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F8Z
F8Z
表記:1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
組成式:C32 H38 N4 O7
SMILES:COc1ccc(NC(=O)Nc2ccc3O[CH](CN(C)Cc4ccc5OCOc5c4)[CH](C)CN([CH](C)CO)C(=O)c3c2)cc1
InChi:InChI=1S/C32H38N4O7/c1-20-15-36(21(2)18-37)31(38)26-14-24(34-32(39)33-23-6-9-25(40-4)10-7-23)8-12-27(26)43-30(20)17-35(3)16-22-5-11-28-29(13-22)42-19-41-28/h5-14,20-21,30,37H,15-19H2,1-4H3,(H2,33,34,39)/t20-,21-,30-/m0/s1
定義日:2018-06-10
最終更新日:2019-05-10
公開日:2019-05-15
識別子（ID）:1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
FKB
FKB
表記:(2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide
組成式:C14 H19 N9 O
SMILES:NC(=O)[CH](Cc1nn2c(N)nc(NC3CCCCC3)nc2n1)C#N
InChi:InChI=1S/C14H19N9O/c15-7-8(11(16)24)6-10-19-14-21-13(20-12(17)23(14)22-10)18-9-4-2-1-3-5-9/h8-9H,1-6H2,(H2,16,24)(H3,17,18,19,20,21,22)/t8-/m1/s1
定義日:2018-07-16
最終更新日:2019-05-10
公開日:2019-05-15
識別子（ID）:(2~{R})-3-[7-azanyl-5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]-2-cyano-propanamide
HRE
HRE
表記:4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
組成式:C27 H25 Cl N8 O3
SMILES:COc1nc(ncc1n2nc3C(=O)N([CH](c4ccc(cc4)C#N)c3c2C(C)C)C5=CC(=CNC5=O)Cl)N(C)C
InChi:InChI=1S/C27H25ClN8O3/c1-14(2)22-20-21(33-36(22)19-13-31-27(34(3)4)32-25(19)39-5)26(38)35(18-10-17(28)12-30-24(18)37)23(20)16-8-6-15(11-29)7-9-16/h6-10,12-14,23H,1-5H3,(H,30,37)/t23-/m0/s1
定義日:2018-12-17
最終更新日:2019-05-10
公開日:2019-05-15
識別子（ID）:4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
HRH
HRH
表記:(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
組成式:C21 H18 Cl2 F N3 O
SMILES:CC(C)c1n[nH]c2C(=O)N([CH](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F
InChi:InChI=1S/C21H18Cl2FN3O/c1-10(2)18-16-19(26-25-18)21(28)27(15-6-4-5-14(23)17(15)24)20(16)13-8-7-12(22)9-11(13)3/h4-10,20H,1-3H3,(H,25,26)/t20-/m0/s1
定義日:2018-12-18
最終更新日:2019-05-10
公開日:2019-05-15
識別子（ID）:(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
HRT
HRT
表記:(4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
組成式:C28 H27 Cl2 N5 O3
SMILES:COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](C)c4cccc(Cl)c4)[CH](c5ccc(Cl)cc5)c3n2C(C)C
InChi:InChI=1S/C28H27Cl2N5O3/c1-15(2)34-24-22(32-25(34)21-14-31-28(38-5)33-26(21)37-4)27(36)35(16(3)18-7-6-8-20(30)13-18)23(24)17-9-11-19(29)12-10-17/h6-16,23H,1-5H3/t16-,23-/m0/s1
定義日:2018-12-18
最終更新日:2019-05-10
公開日:2019-05-15
識別子（ID）:(4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
ZZD
ZZD
表記:S-TRITYL-L-CYSTEINE
組成式:C22 H21 N O2 S
SMILES:O=C(O)C(N)CSC(c1ccccc1)(c2ccccc2)c3ccccc3
InChi:InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
定義日:2009-07-23
最終更新日:2019-05-07
識別子（ID）:S-trityl-L-cysteine
T0I
T0I
表記:(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
組成式:C12 H13 N3 O4
SMILES:N[CH](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O
InChi:InChI=1S/C12H13N3O4/c13-8(12(18)19)3-7-4-9(11(17)5-10(7)16)15-2-1-14-6-15/h1-2,4-6,8,16-17H,3,13H2,(H,18,19)/t8-/m0/s1
定義日:2011-01-31
最終更新日:2019-05-07
識別子（ID）:(2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
SXE
SXE
表記:O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
組成式:C8 H19 N2 O5 P
SMILES:O=P(OCC)(OCC(N)C(=O)O)NC(C)C
InChi:InChI=1S/C8H19N2O5P/c1-4-14-16(13,10-6(2)3)15-5-7(9)8(11)12/h6-7H,4-5,9H2,1-3H3,(H,10,13)(H,11,12)/t7-,16-/m0/s1
定義日:2007-02-13
最終更新日:2019-05-06
識別子（ID）:O-{(S)-ethoxy[(1-methylethyl)amino]phosphoryl}-L-serine
JRW
JRW
表記:(1~{S},10~{S})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one
組成式:C19 H26 N2 O2
