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OY9
OY9
表記:3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
組成式:C22 H19 Cl N4 O
SMILES:Clc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChi:InChI=1S/C22H19ClN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
定義日:2022-05-19
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
R5K
R5K
表記:N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide
組成式:C26 H40 Cl N7 O3
SMILES:Clc1ccc(cc1)NC(=O)C(=O)NC1CCC2(CCCCC2)N(C1)CCNC(=O)CCCCNC(=N)N
InChi:InChI=1S/C26H40ClN7O3/c27-19-7-9-20(10-8-19)32-23(36)24(37)33-21-11-14-26(12-3-1-4-13-26)34(18-21)17-16-30-22(35)6-2-5-15-31-25(28)29/h7-10,21H,1-6,11-18H2,(H,30,35)(H,32,36)(H,33,37)(H4,28,29,31)/t21-/m1/s1
定義日:2022-06-20
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide
OA9
OA9
表記:Mesaconyl Coenzme A
組成式:C26 H40 N7 O19 P3 S
SMILES:CC(=CC(O)=O)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1
別名:(~{E})-4-[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]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid
定義日:2022-09-01
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(~{E})-4-[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]ethylsulfanyl]-3-methyl-4-oxidanylidene-but-2-enoic acid
SGU
SGU
表記:(5S)-5-methyloxolane-2,2-diol
組成式:C5 H10 O3
SMILES:CC1CCC(O)(O)O1
InChi:InChI=1S/C5H10O3/c1-4-2-3-5(6,7)8-4/h4,6-7H,2-3H2,1H3/t4-/m0/s1
定義日:2022-07-01
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(5S)-5-methyloxolane-2,2-diol
SJ3
SJ3
表記:(4R)-4-hydroxypentanoic acid
組成式:C5 H10 O3
SMILES:O=C(O)CCC(C)O
InChi:InChI=1S/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
定義日:2022-07-05
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(4R)-4-hydroxypentanoic acid
SJI
SJI
表記:N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
組成式:C24 H36 N4 O2
SMILES:CCNC(=O)c1cc2nc(C)n(C3CCN(CC4(O)CCCCC4)CC3C)c2cc1
InChi:InChI=1S/C24H36N4O2/c1-4-25-23(29)19-8-9-22-20(14-19)26-18(3)28(22)21-10-13-27(15-17(21)2)16-24(30)11-6-5-7-12-24/h8-9,14,17,21,30H,4-7,10-13,15-16H2,1-3H3,(H,25,29)/t17-,21-/m0/s1
定義日:2022-07-06
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-ethyl-1-{(3S,4S)-1-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidin-4-yl}-2-methyl-1H-benzimidazole-5-carboxamide
Q8C
Q8C
表記:N-benzyladenosine
組成式:C17 H19 N5 O4
SMILES:OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O
InChi:InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
定義日:2022-06-01
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-benzyladenosine
Q8L
Q8L
表記:Piclidenoson
組成式:C18 H19 I N6 O4
SMILES:Ic1cccc(c1)CNc1ncnc2c1ncn2C1OC(C(O)C1O)C(=O)NC
InChi:InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
定義日:2022-06-01
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-N-methyloxolane-2-carboxamide (non-preferred name)
Q8R
Q8R
表記:N-(2-phenylethyl)adenosine
組成式:C18 H21 N5 O4
SMILES:OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O
InChi:InChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
定義日:2022-06-01
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-(2-phenylethyl)adenosine
Q8Y
Q8Y
表記:N-(3-phenylpropyl)adenosine
組成式:C19 H23 N5 O4
SMILES:OCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O
InChi:InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
定義日:2022-06-01
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-(3-phenylpropyl)adenosine
Q9W
Q9W
表記:N-(4-phenylbutyl)adenosine
組成式:C20 H25 N5 O4
SMILES:OCC1OC(n2cnc3c(NCCCCc4ccccc4)ncnc32)C(O)C1O
InChi:InChI=1S/C20H25N5O4/c26-10-14-16(27)17(28)20(29-14)25-12-24-15-18(22-11-23-19(15)25)21-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,26-28H,4-5,8-10H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
定義日:2022-06-03
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-(4-phenylbutyl)adenosine
QA2
QA2
表記:N-[2-(4-aminophenyl)ethyl]adenosine
組成式:C18 H22 N6 O4
SMILES:Nc1ccc(cc1)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
定義日:2022-06-03
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-[2-(4-aminophenyl)ethyl]adenosine
QA6
QA6
表記:N-[3-(4-hydroxyphenyl)propyl]adenosine
組成式:C19 H23 N5 O5
SMILES:Oc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C19H23N5O5/c25-8-13-15(27)16(28)19(29-13)24-10-23-14-17(21-9-22-18(14)24)20-7-1-2-11-3-5-12(26)6-4-11/h3-6,9-10,13,15-16,19,25-28H,1-2,7-8H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
定義日:2022-06-03
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-[3-(4-hydroxyphenyl)propyl]adenosine
