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N6H
N6H
表記:[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone
組成式:C22 H24 Cl N3 O4
SMILES:COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CCOC(C)(C)C4
InChi:InChI=1S/C22H24ClN3O4/c1-22(2)13-26(7-8-29-22)20(27)15-10-17-19(18(11-15)28-3)30-21(25-17)24-12-14-5-4-6-16(23)9-14/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,24,25)
定義日:2019-11-14
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone
L5Q
L5Q
表記:5-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]-1,2-oxazole-3-carboxamide
組成式:C7 H7 F3 N2 O2
SMILES:Cc1onc(c1)C(=O)NCC(F)(F)F
InChi:InChI=1S/C7H7F3N2O2/c1-4-2-5(12-14-4)6(13)11-3-7(8,9)10/h2H,3H2,1H3,(H,11,13)
定義日:2019-07-23
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:5-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]-1,2-oxazole-3-carboxamide
L5W
L5W
表記:~{N}-oxidanylbicyclo[2.2.1]heptane-1-carboxamide
組成式:C8 H13 N O2
SMILES:ONC(=O)C12CCC(CC1)C2
InChi:InChI=1S/C8H13NO2/c10-7(9-11)8-3-1-6(5-8)2-4-8/h6,11H,1-5H2,(H,9,10)/t6-,8-
定義日:2019-07-23
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:~{N}-oxidanylbicyclo[2.2.1]heptane-1-carboxamide
L7H
L7H
表記:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3~{S})-oxolan-3-yl]oxy-quinazolin-4-amine
組成式:C23 H25 F3 N4 O3
SMILES:COc1cc2nc(C)nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1O[CH]4CCOC4
InChi:InChI=1S/C23H25F3N4O3/c1-12(14-6-15(23(24,25)26)8-16(27)7-14)28-22-18-9-21(33-17-4-5-32-11-17)20(31-3)10-19(18)29-13(2)30-22/h6-10,12,17H,4-5,11,27H2,1-3H3,(H,28,29,30)/t12-,17+/m1/s1
定義日:2019-07-24
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3~{S})-oxolan-3-yl]oxy-quinazolin-4-amine
L7K
L7K
表記:[(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane
組成式:C16 H24 N6
SMILES:NN[CH](C1CCCCC1)c2nnnn2CCc3ccccc3
InChi:InChI=1S/C16H24N6/c17-18-15(14-9-5-2-6-10-14)16-19-20-21-22(16)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,18H,2,5-6,9-12,17H2/t15-/m1/s1
定義日:2019-07-25
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:[(~{R})-cyclohexyl-[1-(2-phenylethyl)-1,2,3,4-tetrazol-5-yl]methyl]diazane
N8Q
N8Q
表記:4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione
組成式:C12 H14 N4 O S
SMILES:S=C1NN=C(N1C[CH]2CCCO2)c3cccnc3
InChi:InChI=1S/C12H14N4OS/c18-12-15-14-11(9-3-1-5-13-7-9)16(12)8-10-4-2-6-17-10/h1,3,5,7,10H,2,4,6,8H2,(H,15,18)/t10-/m0/s1
定義日:2019-11-15
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione
L8Q
L8Q
表記:2-methoxy-5-nitro-phenol
組成式:C7 H7 N O4
SMILES:COc1ccc(cc1O)[N+]([O-])=O
InChi:InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3
定義日:2019-07-29
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:2-methoxy-5-nitro-phenol
YR0
YR0
表記:7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
組成式:C31 H32 N6 O4 S
SMILES:O=C2C=C(N1CCOCC1)Oc3c(csc23)c4ccc(cc4)Nc5ncc6cc(C(=O)N(C)C)n(c6n5)C7CCCC7
InChi:InChI=1S/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)
定義日:2020-05-11
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
L9B
L9B
表記:4-(4-oxidanylbutyl)benzenesulfonamide
組成式:C10 H15 N O3 S
SMILES:N[S](=O)(=O)c1ccc(CCCCO)cc1
InChi:InChI=1S/C10H15NO3S/c11-15(13,14)10-6-4-9(5-7-10)3-1-2-8-12/h4-7,12H,1-3,8H2,(H2,11,13,14)
定義日:2019-07-30