SMILES:CC(C)[C]12C[C](O)(N(C3CCC3)C1=O)c4ccc(C)cc4CN2
InChi:InChI=1S/C19H26N2O2/c1-12(2)18-11-19(23,21(17(18)22)15-5-4-6-15)16-8-7-13(3)9-14(16)10-20-18/h7-9,12,15,20,23H,4-6,10-11H2,1-3H3/t18-,19-/m0/s1
定義日:2019-03-22
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:(1~{S},10~{S})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one
JSB
JSB
表記:(1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one
組成式:C17 H22 N2 O2
SMILES:CC(C)[C]12C[C](O)(N(C3CC3)C1=O)c4ccccc4CN2
InChi:InChI=1S/C17H22N2O2/c1-11(2)16-10-17(21,19(15(16)20)13-7-8-13)14-6-4-3-5-12(14)9-18-16/h3-6,11,13,18,21H,7-10H2,1-2H3/t16-,17-/m0/s1
定義日:2019-03-22
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:(1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one
LDD
LDD
表記:(azepan-1-yl)(4-methoxyphenyl)methanone
組成式:C14 H19 N O2
SMILES:N1(CCCCCC1)C(c2ccc(cc2)OC)=O
InChi:InChI=1S/C14H19NO2/c1-17-13-8-6-12(7-9-13)14(16)15-10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3
定義日:2019-02-22
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:(azepan-1-yl)(4-methoxyphenyl)methanone
LDJ
LDJ
表記:2-methyl-N-{5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2(3H)-ylidene}propanamide
組成式:C10 H15 N3 O2 S
SMILES:N(/C(C(C)C)=O)=C2NN=C(C1OCCC1)S2
InChi:InChI=1S/C10H15N3O2S/c1-6(2)8(14)11-10-13-12-9(16-10)7-4-3-5-15-7/h6-7H,3-5H2,1-2H3,(H,11,13,14)/t7-/m0/s1
定義日:2019-02-22
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:2-methyl-N-{5-[(2S)-oxolan-2-yl]-1,3,4-thiadiazol-2(3H)-ylidene}propanamide
LES
LES
表記:(3S)-N-(pyrimidin-2-yl)azepan-3-amine
組成式:C10 H16 N4
SMILES:N(C1CNCCCC1)c2ncccn2
InChi:InChI=1S/C10H16N4/c1-2-5-11-8-9(4-1)14-10-12-6-3-7-13-10/h3,6-7,9,11H,1-2,4-5,8H2,(H,12,13,14)/t9-/m0/s1
定義日:2019-02-22
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:(3S)-N-(pyrimidin-2-yl)azepan-3-amine
LEY
LEY
表記:N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide
組成式:C14 H16 F N3 O
SMILES:n2c(C(NCc1ccc(cc1)F)=O)cnc2C(C)C
InChi:InChI=1S/C14H16FN3O/c1-9(2)13-16-8-12(18-13)14(19)17-7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)
定義日:2019-02-22
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide
LF4
LF4
表記:N-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
組成式:C14 H16 F N3 O
SMILES:n1c(cc(n1)C(C)C)C(NCc2ccc(cc2)F)=O
InChi:InChI=1S/C14H16FN3O/c1-9(2)12-7-13(18-17-12)14(19)16-8-10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,19)(H,17,18)
定義日:2019-02-22
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:N-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
LJ7
LJ7
表記:N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide
組成式:C14 H16 F N3 O
SMILES:n1(nc(cc1)C(NCc2ccc(cc2)F)=O)C(C)C
InChi:InChI=1S/C14H16FN3O/c1-10(2)18-8-7-13(17-18)14(19)16-9-11-3-5-12(15)6-4-11/h3-8,10H,9H2,1-2H3,(H,16,19)
定義日:2019-02-22
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:N-[(4-fluorophenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide
M5J
M5J
表記:1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
組成式:C15 H20 F N O
SMILES:c2cc(cc(C1N(CCC1)C(C(C)(C)C)=O)c2)F
InChi:InChI=1S/C15H20FNO/c1-15(2,3)14(18)17-9-5-8-13(17)11-6-4-7-12(16)10-11/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1
定義日:2019-03-26
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
FFH
FFH
表記:3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide
組成式:C29 H45 N5 O10 S
SMILES:NCOCCOCCOCCOCCOCCC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1
