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9O4
9O4
表記:(3R,5R)-5-(6-amino-9H-purin-9-yl)oxolan-3-yl dihydrogen phosphate
組成式:C9 H12 N5 O5 P
SMILES:c3nc1c(ncn1C2CC(OP(O)(=O)O)CO2)c(N)n3
InChi:InChI=1S/C9H12N5O5P/c10-8-7-9(12-3-11-8)14(4-13-7)6-1-5(2-18-6)19-20(15,16)17/h3-6H,1-2H2,(H2,10,11,12)(H2,15,16,17)/t5-,6-/m1/s1
定義日:2017-05-19
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(3R,5R)-5-(6-amino-9H-purin-9-yl)oxolan-3-yl dihydrogen phosphate
9O7
9O7
表記:[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
組成式:C9 H14 N5 O12 P3
SMILES:Nc1ncnc2n(cnc12)[CH]3OC[CH](O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3O
InChi:InChI=1S/C9H14N5O12P3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(15)4(1-23-9)24-28(19,20)26-29(21,22)25-27(16,17)18/h2-4,6,9,15H,1H2,(H,19,20)(H,21,22)(H2,10,11,12)(H2,16,17,18)/t4-,6+,9+/m0/s1
定義日:2017-05-19
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:[(3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
9T8
9T8
表記:3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium
組成式:C8 H21 N3 O
SMILES:C[NH+](C)CCCNC(=O)CC[NH3+]
InChi:InChI=1S/C8H19N3O/c1-11(2)7-3-6-10-8(12)4-5-9/h3-7,9H2,1-2H3,(H,10,12)/p+2
定義日:2017-07-10
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-(3-azaniumylpropanoylamino)propyl-dimethyl-azanium
9U2
9U2
表記:5-propan-2-yl-1,3-thiazole-4-carbaldehyde
組成式:C7 H9 N O S
SMILES:CC(C)c1scnc1C=O
InChi:InChI=1S/C7H9NOS/c1-5(2)7-6(3-9)8-4-10-7/h3-5H,1-2H3
定義日:2017-07-12
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:5-propan-2-yl-1,3-thiazole-4-carbaldehyde
B7V
B7V
表記:3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
組成式:C17 H18 Cl N5 O3
SMILES:C(c2cn(C1C(CCOC1)C#N)nc2Nc3cc(OC)c(cc3)Cl)(N)=O
InChi:InChI=1S/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/m1/s1
定義日:2017-08-04
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
BBJ
BBJ
表記:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
組成式:C11 H13 Br F N7 O4 S
SMILES:c1c(cc(Br)c(c1)F)NC(=N/O)c2nonc2NCCNS(N)(=O)=O
InChi:InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)
定義日:2017-08-07
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
A0V
A0V
表記:1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
組成式:C4 H7 B N3 O7 P
SMILES:C(B(OP(O)(O)=O)O)n1nnc(c1)C(O)=O
InChi:InChI=1S/C4H7BN3O7P/c9-4(10)3-1-8(7-6-3)2-5(11)15-16(12,13)14/h1,11H,2H2,(H,9,10)(H2,12,13,14)
定義日:2017-07-05
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
A1J
A1J
表記:3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
組成式:C9 H13 B N O9 P S
SMILES:c1ccc(CS(=O)(NCB(OP(O)(O)=O)O)=O)cc1C(O)=O
InChi:InChI=1S/C9H13BNO9PS/c12-9(13)8-3-1-2-7(4-8)5-22(18,19)11-6-10(14)20-21(15,16)17/h1-4,11,14H,5-6H2,(H,12,13)(H2,15,16,17)
定義日:2017-07-05
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-(5,7,7-trihydroxy-2,2,7-trioxo-6-oxa-2lambda~6~-thia-3-aza-7lambda~5~-phospha-5-boraheptan-1-yl)benzoic acid
A7C
A7C
表記:3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C18 H20 Br N8 O7 P
SMILES:C5(n4c1ncnc(c1c(c2nnn(c2)c3ccc(cc3)Br)n4)N)OC(C(C5O)O)COP(O)(O)O
InChi:InChI=1S/C18H20BrN8O7P/c19-8-1-3-9(4-2-8)26-5-10(23-25-26)13-12-16(20)21-7-22-17(12)27(24-13)18-15(29)14(28)11(34-18)6-33-35(30,31)32/h1-5,7,11,14-15,18,28-32,35H,6H2,(H2,20,21,22)/t11-,14-,15-,18-/m1/s1
定義日:2017-11-01
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
C4J
C4J