PJF
PJF
表記:3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile
組成式:C24 H22 Cl N5 O
SMILES:Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChi:InChI=1S/C24H22ClN5O/c25-20-6-4-17(5-7-20)15-30-23(31)21-16-28(14-19-3-1-2-18(12-19)13-26)10-8-22(21)29-11-9-27-24(29)30/h1-7,12H,8-11,14-16H2
定義日:2022-05-26
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile
LDI
LDI
表記:1-[2-(benzylamino)ethyl]-N-hydroxypiperidine-4-carboxamide
組成式:C15 H23 N3 O2
SMILES:ONC(=O)C1CCN(CCNCc2ccccc2)CC1
InChi:InChI=1S/C15H23N3O2/c19-15(17-20)14-6-9-18(10-7-14)11-8-16-12-13-4-2-1-3-5-13/h1-5,14,16,20H,6-12H2,(H,17,19)
定義日:2022-03-02
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:1-[2-(benzylamino)ethyl]-N-hydroxypiperidine-4-carboxamide
UEL
UEL
表記:(7R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6,7-dihydro-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
組成式:C9 H14 N5 O7 P
SMILES:O=P(O)(O)OCC1OC(CC1O)n1nnc2c1N=CNC2O
InChi:InChI=1S/C9H14N5O7P/c15-4-1-6(21-5(4)2-20-22(17,18)19)14-8-7(12-13-14)9(16)11-3-10-8/h3-6,9,15-16H,1-2H2,(H,10,11)(H2,17,18,19)/t4-,5+,6+,9+/m0/s1
定義日:2022-08-17
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:(7R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6,7-dihydro-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
P3O
P3O
表記:3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile
組成式:C23 H21 Cl N4 O2
SMILES:Clc1ccc(cc1)CN1C(=O)C=2CN(CCC=2N(C)C1=O)Cc1cccc(C#N)c1
InChi:InChI=1S/C23H21ClN4O2/c1-26-21-9-10-27(13-18-4-2-3-17(11-18)12-25)15-20(21)22(29)28(23(26)30)14-16-5-7-19(24)8-6-16/h2-8,11H,9-10,13-15H2,1H3
定義日:2022-05-24
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile
P4I
P4I
表記:3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
組成式:C22 H19 Br N4 O
SMILES:Brc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChi:InChI=1S/C22H19BrN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
定義日:2022-05-24
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
S9C
S9C
表記:7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole
組成式:C16 H10 F N3
SMILES:Fc1ccc(cn1)c2ccc3c([nH]c4ccncc34)c2
InChi:InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H
定義日:2022-12-14
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:7-(6-fluoranylpyridin-3-yl)-5~{H}-pyrido[4,3-b]indole
T83
T83
表記:7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
組成式:C10 H8 O4
SMILES:COc1cc2C=CC(=O)Oc2cc1O
InChi:InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
定義日:2022-07-20
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
T8Q
T8Q
表記:N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
組成式:C23 H36 N6 O6
SMILES:CC(C)(C)OC(=O)N1CCC(CC1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C23H36N6O6/c1-23(2,3)35-22(33)28-9-6-14(7-10-28)5-4-8-24-19-16-20(26-12-25-19)29(13-27-16)21-18(32)17(31)15(11-30)34-21/h12-15,17-18,21,30-32H,4-11H2,1-3H3,(H,24,25,26)/t15-,17-,18-,21-/m1/s1
定義日:2022-07-20
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-{3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propyl}adenosine
T96
T96
表記:N-[(4-aminophenyl)methyl]adenosine
組成式:C17 H20 N6 O4
SMILES:Nc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
定義日:2022-07-20
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-[(4-aminophenyl)methyl]adenosine
T9I
T9I
表記:N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
組成式:C19 H21 N5 O4
SMILES:OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O)C1O
InChi:InChI=1S/C19H21N5O4/c25-7-13-15(26)16(27)19(28-13)24-9-22-14-17(20-8-21-18(14)24)23-12-6-5-10-3-1-2-4-11(10)12/h1-4,8-9,12-13,15-16,19,25-27H,5-7H2,(H,20,21,23)/t12-,13-,15-,16-,19-/m1/s1
定義日:2022-07-20
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-[(1R)-2,3-dihydro-1H-inden-1-yl]adenosine
T9R
T9R
表記:N-[(4-hydroxyphenyl)methyl]adenosine
組成式:C17 H19 N5 O5
SMILES:Oc1ccc(cc1)CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
定義日:2022-07-20
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-[(4-hydroxyphenyl)methyl]adenosine
TAI
TAI
表記:N-[3-(4-aminophenyl)propyl]adenosine
組成式:C19 H24 N6 O4
SMILES:Nc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:InChI=1S/C19H24N6O4/c20-12-5-3-11(4-6-12)2-1-7-21-17-14-18(23-9-22-17)25(10-24-14)19-16(28)15(27)13(8-26)29-19/h3-6,9-10,13,15-16,19,26-28H,1-2,7-8,20H2,(H,21,22,23)/t13-,15-,16-,19-/m1/s1
定義日:2022-07-20
最終更新日:2023-01-06
公開日:2023-01-11
識別子（ID）:N-[3-(4-aminophenyl)propyl]adenosine

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