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J3J
J3J
表記:1,3-dihydroxypropan-2-yl butanoate
組成式:C7 H14 O4
SMILES:OCC(CO)OC(CCC)=O
InChi:InChI=1S/C7H14O4/c1-2-3-7(10)11-6(4-8)5-9/h6,8-9H,2-5H2,1H3
定義日:2018-08-06
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:1,3-dihydroxypropan-2-yl butanoate
J6P
J6P
表記:(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
組成式:C21 H23 Cl2 N3 O
SMILES:c1(c(cc3c(c1)nc2C(C4C6(Cc23)CN5C(C4)(CCC5)C(=O)N6)(C)C)Cl)Cl
InChi:InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1
定義日:2018-08-15
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
A7O
A7O
表記:(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
組成式:C30 H34 N2 O6
SMILES:c1(ccnc(c1)C(N2CC(C2)c3cc(OC)c(cc3)OCc5ccc(C4CC4)cc5)=O)COCC(O)CO
InChi:InChI=1S/C30H34N2O6/c1-36-29-13-24(8-9-28(29)38-18-20-2-4-22(5-3-20)23-6-7-23)25-14-32(15-25)30(35)27-12-21(10-11-31-27)17-37-19-26(34)16-33/h2-5,8-13,23,25-26,33-34H,6-7,14-19H2,1H3/t26-/m0/s1
定義日:2018-10-11
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone
B9L
B9L
表記:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide
組成式:C21 H25 N3 O2
SMILES:N(C(C(=O)NC(Cc2c1c(cccc1)nc2)CO)Cc3ccccc3)C
InChi:InChI=1S/C21H25N3O2/c1-22-20(11-15-7-3-2-4-8-15)21(26)24-17(14-25)12-16-13-23-19-10-6-5-9-18(16)19/h2-10,13,17,20,22-23,25H,11-12,14H2,1H3,(H,24,26)/t17-,20-/m0/s1
定義日:2019-01-29
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-L-phenylalaninamide
B9O
B9O
表記:N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
組成式:C17 H24 N2 O2 S
SMILES:N(C(C(=O)NC(Cc2c1ccccc1sc2)CO)C(C)C)C
InChi:InChI=1S/C17H24N2O2S/c1-11(2)16(18-3)17(21)19-13(9-20)8-12-10-22-15-7-5-4-6-14(12)15/h4-7,10-11,13,16,18,20H,8-9H2,1-3H3,(H,19,21)/t13-,16-/m0/s1
定義日:2019-01-29
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:N-[(2S)-1-(1-benzothiophen-3-yl)-3-hydroxypropan-2-yl]-N~2~-methyl-L-valinamide
B9R
B9R
表記:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
組成式:C17 H25 N3 O2
SMILES:N(C)C(C(NC(Cc2c1c(cccc1)nc2)CO)=O)C(C)C
InChi:InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1
定義日:2019-01-29
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-N~2~-methyl-L-valinamide
B9U
B9U
表記:(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
組成式:C16 H22 N2 O3
SMILES:c1cccc2c1c(cn2)CC(NC(C(O)C(C)C)=O)CO
InChi:InChI=1S/C16H22N2O3/c1-10(2)15(20)16(21)18-12(9-19)7-11-8-17-14-6-4-3-5-13(11)14/h3-6,8,10,12,15,17,19-20H,7,9H2,1-2H3,(H,18,21)/t12-,15-/m0/s1
定義日:2019-01-29
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
K52
K52
表記:~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide
組成式:C21 H22 N4 O4 S
SMILES:C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)[S](=O)(=O)NC(C)=O
InChi:InChI=1S/C21H22N4O4S/c1-14(16-9-11-18(12-10-16)30(28,29)24-15(2)26)22-21(27)20-13-19(23-25(20)3)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1
定義日:2019-04-26
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide
K58
K58
表記:4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
組成式:C20 H19 N3 O3
SMILES:C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O
InChi:InChI=1S/C20H19N3O3/c1-13(14-8-10-16(11-9-14)20(25)26)21-19(24)18-12-17(22-23(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,24)(H,25,26)/t13-/m1/s1
