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MJK
MJK
表記:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
組成式:C19 H22 Br N3 O2 S
SMILES:N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3sc(Br)cc3
InChi:InChI=1S/C19H22BrN3O2S/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1
定義日:2019-10-15
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
MLH
MLH
表記:ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
組成式:C20 H21 Br N2 O3
SMILES:CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(O)cc13
InChi:InChI=1S/C20H21BrN2O3/c1-4-26-20(25)19-14-10-18(24)15(21)11-16(14)23(17(19)12-22(2)3)13-8-6-5-7-9-13/h5-11,24H,4,12H2,1-3H3
定義日:2019-10-17
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:ethyl 6-bromanyl-2-[(dimethylamino)methyl]-5-oxidanyl-1-phenyl-indole-3-carboxylate
MU5
MU5
表記:~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-(piperidin-1-ylcarbonylamino)pyrazine-2-carboxamide
組成式:C20 H23 N5 O2
SMILES:O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)N4CCCCC4
InChi:InChI=1S/C20H23N5O2/c26-19(23-16-12-14-6-2-3-7-15(14)13-16)17-18(22-9-8-21-17)24-20(27)25-10-4-1-5-11-25/h2-3,6-9,16H,1,4-5,10-13H2,(H,23,26)(H,22,24,27)
定義日:2019-10-22
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-(piperidin-1-ylcarbonylamino)pyrazine-2-carboxamide
MUQ
MUQ
表記:4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide
組成式:C29 H34 N6 O6 S
SMILES:CNC(=O)N1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(OC)cc4O
InChi:InChI=1S/C29H34N6O6S/c1-32-29(38)35-13-11-34(12-14-35)28(37)25(16-19-5-3-7-21(15-19)27(30)31)33-42(39,40)23-8-4-6-20(17-23)24-10-9-22(41-2)18-26(24)36/h3-10,15,17-18,25,33,36H,11-14,16H2,1-2H3,(H3,30,31)(H,32,38)/t25-/m0/s1
定義日:2019-10-24
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide
E80
E80
表記:6-[ethyl-[3-(2-methylpropoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
組成式:C21 H28 N2 O3
SMILES:CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c2ccc(cn2)C(O)=O
InChi:InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-18(15(4)5)19(11-17)26-13-14(2)3/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)
定義日:2019-11-19
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:6-[ethyl-[3-(2-methylpropoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
E8L
E8L
表記:6-[ethyl-[3-(2-methoxyethoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
組成式:C20 H26 N2 O4
SMILES:CCN(c1ccc(C(C)C)c(OCCOC)c1)c2ccc(cn2)C(O)=O
InChi:InChI=1S/C20H26N2O4/c1-5-22(19-9-6-15(13-21-19)20(23)24)16-7-8-17(14(2)3)18(12-16)26-11-10-25-4/h6-9,12-14H,5,10-11H2,1-4H3,(H,23,24)
定義日:2019-11-19
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:6-[ethyl-[3-(2-methoxyethoxy)-4-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
E8O
E8O
表記:6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
組成式:C21 H28 N2 O3
SMILES:CCN(c1ccc(OCC(C)C)c(c1)C(C)C)c2ccc(cn2)C(O)=O
InChi:InChI=1S/C21H28N2O3/c1-6-23(20-10-7-16(12-22-20)21(24)25)17-8-9-19(26-13-14(2)3)18(11-17)15(4)5/h7-12,14-15H,6,13H2,1-5H3,(H,24,25)
定義日:2019-11-19
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:6-[ethyl-[4-(2-methylpropoxy)-3-propan-2-yl-phenyl]amino]pyridine-3-carboxylic acid
O3W
O3W
表記:~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
組成式:C10 H13 N O S
