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D21
D21
表記:(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
組成式:C37 H71 O8 P
SMILES:CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1
定義日:2017-10-16
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
D3D
D3D
表記:(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
組成式:C40 H77 O10 P
SMILES:P(OCC(O)CO)(O)(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCC=CCCCCCCCC)=O)=O
InChi:InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17+/t37-,38+/m1/s1
定義日:2017-10-16
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
8NT
8NT
表記:3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid
組成式:C11 H21 N O4 S3
SMILES:O[S](=O)(=O)CCCNC(=O)CCCC[CH]1CCSS1
InChi:InChI=1S/C11H21NO4S3/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10/h10H,1-9H2,(H,12,13)(H,14,15,16)/t10-/m0/s1
定義日:2017-02-14
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid
FKM
FKM
表記:N-[(1R)-1-[3-(Cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methoxy]-1-propanesulfonamide
組成式:C21 H29 N3 O6 S
SMILES:C[CH](N[S](=O)(=O)CCCOCN1C=CC(=O)NC1=O)c2cccc(OC3CCCC3)c2
InChi:InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1
定義日:2016-11-04
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:3-[[2,4-bis(oxidanylidene)pyrimidin-1-yl]methoxy]-~{N}-[(1~{R})-1-(3-cyclopentyloxyphenyl)ethyl]propane-1-sulfonamide
A3E
A3E
表記:5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine
組成式:C21 H26 N6 O
SMILES:CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(CN4CCOCC4)cc3
InChi:InChI=1S/C21H26N6O/c1-15(2)27-14-20(24-25-27)19-11-18(12-23-21(19)22)17-5-3-16(4-6-17)13-26-7-9-28-10-8-26/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H2,22,23)
定義日:2017-08-10
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine
9TY
9TY
表記:cyclopropane-1,1-dicarboxylic acid
組成式:C5 H6 O4
SMILES:C(=O)(O)C1(C(O)=O)CC1
InChi:InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
定義日:2017-06-08
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:cyclopropane-1,1-dicarboxylic acid
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)
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
RUD
RUD
表記:[ethane6-3-(p-tolyl)propanoic acid]Ru(1,3,5-triaza-7-phosphaadamantane)Cl2
組成式:C16 H24 Cl2 N3 O2 P Ru
SMILES:[Ru](P13CN2CN(C1)CN(C2)C3)(Cl)Cl.c1(C)ccc(cc1)CCC(=O)O
InChi:InChI=1S/C10H12O2.C6H12N3P.2ClH.Ru/c1-8-2-4-9(5-3-8)6-7-10(11)12
定義日:2015-08-21
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:3-(4-methylphenyl)propanoic acid - dichloro(1,3,5-triaza-7lambda~5~-phosphatricyclo[3.3.1.1~3,7~]dec-7-yl)ruthenium (1:1)
9YS
9YS
表記:6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide
組成式:C23 H23 N5 O2 S
SMILES:C(Cc1ccccc1)(CO)Nc2c(cnc(c2)Nc3cc4scnc4cc3)C(=O)NC
InChi:InChI=1S/C23H23N5O2S/c1-24-23(30)18-12-25-22(28-16-7-8-19-21(10-16)31-14-26-19)11-20(18)27-17(13-29)9-15-5-3-2-4-6-15/h2-8,10-12,14,17,29H,9,13H2,1H3,(H,24,30)(H2,25,27,28)/t17-/m0/s1
定義日:2017-06-27
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide
8Z1
8Z1
表記:(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
組成式:C22 H24 F3 N5 O
SMILES:N#CC=1C(c2c(OC=1N)nnc2C)(c3cc(C(F)(F)F)cc(c3)N4CCCC4)C(C)C
InChi:InChI=1S/C22H24F3N5O/c1-12(2)21(17(11-26)19(27)31-20-18(21)13(3)28-29-20)14-8-15(22(23,24)25)10-16(9-14)30-6-4-5-7-30/h8-10,12H,4-7,27H2,1-3H3,(H,28,29)/t21-/m0/s1
定義日:2017-03-21
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:(4R)-6-amino-3-methyl-4-(propan-2-yl)-4-[3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
7V7
7V7
表記:N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
組成式:C22 H28 N2 O
SMILES:C2CC(N(c1ccccc1)C(CC)=O)CCN2CCc3ccccc3
InChi:InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
定義日:2016-12-06
最終更新日:2017-09-29
公開日:2017-10-04
識別子（ID）:N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
9FS
9FS
表記:5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
組成式:C20 H24 F3 N5 O
SMILES:c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3C4C3CN(C4)C5COC5)N
InChi:InChI=1S/C20H24F3N5O/c1-10(2)28-17(18-13-6-27(7-14(13)18)12-8-29-9-12)4-16(26-28)11-3-15(20(21,22)23)19(24)25-5-11/h3-5,10,12-14,18H,6-9H2,1-2H3,(H2,24,25)/t13-,14+,18+
定義日:2017-05-08
最終更新日:2017-09-29
公開日:2017-10-04
識別子（ID）:5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
9FV
9FV
表記:5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
組成式:C20 H26 F3 N5 O
SMILES:c1nc(c(C(F)(F)F)cc1c2cc(n(C(C)C)n2)C3CCN(CC3)C4COC4)N
