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EPD
EPD
表記:EPOTHILONE D
組成式:C27 H41 N O5 S
SMILES:O=C1C(C)C(O)C(C)CCCC(=CCC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C)C
InChi:InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
定義日:2003-07-03
最終更新日:2012-01-05
識別子（ID）:(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]oxacyclohexadec-13-ene-2,6-dione
AJ3
AJ3
表記:3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-THIOL
組成式:C6 H10 O S2
SMILES:O=S(CC=C)CC=CS
InChi:InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1
定義日:1999-07-08
最終更新日:2012-01-05
識別子（ID）:(1E)-3-[(R)-prop-2-en-1-ylsulfinyl]prop-1-ene-1-thiol
2PF
2PF
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3R,3aS)-1-hydroxy-10,11-dimethyl-4,6-dioxo-3-(pentafluorophenyl)-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate
組成式:C36 H38 F5 N9 O16 P2
SMILES:Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C]67[CH](C[CH](O)N7c2cc1C)c8c(F)c(F)c(F)c(F)c8F
InChi:InChI=1S/C36H38F5N9O16P2/c1-11-3-14-15(4-12(11)2)50-19(53)5-13(20-21(37)23(39)25(41)24(40)22(20)38)36(50)33(46-35(58)47-34(36)57)48(14)6-16(51)27(54)17(52)7-63-67(59,60)66-68(61,62)64-8-18-28(55)29(56)32(65-18)49-10-45-26-30(42)43-9-44-31(26)49/h3-4,9-10,13,16-19,27-29,32,51-56H,5-8H2,1-2H3,(H,59,60)(H,61,62)(H2,42,43,44)(H,47,57,58)/t13-,16+,17-,18-,19-,27+,28-,29-,32-,36+/m1/s1
定義日:2010-01-10
最終更新日:2012-01-05
AYD
AYD
表記:4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL DIPHOSPHATE
組成式:C11 H20 N4 O7 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC/C=C(/NCc1cnc(nc1N)C)C
InChi:InChI=1S/C11H20N4O7P2/c1-8(13-6-10-7-14-9(2)15-11(10)12)4-3-5-21-24(19,20)22-23(16,17)18/h4,7,13H,3,5-6H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/b8-4+
定義日:2002-10-31
最終更新日:2012-01-05
識別子（ID）:(3E)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}pent-3-en-1-yl trihydrogen diphosphate
2LF
2LF
表記:(6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
組成式:C10 H12 N5 O7 P
SMILES:O=P(O)(O)OC3c2nc1C(=O)NC(=Nc1n2C4OC3C(O)C4)N
InChi:InChI=1S/C10H12N5O7P/c11-10-13-7-4(9(17)14-10)12-8-6(22-23(18,19)20)5-2(16)1-3(21-5)15(7)8/h2-3,5-6,16H,1H2,(H2,18,19,20)(H3,11,13,14,17)/t2-,3+,5-,6+/m0/s1
定義日:2011-07-21
最終更新日:2011-12-30
識別子（ID）:(6S,7S,8S,10R)-2-amino-8-hydroxy-4-oxo-3,6,7,8,9,10-hexahydro-4H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate
PPG
PPG
表記:(2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
組成式:C14 H20 N3 O8 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1C/N=C(C=COCCN)C(=O)O)C
InChi:InChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,17-12+
定義日:1999-07-08
最終更新日:2011-12-22
識別子（ID）:(2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
TBM
TBM
表記:4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
組成式:C11 H21 N O3
SMILES:O=C(O)C(N(C)C)C(O)C(C/C=C/C)C
InChi:InChI=1S/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1
定義日:1999-07-08
最終更新日:2011-12-12
識別子（ID）:4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(dimethylamino)-L-xylonic acid
B7D
B7D
表記:(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
組成式:C8 H8 Cl3 N3 O4 S2
SMILES:O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N
InChi:InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
定義日:2009-08-10
最終更新日:2011-12-12
識別子（ID）:(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
TAE
TAE
表記:N1-[(E)-4-DIHYDROXYPHOSPHONYL-BUT-2-ENYL]-THYMINE
組成式:C9 H14 N2 O8 P2
SMILES:CC1=CN(CC=CC[P](O)(=O)O[P](O)(O)=O)C(=O)NC1=O
InChi:InChI=1S/C9H14N2O8P2/c1-7-6-11(9(13)10-8(7)12)4-2-3-5-20(14,15)19-21(16,17)18/h2-3,6H,4-5H2,1H3,(H,14,15)(H,10,12,13)(H2,16,17,18)/b3-2+