SMILES:CN(CCS)C(=O)c1ccccc1
InChi:InChI=1S/C10H13NOS/c1-11(7-8-13)10(12)9-5-3-2-4-6-9/h2-6,13H,7-8H2,1H3
定義日:2020-01-27
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
O4E
O4E
表記:3-bromanyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
組成式:C10 H12 Br N O S
SMILES:CN(CCS)C(=O)c1cccc(Br)c1
InChi:InChI=1S/C10H12BrNOS/c1-12(5-6-14)10(13)8-3-2-4-9(11)7-8/h2-4,7,14H,5-6H2,1H3
定義日:2020-01-30
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:3-bromanyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
O68
O68
表記:4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
組成式:C10 H12 F N O S
SMILES:CN(CCS)C(=O)c1ccc(F)cc1
InChi:InChI=1S/C10H12FNOS/c1-12(6-7-14)10(13)8-2-4-9(11)5-3-8/h2-5,14H,6-7H2,1H3
定義日:2020-02-11
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
O85
O85
表記:3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
組成式:C10 H12 F N O S
SMILES:CN(CCS)C(=O)c1cccc(F)c1
InChi:InChI=1S/C10H12FNOS/c1-12(5-6-14)10(13)8-3-2-4-9(11)7-8/h2-4,7,14H,5-6H2,1H3
定義日:2020-02-19
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
O9W
O9W
表記:(~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one
組成式:C24 H26 Cl F N6 O
SMILES:C[CH]1CN(CCN1C(=O)C=Cc2ccc(Cl)cc2Cn3nnc(C)n3)Cc4ccc(F)cc4
InChi:InChI=1S/C24H26ClFN6O/c1-17-14-30(15-19-3-8-23(26)9-4-19)11-12-31(17)24(33)10-6-20-5-7-22(25)13-21(20)16-32-28-18(2)27-29-32/h3-10,13,17H,11-12,14-16H2,1-2H3/b10-6+/t17-/m1/s1
定義日:2020-02-25
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one
ELR
ELR
表記:phosphono [(3~{S},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
組成式:C20 H38 O7 P2
SMILES:C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,20H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+/t20-/m0/s1
定義日:2020-01-15
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:phosphono [(3~{S},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
ELU
ELU
表記:phosphono [(3~{R},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
組成式:C20 H38 O7 P2
SMILES:C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,20H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+/t20-/m1/s1
定義日:2020-01-15
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:phosphono [(3~{R},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl] hydrogen phosphate
ELX
ELX
表記:(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
組成式:C20 H34 O
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO
InChi:InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+
定義日:2020-01-15
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
F8F
F8F
表記:(2S,5S)-5-azanyl-3,4,6-tris(oxidanyl)oxane-2-carboxylic acid
組成式:C6 H11 N O6
SMILES:N[CH]1[CH](O)O[CH]([CH](O)[CH]1O)C(O)=O
InChi:InChI=1S/C6H11NO6/c7-1-2(8)3(9)4(5(10)11)13-6(1)12/h1-4,6,8-9,12H,7H2,(H,10,11)/t1-,2-,3+,4-,6-/m0/s1
定義日:2020-04-14
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(2~{S},5~{S})-5-azanyl-3,4,6-tris(oxidanyl)oxane-2-carboxylic acid
F8X
F8X
表記:2-amino-2-deoxy-beta-D-altropyranuronic acid
組成式:C6 H11 N O6
SMILES:NC1C(O)C(O)C(C(O)=O)OC1O
InChi:InChI=1S/C6H11NO6/c7-1-2(8)3(9)4(5(10)11)13-6(1)12/h1-4,6,8-9,12H,7H2,(H,10,11)/t1-,2-,3-,4-,6+/m0/s1
定義日:2020-04-16
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:2-amino-2-deoxy-beta-D-altropyranuronic acid
