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JYN
JYN
表記:9-(4-azidobutyl)purin-6-amine
組成式:C9 H12 N8
SMILES:Nc1ncnc2n(CCCCN=[N+]=[N-])cnc12
InChi:InChI=1S/C9H12N8/c10-8-7-9(13-5-12-8)17(6-14-7)4-2-1-3-15-16-11/h5-6H,1-4H2,(H2,10,12,13)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-(4-azidobutyl)purin-6-amine
JYQ
JYQ
表記:~{S}-[4-(6-aminopurin-9-yl)butyl] ethanethioate
組成式:C11 H15 N5 O S
SMILES:CC(=O)SCCCCn1cnc2c(N)ncnc12
InChi:InChI=1S/C11H15N5OS/c1-8(17)18-5-3-2-4-16-7-15-9-10(12)13-6-14-11(9)16/h6-7H,2-5H2,1H3,(H2,12,13,14)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:~{S}-[4-(6-aminopurin-9-yl)butyl] ethanethioate
JYT
JYT
表記:3-(6-azanyl-8-bromanyl-purin-9-yl)propan-1-ol
組成式:C8 H10 Br N5 O
SMILES:Nc1ncnc2n(CCCO)c(Br)nc12
InChi:InChI=1S/C8H10BrN5O/c9-8-13-5-6(10)11-4-12-7(5)14(8)2-1-3-15/h4,15H,1-3H2,(H2,10,11,12)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:3-(6-azanyl-8-bromanyl-purin-9-yl)propan-1-ol
JYW
JYW
表記:4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol
組成式:C9 H12 Br N5 O
SMILES:Nc1ncnc2n(CCCCO)c(Br)nc12
InChi:InChI=1S/C9H12BrN5O/c10-9-14-6-7(11)12-5-13-8(6)15(9)3-1-2-4-16/h5,16H,1-4H2,(H2,11,12,13)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:4-(6-azanyl-8-bromanyl-purin-9-yl)butan-1-ol
KF5
KF5
表記:9-[(2~{S})-oxan-2-yl]purin-6-amine
組成式:C10 H13 N5 O
SMILES:Nc1ncnc2n(cnc12)[CH]3CCCCO3
InChi:InChI=1S/C10H13N5O/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h5-7H,1-4H2,(H2,11,12,13)/t7-/m0/s1
定義日:2019-05-17
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-[(2~{S})-oxan-2-yl]purin-6-amine
NO9
NO9
表記:2,5-dimethyl-4-sulfamoyl-furan-3-carboxylic acid
組成式:C7 H9 N O5 S
SMILES:Cc1oc(C)c(c1C(O)=O)[S](N)(=O)=O
InChi:InChI=1S/C7H9NO5S/c1-3-5(7(9)10)6(4(2)13-3)14(8,11)12/h1-2H3,(H,9,10)(H2,8,11,12)
定義日:2018-03-19
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:2,5-dimethyl-4-sulfamoyl-furan-3-carboxylic acid
O2Z
O2Z
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxyphosphinic acid
組成式:C10 H16 N7 O7 P
SMILES:NNc1nc(N)nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C10H16N7O7P/c11-10-14-7(16-12)4-8(15-10)17(2-13-4)9-6(19)5(18)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,18-19H,1,12H2,(H2,20,21,22)(H3,11,14,15,16)/t3-,5-,6-,9-/m1/s1
定義日:2020-01-21
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
K0Q
K0Q
表記:~{N}-[2-(1~{H}-indol-3-yl)ethyl]-2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)ethanamide
組成式:C17 H17 N3 O3
SMILES:OC1=CC=CN(CC(=O)NCCc2c[nH]c3ccccc23)C1=O
InChi:InChI=1S/C17H17N3O3/c21-15-6-3-9-20(17(15)23)11-16(22)18-8-7-12-10-19-14-5-2-1-4-13(12)14/h1-6,9-10,19,21H,7-8,11H2,(H,18,22)
定義日:2019-04-12
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:~{N}-[2-(1~{H}-indol-3-yl)ethyl]-2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)ethanamide
K2H
K2H
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
組成式:C19 H21 N11 O3
SMILES:CN(CC#Cc1[nH]c2ncnc(N)c2n1)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
InChi:InChI=1S/C19H21N11O3/c1-29(4-2-3-10-27-11-15(20)22-6-24-17(11)28-10)5-9-13(31)14(32)19(33-9)30-8-26-12-16(21)23-7-25-18(12)30/h6-9,13-14,19,31-32H,4-5H2,1H3,(H2,21,23,25)(H3,20,22,24,27,28)/t9-,13-,14-,19-/m1/s1
定義日:2019-04-16
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
K2K
K2K
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-(6-azanyl-9~{H}-purin-8-yl)but-3-ynylamino]methyl]oxolane-3,4-diol
組成式:C19 H21 N11 O3
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4[nH]c5ncnc(N)c5n4)[CH](O)[CH]3O