定義日:2019-04-26
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
K5K
K5K
表記:2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
組成式:C21 H20 Cl2 N2 O6 S
SMILES:Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[CH](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O
InChi:InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1
定義日:2019-04-26
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
K5N
K5N
表記:2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
組成式:C21 H22 N4 O4 S
SMILES:C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O
InChi:InChI=1S/C21H22N4O4S/c1-14(15-9-11-17(12-10-15)20(26)24-30(3,28)29)22-21(27)19-13-18(23-25(19)2)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1
定義日:2019-04-26
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
K6Y
K6Y
表記:(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
組成式:C24 H22 F N5 O4
SMILES:c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F
InChi:InChI=1S/C24H22FN5O4/c1-11-6-18(29-34-11)24(2,33)5-4-12-9-16-15(10-17(12)25)13-7-14(8-13)30-20(23(32)27-3)19(21(26)31)28-22(16)30/h6,9-10,13-14,33H,7-8H2,1-3H3,(H2,26,31)(H,27,32)/t13-,14+,24-/m1/s1
定義日:2018-11-02
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
D0U
D0U
表記:4-azanyl-2-sulfanyl-benzoic acid
組成式:C7 H7 N O2 S
SMILES:Nc1ccc(C(O)=O)c(S)c1
InChi:InChI=1S/C7H7NO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,8H2,(H,9,10)
定義日:2019-05-31
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:4-azanyl-2-sulfanyl-benzoic acid
EW2
EW2
表記:2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole
組成式:C21 H16 Cl N5
SMILES:Clc1[nH]c2ccccc2c1c3nn(cc3Cn4ccnc4)c5ccccc5
InChi:InChI=1S/C21H16ClN5/c22-21-19(17-8-4-5-9-18(17)24-21)20-15(12-26-11-10-23-14-26)13-27(25-20)16-6-2-1-3-7-16/h1-11,13-14,24H,12H2
定義日:2018-04-27
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole
EW5
EW5
表記:1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
組成式:C21 H17 N5 O
SMILES:O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)c4ccccc4
InChi:InChI=1S/C21H17N5O/c27-21(24-14-16-6-10-22-11-7-16)19-15-26(18-4-2-1-3-5-18)25-20(19)17-8-12-23-13-9-17/h1-13,15H,14H2,(H,24,27)
定義日:2018-04-27
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
NQM
NQM
表記:(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
組成式:C7 H6 O7
SMILES:O=C(C(CC(=C/C(O)=O)C(O)=O)=O)O
InChi:InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+
定義日:2019-05-24
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
HWA
HWA
表記:3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
組成式:C7 H7 N O4
SMILES:OC(=O)C=1NC(C)=CC(C=1O)=O
InChi:InChI=1S/C7H7NO4/c1-3-2-4(9)6(10)5(8-3)7(11)12/h2,10H,1H3,(H,8,9)(H,11,12)
定義日:2018-07-26
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
HWJ
HWJ
表記:3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
組成式:C14 H11 N5 O4
SMILES:O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)c3nnnn3
InChi:InChI=1S/C14H11N5O4/c1-6-4-7(13-16-18-19-17-13)2-3-8(6)9-5-10(20)12(21)11(15-9)14(22)23/h2-5,21H,1H3,(H,15,20)(H,22,23)(H,16,17,18,19)
定義日:2018-07-26
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