表記:(5S)-5-{3-[(3S)-3-amino-3-carboxypropyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-O-phosphono-L-arabinitol
組成式:C14 H22 N3 O11 P
SMILES:C=1N(C(=O)N(CCC(N)C(O)=O)C(C=1C2C(C(C(O2)COP(=O)(O)O)O)O)=O)C
InChi:InChI=1S/C14H22N3O11P/c1-16-4-6(12(20)17(14(16)23)3-2-7(15)13(21)22)11-10(19)9(18)8(28-11)5-27-29(24,25)26/h4,7-11,18-19H,2-3,5,15H2,1H3,(H,21,22)(H2,24,25,26)/t7-,8-,9+,10+,11-/m0/s1
定義日:2017-09-13
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(5S)-5-{3-[(3S)-3-amino-3-carboxypropyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}-2,5-anhydro-1-O-phosphono-L-arabinitol
8QQ
8QQ
表記:3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one
組成式:C29 H31 F3 N6 O3
SMILES:Cn1nc2C(=O)N(CC3(O)CCN(CC3)C(=O)C[CH](c4ccccc4)C(F)(F)F)C=Nc2c1c5ccc(CN)cc5
InChi:InChI=1S/C29H31F3N6O3/c1-36-26(21-9-7-19(16-33)8-10-21)24-25(35-36)27(40)38(18-34-24)17-28(41)11-13-37(14-12-28)23(39)15-22(29(30,31)32)20-5-3-2-4-6-20/h2-10,18,22,41H,11-17,33H2,1H3/t22-/m1/s1
定義日:2017-02-27
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-[4-(aminomethyl)phenyl]-2-methyl-6-[[4-oxidanyl-1-[(3~{R})-4,4,4-tris(fluoranyl)-3-phenyl-butanoyl]piperidin-4-yl]methyl]pyrazolo[4,3-d]pyrimidin-7-one
8RN
8RN
表記:7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
組成式:C22 H24 Br N3 O3 S
SMILES:C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3c(Br)csc3C2=O)c4ccccc4
InChi:InChI=1S/C22H24BrN3O3S/c1-15(16-5-3-2-4-6-16)11-18(27)25-9-7-22(29,8-10-25)13-26-14-24-19-17(23)12-30-20(19)21(26)28/h2-6,12,14-15,29H,7-11,13H2,1H3/t15-/m1/s1
定義日:2017-02-28
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:7-bromanyl-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
8V5
8V5
表記:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
組成式:C12 H13 N3 O5 S2
SMILES:N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCOCC3
InChi:InChI=1S/C12H13N3O5S2/c13-22(17,18)10-2-1-9(21-10)8-7-14-11(20-8)12(16)15-3-5-19-6-4-15/h1-2,7H,3-6H2,(H2,13,17,18)
定義日:2017-03-10
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
8Y4
8Y4
表記:2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
組成式:C14 H14 N6 O2 S
SMILES:c1ccc(cc1)NC(=O)CSc3nc2C(=O)NC(=Nc2n3C)N
InChi:InChI=1S/C14H14N6O2S/c1-20-11-10(12(22)19-13(15)18-11)17-14(20)23-7-9(21)16-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,21)(H3,15,18,19,22)
定義日:2017-03-20
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
8Y7
8Y7
表記:[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
組成式:C8 H9 N5 O3 S
SMILES:c21nc(n(c1N=C(NC2=O)N)C)SCC(O)=O
InChi:InChI=1S/C8H9N5O3S/c1-13-5-4(6(16)12-7(9)11-5)10-8(13)17-2-3(14)15/h2H2,1H3,(H,14,15)(H3,9,11,12,16)
定義日:2017-03-20
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
8YQ
8YQ
表記:(2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
組成式:C36 H35 Cl N2 O7
SMILES:Cc1c(COc2cc(OCc3cccc(CN)c3)c(C[CH]4N[CH](O)C[CH]4C(O)=O)cc2Cl)cccc1c5ccc6OC=COc6c5
InChi:InChI=1S/C36H35ClN2O7/c1-21-25(6-3-7-27(21)24-8-9-31-34(15-24)44-11-10-43-31)20-46-33-17-32(45-19-23-5-2-4-22(12-23)18-38)26(13-29(33)37)14-30-28(36(41)42)16-35(40)39-30/h2-13,15,17,28,30,35,39-40H,14,16,18-20,38H2,1H3,(H,41,42)/t28-,30-,35-/m1/s1
定義日:2017-03-27
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
8YZ
8YZ
表記:(2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid
組成式:C35 H34 N2 O7
SMILES:Cc1cc(CN[CH](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc3cccc(c3C)c4ccc5OCCOc5c4
