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5R6
5R6
表記:Nogalamycin RO
組成式:C35 H41 N O14
SMILES:COC(=O)[CH]1c2cc3C(=O)c4c5O[CH]6C[CH]([CH](O)[C](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[CH](C[C]1(C)O)O[CH]7C[CH](O)[CH](O)[CH](C)O7)N(C)C
InChi:InChI=1S/C35H41NO14/c1-12-27(39)18(38)10-20(47-12)48-19-11-34(2,45)26(33(44)46-6)13-7-14-23(29(41)22(13)19)30(42)24-17(37)8-15-31(25(24)28(14)40)49-21-9-16(36(4)5)32(43)35(15,3)50-21/h7-8,12,16,18-21,26-27,32,37-39,41,43,45H,9-11H2,1-6H3/t12-,16-,18-,19-,20-,21+,26-,27-,32-,34-,35+/m0/s1
定義日:2015-11-13
最終更新日:2016-05-06
公開日:2016-05-11
M3O
M3O
表記:3'-O-(N-formyl-L-methionyl)adenosine 5'-(dihydrogen phosphate)
組成式:C16 H23 N6 O9 P S
SMILES:P(OCC1C(C(C(O1)n2cnc3c(N)ncnc23)O)OC(=O)C(CCSC)NC=O)(O)(=O)O
InChi:InChI=1S/C16H23N6O9PS/c1-33-3-2-8(21-7-23)16(25)31-12-9(4-29-32(26,27)28)30-15(11(12)24)22-6-20-10-13(17)18-5-19-14(10)22/h5-9,11-12,15,24H,2-4H2,1H3,(H,21,23)(H2,17,18,19)(H2,26,27,28)/t8-,9+,11+,12+,15+/m0/s1
定義日:2015-04-06
最終更新日:2015-05-29
公開日:2015-06-03
識別子（ID）:3'-O-(N-formyl-L-methionyl)adenosine 5'-(dihydrogen phosphate)
3M8
3M8
表記:2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid
組成式:C9 H8 F N O4 S2
SMILES:O=S(=O)(O)CCSc1cc(O)cc(F)c1C#N
InChi:InChI=1S/C9H8FNO4S2/c10-8-3-6(12)4-9(7(8)5-11)16-1-2-17(13,14)15/h3-4,12H,1-2H2,(H,13,14,15)
定義日:2014-09-22
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:2-[(2-cyano-3-fluoro-5-hydroxyphenyl)sulfanyl]ethanesulfonic acid
2DY
2DY
表記:(3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide
組成式:C34 H45 N5 O4
SMILES:O=C(NC(C(=O)N3CC2N(c1ccccc1C2)CC3C(=O)NC4c5c(OCC4)cccc5)C6CCCCC6)C(NC)CC
InChi:InChI=1S/C34H45N5O4/c1-3-26(35-2)32(40)37-31(22-11-5-4-6-12-22)34(42)39-20-24-19-23-13-7-9-15-28(23)38(24)21-29(39)33(41)36-27-17-18-43-30-16-10-8-14-25(27)30/h7-10,13-16,22,24,26-27,29,31,35H,3-6,11-12,17-21H2,1-2H3,(H,36,41)(H,37,40)/t24-,26-,27+,29-,31-/m0/s1
定義日:2013-09-25
最終更新日:2013-12-06
公開日:2013-12-11
識別子（ID）:(3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide
CTD
CTD
表記:3-DEAZACYTIDINE
組成式:C10 H14 N2 O5
SMILES:O=C1C=C(N)C=CN1C2OC(C(O)C2O)CO
InChi:InChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9-,10-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4-amino-1-beta-D-ribofuranosylpyridin-2(1H)-one
H5U
H5U
表記:N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
組成式:C24 H26 F N3 O6 S2
SMILES:Fc1ccc(cc1)CN4C(=O)C(C3=NS(=O)(=O)c2c(cccc23)CNS(=O)(=O)C)=C(O)C4C(C)(C)C
InChi:InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-20(29)18(23(30)28(22)13-14-8-10-16(25)11-9-14)19-17-7-5-6-15(12-26-35(4,31)32)21(17)36(33,34)27-19/h5-11,22,26,29H,12-13H2,1-4H3/t22-/m1/s1
定義日:2009-04-29
最終更新日:2011-06-04
識別子（ID）:N-({3-[(5S)-5-tert-butyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-1,2-benzisothiazol-7-yl}methyl)methanesulfonamide
LMG
LMG
表記:1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE
組成式:C45 H86 O10
