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9ZA
9ZA
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
組成式:C14 H21 N6 O8 P
SMILES:OP(=O)(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)NC(C(OC)=O)C
InChi:InChI=1S/C14H21N6O8P/c1-6(14(23)26-2)19-29(24,25)27-3-7-9(21)10(22)13(28-7)20-5-18-8-11(15)16-4-17-12(8)20/h4-7,9-10,13,21-22H,3H2,1-2H3,(H2,15,16,17)(H2,19,24,25)/t6-,7+,9+,10+,13+/m0/s1
定義日:2017-06-28
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:methyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoate (non-preferred name)
9ZD
9ZD
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
組成式:C14 H21 N6 O8 P
SMILES:OP(=O)(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)NC(C)C(=O)OC
InChi:InChI=1S/C14H21N6O8P/c1-6(14(23)26-2)19-29(24,25)27-3-7-9(21)10(22)13(28-7)20-5-18-8-11(15)16-4-17-12(8)20/h4-7,9-10,13,21-22H,3H2,1-2H3,(H2,15,16,17)(H2,19,24,25)/t6-,7-,9-,10-,13-/m1/s1
定義日:2017-06-28
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:methyl (2R)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoate (non-preferred name)
A0W
A0W
表記:2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
組成式:C19 H27 N3 O6
SMILES:OC(=O)CNC(=O)C1=C(O)N(C2CCCCC2)C(=O)N(C3CCCCC3)C1=O
InChi:InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,26H,1-11H2,(H,20,25)(H,23,24)
定義日:2017-08-09
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
A1H
A1H
表記:2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one
組成式:C13 H14 N8 O2
SMILES:O=C1N(NC=C1n2ccnn2)c3cc(ncn3)N4CCOCC4
InChi:InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
定義日:2017-08-09
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(1,2,3-triazol-1-yl)-1~{H}-pyrazol-3-one
PO7
PO7
表記:(6Z)-3-[[2,5-bis(fluoranyl)phenyl]methylidene]-6-[(4-tert-butyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
組成式:C19 H18 F2 N4 O2
SMILES:CC(C)(C)c1nc[nH]c1C=C2NC(=O)C(NC2=O)=Cc3cc(F)ccc3F
InChi:InChI=1S/C19H18F2N4O2/c1-19(2,3)16-13(22-9-23-16)8-15-18(27)24-14(17(26)25-15)7-10-6-11(20)4-5-12(10)21/h4-9H,1-3H3,(H,22,23)(H,24,27)(H,25,26)/b14-7?,15-8-
定義日:2017-05-16
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:(6~{Z})-3-[[2,5-bis(fluoranyl)phenyl]methylidene]-6-[(4-~{tert}-butyl-1~{H}-imidazol-5-yl)methylidene]piperazine-2,5-dione
8OV
8OV
表記:N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide
組成式:C27 H30 F3 N7 O3
SMILES:n1cc(c(nc1Nc2c(cc(cc2)N3CCN(C(=O)C)CC3)OC)Nc4cccc(c4)NC(CC)=O)C(F)(F)F
InChi:InChI=1S/C27H30F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h5-9,14-16H,4,10-13H2,1-3H3,(H,32,39)(H2,31,33,34,35)
定義日:2017-02-23
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide
8WK
8WK
表記:5-[[1-[(3~{S})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol-1-yl)butanoyl]-4-oxidanyl-piperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one
組成式:C24 H23 F4 N7 O3
SMILES:OC1(CCN(CC1)C(=O)C[CH](C(F)F)n2ccc(F)n2)CN3C=Nc4n(ncc4C3=O)c5ccc(F)cc5
InChi:InChI=1S/C24H23F4N7O3/c25-15-1-3-16(4-2-15)35-22-17(12-30-35)23(37)33(14-29-22)13-24(38)6-9-32(10-7-24)20(36)11-18(21(27)28)34-8-5-19(26)31-34/h1-5,8,12,14,18,21,38H,6-7,9-11,13H2/t18-/m0/s1
定義日:2017-03-17
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:5-[[1-[(3~{S})-4,4-bis(fluoranyl)-3-(3-fluoranylpyrazol-1-yl)butanoyl]-4-oxidanyl-piperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-one
8WN
8WN
表記:~{N}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbonylphenyl]phenyl]ethanesulfonamide
組成式:C27 H30 N6 O5 S
SMILES:CC[S](=O)(=O)Nc1ccccc1c2ccc(cc2)C(=O)N3CCC(O)(CC3)CN4C=Nc5n(C)ncc5C4=O