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:4-(4-oxidanylbutyl)benzenesulfonamide
LBK
LBK
表記:6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
組成式:C18 H19 N3 O2
SMILES:COc1cc2ncnc(N[CH](C)c3ccccc3)c2cc1OC
InChi:InChI=1S/C18H19N3O2/c1-12(13-7-5-4-6-8-13)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h4-12H,1-3H3,(H,19,20,21)/t12-/m1/s1
定義日:2019-08-02
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
LBQ
LBQ
表記:4-(furan-2-ylmethylamino)benzenesulfonamide
組成式:C11 H12 N2 O3 S
SMILES:N[S](=O)(=O)c1ccc(NCc2occc2)cc1
InChi:InChI=1S/C11H12N2O3S/c12-17(14,15)11-5-3-9(4-6-11)13-8-10-2-1-7-16-10/h1-7,13H,8H2,(H2,12,14,15)
定義日:2019-08-02
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:4-(furan-2-ylmethylamino)benzenesulfonamide
LC8
LC8
表記:4-(furan-2-ylmethylamino)-3-nitro-benzenesulfonamide
組成式:C11 H11 N3 O5 S
SMILES:N[S](=O)(=O)c1ccc(NCc2occc2)c(c1)[N+]([O-])=O
InChi:InChI=1S/C11H11N3O5S/c12-20(17,18)9-3-4-10(11(6-9)14(15)16)13-7-8-2-1-5-19-8/h1-6,13H,7H2,(H2,12,17,18)
定義日:2019-08-02
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:4-(furan-2-ylmethylamino)-3-nitro-benzenesulfonamide
LDK
LDK
表記:(2~{S})-2-[[(2~{S})-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]sulfamoylamino]pentanedioic acid
組成式:C10 H16 N2 O10 S
SMILES:OC(=O)CC[CH](N[S](=O)(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C10H16N2O10S/c13-7(14)3-1-5(9(17)18)11-23(21,22)12-6(10(19)20)2-4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1
定義日:2019-08-05
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:(2~{S})-2-[[(2~{S})-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]sulfamoylamino]pentanedioic acid
LDQ
LDQ
表記:Hosieine
組成式:C15 H20 N2 O
SMILES:C[CH]1C[CH]2[CH]3CN4C(=O)C=CC=C4[CH](CN2C)[CH]13
InChi:InChI=1S/C15H20N2O/c1-9-6-13-11-8-17-12(4-3-5-14(17)18)10(15(9)11)7-16(13)2/h3-5,9-11,13,15H,6-8H2,1-2H3/t9-,10-,11-,13-,15-/m1/s1
定義日:2019-08-05
最終更新日:2020-08-21
公開日:2020-08-26
LDW
LDW
表記:5-(4-fluoranylphenoxy)pyridin-2-amine
組成式:C11 H9 F N2 O
SMILES:Nc1ccc(Oc2ccc(F)cc2)cn1
InChi:InChI=1S/C11H9FN2O/c12-8-1-3-9(4-2-8)15-10-5-6-11(13)14-7-10/h1-7H,(H2,13,14)
定義日:2019-08-08
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:5-(4-fluoranylphenoxy)pyridin-2-amine
V67
V67
表記:4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid
組成式:C15 H9 F2 N5 O3
SMILES:n1(cncc1)c2nnc(cc2)C(Nc3c(cc(c(c3)F)F)C(O)=O)=O
InChi:InChI=1S/C15H9F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,23)(H,24,25)
定義日:2020-07-06
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid
T6S
T6S
表記:alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
組成式:C12 H22 O14 S
SMILES:C1(C(O)C(O)C(C(O1)OC2C(O)C(O)C(C(O2)CO)O)O)COS(O)(=O)=O
InChi:InChI=1S/C12H22O14S/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
定義日:2018-08-07
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:alpha-D-glucopyranosyl 6-O-sulfo-alpha-D-glucopyranoside
LEQ
LEQ
表記:5-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-pyridin-2-one
組成式:C14 H14 N2 O2 S
SMILES:CN1C=C(C=CC1=O)C(=O)N2CCc3sccc3C2
InChi:InChI=1S/C14H14N2O2S/c1-15-8-11(2-3-13(15)17)14(18)16-6-4-12-10(9-16)5-7-19-12/h2-3,5,7-8H,4,6,9H2,1H3
定義日:2019-08-09
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:5-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-pyridin-2-one