SMILES:O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C45H86O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51H,3-37H2,1-2H3/t38-,39-,42+,43+,44-,45-/m1/s1
定義日:2001-06-25
最終更新日:2011-06-04
識別子（ID）:(2S)-3-(beta-D-galactopyranosyloxy)propane-1,2-diyl dioctadecanoate
OGA
OGA
表記:N-OXALYLGLYCINE
組成式:C4 H5 N O5
SMILES:O=C(O)C(=O)NCC(=O)O
InChi:InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)
定義日:2002-08-12
最終更新日:2011-06-04
識別子（ID）:N-(carboxycarbonyl)glycine
REO
REO
表記:PERRHENATE
組成式:O4 Re
SMILES:[O-][Re](=O)(=O)=O
InChi:InChI=1S/4O.Re/q
定義日:2000-12-13
最終更新日:2011-06-04
識別子（ID）:oxido(trioxo)rhenium
NGM
NGM
表記:NOGALAMYCIN
組成式:C39 H49 N O16
SMILES:O=C(OC)C7c4c(c(O)c5C(=O)c3c(O)cc1c(OC2OC1(C(O)C(N(C)C)C2O)C)c3C(=O)c5c4)C(OC6OC(C)C(OC)C(OC)(C)C6OC)CC7(O)C
InChi:InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:methyl (2R,3S,4R,5R,6R,11S,13S,14R)-11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-3,4,5,6,9,11,12,13,14,16-decahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-14-carboxylate
NGP
NGP
表記:NOGALAMYCIN (PROTONATED FORM)
組成式:C39 H52 N O16
SMILES:O=C(OC)C3C1=CC7C(=C(O)C1C(OC2OC(C)C(OC)C(OC)(C)C2OC)CC3(O)C)C(=O)c6c(O)cc4c(OC5OC4(C(O)C(C5O)[NH+](C)C)C)c6C7=O
InChi:InChI=1S/C39H51NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,16,19-20,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/p+1/t14-,16-,19-,20-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1
定義日:2002-02-21
最終更新日:2011-06-04
識別子（ID）:(2R,3S,4R,5R,6R,10aS,11S,13S,14R,15aS)-11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-3,5,8,10,13-pentahydroxy-14-(methoxycarbonyl)-N,N,6,13-tetramethyl-9,16-dioxo-3,4,5,6,9,10a,11,12,13,14,15a,16-dodecahydro-2H-2,6-epoxytetraceno[1,2-b]oxocin-4-aminium
NGU
NGU
表記:U-58872, HYDROXY DERIVATIVE OF NOGALAMYCIN
組成式:C39 H49 N O17
SMILES:O=C(OC)C7c4c(c(O)c5C(=O)c3c(O)cc1c(OC2OC1(C(O)C(N(C)CO)C2O)C)c3C(=O)c5c4)C(OC6OC(C)C(OC)C(OC)(C)C6OC)CC7(O)C
InChi:InChI=1S/C39H49NO17/c1-14-32(50-6)39(4,53-9)33(51-7)36(54-14)55-19-12-37(2,49)24(34(48)52-8)15-10-16-21(27(44)20(15)19)28(45)22-18(42)11-17-30(23(22)26(16)43)56-35-29(46)25(40(5)13-41)31(47)38(17,3)57-35/h10-11,14,19,24-25,29,31-33,35-36,41-42,44,46-47,49H,12-13H2,1-9H3/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:methyl (2R,3S,4R,5R,6R,11S,13S,14R)-11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-3,5,8,10,13-pentahydroxy-4-[(hydroxymethyl)(methyl)amino]-6,13-dimethyl-9,16-dioxo-3,4,5,6,9,11,12,13,14,16-decahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-14-carboxylate
MMM
MMM
表記:(S,E)-3-HYDROXY-2-((3-HYDROXY-2-METHYL-5-(PHOSPHONOOXYMETHYL)PYRIDIN-4-YL)METHYLENEAMINO)-2-METHYLPROPANOIC ACID
組成式:C12 H17 N2 O8 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)(C)CO
InChi:InChI=1S/C12H17N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3-4,15-16H,5-6H2,1-2H3,(H,17,18)(H2,19,20,21)/b14-4+/t12-/m0/s1
定義日:2007-07-25
最終更新日:2011-06-04