InChi:InChI=1S/C20H26F3N5O/c1-12(2)28-18(13-3-5-27(6-4-13)15-10-29-11-15)8-17(26-28)14-7-16(20(21,22)23)19(24)25-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,24,25)
定義日:2017-05-08
最終更新日:2017-09-29
公開日:2017-10-04
識別子（ID）:5-{5-[1-(oxetan-3-yl)piperidin-4-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine
8TL
8TL
表記:propan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
組成式:C20 H35 N3 O5 S
SMILES:CC[CH]1ON([CH]2CN(CCC(C)C)C(=O)[CH](CCSC)N2C1=O)C(=O)OC(C)C
InChi:InChI=1S/C20H35N3O5S/c1-7-16-19(25)22-15(9-11-29-6)18(24)21(10-8-13(2)3)12-17(22)23(28-16)20(26)27-14(4)5/h13-17H,7-12H2,1-6H3/t15-,16+,17-/m0/s1
定義日:2017-09-14
最終更新日:2017-09-29
公開日:2017-10-04
識別子（ID）:propan-2-yl (3~{R},6~{S},9~{a}~{S})-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9~{a}-dihydro-6~{H}-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
8W8
8W8
表記:2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
組成式:C25 H21 F4 N3 O3
SMILES:COc1cccc(c1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C(F)(F)F
InChi:InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)/t15-,23-/m0/s1
定義日:2017-03-16
最終更新日:2017-09-29
公開日:2017-10-04
識別子（ID）:2,2,2-tris(fluoranyl)-~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]ethanamide
7BV
7BV
表記:(4S)-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
組成式:C17 H19 N3 O2 S2
SMILES:OC(=O)[CH]1CSC(=N1)c2sc3cc(ccc3n2)N4CCCCCC4
InChi:InChI=1S/C17H19N3O2S2/c21-17(22)13-10-23-15(19-13)16-18-12-6-5-11(9-14(12)24-16)20-7-3-1-2-4-8-20/h5-6,9,13H,1-4,7-8,10H2,(H,21,22)/t13-/m1/s1
定義日:2016-09-30
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:(4~{S})-2-[6-(azepan-1-yl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
8ZS
8ZS
表記:4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
組成式:C17 H17 N3 O3
SMILES:c1ccccc1c2cc(O)n3ccc(c3n2)C(NC(CO)C)=O
InChi:InChI=1S/C17H17N3O3/c1-11(10-21)18-17(23)13-7-8-20-15(22)9-14(19-16(13)20)12-5-3-2-4-6-12/h2-9,11,21-22H,10H2,1H3,(H,18,23)/t11-/m0/s1
定義日:2017-03-23
最終更新日:2017-09-22
公開日:2017-09-27
識別子（ID）:4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-phenylpyrrolo[1,2-a]pyrimidine-8-carboxamide
78S
78S
表記:(2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
組成式:C20 H35 O7 P
SMILES:CO[P](=O)(OC)OC[CH](OCC=C(C)CCC=C(C)CCC=C(C)C)C(O)=O
InChi:InChI=1S/C20H35O7P/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-26-19(20(21)22)15-27-28(23,24-5)25-6/h9,11,13,19H,7-8,10,12,14-15H2,1-6H3,(H,21,22)/b17-11+,18-13-/t19-/m1/s1
定義日:2016-09-23
最終更新日:2017-09-15
公開日:2017-09-20
識別子（ID）:(2~{R})-3-dimethoxyphosphoryloxy-2-[(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
7B5
7B5
表記:methyl (2R)-3-dimethoxyphosphoryloxy-2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate
組成式:C21 H37 O7 P
SMILES:COC(=O)[CH](CO[P](=O)(OC)OC)OCC=C(C)CCC=C(C)CCC=C(C)C
InChi:InChI=1S/C21H37O7P/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-27-20(21(22)24-5)16-28-29(23,25-6)26-7/h10,12,14,20H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14-/t20-/m1/s1
定義日:2016-09-28
最終更新日:2017-09-15
公開日:2017-09-20
識別子（ID）:methyl (2~{R})-3-dimethoxyphosphoryloxy-2-[(2~{Z},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoate
9NQ
9NQ
表記:Leniolisib
組成式:C21 H25 F3 N6 O2
SMILES:CCC(=O)N1CC[CH](C1)Nc2ncnc3CCN(Cc23)c4cnc(OC)c(c4)C(F)(F)F
InChi:InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1
定義日:2017-06-12
最終更新日:2017-09-15
公開日:2017-09-20
識別子（ID）:1-[(3~{S})-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
9B5
9B5
表記:(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
組成式:C21 H26 N4 O4 S
SMILES:C[CH](NC(C)=O)C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C
InChi:InChI=1S/C21H26N4O4S/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1
定義日:2017-05-05
最終更新日:2017-09-15
公開日:2017-09-20
識別子（ID）:(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
9D2
9D2
表記:2-ethyl-2-(hydroxymethyl)propane-1,3-diol
組成式:C6 H14 O3
SMILES:CCC(CO)(CO)CO
InChi:InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
定義日:2017-05-09
最終更新日:2017-09-15
公開日:2017-09-20
識別子（ID）:2-ethyl-2-(hydroxymethyl)propane-1,3-diol
BUU
BUU
表記:(2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid
組成式:C16 H16 N2 O6
SMILES:N[CH](Cc1ccc(O)c(OCc2ccccc2[N+]([O-])=O)c1)C(O)=O
InChi:InChI=1S/C16H16N2O6/c17-12(16(20)21)7-10-5-6-14(19)15(8-10)24-9-11-3-1-2-4-13(11)18(22)23/h1-6,8,12,19H,7,9,17H2,(H,20,21)/t12-/m0/s1
定義日:2016-06-04
最終更新日:2017-09-08
公開日:2017-09-13
識別子（ID）:(2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid

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件を2024-08-07に公開中

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