HWM
HWM
表記:5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one
組成式:C13 H11 N5 O2
SMILES:n1nnnc1c2ccc(cc2)N3C(=CC(C(=C3)O)=O)C
InChi:InChI=1S/C13H11N5O2/c1-8-6-11(19)12(20)7-18(8)10-4-2-9(3-5-10)13-14-16-17-15-13/h2-7,20H,1H3,(H,14,15,16,17)
定義日:2018-07-26
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one
HWV
HWV
表記:N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
組成式:C28 H30 F N3 O4
SMILES:N2(C)C=C(c1cc(C(NCC)=O)nc1C2=O)c3cc(C(C)(O)C)ccc3Oc4c(cc(F)cc4C)C
InChi:InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
定義日:2018-07-27
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
H9Y
H9Y
表記:8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile
組成式:C21 H14 F2 N4 O4
SMILES:N#Cc2cc1c(cc(cn1c2)F)Oc3ccc(cc3OCCN4C(NC(=O)C=C4)=O)F
InChi:InChI=1S/C21H14F2N4O4/c22-14-1-2-17(19(8-14)30-6-5-26-4-3-20(28)25-21(26)29)31-18-9-15(23)12-27-11-13(10-24)7-16(18)27/h1-4,7-9,11-12H,5-6H2,(H,25,28,29)
定義日:2018-06-20
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile
KSZ
KSZ
表記:~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate
組成式:C28 H33 Cl N6 O4
SMILES:COc1ccc2n3c(C)nnc3[CH](CC(=O)NCCCNC(=O)OC(C)(C)C)N=C(c4ccc(Cl)cc4)c2c1
InChi:InChI=1S/C28H33ClN6O4/c1-17-33-34-26-22(16-24(36)30-13-6-14-31-27(37)39-28(2,3)4)32-25(18-7-9-19(29)10-8-18)21-15-20(38-5)11-12-23(21)35(17)26/h7-12,15,22H,6,13-14,16H2,1-5H3,(H,30,36)(H,31,37)/t22-/m0/s1
定義日:2019-06-20
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:~{tert}-butyl ~{N}-[3-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]propyl]carbamate
N0V
N0V
表記:(3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide
組成式:C39 H40 N8 O3
SMILES:C1CC1c2cc(ccn2)c8c7c(ccc(NC(C3(CN(CC3)CC(N4CC=C(CC4)c5ccc(cc5)c6ncccn6)=O)COC)=O)c7)nn8
InChi:InChI=1S/C39H40N8O3/c1-50-25-39(38(49)43-31-9-10-33-32(22-31)36(45-44-33)30-11-17-40-34(21-30)28-5-6-28)14-20-46(24-39)23-35(48)47-18-12-27(13-19-47)26-3-7-29(8-4-26)37-41-15-2-16-42-37/h2-4,7-12,15-17,21-22,28H,5-6,13-14,18-20,23-25H2,1H3,(H,43,49)(H,44,45)/t39-/m1/s1
定義日:2019-04-29
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:(3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide
KJ4
KJ4
表記:N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine
組成式:C24 H46 N10
SMILES:C(CCC2CN(CCN(C)CCn1ccnc1N)C(=N)N2CCCC3CCCCC3)NC(=N)N
InChi:InChI=1S/C24H46N10/c1-31(15-17-32-14-12-30-23(32)27)16-18-33-19-21(10-5-11-29-22(25)26)34(24(33)28)13-6-9-20-7-3-2-4-8-20/h12,14,20-21,28H,2-11,13,15-19H2,1H3,(H2,27,30)(H4,25,26,29)/b28-24-/t21-/m0/s1
定義日:2018-12-11
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:N-{3-[(2Z,4S)-1-(2-{[2-(2-amino-1H-imidazol-1-yl)ethyl](methyl)amino}ethyl)-3-(3-cyclohexylpropyl)-2-iminoimidazolidin-4-yl]propyl}guanidine
KJ7
KJ7
表記:(5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine
組成式:C10 H13 N3
SMILES:C=1(N)NC(CN=1)Cc2ccccc2
InChi:InChI=1S/C10H13N3/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H3,11,12,13)/t9-/m0/s1
定義日:2018-12-11
最終更新日:2019-07-26
公開日:2019-07-31
識別子（ID）:(5S)-5-benzyl-4,5-dihydro-1H-imidazol-2-amine

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件を2025-07-09に公開中

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