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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
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
FGU
FGU
表記:S-(2-acetamidoethyl) (2S)-2-azanyl-4-methyl-pentanethioate
組成式:C10 H20 N2 O2 S
SMILES:CC(C)C[CH](N)C(=O)SCCNC(C)=O
InChi:InChI=1S/C10H20N2O2S/c1-7(2)6-9(11)10(14)15-5-4-12-8(3)13/h7,9H,4-6,11H2,1-3H3,(H,12,13)/t9-/m0/s1
定義日:2020-05-12
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:~{S}-(2-acetamidoethyl) (2~{S})-2-azanyl-4-methyl-pentanethioate
FJ0
FJ0
表記:2-(2-methylpyridin-4-yl)-N-[2-morpholin-4-yl-5-[(3R)-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide
組成式:C24 H25 N7 O5
SMILES:Cc1cc(ccn1)c2occ(n2)C(=O)Nc3cc4oc(nc4nc3N5CC[CH](O)C5)N6CCOCC6
InChi:InChI=1S/C24H25N7O5/c1-14-10-15(2-4-25-14)23-27-18(13-35-23)22(33)26-17-11-19-20(28-21(17)31-5-3-16(32)12-31)29-24(36-19)30-6-8-34-9-7-30/h2,4,10-11,13,16,32H,3,5-9,12H2,1H3,(H,26,33)/t16-/m1/s1
定義日:2020-05-14
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:2-(2-methylpyridin-4-yl)-~{N}-[2-morpholin-4-yl-5-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-[1,3]oxazolo[4,5-b]pyridin-6-yl]-1,3-oxazole-4-carboxamide
FJ9
FJ9
表記:N-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
組成式:C22 H19 N5 O3
SMILES:O=C(Nc1ccc2nc(oc2c1)N3CCOCC3)c4cccc(n4)c5ccncc5
InChi:InChI=1S/C22H19N5O3/c28-21(19-3-1-2-17(25-19)15-6-8-23-9-7-15)24-16-4-5-18-20(14-16)30-22(26-18)27-10-12-29-13-11-27/h1-9,14H,10-13H2,(H,24,28)
定義日:2020-05-14
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:~{N}-(2-morpholin-4-yl-1,3-benzoxazol-6-yl)-6-pyridin-4-yl-pyridine-2-carboxamide
Z8I
Z8I
表記:(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
組成式:C30 H29 F9 N2 O5 S
SMILES:C2CN(C(=O)C1N(C(C(C1)F)=O)CC(O)(C)C)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O
InChi:InChI=1S/C30H29F9N2O5S/c1-26(2,44)15-41-22(14-21(32)24(41)42)25(43)40-12-11-27(47(45,46)19-7-5-18(31)6-8-19)20-9-4-17(13-16(20)3-10-23(27)40)28(33,29(34,35)36)30(37,38)39/h4-9,13,21-23,44H,3,10-12,14-15H2,1-2H3/t21-,22+,23-,27-/m1/s1
定義日:2020-08-31
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
O1N
O1N
表記:dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)osmium(II)
組成式:C19 H20 Cl2 N2 Os
SMILES:CC(C)[C]12CC[C](C)(CC1)[Os]2(Cl)(Cl)c3n(C)c4ccccc4[n]3C
InChi:InChI=1S/C10H14.C9H10N2.2ClH.Os/c1-8(2)10-6-4-9(3)5-7-10
定義日:2019-07-03
最終更新日:2020-11-20
公開日:2020-11-25
G2O
G2O
表記:Chlorophyll A ester
組成式:C55 H70 Mg N4 O5
SMILES:CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=CC6=NC(=C7[CH](C(=O)OC)C(=O)c(c3C)c47)[CH](CCC(=O)OCC=C(C)CC=C[CH](C)CCC[CH](C)CCCC(C)C)[CH]6C)C(=C(C=C)C5=C2)C
InChi:InChI=1S/C55H71N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42
定義日:2020-07-09
最終更新日:2020-11-20
公開日:2020-11-25
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
QWP
QWP
表記:mithramycin
組成式:C52 H76 O24
SMILES:C1C(C)(O)C(O)C(C)OC1OC2CC(OC(C2O)C)OC3CC(OC(C3O)C)OC4C(Cc5c(C4=O)c(O)c6c(c5)cc(c(c6O)C)OC7CC(C(C(O7)C)O)OC8OC(C)C(O)C(C8)O)C(C(=O)C(C(C)O)O)OC
InChi:InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1
別名:(1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->
定義日:2020-01-08
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(1S)-5-deoxy-1-C-[(2S,3S)-7-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-3-{[2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranosyl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-D-xylulose
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
R1N
R1N
表記:2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole
組成式:C19 H25 Cl N2 Rh
SMILES:CC1C(C)C(C)C(C)C1C.Cn2c([Rh]Cl)[n](C)c3ccccc23
InChi:InChI=1S/C10H15.C9H10N2.ClH.Rh/c1-6-7(2)9(4)10(5)8(6)3