InChi:InChI=1S/C27H30N6O5S/c1-3-39(37,38)30-23-7-5-4-6-21(23)19-8-10-20(11-9-19)25(34)32-14-12-27(36,13-15-32)17-33-18-28-24-22(26(33)35)16-29-31(24)2/h4-11,16,18,30,36H,3,12-15,17H2,1-2H3
定義日:2017-03-17
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:~{N}-[2-[4-[4-[(1-methyl-4-oxidanylidene-pyrazolo[3,4-d]pyrimidin-5-yl)methyl]-4-oxidanyl-piperidin-1-yl]carbonylphenyl]phenyl]ethanesulfonamide
8YM
8YM
表記:2-[(2-acetylphenyl)sulfanyl]benzoic acid
組成式:C15 H12 O3 S
SMILES:c1ccc(c(c1)Sc2c(cccc2)C(O)=O)C(C)=O
InChi:InChI=1S/C15H12O3S/c1-10(16)11-6-2-4-8-13(11)19-14-9-5-3-7-12(14)15(17)18/h2-9H,1H3,(H,17,18)
定義日:2017-03-20
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:2-[(2-acetylphenyl)sulfanyl]benzoic acid
90D
90D
表記:methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate
組成式:C30 H42 F N3 O4
SMILES:CCc3cccc(c1c(cccc1F)C(CCCNC(=O)OC)(O)C2CCCN(C2)C(=O)CCCNC)c3
InChi:InChI=1S/C30H42FN3O4/c1-4-22-10-5-11-23(20-22)28-25(13-6-14-26(28)31)30(37,16-9-18-33-29(36)38-3)24-12-8-19-34(21-24)27(35)15-7-17-32-2/h5-6,10-11,13-14,20,24,32,37H,4,7-9,12,15-19,21H2,1-3H3,(H,33,36)/t24-,30+/m1/s1
定義日:2017-03-24
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl}butyl]carbamate
981
981
表記:6-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C25 H23 Cl2 F N6 O
SMILES:c1(ccc(c(c1)Cl)C=2C(=O)N(c3c(C=2)cnc(n3)Nc5cc(F)c(N4CCNCC4)cc5)CC)Cl
InChi:InChI=1S/C25H23Cl2FN6O/c1-2-34-23-15(11-19(24(34)35)18-5-3-16(26)12-20(18)27)14-30-25(32-23)31-17-4-6-22(21(28)13-17)33-9-7-29-8-10-33/h3-6,11-14,29H,2,7-10H2,1H3,(H,30,31,32)
定義日:2017-04-06
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:6-(2,4-dichlorophenyl)-8-ethyl-2-{[3-fluoro-4-(piperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
9G7
9G7
表記:methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate
組成式:C32 H44 F N3 O4
SMILES:c3(c(c(C(C1CN(CCC1)C(=O)CC2CCNCC2)(CCCNC(OC)=O)O)ccc3)c4cccc(CC)c4)F
InChi:InChI=1S/C32H44FN3O4/c1-3-23-8-4-9-25(20-23)30-27(11-5-12-28(30)33)32(39,15-7-16-35-31(38)40-2)26-10-6-19-36(22-26)29(37)21-24-13-17-34-18-14-24/h4-5,8-9,11-12,20,24,26,34,39H,3,6-7,10,13-19,21-22H2,1-2H3,(H,35,38)/t26-,32+/m1/s1
定義日:2017-05-09
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:methyl [(4S)-4-(3'-ethyl-6-fluoro[1,1'-biphenyl]-2-yl)-4-hydroxy-4-{(3R)-1-[(piperidin-4-yl)acetyl]piperidin-3-yl}butyl]carbamate
AQV
AQV
表記:2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione
組成式:C22 H22 N2 O3
SMILES:c12c(cccc1)C(N(C2=O)CC(N3c4c(C(CC3(C)C)C)cccc4)=O)=O
InChi:InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
定義日:2017-07-24
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione
B2E
B2E
表記:(6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)glycine
組成式:C9 H11 N3 O6
SMILES:CN1C(=C(C(=O)NCC(O)=O)C(=O)N(C)C1=O)O
InChi:InChI=1S/C9H11N3O6/c1-11-7(16)5(6(15)10-3-4(13)14)8(17)12(2)9(11)18/h16H,3H2,1-2H3,(H,10,15)(H,13,14)
定義日:2017-09-06
最終更新日:2017-10-13
公開日:2017-10-18
識別子（ID）:2-[[1,3-dimethyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
VC1
VC1
表記:methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate
組成式:C23 H20 Cl F O4
SMILES:Oc1c(c(c(c(c1)O)Cl)CCc2ccccc2Cc3ccc(cc3)F)C(OC)=O
InChi:InChI=1S/C23H20ClFO4/c1-29-23(28)21-18(22(24)20(27)13-19(21)26)11-8-15-4-2-3-5-16(15)12-14-6-9-17(25)10-7-14/h2-7,9-10,13,26-27H,8,11-12H2,1H3
定義日:2017-08-17
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:methyl 3-chloro-2-(2-{2-[(4-fluorophenyl)methyl]phenyl}ethyl)-4,6-dihydroxybenzoate
VC5
VC5
表記:methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
組成式:C23 H21 Cl O4
SMILES:Oc3cc(O)c(Cl)c(CCc1c(cccc1)Cc2ccccc2)c3C(OC)=O
