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0WM
0WM
表記:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
組成式:C24 H25 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C
InChi:InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
別名:Afatinib
定義日:2012-07-26
最終更新日:2021-03-01
公開日:2012-08-24
識別子（ID）:(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
FLI
FLI
表記:(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,28R)-3-hexyl-4,6,8,10,12,14,16-heptahydroxy-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one
組成式:C35 H58 O9
SMILES:CCCCCC[CH]1[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C[CH](O)C(=CC=CC=CC=CC=CC[CH](C)OC1=O)C
InChi:InChI=1S/C35H58O9/c1-4-5-6-15-18-32-34(42)24-31(40)22-29(38)20-27(36)19-28(37)21-30(39)23-33(41)25(2)16-13-11-9-7-8-10-12-14-17-26(3)44-35(32)43/h7-14,16,26-34,36-42H,4-6,15,17-24H2,1-3H3/b9-7+,10-8+,13-11+,14-12+,25-16+/t26-,27+,28-,29+,30-,31+,32-,33+,34+/m1/s1
別名:Filipin I
定義日:2009-12-09
最終更新日:2021-03-01
識別子（ID）:(3R,5E,7E,9E,11E,13E,15S,17R,19R,21R,23S,25S,27S,28R)-28-hexyl-15,17,19,21,23,25,27-heptahydroxy-3,14-dimethyl-2-oxacyclooctacosa-5,7,9,11,13-pentaen-1-one
FLQ
FLQ
表記:N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE
組成式:C29 H28 N2 O7
SMILES:O=C(NCCCCCCNC(=O)c5cc1c(C(=O)OC13c4ccc(O)cc4Oc2cc(O)ccc23)cc5)C
InChi:InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-27(35)18-6-9-21-24(14-18)29(38-28(21)36)22-10-7-19(33)15-25(22)37-26-16-20(34)8-11-23(26)29/h6-11,14-16,33-34H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)
別名:FLUORESCEIN ADDUCT
定義日:2006-01-23
最終更新日:2021-03-01
識別子（ID）:N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide
FM0
FM0
表記:(3R)-3-(fluoromethyl)-3-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}pentanoic acid
組成式:C6 H13 F O10 P2
SMILES:O=P(O)(O)OP(=O)(OCCC(O)(CC(=O)O)CF)O
InChi:InChI=1S/C6H13FO10P2/c7-4-6(10,3-5(8)9)1-2-16-19(14,15)17-18(11,12)13/h10H,1-4H2,(H,8,9)(H,14,15)(H2,11,12,13)/t6-/m1/s1
別名:6-fluoromevalonate 5-diphosphate
定義日:2011-02-24
最終更新日:2021-03-01
識別子（ID）:(3R)-3-(fluoromethyl)-3-hydroxy-5-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}pentanoic acid
0XE
0XE
表記:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
組成式:C21 H18 O11
SMILES:O=C(O)C4OC(Oc3c(O)c(O)c2c(OC(c1ccccc1)=CC2=O)c3)C(O)C(O)C4O
InChi:InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
別名:Baicalin
定義日:2012-09-14
最終更新日:2021-03-01
公開日:2012-11-23
識別子（ID）:5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
0XR
0XR
表記:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
組成式:C11 H12 O4
SMILES:O=C(OCC)C=Cc1cc(O)c(O)cc1
InChi:InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
別名:ethyl caffeate
定義日:2012-08-31
最終更新日:2021-03-01
公開日:2012-10-19
識別子（ID）:ethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
0YS
0YS
表記:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
組成式:C18 H21 Cl2 N3 O9
SMILES:O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2
InChi:InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1
別名:(-)-kaitocephalin
定義日:2012-09-17
最終更新日:2021-03-01
公開日:2012-10-12
識別子（ID）:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
0Z0
0Z0
表記:N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
組成式:C21 H19 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)Cc2ccccc2)C
InChi:InChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1
別名:TFAP
定義日:2008-07-30
最終更新日:2021-03-01
識別子（ID）:N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
0Z2
0Z2
表記:N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
組成式:C18 H21 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C
InChi:InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1
別名:TFLA
定義日:2008-07-30
最終更新日:2021-03-01
識別子（ID）:N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
0ZI
0ZI
表記:amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
組成式:C25 H39 N6 O3 S
SMILES:O=C(N1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])N
InChi:InChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/p+1/t21-/m0/s1
別名:DAPA
定義日:2008-08-05
最終更新日:2021-03-01
識別子（ID）:amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
10B
10B
表記:N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid
組成式:C17 H20 N2 O5 S
SMILES:O=S(=O)(N(OC(C)C)CC(=O)NO)c2ccc(c1ccccc1)cc2
InChi:InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)
別名:N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
定義日:2012-09-18
最終更新日:2021-03-01
公開日:2013-04-24
識別子（ID）:N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
FP0
FP0
表記:(3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
組成式:C17 H24 O5
SMILES:O=C(OC3CC2(C4(C(OC3C21OC1)C=C(C)CC4)CO)C)C
InChi:InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15-,16-,17+/m1/s1
別名:15-decalonectrin
定義日:2009-01-05
最終更新日:2021-03-01
識別子（ID）:(3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate
10T
10T
表記:5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid
組成式:C19 H24 N2 O2
SMILES:O=C(O)c1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)C)C
InChi:InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
別名:TAK-986
定義日:2010-08-06
最終更新日:2021-03-01
識別子（ID）:5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid
10U
10U
表記:(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide
組成式:C20 H29 N5 O2
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCC2)CCC3
InChi:InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1
別名:(2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
定義日:2007-12-04
最終更新日:2021-03-01
識別子（ID）:N-cyclopentylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
FPM
FPM
表記:(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
組成式:C12 H15 N O5 S
SMILES:O=C2N1C(=C(SC1C2C(O)C)C3OCCC3)C(=O)O
InChi:InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1
別名:Faropenem
定義日:2007-11-27
最終更新日:2021-03-01
識別子（ID）:(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-tetrahydrofuran-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
FPS
FPS
表記:S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE
組成式:C15 H28 O6 P2 S
SMILES:O=P(O)(OP(=O)(O)O)SC/C=C(/CC/C=C(C)CCC=C(/C)C)C
InChi:InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
別名:FARNESYL THIOPYROPHOSPHATE
定義日:2005-03-16
最終更新日:2021-03-01
識別子（ID）:S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate
FQC
FQC
表記:3-(2,4-dichlorophenyl)-6-fluoranyl-2-(1,2,4-triazol-1-yl)quinazolin-4-one
組成式:C16 H8 Cl2 F N5 O
SMILES:Fc1ccc2N=C(n3cncn3)N(C(=O)c2c1)c4ccc(Cl)cc4Cl
InChi:InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H
別名:Fluquinconazole
定義日:2015-10-20
最終更新日:2021-03-01
公開日:2016-02-10
識別子（ID）:3-(2,4-dichlorophenyl)-6-fluoranyl-2-(1,2,4-triazol-1-yl)quinazolin-4-one
11X
11X
表記:N-(pyridin-3-ylmethyl)aniline
組成式:C12 H12 N2
SMILES:n1cccc(c1)CNc2ccccc2
InChi:InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
別名:PHENYL-PYRIDIN-3-YLMETHYL-AMINE
定義日:2008-09-18
最終更新日:2021-03-01
識別子（ID）:N-(pyridin-3-ylmethyl)aniline
FR0
FR0
表記:N''-(4-(5-((1H-BENZIMIDAZOL-2-YLAMINO)METHYL)-2-THIENYL)-1,3-THIAZOL-2-YL)GUANIDINE
組成式:C16 H15 N7 S2
SMILES:N(=C(/N)N)c4nc(c1sc(cc1)CNc2nc3ccccc3n2)cs4
InChi:InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)
別名:FR117016
定義日:2002-12-13
最終更新日:2021-03-01
識別子（ID）:2-(4-{5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine
FR5
FR5
表記:1-((1R)-1-(HYDROXYMETHYL)-3-(6-((3-(1-METHYL-1H-BENZIMIDAZOL-2-YL)PROPANOYL)AMINO)-1H-INDOL-1-YL)PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
組成式:C27 H29 N7 O3
SMILES:O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)CCc4nc5ccccc5n4C
InChi:InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1
別名:FR235999
定義日:2002-12-13
最終更新日:2021-03-01
識別子（ID）:1-[(1R)-1-(hydroxymethyl)-3-(6-{[3-(1-methyl-1H-benzimidazol-2-yl)propanoyl]amino}-1H-indol-1-yl)propyl]-1H-imidazole-4-carboxamide
FR6
FR6
表記:1-{(1R,2S)-2-HYDROXY-1-[2-(1-NAPHTHYL)ETHYL]PROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE
組成式:C19 H21 N3 O2
SMILES:O=C(c1ncn(c1)C(C(O)C)CCc3c2ccccc2ccc3)N
InChi:InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1
別名:FR233623
定義日:2003-12-16
最終更新日:2021-03-01
識別子（ID）:1-[(1R,2S)-2-hydroxy-1-(2-naphthalen-1-ylethyl)propyl]-1H-imidazole-4-carboxamide
FR8
FR8
表記:1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(5-PHENYLPENTANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE
組成式:C27 H31 N5 O3
SMILES:O=C(N)c1ncn(c1)C(CO)CCn3c2cc(ccc2cc3)NC(=O)CCCCc4ccccc4
InChi:InChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1
別名:FR235380
定義日:2003-09-15
最終更新日:2021-03-01
識別子（ID）:1-[(1R)-1-(hydroxymethyl)-3-{6-[(5-phenylpentanoyl)amino]-1H-indol-1-yl}propyl]-1H-imidazole-4-carboxamide
12P
12P
表記:DODECAETHYLENE GLYCOL
組成式:C24 H50 O13
SMILES:O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO
InChi:InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2
別名:POLYETHYLENE GLYCOL PEG400
定義日:2004-06-15
最終更新日:2021-03-01
識別子（ID）:3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol
FRC
FRC
表記:1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE
組成式:C19 H21 N3 O3
SMILES:O=C(c1ncn(c1)C(C(O)C)CCOc3cc2ccccc2cc3)N
InChi:InChI=1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1
別名:FR247581
定義日:2003-12-16
最終更新日:2021-03-01
識別子（ID）:3-(4-carbamoyl-1H-imidazol-1-yl)-1,3,4-trideoxy-5-O-naphthalen-2-yl-D-erythro-pentitol
FRG
FRG
表記:2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER
組成式:C26 H30 N4 O3
SMILES:O=C(OC)C(NC(=O)CC1CCCN(C(=[N@H])N)C1)Cc3ccc(C#Cc2ccccc2)cc3
InChi:InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m1/s1
別名:(R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
定義日:2002-07-03
最終更新日:2021-03-01
識別子（ID）:methyl N-{[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl}-4-(phenylethynyl)-L-phenylalaninate

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件を2024-10-16に公開中

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