NO4
NO4
表記:N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine
組成式:C15 H21 N
SMILES:c1ccc(cc1)CNCCC=2CCCCC=2
InChi:InChI=1S/C15H21N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h2,5-7,9-10,16H,1,3-4,8,11-13H2
定義日:2019-05-22
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine
NO8
NO8
表記:(2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide
組成式:C33 H55 N9 O14
SMILES:C[CH](N)C(=O)N1CCC[CH]1C(=O)NCC(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)C(=O)N[CH](C)C(=O)N3CCC[CH]3C(N)=O
InChi:InChI=1S/C33H55N9O14/c1-14(34)31(53)42-10-6-8-20(42)29(51)36-11-22(46)39-18(12-43)28(50)40-23(30(52)37-15(2)32(54)41-9-5-7-19(41)27(35)49)16(3)55-33-24(38-17(4)45)26(48)25(47)21(13-44)56-33/h14-16,18-21,23-26,33,43-44,47-48H,5-13,34H2,1-4H3,(H2,35,49)(H,36,51)(H,37,52)(H,38,45)(H,39,46)(H,40,50)/t14-,15-,16+,18-,19-,20-,21+,23-,24+,25-,26+,33-/m0/s1
定義日:2019-12-09
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide
NQ8
NQ8
表記:(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
組成式:C19 H30 O
SMILES:C[C]12CCC[CH]1[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC2
InChi:InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
定義日:2019-12-11
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
NZ5
NZ5
表記:(2~{R})-butane-1,2-diol
組成式:C4 H10 O2
SMILES:CC[CH](O)CO
InChi:InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
定義日:2020-01-13
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:(2~{R})-butane-1,2-diol
NZ8
NZ8
表記:1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-pyridin-4-yl-pyrido[2,3-b][1,5]benzoxazepin-9-yl)urea
組成式:C25 H15 Cl F3 N5 O3
SMILES:FC(F)(F)c1cc(NC(=O)Nc2ccc3N(C(=O)c4cccnc4Oc3c2)c5ccncc5)ccc1Cl
InChi:InChI=1S/C25H15ClF3N5O3/c26-19-5-3-14(12-18(19)25(27,28)29)32-24(36)33-15-4-6-20-21(13-15)37-22-17(2-1-9-31-22)23(35)34(20)16-7-10-30-11-8-16/h1-13H,(H2,32,33,36)
定義日:2020-01-13
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-pyridin-4-yl-pyrido[2,3-b][1,5]benzoxazepin-9-yl)urea
Y94
Y94
表記:2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide
組成式:C24 H25 N3 O2
SMILES:O=C(Nc1ccc(C)c(c1)C(NC(C)c2cccc3c2cccc3)=O)NCC=C
InChi:InChI=1S/C24H25N3O2/c1-4-14-25-24(29)27-19-13-12-16(2)22(15-19)23(28)26-17(3)20-11-7-9-18-8-5-6-10-21(18)20/h4-13,15,17H,1,14H2,2-3H3,(H,26,28)(H2,25,27,29)/t17-/m1/s1
定義日:2020-11-10
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide
Y96
Y96
表記:5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
組成式:C21 H20 N2 O2
SMILES:O=C(c1c(ccc(C=NO)c1)C)NC(C)c2cccc3c2cccc3
InChi:InChI=1S/C21H20N2O2/c1-14-10-11-16(13-22-25)12-20(14)21(24)23-15(2)18-9-5-7-17-6-3-4-8-19(17)18/h3-13,15,25H,1-2H3,(H,23,24)/b22-13+/t15-/m1/s1
定義日:2020-11-10
最終更新日:2020-11-13
公開日:2020-11-18
識別子（ID）:5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
QKJ
QKJ
表記:3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
組成式:C18 H24 N4 O4
SMILES:c1ccc(CCC(=O)O)cc1OCCCOc2c(CC)nc(nc2N)N
InChi:InChI=1S/C18H24N4O4/c1-2-14-16(17(19)22-18(20)21-14)26-10-4-9-25-13-6-3-5-12(11-13)7-8-15(23)24/h3,5-6,11H,2,4,7-10H2,1H3,(H,23,24)(H4,19,20,21,22)
定義日:2019-11-06
最終更新日:2020-11-06
公開日:2020-11-11
識別子（ID）:3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid

224572

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