InChi:InChI=1S/C19H21N11O3/c20-15-11-17(25-6-23-15)29-10(28-11)3-1-2-4-22-5-9-13(31)14(32)19(33-9)30-8-27-12-16(21)24-7-26-18(12)30/h6-9,13-14,19,22,31-32H,2,4-5H2,(H2,21,24,26)(H3,20,23,25,28,29)/t9-,13-,14-,19-/m1/s1
定義日:2019-04-16
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-(6-azanyl-9~{H}-purin-8-yl)but-3-ynylamino]methyl]oxolane-3,4-diol
K2W
K2W
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol
組成式:C24 H29 N11 O7
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
InChi:InChI=1S/C24H29N11O7/c25-19-13-21(30-7-28-19)34(9-32-13)23-17(39)15(37)10(41-23)5-27-4-2-1-3-12-33-14-20(26)29-8-31-22(14)35(12)24-18(40)16(38)11(6-36)42-24/h7-11,15-18,23-24,27,36-40H,2,4-6H2,(H2,25,28,30)(H2,26,29,31)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1
定義日:2019-04-16
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol
MJY
MJY
表記:4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
組成式:C23 H26 Br F N4 O2
SMILES:C4N(CC(C)NC(c1ccc(cc1)Br)=O)CCC3(C(NCN3c2cccc(c2)F)=O)C4
InChi:InChI=1S/C23H26BrFN4O2/c1-16(27-21(30)17-5-7-18(24)8-6-17)14-28-11-9-23(10-12-28)22(31)26-15-29(23)20-4-2-3-19(25)13-20/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30)/t16-/m0/s1
定義日:2019-04-08
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:4-bromo-N-{(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl}benzamide
K38
K38
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynylamino]methyl]oxolane-3,4-diol
組成式:C23 H27 N11 O7
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CNCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
InChi:InChI=1S/C23H27N11O7/c24-18-12-20(29-6-27-18)33(8-31-12)22-16(38)14(36)9(40-22)4-26-3-1-2-11-32-13-19(25)28-7-30-21(13)34(11)23-17(39)15(37)10(5-35)41-23/h6-10,14-17,22-23,26,35-39H,3-5H2,(H2,24,27,29)(H2,25,28,30)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1
定義日:2019-04-16
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynylamino]methyl]oxolane-3,4-diol
K3B
K3B
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynoxymethyl]oxolane-3,4-diol
組成式:C18 H18 N10 O4
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4[nH]c5ncnc(N)c5n4)[CH](O)[CH]3O
InChi:InChI=1S/C18H18N10O4/c19-14-10-16(23-5-21-14)27-9(26-10)2-1-3-31-4-8-12(29)13(30)18(32-8)28-7-25-11-15(20)22-6-24-17(11)28/h5-8,12-13,18,29-30H,3-4H2,(H2,20,22,24)(H3,19,21,23,26,27)/t8-,12-,13-,18-/m1/s1
定義日:2019-04-16
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynoxymethyl]oxolane-3,4-diol
MKA
MKA
表記:4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide
組成式:C22 H25 F N4 O2
SMILES:c4ccc3c(N(C2CCN(CC(C)NC(=O)c1ccc(cc1)F)CC2)C(=O)N3)c4
InChi:InChI=1S/C22H25FN4O2/c1-15(24-21(28)16-6-8-17(23)9-7-16)14-26-12-10-18(11-13-26)27-20-5-3-2-4-19(20)25-22(27)29/h2-9,15,18H,10-14H2,1H3,(H,24,28)(H,25,29)/t15-/m0/s1
定義日:2019-04-08
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide
LCT
LCT
表記:N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
組成式:C10 H8 N4 O3 S
SMILES:O=C(Nc1nnc(s1)c2ccc([N+]([O-])=O)cc2)C
InChi:InChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15)
定義日:2013-07-24
最終更新日:2020-02-14
公開日:2014-11-05
識別子（ID）:N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
QA7
QA7
表記:5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine
組成式:C16 H22 N5 O9 P
SMILES:CC(C)CC(C(=O)OP(OCC1OC(C(C1O)O)n3cnc2c(N)ncnc23)(=O)O)=O
InChi:InChI=1S/C16H22N5O9P/c1-7(2)3-8(22)16(25)30-31(26,27)28-4-9-11(23)12(24)15(29-9)21-6-20-10-13(17)18-5-19-14(10)21/h5-7,9,11-12,15,23-24H,3-4H2,1-2H3,(H,26,27)(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