定義日:2019-07-03
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:2-(1-chloranyl-2,3,4,5,6-pentamethyl-1$l^{7}-rhodapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexan-1-yl)-1,3-dimethyl-benzimidazole
QMH
QMH
表記:(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
組成式:C18 H27 N O4
SMILES:CCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O
InChi:InChI=1S/C18H27NO4/c1-4-5-6-7-12-23-15-10-8-14(9-11-15)17(20)19-16(13(2)3)18(21)22/h8-11,13,16H,4-7,12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1
定義日:2020-07-01
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
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
ORS
ORS
表記:dichloro[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodium
組成式:C10 H15 Cl2 Rh
SMILES:C12(C)C3(C)C4(C)C5(C)C1(C)[Rh]2345(Cl)Cl
InChi:InChI=1S/C10H15.2ClH.Rh/c1-6-7(2)9(4)10(5)8(6)3
定義日:2019-07-03
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:dichloro[(1,2,3,4,5-eta)-pentamethylcyclopentadienyl]rhodium
RJQ
RJQ
表記:(3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide
組成式:C35 H41 Cl N6 O6
SMILES:CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(N)=O
InChi:InChI=1S/C35H41ClN6O6/c1-20(43)38-26(19-22-5-2-3-6-25(22)36)31(45)40-17-4-15-35(40)16-13-24-10-12-28(42(24)34(35)48)32(46)39-18-14-21-7-8-23-9-11-27(30(37)44)41(23)33(47)29(21)39/h2-3,5-8,13,16,21,23-24,26-29H,4,9-12,14-15,17-19H2,1H3,(H2,37,44)(H,38,43)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1
定義日:2020-09-30
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide
N9N
N9N
表記:(4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone
組成式:C13 H10 O5
SMILES:Oc1ccc(cc1)C(=O)c2ccc(O)c(O)c2O
InChi:InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H
定義日:2019-11-19
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone
UWM
UWM
表記:trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
組成式:C20 H17 N9
SMILES:n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C
InChi:InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-
定義日:2020-06-02
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
UWP
UWP
表記:[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
組成式:C20 H18 F3 N9
SMILES:n15c(c(nc(c1)c2cnn(C)c2)c3cn(nc3)C4(CN(C4)CC(F)(F)F)CC#N)ccn5
InChi:InChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3
定義日:2020-06-02
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
V4D
V4D
表記:4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide
組成式:C17 H15 N7 O3 S
SMILES:c4c(S(N)(=O)=O)ccc(Nc1nc(N)nc(n1)Oc2cc3c(cc2)ncc3)c4
InChi:InChI=1S/C17H15N7O3S/c18-15-22-16(21-11-1-4-13(5-2-11)28(19,25)26)24-17(23-15)27-12-3-6-14-10(9-12)7-8-20-14/h1-9,20H,(H2,19,25,26)(H3,18,21,22,23,24)
定義日:2020-06-25
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide
V9J
V9J
表記:3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol
組成式:C20 H13 F O3 S
SMILES:c1c(ccc(c1)O)Oc3sc2c(ccc(c2)O)c3c4ccc(cc4)F
InChi:InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H
定義日:2020-07-21
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol
K2R
K2R
表記:3-[3-[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid
組成式:C19 H21 N4 O9 P
SMILES:O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4
InChi:InChI=1S/C19H21N4O9P/c24-13(25)5-4-10-2-1-3-11(6-10)14-15-18(21-8-20-14)23(9-22-15)19-17(27)16(26)12(32-19)7-31-33(28,29)30/h1-3,6,8-9,12,16-17,19,26-27H,4-5,7H2,(H,24,25)(H2,28,29,30)/t12-,16-,17-,19-/m1/s1
定義日:2020-05-25
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:3-[3-[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid

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件を2025-07-09に公開中

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