InChi:InChI=1S/C35H34N2O7/c1-22-13-28(18-37-30(19-38)35(39)40)33(43-20-25-6-3-5-24(14-25)17-36)16-32(22)44-21-27-7-4-8-29(23(27)2)26-9-10-31-34(15-26)42-12-11-41-31/h3-10,13-16,30,37-38H,11-12,18-21H2,1-2H3,(H,39,40)/t30-/m1/s1
定義日:2017-03-28
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid
9GM
9GM
表記:2-amino-9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-xylofuranosyl}-1,9-dihydro-6H-purin-6-one
組成式:C10 H17 N6 O13 P3
SMILES:C2(=Nc1n(cnc1C(=O)N2)C3OC(C(O)C3O)COP(=O)(OP(O)(=O)NP(O)(=O)O)O)N
InChi:InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5+,6-,9+/m0/s1
定義日:2017-05-10
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:2-amino-9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-xylofuranosyl}-1,9-dihydro-6H-purin-6-one
E1D
E1D
表記:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
組成式:C15 H15 F2 N5 O2
SMILES:c13N(C(=O)C(C)N(c1nc(Nc2cc(c(c(F)c2)O)F)nc3)C)C
InChi:InChI=1S/C15H15F2N5O2/c1-7-14(24)22(3)11-6-18-15(20-13(11)21(7)2)19-8-4-9(16)12(23)10(17)5-8/h4-7,23H,1-3H3,(H,18,19,20)/t7-/m1/s1
定義日:2017-11-22
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one
AGJ
AGJ
表記:N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide
組成式:C18 H20 N2 O4
SMILES:O=C(Cc1ccccc1)N(Cc2ccc(C(=O)NO)cc2)CCO
InChi:InChI=1S/C18H20N2O4/c21-11-10-20(17(22)12-14-4-2-1-3-5-14)13-15-6-8-16(9-7-15)18(23)19-24/h1-9,21,24H,10-13H2,(H,19,23)
定義日:2017-07-17
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide
AH4
AH4
表記:2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
組成式:C24 H27 N5 O3
SMILES:N(O)C(CCCCCCNC(c3cnc(N(c1ccccc1)c2ccccc2)nc3)=O)=O
InChi:InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
定義日:2017-07-17
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:2-(diphenylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
AH7
AH7
表記:2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide
組成式:C17 H18 F2 N4 O2
SMILES:C2(Nc1ncc(cn1)C(NO)=O)(CCC(CC2)(F)F)c3ccccc3
InChi:InChI=1S/C17H18F2N4O2/c18-17(19)8-6-16(7-9-17,13-4-2-1-3-5-13)22-15-20-10-12(11-21-15)14(24)23-25/h1-5,10-11,25H,6-9H2,(H,23,24)(H,20,21,22)
定義日:2017-07-17
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:2-[(4,4-difluoro-1-phenylcyclohexyl)amino]-N-hydroxypyrimidine-5-carboxamide
DL1
DL1
表記:N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
組成式:C20 H21 N5 O3
SMILES:C1COCCN1c2ccc(c(c2)OC)NC(=O)c3cccc(n3)c4nncc4
InChi:InChI=1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26)
定義日:2017-10-30
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
M1Y
M1Y
表記:(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol
組成式:C10 H15 N2 O9 P
SMILES:CN2C(=O)NC(=O)C(C1C(O)C(O)C(COP(=O)(O)O)O1)=C2
InChi:InChI=1S/C10H15N2O9P/c1-12-2-4(9(15)11-10(12)16)8-7(14)6(13)5(21-8)3-20-22(17,18)19/h2,5-8,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6+,7-,8+/m1/s1
定義日:2017-09-13
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:(1S)-1,4-anhydro-1-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-xylitol
6DL
6DL
表記:5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
組成式:C14 H9 Br F N3 O3
SMILES:Oc1cc(O)c(cc1Br)C2=NNC(=O)N2c3ccccc3F
InChi:InChI=1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)
定義日:2016-03-30
最終更新日:2017-12-01
公開日:2017-12-06
識別子（ID）:3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazol-5-one

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件を2024-08-21に公開中

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