定義日:2010-11-08
最終更新日:2011-12-02
識別子（ID）:[(E)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]-phosphonooxy-phosphinic acid
H6P
H6P
表記:(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
組成式:C5 H12 O8 P2
SMILES:O=P(O)(O)OP(=O)(OCC=C(/C)CO)O
InChi:InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
定義日:2011-07-22
最終更新日:2011-11-25
識別子（ID）:(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
YJC
YJC
表記:(4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide
組成式:C25 H25 Cl2 N3 O4 S
SMILES:O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(Cl)cc3)CC4)C5
InChi:InChI=1S/C25H25Cl2N3O4S/c26-17-7-5-16(6-8-17)25(11-12-25)23(32)30-14-18(35(33,34)21-4-2-1-3-19(21)27)13-20(30)22(31)29-24(15-28)9-10-24/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
定義日:2011-05-19
最終更新日:2011-11-21
識別子（ID）:(4R)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide
YCF
YCF
表記:(2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide
組成式:C19 H24 N10 O3
SMILES:O=C(Nc1ccc(cc1)C(=NNC(=NO)N)C)Nc2ccc(C(=NNC(=[N@H])NO)C)cc2
InChi:InChI=1S/C19H24N10O3/c1-11(24-26-17(20)28-31)13-3-7-15(8-4-13)22-19(30)23-16-9-5-14(6-10-16)12(2)25-27-18(21)29-32/h3-10,31-32H,1-2H3,(H3,20,26,28)(H3,21,27,29)(H2,22,23,30)/b24-11+,25-12+
定義日:2011-03-14
最終更新日:2011-11-11
識別子（ID）:(2E)-N-hydroxy-2-(1-{4-[({4-[(1E)-N-(N'-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}carbamoyl)amino]phenyl}ethylidene)hydrazinecarboximidamide
UPX
UPX
表記:N-{4-[(1E)-N-1H-IMIDAZOL-2-YLETHANEHYDRAZONOYL]PHENYL}-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
組成式:C20 H17 N7 O3
SMILES:[O-][N+](=O)c2cccc1cc(nc12)C(=O)Nc4ccc(/C(=N/Nc3nccn3)C)cc4
InChi:InChI=1S/C20H17N7O3/c1-12(25-26-20-21-9-10-22-20)13-5-7-15(8-6-13)23-19(28)16-11-14-3-2-4-17(27(29)30)18(14)24-16/h2-11,24H,1H3,(H,23,28)(H2,21,22,26)/b25-12+
定義日:2011-03-16
最終更新日:2011-11-11
識別子（ID）:N-{4-[(1E)-N-1H-imidazol-2-ylethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide
NXP
NXP
表記:N-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H-INDOLE-3-CARBOXAMIDE
組成式:C18 H18 N6 O
SMILES:O=C(c2c1ccccc1nc2)Nc3ccc(C(=NNC(=[N@H])N)C)cc3
InChi:InChI=1S/C18H18N6O/c1-11(23-24-18(19)20)12-6-8-13(9-7-12)22-17(25)15-10-21-16-5-3-2-4-14(15)16/h2-10,21H,1H3,(H,22,25)(H4,19,20,24)/b23-11+
定義日:2011-03-16
最終更新日:2011-11-11
識別子（ID）:N-{4-[(1E)-N-carbamimidoylethanehydrazonoyl]phenyl}-1H-indole-3-carboxamide
S69
S69
表記:N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
組成式:C17 H18 N2 O4
SMILES:O=C(N/N=C/c1c(cc(O)cc1O)C)Cc2cccc(OC)c2
InChi:InChI=1S/C17H18N2O4/c1-11-6-13(20)9-16(21)15(11)10-18-19-17(22)8-12-4-3-5-14(7-12)23-2/h3-7,9-10,20-21H,8H2,1-2H3,(H,19,22)/b18-10+
定義日:2010-12-03
最終更新日:2011-11-11
識別子（ID）:N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
13I
13I
表記:(E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE
組成式:C20 H26 Cl N O6
SMILES:CCO[CH](O)[CH]1CCCC=CCCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O
InChi:InChI=1S/C20H26ClNO6/c1-2-28-20(27)12-8-6-4-3-5-7-9-22-19(26)17-13(10-14(12)23)18(21)16(25)11-15(17)24/h3,5,11-12,20,24-25,27H,2,4,6-10H2,1H3,(H,22,26)/b5-3+/t12-,20+/m0/s1
定義日:2010-11-08
最終更新日:2011-11-11
識別子（ID）:(4R,8E)-18-chloro-4-[(R)-ethoxy-hydroxy-methyl]-15,17-dihydroxy-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-3,13-dione
HCW
HCW
表記:1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEHYDRAZONOYL]PHENYL}UREA
組成式:C23 H28 N10 O
SMILES:O=C(Nc2ccc(C(=NNC1=NCCN1)C)cc2)Nc4ccc(/C(=N/NC3=NCCN3)C)cc4