LEZ
LEZ
表記:~{N}-[(3-chlorophenyl)methyl]-1-(1~{H}-indol-3-ylmethyl)piperidin-4-amine
組成式:C21 H24 Cl N3
SMILES:Clc1cccc(CNC2CCN(CC2)Cc3c[nH]c4ccccc34)c1
InChi:InChI=1S/C21H24ClN3/c22-18-5-3-4-16(12-18)13-23-19-8-10-25(11-9-19)15-17-14-24-21-7-2-1-6-20(17)21/h1-7,12,14,19,23-24H,8-11,13,15H2
定義日:2019-08-10
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:~{N}-[(3-chlorophenyl)methyl]-1-(1~{H}-indol-3-ylmethyl)piperidin-4-amine
V9G
V9G
表記:7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE
組成式:C22 H32 N10 O17 P3
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)[n]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n5cnc6c(N)ncnc56
InChi:InChI=1S/C22H32N10O17P3/c1-30-7-32(18-11(30)19(36)29-22(24)28-18)20-14(35)12(33)8(46-20)3-44-50(37,38)48-52(41,42)49-51(39,40)45-4-9-13(34)15(43-2)21(47-9)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-35H,3-4H2,1-2H3,(H,37,38)(H,39,40)(H,41,42)(H2,23,25,26)(H3,24,28,29,36)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
定義日:2020-07-21
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
PZ4
PZ4
表記:5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
組成式:C11 H9 F N6
SMILES:CNc3nc(c2cnc1c2cncn1)ncc3F
InChi:InChI=1S/C11H9FN6/c1-13-11-8(12)4-16-10(18-11)7-3-15-9-6(7)2-14-5-17-9/h2-5H,1H3,(H,13,16,18)(H,14,15,17)
定義日:2019-08-29
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
LHK
LHK
表記:(2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid
組成式:C9 H14 N2 O10 S
SMILES:OC(=O)CC[CH](N[S](=O)(=O)N[CH](CC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C9H14N2O10S/c12-6(13)2-1-4(8(16)17)10-22(20,21)11-5(9(18)19)3-7(14)15/h4-5,10-11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t4-,5-/m0/s1
定義日:2019-08-15
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:(2~{S})-2-[[(2~{S})-1,4-bis(oxidanyl)-1,4-bis(oxidanylidene)butan-2-yl]sulfamoylamino]pentanedioic acid
QF4
QF4
表記:benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate
組成式:C23 H26 F N5 O4 S
SMILES:N3(S(F)(=Nc2cccc(CC(C#N)NC(=O)OCc1ccccc1)c2)=O)CCC(CC3)C(=O)N
InChi:InChI=1S/C23H26FN5O4S/c24-34(32,29-11-9-19(10-12-29)22(26)30)28-20-8-4-7-18(13-20)14-21(15-25)27-23(31)33-16-17-5-2-1-3-6-17/h1-8,13,19,21H,9-12,14,16H2,(H2,26,30)(H,27,31)/t21-,34-/m0/s1
定義日:2019-10-21
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate
LW8
LW8
表記:trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
組成式:C9 H16 N3 O2 S
SMILES:C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O
InChi:InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
定義日:2019-08-30
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:trimethyl-[(2~{S})-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
OGS
OGS
表記:4-octylphenyl 6-O-sulfo-alpha-D-glucopyranoside
組成式:C20 H32 O9 S
SMILES:C2(C(O)C(O)C(Oc1ccc(cc1)CCCCCCCC)OC2COS(=O)(O)=O)O
InChi:InChI=1S/C20H32O9S/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)28-20-19(23)18(22)17(21)16(29-20)13-27-30(24,25)26/h9-12,16-23H,2-8,13H2,1H3,(H,24,25,26)/t16-,17-,18+,19-,20+/m1/s1
定義日:2018-08-07
最終更新日:2020-08-21
公開日:2020-08-26
識別子（ID）:4-octylphenyl 6-O-sulfo-alpha-D-glucopyranoside

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