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XK7
XK7
表記:1-aminocyclopropane-1-carboxamide
組成式:C4 H8 N2 O
SMILES:NC(=O)C1(CC1)N
InChi:InChI=1S/C4H8N2O/c5-3(7)4(6)1-2-4/h1-2,6H2,(H2,5,7)
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:1-aminocyclopropane-1-carboxamide
XKD
XKD
表記:N-methyl-D-alaninamide
組成式:C4 H10 N2 O
SMILES:CNC(=O)C(C)N
InChi:InChI=1S/C4H10N2O/c1-3(5)4(7)6-2/h3H,5H2,1-2H3,(H,6,7)/t3-/m1/s1
定義日:2020-12-17
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-methyl-D-alaninamide
V41
V41
表記:(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
組成式:C9 H11 N5 O
SMILES:N(=N/C(C(N)=O)/C(N)=N)c1ccccc1
InChi:InChI=1S/C9H11N5O/c10-8(11)7(9(12)15)14-13-6-4-2-1-3-5-6/h1-5,7H,(H3,10,11)(H2,12,15)/b14-13+/t7-/m1/s1
定義日:2020-06-22
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
GD0
GD0
表記:1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-propan-2-ol
組成式:C16 H21 I N2 O2
SMILES:CCOCc1nc(I)c(n1CC(C)(C)O)c2ccccc2
InChi:InChI=1S/C16H21IN2O2/c1-4-21-10-13-18-15(17)14(12-8-6-5-7-9-12)19(13)11-16(2,3)20/h5-9,20H,4,10-11H2,1-3H3
定義日:2020-08-19
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-propan-2-ol
H9U
H9U
表記:(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
組成式:C27 H44 N4 O17
SMILES:C[CH](NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH](O)O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)C(=O)N[CH](CCC(O)=O)C(O)=O
InChi:InChI=1S/C27H44N4O17/c1-9(23(40)31-13(25(42)43)5-6-16(36)37)28-24(41)10(2)45-22-18(30-12(4)35)26(44)46-15(8-33)21(22)48-27-17(29-11(3)34)20(39)19(38)14(7-32)47-27/h9-10,13-15,17-22,26-27,32-33,38-39,44H,5-8H2,1-4H3,(H,28,41)(H,29,34)(H,30,35)(H,31,40)(H,36,37)(H,42,43)/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26-,27-/m0/s1
定義日:2020-12-11
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
HG0
HG0
表記:N-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
組成式:C12 H17 N3 O3 S
SMILES:CC(C)c1ccc(cc1[S](C)(=O)=O)C(=O)N=C(N)N
InChi:InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
定義日:2021-01-07
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:~{N}-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
HUO
HUO
表記:(phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
組成式:C33 H41 N5 O6 S
SMILES:CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C(=O)c3sc4ccccc4n3
InChi:InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m0/s1
定義日:2021-02-02
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
HUR
HUR
表記:N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
組成式:C30 H33 N5 O5 S
SMILES:COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)c4sc5ccccc5n4
InChi:InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
定義日:2021-02-02
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:~{N}-[(2~{S})-1-[[(2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1~{H}-indole-2-carboxamide
FWC
FWC
表記:N-Methylanthraniloyl-CoA
組成式:C29 H43 N8 O17 P3 S
SMILES:CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O[P](O)(O)=O)n3cnc4c(N)ncnc34
InChi:InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1
定義日:2020-06-25
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-(methylamino)benzenecarbothioate
YXD
YXD
表記:N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
組成式:C23 H25 F3 N6 O2
SMILES:Cn1cc(cn1)c1nc(ccc1)C(=O)Nc1cc(cnc1C(F)(F)F)N1CCC(C1)C(C)(C)O
InChi:InChI=1S/C23H25F3N6O2/c1-22(2,34)15-7-8-32(13-15)16-9-19(20(27-11-16)23(24,25)26)30-21(33)18-6-4-5-17(29-18)14-10-28-31(3)12-14/h4-6,9-12,15,34H,7-8,13H2,1-3H3,(H,30,33)/t15-/m0/s1
定義日:2021-04-05
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide
YP1
YP1
表記:2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
組成式:C24 H25 Cl N2 O2
SMILES:N#Cc1c(cccc1Cl)OCC(O)CNC(C)(C)Cc1cc2ccccc2cc1
InChi:InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1
定義日:2021-03-18
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:2-chloro-6-[(2R)-2-hydroxy-3-{[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino}propoxy]benzonitrile
SNK
SNK
表記:(2~{R})-2-azanyl-3-(4-ethanoylsulfanyl-1~{H}-imidazol-5-yl)propanoic acid
組成式:C8 H11 N3 O3 S
SMILES:CC(=O)Sc1nc[nH]c1C[CH](N)C(O)=O
InChi:InChI=1S/C8H11N3O3S/c1-4(12)15-7-6(10-3-11-7)2-5(9)8(13)14/h3,5H,2,9H2,1H3,(H,10,11)(H,13,14)/t5-/m1/s1
定義日:2020-11-25
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:(2~{R})-2-azanyl-3-(4-ethanoylsulfanyl-1~{H}-imidazol-5-yl)propanoic acid
J6C
J6C
表記:Miltiradiene
組成式:C20 H32
SMILES:CC(C)C1=CCC2=C(CC[CH]3C(C)(C)CCC[C]23C)C1
InChi:InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1