定義日:2019-10-09
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:5'-O-{(S)-hydroxy[(4-methyl-2-oxopentanoyl)oxy]phosphoryl}adenosine
MKW
MKW
表記:1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one
組成式:C25 H24 Cl N5 O2
SMILES:CCC(=O)N1CCN2[CH](COc3cnc4cc(c(Cl)cc4c23)c5c(C)ccc6n[nH]cc56)C1
InChi:InChI=1S/C25H24ClN5O2/c1-3-23(32)30-6-7-31-15(12-30)13-33-22-11-27-21-9-16(19(26)8-17(21)25(22)31)24-14(2)4-5-20-18(24)10-28-29-20/h4-5,8-11,15H,3,6-7,12-13H2,1-2H3,(H,28,29)/t15-/m1/s1
定義日:2019-10-17
最終更新日:2020-02-14
公開日:2020-02-19
LEB
LEB
表記:1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine
組成式:C16 H14 Br F3 N2
SMILES:CNCc1ccc2n(CC(F)(F)F)c3cc(Br)ccc3c2c1
InChi:InChI=1S/C16H14BrF3N2/c1-21-8-10-2-5-14-13(6-10)12-4-3-11(17)7-15(12)22(14)9-16(18,19)20/h2-7,21H,8-9H2,1H3
定義日:2019-08-09
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine
LEK
LEK
表記:1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine
組成式:C19 H19 N3 S
SMILES:CCn1c2ccc(CNC)cc2c3ccc(cc13)c4cscn4
InChi:InChI=1S/C19H19N3S/c1-3-22-18-7-4-13(10-20-2)8-16(18)15-6-5-14(9-19(15)22)17-11-23-12-21-17/h4-9,11-12,20H,3,10H2,1-2H3
定義日:2019-08-09
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine
1HF
1HF
表記:(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
組成式:C16 H10 N4 O6 S2
SMILES:O=S(=O)(O)c4ccc3c(C(=NN=C1/S/C(C(=O)N1)=Cc2occc2)/C(=O)N3)c4
InChi:InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6-
定義日:2013-02-06
最終更新日:2020-02-14
公開日:2013-02-22
識別子（ID）:(3E)-3-{(2Z)-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene}-2-oxo-2,3-dihydro-1H-indole-5-sulfonic acid
LSE
LSE
表記:2-(trimethylsilyl)ethyl 4-O-beta-D-galactopyranosyl-6-Se-methyl-6-seleno-beta-D-glucopyranoside
組成式:C18 H36 O10 Se Si
SMILES:O(C1C(OC(OCC[Si](C)(C)C)C(O)C1O)C[Se]C)C2OC(C(O)C(O)C2O)CO
InChi:InChI=1S/C18H36O10SeSi/c1-29-8-10-16(28-18-14(23)12(21)11(20)9(7-19)26-18)13(22)15(24)17(27-10)25-5-6-30(2,3)4/h9-24H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,14-,15-,16-,17-,18+/m1/s1
定義日:2013-12-03
最終更新日:2020-02-14
公開日:2014-11-05
識別子（ID）:2-(trimethylsilyl)ethyl 4-O-beta-D-galactopyranosyl-6-Se-methyl-6-seleno-beta-D-glucopyranoside
QC7
QC7
表記:(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
組成式:C25 H44 O3
SMILES:CC(C(C)CCC(C)=O)C3(C(C)C2C(CC1CC(CCC1(C)C2CC3)O)O)C
InChi:InChI=1S/C25H44O3/c1-15(7-8-16(2)26)17(3)24(5)12-10-21-23(18(24)4)22(28)14-19-13-20(27)9-11-25(19,21)6/h15,17-23,27-28H,7-14H2,1-6H3/t15-,17-,18+,19+,20-,21+,22-,23+,24-,25+/m1/s1
定義日:2019-10-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
H92
H92
表記:4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide
組成式:C18 H18 F N3 O
SMILES:NC(=O)c1ccc(cc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
InChi:InChI=1S/C18H18FN3O/c19-17-15(10-1-3-11(4-2-10)18(20)23)7-12(9-21-17)14-8-13-5-6-16(14)22-13/h1-4,7,9,13-14,16,22H,5-6,8H2,(H2,20,23)/t13-,14+,16+/m0/s1
定義日:2019-01-30
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:4-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]benzamide
SDB
SDB
表記:(4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C7 H13 N3 O3
SMILES:O=C(O)C1NC(=NCC1)C(N)CO
InChi:InChI=1S/C7H13N3O3/c8-4(3-11)6-9-2-1-5(10-6)7(12)13/h4-5,11H,1-3,8H2,(H,9,10)(H,12,13)/t4-,5+/m1/s1
定義日:2008-12-20
最終更新日:2020-02-14
識別子（ID）:(4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid

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件を2024-07-31に公開中

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