}-pyridin-3-yl]methyl dihydrogen phosphate
F8U
F8U
表記:(2R,3R)-2,3-bis(oxidanyl)butane-1,4-disulfonic acid
組成式:C4 H10 O8 S2
SMILES:O[CH](C[S](O)(=O)=O)[CH](O)C[S](O)(=O)=O
InChi:InChI=1S/C4H10O8S2/c5-3(1-13(7,8)9)4(6)2-14(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)/t3-,4-/m0/s1
定義日:2020-04-15
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(2~{R},3~{R})-2,3-bis(oxidanyl)butane-1,4-disulfonic acid
FFU
FFU
表記:N-(4,4-dimethylcyclohexyl)-4,6-bis(fluoranyl)-1H-indole-2-carboxamide
組成式:C17 H20 F2 N2 O
SMILES:CC1(C)CCC(CC1)NC(=O)c2[nH]c3cc(F)cc(F)c3c2
InChi:InChI=1S/C17H20F2N2O/c1-17(2)5-3-11(4-6-17)20-16(22)15-9-12-13(19)7-10(18)8-14(12)21-15/h7-9,11,21H,3-6H2,1-2H3,(H,20,22)
定義日:2020-05-11
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:~{N}-(4,4-dimethylcyclohexyl)-4,6-bis(fluoranyl)-1~{H}-indole-2-carboxamide
FG0
FG0
表記:1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
組成式:C20 H23 N O3 S
SMILES:C1COc2cc(CN3CCC4(CC3)OCCc5sccc45)ccc2O1
InChi:InChI=1S/C20H23NO3S/c1-2-17-18(23-11-10-22-17)13-15(1)14-21-7-5-20(6-8-21)16-4-12-25-19(16)3-9-24-20/h1-2,4,12-13H,3,5-11,14H2
定義日:2020-05-11
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
FXU
FXU
表記:(2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide
組成式:C12 H15 F3 N2 O4 S
SMILES:C[S](=O)(=O)CC[CH](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C12H15F3N2O4S/c1-22(19,20)6-5-10(16)11(18)17-8-3-2-4-9(7-8)21-12(13,14)15/h2-4,7,10H,5-6,16H2,1H3,(H,17,18)/t10-/m1/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(2~{R})-2-azanyl-4-methylsulfonyl-~{N}-[3-(trifluoromethyloxy)phenyl]butanamide
FXX
FXX
表記:(3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
組成式:C11 H11 F3 N2 O4
SMILES:N[CH](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C11H11F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)16-10(19)8(15)5-9(17)18/h1-4,8H,5,15H2,(H,16,19)(H,17,18)/t8-/m1/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(3~{R})-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
FY6
FY6
表記:(1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
組成式:C14 H17 Cl N2 O
SMILES:C[CH](O)c1nccn1CCCc2ccc(Cl)cc2
InChi:InChI=1S/C14H17ClN2O/c1-11(18)14-16-8-10-17(14)9-2-3-12-4-6-13(15)7-5-12/h4-8,10-11,18H,2-3,9H2,1H3/t11-/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(1~{S})-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
FY9
FY9
表記:(2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
組成式:C26 H32 N2 O5 S
SMILES:C[S](=O)(=O)C[CH](O)[CH](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3
InChi:InChI=1S/C26H32N2O5S/c1-34(32,33)18-24(30)25(27)26(31)28-14-12-22(13-15-28)16-21-8-4-19(5-9-21)2-3-20-6-10-23(17-29)11-7-20/h4-11,22,24-25,29-30H,12-18,27H2,1H3/t24-,25+/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(2~{R},3~{R})-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
FYF
FYF
表記:(1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol
組成式:C15 H15 N3 O2
SMILES:C[CH](O)c1nccn1Cc2cc(on2)c3ccccc3
InChi:InChI=1S/C15H15N3O2/c1-11(19)15-16-7-8-18(15)10-13-9-14(20-17-13)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3/t11-/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(1~{S})-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol
FYL
FYL
表記:2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
組成式:C21 H24 N4 O5
SMILES:C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3
InChi:InChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-azanyl-2-[[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
FYR
FYR
表記:2-oxidanyl-4-phenyl-benzoic acid
組成式:C13 H10 O3
SMILES:OC(=O)c1ccc(cc1O)c2ccccc2
InChi:InChI=1S/C13H10O3/c14-12-8-10(6-7-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H,(H,15,16)
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-oxidanyl-4-phenyl-benzoic acid
FZ0
FZ0
表記:2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide
組成式:C9 H9 F3 N2 O2
SMILES:NCC(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C9H9F3N2O2/c10-9(11,12)16-7-3-1-2-6(4-7)14-8(15)5-13/h1-4H,5,13H2,(H,14,15)
