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HLA
HLA
表記:1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol
組成式:C9 H14 O7
SMILES:C12OC(C)(C(=O)O)OCC1OCC(C2O)O
InChi:InChI=1S/C9H14O7/c1-9(8(12)13)15-3-5-7(16-9)6(11)4(10)2-14-5/h4-7,10-11H,2-3H2,1H3,(H,12,13)/t4-,5+,6+,7-,9+/m0/s1
定義日:2018-07-10
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:1,5-anhydro-4,6-O-[(1R)-1-carboxyethylidene]-D-galactitol
HNS
HNS
表記:3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid
組成式:C13 H11 N O4
SMILES:O=C(O)C=1NC(=CC(C=1O)=O)c2ccccc2C
InChi:InChI=1S/C13H11NO4/c1-7-4-2-3-5-8(7)9-6-10(15)12(16)11(14-9)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)
定義日:2018-07-16
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid
HNY
HNY
表記:6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
組成式:C14 H13 N O4
SMILES:O=C(O)C=1NC(=CC(C=1O)=O)c2c(cccc2)CC
InChi:InChI=1S/C14H13NO4/c1-2-8-5-3-4-6-9(8)10-7-11(16)13(17)12(15-10)14(18)19/h3-7,17H,2H2,1H3,(H,15,16)(H,18,19)
定義日:2018-07-16
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
HO1
HO1
表記:3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
組成式:C13 H9 N5 O4
SMILES:OC(=O)C=1NC(=CC(C=1O)=O)c2cccc(c2)c3nnnn3
InChi:InChI=1S/C13H9N5O4/c19-9-5-8(14-10(11(9)20)13(21)22)6-2-1-3-7(4-6)12-15-17-18-16-12/h1-5,20H,(H,14,19)(H,21,22)(H,15,16,17,18)
定義日:2018-07-16
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
HOG
HOG
表記:6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
組成式:C13 H9 N O6
SMILES:OC(c1cccc(c1)C=2NC(C(O)=O)=C(O)C(C=2)=O)=O
InChi:InChI=1S/C13H9NO6/c15-9-5-8(14-10(11(9)16)13(19)20)6-2-1-3-7(4-6)12(17)18/h1-5,16H,(H,14,15)(H,17,18)(H,19,20)
定義日:2018-07-16
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
HQ7
HQ7
表記:5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
組成式:C26 H30 F N3 O5
SMILES:c1c(OC)nc4c(c1)C(C(=O)Nc3cc2CCC(c2c(c3)F)(C)C)N(CC4)C(CCCC(O)=O)=O
InChi:InChI=1S/C26H30FN3O5/c1-26(2)11-9-15-13-16(14-18(27)23(15)26)28-25(34)24-17-7-8-20(35-3)29-19(17)10-12-30(24)21(31)5-4-6-22(32)33/h7-8,13-14,24H,4-6,9-12H2,1-3H3,(H,28,34)(H,32,33)/t24-/m1/s1
定義日:2018-07-16
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
HRJ
HRJ
表記:3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
組成式:C15 H11 N3 O6
SMILES:O=C(O)C=1NC(=CC(C=1O)=O)c2ccc(cc2C)C3=NOC(=O)N3
InChi:InChI=1S/C15H11N3O6/c1-6-4-7(13-17-15(23)24-18-13)2-3-8(6)9-5-10(19)12(20)11(16-9)14(21)22/h2-5,20H,1H3,(H,16,19)(H,21,22)(H,17,18,23)
定義日:2018-07-18
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid
B9C
B9C
表記:N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
組成式:C24 H27 N7 O2 S
SMILES:C1N(CCNC1)c2ncc(cc2)c3nnc4c3cc(cc4)NCc5ccccc5NS(C)(=O)=O
InChi:InChI=1S/C24H27N7O2S/c1-34(32,33)30-21-5-3-2-4-17(21)15-26-19-7-8-22-20(14-19)24(29-28-22)18-6-9-23(27-16-18)31-12-10-25-11-13-31/h2-9,14,16,25-26,30H,10-13,15H2,1H3,(H,28,29)
定義日:2019-01-25
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
D2U
D2U
表記:(2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
組成式:C36 H35 N3 O4
SMILES:CN([CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc(C)c5
InChi:InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
定義日:2019-06-07
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:(2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
D4L
D4L
表記:2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine
組成式:C25 H29 N7 O
SMILES:Cc1ccc2nc(C)c(nc2c1)c3cc4nc(cc(NC5CCOCC5)n4n3)N6CCCC6
InChi:InChI=1S/C25H29N7O/c1-16-5-6-19-20(13-16)28-25(17(2)26-19)21-14-23-29-22(31-9-3-4-10-31)15-24(32(23)30-21)27-18-7-11-33-12-8-18/h5-6,13-15,18,27H,3-4,7-12H2,1-2H3
定義日:2019-06-25
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine
BX6
BX6
表記:[(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
組成式:C12 H18 B N O3 S
SMILES:C[CH](CS)C(=O)N[CH](Cc1ccccc1)B(O)O
InChi:InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(1~{R})-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
BX9
BX9
表記:[(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
組成式:C11 H15 B F N O3 S
SMILES:C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1
InChi:InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10+/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(~{R})-(4-fluorophenyl)-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
BXU
BXU
表記:[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
組成式:C11 H15 B F N O3 S
SMILES:C[CH](CS)C(=O)N[CH](B(O)O)c1ccc(F)cc1
InChi:InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10-/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(~{S})-(4-fluorophenyl)-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