InChi:InChI=1S/C29H45N5O10S/c30-23-43-22-21-42-20-19-41-18-17-40-16-15-39-14-11-28(35)32-12-1-2-13-44-26-7-3-24(4-8-26)33-29(36)34-25-5-9-27(10-6-25)45(31,37)38/h3-10H,1-2,11-23,30H2,(H,32,35)(H2,31,37,38)(H2,33,34,36)
定義日:2018-06-27
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide
EWE
EWE
表記:[(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium
組成式:C19 H23 N5 O6 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=NNC(=O)[CH]([NH3+])Cc2c[nH]c3ccccc23)c1O
InChi:InChI=1S/C19H22N5O6P/c1-11-18(25)15(13(8-21-11)10-30-31(27,28)29)9-23-24-19(26)16(20)6-12-7-22-17-5-3-2-4-14(12)17/h2-5,7-9,16,22,25H,6,10,20H2,1H3,(H,24,26)(H2,27,28,29)/p+1/b23-9+/t16-/m0/s1
定義日:2018-04-27
最終更新日:2019-05-03
公開日:2019-05-08
識別子（ID）:[(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium
I4U
I4U
表記:4-isopropyl, uridine-5'-monophosphate
組成式:C12 H19 N2 O9 P
SMILES:CC(C)OC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C12H19N2O9P/c1-6(2)22-8-3-4-14(12(17)13-8)11-10(16)9(15)7(23-11)5-21-24(18,19)20/h3-4,6-7,9-11,15-16H,5H2,1-2H3,(H2,18,19,20)/t7-,9-,10-,11-/m1/s1
定義日:2017-09-25
最終更新日:2019-04-29
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanylidene-4-propan-2-yloxy-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
B6L
B6L
表記:2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide
組成式:C25 H20 F7 N O4 S
SMILES:c1cc(S(CC)(=O)=O)ccc1CC(Nc2ccc(cc2)c3c(F)cc(cc3)C(C(F)(F)F)(C(F)(F)F)O)=O
InChi:InChI=1S/C25H20F7NO4S/c1-2-38(36,37)19-10-3-15(4-11-19)13-22(34)33-18-8-5-16(6-9-18)20-12-7-17(14-21(20)26)23(35,24(27,28)29)25(30,31)32/h3-12,14,35H,2,13H2,1H3,(H,33,34)
定義日:2019-01-17
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide
BJL
BJL
表記:N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine
組成式:C15 H19 N O7
SMILES:C(c1ccc(cc1)O)C(C(O)=O)NC(CC(O)C(OCC)=O)=O
InChi:InChI=1S/C15H19NO7/c1-2-23-15(22)12(18)8-13(19)16-11(14(20)21)7-9-3-5-10(17)6-4-9/h3-6,11-12,17-18H,2,7-8H2,1H3,(H,16,19)(H,20,21)/t11-,12+/m0/s1
定義日:2019-02-07
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-tyrosine
BQ9
BQ9
表記:(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate
組成式:C29 H50 O5
SMILES:C(=O)(CCCC=CCC=[C@H]C[C@H]=CCC)OC(CO)COC(CCCCCCCCCCC)=O
InChi:InChI=1S/C29H50O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-15-12-10-8-6-4-2/h5,7,11,13,16,18,27,30H,3-4,6,8-10,12,14-15,17,19-26H2,1-2H3/b7-5+,13-11+,18-16+/t27-/m1/s1
定義日:2019-02-28
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate
FCQ
FCQ
表記:5-(2-azanylethylsulfanyl)-3-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
組成式:C22 H25 N7 S
SMILES:CC(C)c1[nH]nc2c(NCc3ccc(cc3)c4ccccn4)nc(SCCN)nc12
InChi:InChI=1S/C22H25N7S/c1-14(2)18-19-20(29-28-18)21(27-22(26-19)30-12-10-23)25-13-15-6-8-16(9-7-15)17-5-3-4-11-24-17/h3-9,11,14H,10,12-13,23H2,1-2H3,(H,28,29)(H,25,26,27)
定義日:2018-06-20
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:5-(2-azanylethylsulfanyl)-3-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
EUQ
EUQ
表記:2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
組成式:C27 H31 Cl N10 O2
SMILES:CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1
InChi:InChI=1S/C27H31ClN10O2/c1-3-24(39)31-12-13-38-17-20(36-37-38)15-30-14-18-8-10-19(11-9-18)33-27-32-16-22(28)25(35-27)34-23-7-5-4-6-21(23)26(40)29-2/h4-11,16-17,30H,3,12-15H2,1-2H3,(H,29,40)(H,31,39)(H2,32,33,34,35)
定義日:2018-04-19
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

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件を2024-09-11に公開中

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