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-azanyl-~{N}-[3-(trifluoromethyloxy)phenyl]ethanamide
FZ3
FZ3
表記:1-[3-(4-chlorophenyl)propyl]imidazole
組成式:C12 H13 Cl N2
SMILES:Clc1ccc(CCCn2ccnc2)cc1
InChi:InChI=1S/C12H13ClN2/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,1-2,8H2
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:1-[3-(4-chlorophenyl)propyl]imidazole
FZ6
FZ6
表記:(2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide
組成式:C10 H11 F3 N2 O3
SMILES:N[CH](CO)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C10H11F3N2O3/c11-10(12,13)18-7-3-1-2-6(4-7)15-9(17)8(14)5-16/h1-4,8,16H,5,14H2,(H,15,17)/t8-/m1/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(2~{R})-2-azanyl-3-oxidanyl-~{N}-[3-(trifluoromethyloxy)phenyl]propanamide
21G
21G
表記:(2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
組成式:C20 H19 F2 N5 O2
SMILES:O=C(O)C5C1CCC(CC1)C5Nc2nc(ncc2F)c4c3cc(F)cnc3nc4
InChi:InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9-,10+,15-,16-/m0/s1
別名:3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
定義日:2014-03-03
最終更新日:2020-11-26
公開日:2014-07-30
識別子（ID）:(1R,2S,3S,4R)-3-{[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino}bicyclo[2.2.2]octane-2-carboxylic acid
GS0
GS0
表記:Bacteriochlorophyll A isomer
組成式:C55 H74 Mg N4 O6
SMILES:CC[CH]1[CH](C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C(C)=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
InChi:InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3
定義日:2020-08-07
最終更新日:2020-11-20
公開日:2020-11-25
GT3
GT3
表記:2-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-N-[(2R,3R)-1,3-bis(oxidanyl)butan-2-yl]ethanamide
組成式:C11 H16 N6 O4
SMILES:C[CH](O)[CH](CO)NC(=O)Cn1cnc2C(=O)NC(=Nc12)N
InChi:InChI=1S/C11H16N6O4/c1-5(19)6(3-18)14-7(20)2-17-4-13-8-9(17)15-11(12)16-10(8)21/h4-6,18-19H,2-3H2,1H3,(H,14,20)(H3,12,15,16,21)/t5-,6-/m1/s1
定義日:2020-04-03
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-~{N}-[(2~{R},3~{R})-1,3-bis(oxidanyl)butan-2-yl]ethanamide
RXQ
RXQ
表記:N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide
組成式:C26 H16 Cl F2 N3 O3 S
SMILES:Fc1ccc(N[S](=O)(=O)c2ccccc2)c(F)c1C(=O)c3c[nH]c4ncc(cc34)c5ccc(Cl)cc5
InChi:InChI=1S/C26H16ClF2N3O3S/c27-17-8-6-15(7-9-17)16-12-19-20(14-31-26(19)30-13-16)25(33)23-21(28)10-11-22(24(23)29)32-36(34,35)18-4-2-1-3-5-18/h1-14,32H,(H,30,31)
別名:N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]benzenesulfonamide
定義日:2020-10-31
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:~{N}-[3-[[5-(4-chlorophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]benzenesulfonamide
RXY
RXY
表記:(7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate
組成式:C39 H74 N O8 P
SMILES:CCCCCCCCC=C/CCCCCCCC(=O)OC(COP(=O)(O)OCCN)COC(=O)CCCCCCC[C@H]=CCCCCCC
InChi:InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1
定義日:2020-02-28
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(7Z,19R,22R)-25-amino-22-hydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphapentacos-7-en-19-yl (9Z)-octadec-9-enoate
W4M
W4M
表記:(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol
組成式:C23 H27 N5 O3 S
SMILES:c2(cc1c(n(CC(SC)N(O)CO)nn1)cc2)C#Cc4ccc(CN3CCOCC3)cc4
InChi:InChI=1S/C23H27N5O3S/c1-32-23(28(30)17-29)16-27-22-9-8-19(14-21(22)24-25-27)5-2-18-3-6-20(7-4-18)15-26-10-12-31-13-11-26/h3-4,6-9,14,23,29-30H,10-13,15-17H2,1H3/t23-/m0/s1
定義日:2020-09-29
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol
W4P
W4P
表記:N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
組成式:C23 H22 N6 O3 S
SMILES:c2(cc1c(n(CC(SC)N(O)C=O)nn1)cc2)C#Cc4ccc(Cn3ccnc3CO)cc4
InChi:InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m0/s1
定義日:2020-09-29
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
NXT
NXT
表記:4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
組成式:C9 H10 O3
SMILES:OC(=O)c1coc2CCCCc12
InChi:InChI=1S/C9H10O3/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2,(H,10,11)
定義日:2020-01-07
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

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件を2024-07-31に公開中

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