InChi:InChI=1S/C23H28N10O/c1-15(30-32-21-24-11-12-25-21)17-3-7-19(8-4-17)28-23(34)29-20-9-5-18(6-10-20)16(2)31-33-22-26-13-14-27-22/h3-10H,11-14H2,1-2H3,(H2,24,25,32)(H2,26,27,33)(H2,28,29,34)/b30-15+,31-16+
定義日:2011-03-16
最終更新日:2011-11-11
識別子（ID）:1,3-bis{4-[(1E)-N-(4,5-dihydro-1H-imidazol-2-yl)ethanehydrazonoyl]phenyl}urea
BXL
BXL
表記:(3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide
組成式:C20 H23 N3 O2
SMILES:O=C(Nc1ccccc1N)CCC/C=C/CC(=O)Nc2ccccc2
InChi:InChI=1S/C20H23N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h1,3-6,8-13H,2,7,14-15,21H2,(H,22,24)(H,23,25)/b6-1+
定義日:2010-05-07
最終更新日:2011-10-28
識別子（ID）:(3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide
546
546
表記:2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine
組成式:C18 H17 N5 O
SMILES:n2c1c(nc(OC)cc1)n4c(c2C)c(nc4c3c(ccnc3)C)C
InChi:InChI=1S/C18H17N5O/c1-10-7-8-19-9-13(10)17-21-12(3)16-11(2)20-14-5-6-15(24-4)22-18(14)23(16)17/h5-9H,1-4H3
定義日:2011-07-11
最終更新日:2011-10-21
識別子（ID）:2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine
AZB
AZB
表記:4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol
組成式:C15 H16 N2 O
SMILES:N(=N/c1ccc(O)cc1)c2ccc(cc2)C(C)C
InChi:InChI=1S/C15H16N2O/c1-11(2)12-3-5-13(6-4-12)16-17-14-7-9-15(18)10-8-14/h3-11,18H,1-2H3/b17-16+
定義日:2011-03-14
最終更新日:2011-10-14
識別子（ID）:4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol
ERA
ERA
表記:(7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide
組成式:C41 H75 N O3
SMILES:O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCC=C/CCCCCCC=CC=CCCCCC
InChi:InChI=1S/C41H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,15,17,25,27,34,36,39-40,43-44H,3-10,12,14,16,18-24,26,28-33,35,37-38H2,1-2H3,(H,42,45)/b13-11+,17-15+,27-25-,36-34+/t39-,40-/m0/s1
定義日:2011-04-04
最終更新日:2011-10-07
識別子（ID）:(7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide
3GD
3GD
表記:N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide
組成式:C52 H99 N O13
SMILES:O=C(NC(COC2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C52H99NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h33,35,40-43,45-52,54-56,58-62H,3-32,34,36-39H2,1-2H3,(H,53,57)/b35-33+/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1
定義日:2011-08-21
最終更新日:2011-09-30
識別子（ID）:N-[(2S,3R,4E)-1-{[4-O-(beta-D-galactopyranosyl)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]docosanamide
MFM
MFM
表記:(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
組成式:C17 H12 Cl N O4 S2
SMILES:S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3
InChi:InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+
定義日:2005-06-15
最終更新日:2011-09-26
識別子（ID）:3-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
3SB
3SB
表記:(2S)-2-amino-N'-[(1E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide
組成式:C16 H17 N3 O3
SMILES:O=C(N/N=C/c1c(cc(O)cc1O)C)C(c2ccccc2)N
InChi:InChI=1S/C16H17N3O3/c1-10-7-12(20)8-14(21)13(10)9-18-19-16(22)15(17)11-5-3-2-4-6-11/h2-9,15,20-21H,17H2,1H3,(H,19,22)/b18-9+/t15-/m0/s1
定義日:2010-09-30
最終更新日:2011-09-23
識別子（ID）:(2S)-2-amino-N'-[(E)-(2,4-dihydroxy-6-methylphenyl)methylidene]-2-phenylethanehydrazide
4SB
4SB
表記:(2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide
組成式:C17 H18 Br N3 O2
SMILES:Brc2cc(/C=N/NC(=O)C(c1ccccc1)CCN)ccc2O
InChi:InChI=1S/C17H18BrN3O2/c18-15-10-12(6-7-16(15)22)11-20-21-17(23)14(8-9-19)13-4-2-1-3-5-13/h1-7,10-11,14,22H,8-9,19H2,(H,21,23)/b20-11+/t14-/m1/s1
定義日:2010-10-01
最終更新日:2011-09-23
識別子（ID）:(2R)-4-amino-N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide

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件を2024-08-07に公開中

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