InChi:InChI=1S/C23H21ClO4/c1-28-23(27)21-18(22(24)20(26)14-19(21)25)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,14,25-26H,11-13H2,1H3
定義日:2017-08-17
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
7A6
7A6
表記:(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol
組成式:C14 H21 N5 O2 S
SMILES:OC1C(CSCCC)NC(C1O)c3c2ncnc(c2nc3)N
InChi:InChI=1S/C14H21N5O2S/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18)/t8-,10+,12-,13+/m1/s1
定義日:2016-09-20
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:(2S,3S,4R,5S)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[(propylsulfanyl)methyl]pyrrolidine-3,4-diol
7AJ
7AJ
表記:4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine
組成式:C24 H28 Cl N5 O2
SMILES:C1N(CCN(C1)C)CCn2cc(c3c2cc(c(c3)OC)OC)c5cc4c(nccc4Cl)n5
InChi:InChI=1S/C24H28ClN5O2/c1-28-6-8-29(9-7-28)10-11-30-15-18(16-13-22(31-2)23(32-3)14-21(16)30)20-12-17-19(25)4-5-26-24(17)27-20/h4-5,12-15H,6-11H2,1-3H3,(H,26,27)
定義日:2016-09-22
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine
7AU
7AU
表記:(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
組成式:C25 H25 Cl N4 O
SMILES:C1CNCCN1c2ccc(cc2)c4n(C)c3c(c(ccn3)Cl)c4c5ccc(cc5)CO
InChi:InChI=1S/C25H25ClN4O/c1-29-24(19-6-8-20(9-7-19)30-14-12-27-13-15-30)22(18-4-2-17(16-31)3-5-18)23-21(26)10-11-28-25(23)29/h2-11,27,31H,12-16H2,1H3
定義日:2016-09-26
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:(4-{4-chloro-1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)methanol
7EX
7EX
表記:(1R,6S)-7-oxabicyclo[4.1.0]heptane
組成式:C6 H10 O
SMILES:C12CCCCC1O2
InChi:InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2/t5-,6+
定義日:2016-10-17
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:(1R,6S)-7-oxabicyclo[4.1.0]heptane
7F2
7F2
表記:(2R)-octane-1,2-diol
組成式:C8 H18 O2
SMILES:CCCCCCC(CO)O
InChi:InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1
定義日:2016-10-17
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:(2R)-octane-1,2-diol
7FT
7FT
表記:4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
組成式:C22 H22 Cl N5 O
SMILES:COc1c(C)cnc(Cn2cc(Cc3ccccc3)c4c(Cl)nc(N)nc24)c1C
InChi:InChI=1S/C22H22ClN5O/c1-13-10-25-17(14(2)19(13)29-3)12-28-11-16(9-15-7-5-4-6-8-15)18-20(23)26-22(24)27-21(18)28/h4-8,10-11H,9,12H2,1-3H3,(H2,24,26,27)
定義日:2016-10-19
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:4-chloranyl-7-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]-5-(phenylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
7GK
7GK
表記:2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
組成式:C18 H17 N5
SMILES:C1N(CCNC1)c2ccc(cc2)c4cc3c(nccc3C#N)n4
InChi:InChI=1S/C18H17N5/c19-12-14-5-6-21-18-16(14)11-17(22-18)13-1-3-15(4-2-13)23-9-7-20-8-10-23/h1-6,11,20H,7-10H2,(H,21,22)
定義日:2016-10-20
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
9MN
9MN
表記:(2~{S})-2-azanyl-6-(6-bromanylhexanoylamino)hexanoic acid
組成式:C12 H23 Br N2 O3
SMILES:N[CH](CCCCNC(=O)CCCCCBr)C(O)=O
InChi:InChI=1S/C12H23BrN2O3/c13-8-4-1-2-7-11(16)15-9-5-3-6-10(14)12(17)18/h10H,1-9,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
定義日:2017-06-08
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:(2~{S})-2-azanyl-6-(6-bromanylhexanoylamino)hexanoic acid
LPI
LPI
表記:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-methionine
組成式:C13 H21 N2 O7 P S
SMILES:O=P(O)(O)OCc1cnc(c(c1CNC(CCSC)C(O)=O)O)C
InChi:InChI=1S/C13H21N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
定義日:2016-11-21
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-methionine

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件を2024-09-11に公開中

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