別名:(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8a,9,10-octahydrophenanthrene
定義日:2021-04-13
最終更新日:2021-06-11
公開日:2021-06-16
識別子（ID）:(4~{b}~{S},8~{a}~{S})-4~{b},8,8-trimethyl-2-propan-2-yl-1,4,5,6,7,8~{a},9,10-octahydrophenanthrene
ZO4
ZO4
表記:N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-ribopyranosylamine
組成式:C24 H30 Cl N3 O5
SMILES:C=C(C)c1cccc(c1)C(C)(C)NC(=O)Nc1cc(NC2OCC(O)C(O)C2O)c(Cl)cc1
InChi:InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(29)12-33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20-,21-,22-/m1/s1
定義日:2021-05-14
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-ribopyranosylamine
UVH
UVH
表記:4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
組成式:C14 H20 N2 O3 S
SMILES:CC(C)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:InChI=1S/C14H20N2O3S/c1-12(2)15-7-9-16(10-8-15)20(18,19)14-5-3-13(11-17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
定義日:2021-03-23
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
ZO7
ZO7
表記:N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-arabinopyranosylamine
組成式:C24 H30 Cl N3 O5
SMILES:C=C(C)c1cccc(c1)C(C)(C)NC(=O)Nc1cc(NC2OCC(O)C(O)C2O)c(Cl)cc1
InChi:InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(29)12-33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20-,21+,22-/m1/s1
定義日:2021-05-14
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-arabinopyranosylamine
W6X
W6X
表記:1,1,1-tris(fluoranyl)propan-2-one
組成式:C3 H3 F3 O
SMILES:CC(=O)C(F)(F)F
InChi:InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3
定義日:2020-06-06
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:1,1,1-tris(fluoranyl)propan-2-one
W6Z
W6Z
表記:1,1,1-tris(fluoranyl)propane-2,2-diol
組成式:C3 H5 F3 O2
SMILES:CC(O)(O)C(F)(F)F
InChi:InChI=1S/C3H5F3O2/c1-2(7,8)3(4,5)6/h7-8H,1H3
定義日:2020-06-06
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:1,1,1-tris(fluoranyl)propane-2,2-diol
ZQG
ZQG
表記:3-(1H-imidazol-2-yl)propan-1-amine
組成式:C6 H11 N3
SMILES:NCCCc1ncc[NH]1
InChi:InChI=1S/C6H11N3/c7-3-1-2-6-8-4-5-9-6/h4-5H,1-3,7H2,(H,8,9)
定義日:2021-05-19
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:3-(1H-imidazol-2-yl)propan-1-amine
ZQM
ZQM
表記:N-{2-[(propan-2-yl)sulfanyl]phenyl}urea
組成式:C10 H14 N2 O S
SMILES:CC(C)Sc1ccccc1NC(N)=O
InChi:InChI=1S/C10H14N2OS/c1-7(2)14-9-6-4-3-5-8(9)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
定義日:2021-05-19
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:N-{2-[(propan-2-yl)sulfanyl]phenyl}urea
UYG
UYG
表記:(3S,6S)-3-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione
組成式:C16 H19 N3 O2
SMILES:c2cccc3c(CC1C(NC(C(=O)N1)C(C)C)=O)cnc23
InChi:InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20)/t13-,14-/m0/s1
定義日:2020-06-05
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:(3S,6S)-3-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)piperazine-2,5-dione
V0W
V0W
表記:1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
組成式:C13 H20 N2 O2 S
SMILES:CN1CCCN(CC1)[S](=O)(=O)c2ccc(C)cc2
InChi:InChI=1S/C13H20N2O2S/c1-12-4-6-13(7-5-12)18(16,17)15-9-3-8-14(2)10-11-15/h4-7H,3,8-11H2,1-2H3
定義日:2021-04-01
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
V3Z
V3Z
表記:(5-methanoyl-2-nitro-phenyl) propane-2-sulfonate
組成式:C10 H11 N O6 S
SMILES:CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O
InChi:InChI=1S/C10H11NO6S/c1-7(2)18(15,16)17-10-5-8(6-12)3-4-9(10)11(13)14/h3-7H,1-2H3
定義日:2021-04-12
最終更新日:2021-06-04
公開日:2021-06-09
識別子（ID）:(5-methanoyl-2-nitro-phenyl) propane-2-sulfonate
UTA
UTA
表記:acetyl-oxa(dethia)-CoA
組成式:C23 H38 N7 O18 P3
SMILES:n1cnc2c(c1N)ncn2C3C(O)C(C(O3)COP(O)(=O)OP(OCC(C)(C)C(C(NCCC(NCCOC(C)=O)=O)=O)O)(=O)O)OP(O)(O)=O
InChi:InChI=1S/C23H38N7O18P3/c1-12(31)43-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-45-51(41,42)48-50(39,40)44-8-13-17(47-49(36,37)38)16(33)22(46-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
別名:(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl acetate
定義日:2020-06-01
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl acetate (non-preferred name)
W4J
W4J
表記:(1R)-3-amino-1-[3-(cyclohexylmethoxy)-4-fluorophenyl]propan-1-ol
組成式:C16 H24 F N O2
SMILES:C(C(c1ccc(c(c1)OCC2CCCCC2)F)O)CN
InChi:InChI=1S/C16H24FNO2/c17-14-7-6-13(15(19)8-9-18)10-16(14)20-11-12-4-2-1-3-5-12/h6-7,10,12,15,19H,1-5,8-9,11,18H2/t15-/m1/s1
定義日:2020-09-29
最終更新日:2021-05-28
公開日:2021-06-02
識別子（ID）:(1R)-3-amino-1-[3-(cyclohexylmethoxy)-4-fluorophenyl]propan-1-ol

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件を2024-08-07に公開中

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