識別子（ID）:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-2-methyl-L-serine
MNG
MNG
表記:MENOGARIL
組成式:C28 H31 N O10
SMILES:O=C4c3c(O)cc1c(OC2OC1(C(O)C(N(C)C)C2O)C)c3C(=O)c5cc6c(c(O)c45)C(OC)CC(O)(C)C6
InChi:InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19+,23+,25-,26-,27-,28-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(2R,3S,4R,5R,6R,11R,13R)-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-3,4,5,6,11,12,13,14-octahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-9,16-dione
SP0
SP0
表記:3-FLUORO-N-[1-(4-FLUOROPHENYL)-3-(2-THIENYL)-1H-PYRAZOL-5-YL]BENZENESULFONAMIDE
組成式:C19 H13 F2 N3 O2 S2
SMILES:Fc1cccc(c1)S(=O)(=O)Nc3n(nc(c2sccc2)c3)c4ccc(F)cc4
InChi:InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H
定義日:2006-02-15
最終更新日:2011-06-04
識別子（ID）:3-fluoro-N-[1-(4-fluorophenyl)-3-thiophen-2-yl-1H-pyrazol-5-yl]benzenesulfonamide
SPF
SPF
表記:SINAPOYL COENZYME A
組成式:C32 H44 N7 O20 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C4(O)C(C)(C)C4OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C=Cc5cc(OC)c(O)c(OC)c5
InChi:InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32?/m1/s1
定義日:2004-03-30
最終更新日:2011-06-04
識別子（ID）:S-(2-{[3-({[(1R,3R)-3-{[(S)-{[(S)-{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-1-hydroxy-2,2-dimethylcyclopropyl]carbonyl}amino)propanoyl]amino}ethyl) (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enethioate (non-preferred name)
PFT
PFT
表記:4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol
組成式:C15 H13 N O3
SMILES:O=C(c1ccc(O)cc1O)N3Cc2ccccc2C3
InChi:InChI=1S/C15H13NO3/c17-12-5-6-13(14(18)7-12)15(19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17-18H,8-9H2
定義日:2009-10-22
最終更新日:2011-06-04
識別子（ID）:1,3-dihydro-2H-isoindol-2-yl(2,4-dihydroxyphenyl)methanone
DIO
DIO
表記:1,4-DIETHYLENE DIOXIDE
組成式:C4 H8 O2
SMILES:O1CCOCC1
InChi:InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:1,4-dioxane
DJK
DJK
表記:N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE
組成式:C17 H13 Br N4 O
SMILES:Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)C=C
InChi:InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
定義日:2006-08-02
最終更新日:2011-06-04
識別子（ID）:N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide
BML
BML
表記:4-BROMOPHENOL
組成式:C6 H5 Br O
SMILES:Brc1ccc(O)cc1
InChi:InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
定義日:2004-04-29
最終更新日:2011-06-04
識別子（ID）:4-bromophenol
UP1
UP1
表記:URIDINE-5'-DIPHOSPHATE-2-DEOXY-2-FLUOROGALACTOSE
組成式:C15 H23 F N2 O16 P2
SMILES:O=P(OC1OC(C(O)C(O)C1F)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6-,8+,9+,10+,11+,12-,13-,14-/m1/s1
定義日:2006-12-22
最終更新日:2011-06-04
識別子（ID）:[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5R,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
MW1
MW1
表記:MANGANESE ION, 1 WATER COORDINATED
組成式:H2 Mn O
SMILES:O|[Mn++]
InChi:InChI=1/Mn.H2O/h
定義日:2000-03-20
最終更新日:2008-10-14
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