BY0
BY0
表記:[(1S)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
組成式:C14 H18 B N O4 S
SMILES:C[CH](CS)C(=O)N[CH](Cc1coc2ccccc12)B(O)O
InChi:InChI=1S/C14H18BNO4S/c1-9(8-21)14(17)16-13(15(18)19)6-10-7-20-12-5-3-2-4-11(10)12/h2-5,7,9,13,18-19,21H,6,8H2,1H3,(H,16,17)/t9-,13-/m1/s1
定義日:2019-03-27
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[(1~{S})-2-(1-benzofuran-3-yl)-1-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethyl]boronic acid
B0L
B0L
表記:4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
組成式:C22 H25 N O3
SMILES:c1ccccc1C=2C(=C(C(C(C)CCCC=[C@H]C=[C@H]C)=O)C(=O)NC=2)O
InChi:InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m0/s1
定義日:2018-12-21
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:4-hydroxy-3-[(2S,6E,8E)-2-methyldeca-6,8-dienoyl]-5-phenylpyridin-2(1H)-one
B3O
B3O
表記:(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
組成式:C22 H25 N O2
SMILES:C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C
InChi:InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1
定義日:2019-01-10
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
FH8
FH8
表記:5-carboxy methylrhodamine
組成式:C25 H23 N2 O5
SMILES:CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C(O)=O)C(O)=O)=[N+](C)C)c1
InChi:InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)/p+1
定義日:2018-07-04
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:[9-(2,4-dicarboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
FKW
FKW
表記:2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide
組成式:C17 H14 N4 O4
SMILES:Oc1cc(ccc1[N+]([O-])=O)C=NNC(=O)Cc2c[nH]c3ccccc23
InChi:InChI=1S/C17H14N4O4/c22-16-7-11(5-6-15(16)21(24)25)9-19-20-17(23)8-12-10-18-14-4-2-1-3-13(12)14/h1-7,9-10,18,22H,8H2,(H,20,23)/b19-9+
定義日:2018-07-18
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide
FMH
FMH
表記:4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide
組成式:C10 H9 Cl N2 O2 S Se
SMILES:N[S](=O)(=O)c1ccc(cc1)c2[se]c(CCl)cn2
InChi:InChI=1S/C10H9ClN2O2SSe/c11-5-9-6-13-10(17-9)7-1-3-8(4-2-7)16(12,14)15/h1-4,6H,5H2,(H2,12,14,15)
定義日:2018-07-20
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:4-[5-(chloromethyl)-1,3-selenazol-2-yl]benzenesulfonamide
G8B
G8B
表記:3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
組成式:C23 H26 N6 O4 S
SMILES:COc1ccccc1NC(=O)c2nc(cnc2N)c3ccc(cc3)[S](=O)(=O)N4CCN(C)CC4
InChi:InChI=1S/C23H26N6O4S/c1-28-11-13-29(14-12-28)34(31,32)17-9-7-16(8-10-17)19-15-25-22(24)21(26-19)23(30)27-18-5-3-4-6-20(18)33-2/h3-10,15H,11-14H2,1-2H3,(H2,24,25)(H,27,30)
定義日:2018-09-05
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
G8E
G8E
表記:3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide
組成式:C20 H20 N6 O4 S
SMILES:Nc1ncc(nc1C(=O)Nc2cccnc2)c3ccc(cc3)[S](=O)(=O)N4CCOCC4
InChi:InChI=1S/C20H20N6O4S/c21-19-18(20(27)24-15-2-1-7-22-12-15)25-17(13-23-19)14-3-5-16(6-4-14)31(28,29)26-8-10-30-11-9-26/h1-7,12-13H,8-11H2,(H2,21,23)(H,24,27)
定義日:2018-09-05
最終更新日:2019-07-12
公開日:2019-07-17
識別子（ID）:3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide
NUA
NUA
表記:N-(1-ethyl-1H-pyrazol-4-yl)cyclobutanecarboxamide
組成式:C10 H15 N3 O
SMILES:n1(CC)ncc(c1)NC(=O)C2CCC2
InChi:InChI=1S/C10H15N3O/c1-2-13-7-9(6-11-13)12-10(14)8-4-3-5-8/h6-8H,2-5H2,1H3,(H,12,14)
定義日:2019-05-28
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:N-(1-ethyl-1H-pyrazol-4-yl)cyclobutanecarboxamide
VOV
VOV
表記:harderoheme (III)
組成式:C35 H34 Fe N4 O6
SMILES:CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C=C)C)C(=C(CCC(O)=O)C5=CC1=N2)C
InChi:InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25
定義日:2018-03-12
最終更新日:2019-07-05
公開日:2019-07-10
K8M
K8M
表記:(3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide
組成式:C24 H19 Cl F3 N3 O2
SMILES:c4c(NC(=O)C1CC(CN(C1)C(c3cc(cc(c2ccncc2)c3)F)=O)(F)F)ccc(c4)Cl
InChi:InChI=1S/C24H19ClF3N3O2/c25-19-1-3-21(4-2-19)30-22(32)18-12-24(27,28)14-31(13-18)23(33)17-9-16(10-20(26)11-17)15-5-7-29-8-6-15/h1-11,18H,12-14H2,(H,30,32)/t18-/m1/s1
定義日:2018-11-08
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:(3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide
K8S
K8S
表記:(3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide
組成式:C23 H19 Cl F2 N2 O3
SMILES:c4c(NC(=O)C1CC(F)(F)CN(C1)C(c3cccc(c2occc2)c3)=O)ccc(c4)Cl
InChi:InChI=1S/C23H19ClF2N2O3/c24-18-6-8-19(9-7-18)27-21(29)17-12-23(25,26)14-28(13-17)22(30)16-4-1-3-15(11-16)20-5-2-10-31-20/h1-11,17H,12-14H2,(H,27,29)/t17-/m0/s1
定義日:2018-11-08
最終更新日:2019-07-05
公開日:2019-07-10
識別子（ID）:(3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide

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