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CS
CS
表記:CESIUM ION
組成式:Cs
SMILES:[Cs+]
InChi:InChI=1S/Cs/q+1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:caesium
CS5
CS5
表記:N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
組成式:C33 H41 F2 N3 O4
SMILES:O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc3cc(OC)ccc3)C
InChi:InChI=1S/C33H41F2N3O4/c1-5-10-38(11-6-2)33(41)26-13-22(3)12-25(18-26)32(40)37-30(17-24-14-27(34)19-28(35)15-24)31(39)21-36-20-23-8-7-9-29(16-23)42-4/h7-9,12-16,18-19,30-31,36,39H,5-6,10-11,17,20-21H2,1-4H3,(H,37,40)/t30-,31+/m0/s1
定義日:2007-07-23
最終更新日:2011-06-04
識別子（ID）:N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
CS7
CS7
表記:N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
組成式:C35 H43 F2 N3 O4
SMILES:O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(OCc3ccccc3)C4)C
InChi:InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1
定義日:2007-07-26
最終更新日:2011-06-04
識別子（ID）:N'-[(1S,2R)-2-[(2R,4R)-4-(benzyloxy)pyrrolidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
CS8
CS8
表記:3-THIAOCTANOYL-COENZYME A
組成式:C28 H48 N7 O17 P3 S2
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CSCCCCC
InChi:InChI=1S/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23+,27-/m1/s1
定義日:2003-05-12
最終更新日:2011-06-04
識別子（ID）:S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (pentylsulfanyl)ethanethioate (non-preferred name)
CS9
CS9
表記:N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
組成式:C34 H41 F2 N3 O4
SMILES:O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(Oc3ccccc3)C4
InChi:InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
定義日:2007-07-26
最終更新日:2011-06-04
識別子（ID）:N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R,4R)-4-phenoxypyrrolidin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
AUC
AUC
表記:GOLD (I) CYANIDE ION
組成式:C2 Au N2
SMILES:N#C[Au]C#N
InChi:InChI=1S/2CN.Au/c2*1-2
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:bis(cyano-kappaC)gold
AUP
AUP
表記:2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE
組成式:C24 H21 N2 P
SMILES:n1ccccc1c3c5c(c(c2ncccc2)p3c4ccccc4)CCCC5
InChi:InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2
定義日:2005-07-20
最終更新日:2011-06-04
識別子（ID）:2,2'-(2-phenyl-4,5,6,7-tetrahydro-2H-isophosphindole-1,3-diyl)dipyridine
HX0
HX0
表記:N,N,N-trioctyloctan-1-aminium
組成式:C32 H68 N
SMILES:[N+](CCCCCCCC)(CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChi:InChI=1S/C32H68N/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1
定義日:2008-08-14
最終更新日:2011-06-04
識別子（ID）:N,N,N-trioctyloctan-1-aminium
AUR
AUR
表記:AUROVERTIN B
組成式:C25 H32 O8
SMILES:O=C1OC(=C(C(OC)=C1)C)C=CC=CC=CC3OC2(C(OC(=O)C)C(OC2CC)(C3O)C)C
InChi:InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(1S)-4-O-acetyl-1,5:3,6-dianhydro-7,8-dideoxy-1-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-3,5-dimethyl-D-glycero-L-talo-octitol
HXA
HXA
表記:DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
組成式:C22 H32 O2
SMILES:O=C(O)CCC=C/C/C=CCC=C/CC=C/CC=C/CC=C/CC
InChi:InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
定義日:2000-08-03
最終更新日:2011-06-04
識別子（ID）:(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
HXB
HXB
表記:4'-methylthymidine 5'-(tetrahydrogen triphosphate)
組成式:C11 H19 N2 O14 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)C
InChi:InChI=1S/C11H19N2O14P3/c1-6-4-13(10(16)12-9(6)15)8-3-7(14)11(2,25-8)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,7-8,14H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H,12,15,16)(H2,17,18,19)/t7-,8+,11+/m0/s1
定義日:2010-03-31
最終更新日:2011-06-04
識別子（ID）:4'-methylthymidine 5'-(tetrahydrogen triphosphate)
HXC
HXC
表記:HEXANOYL-COENZYME A
組成式:C27 H46 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCC
InChi:InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:S-{(9R,13R,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} hexanethioate (non-preferred name)
HXH
HXH
表記:(1S,2S,3R,6R)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
組成式:C19 H21 N O4
SMILES:OC3C(NCc2ccc(Oc1ccccc1)cc2)C=CC(O)C3O
InChi:InChI=1S/C19H21NO4/c21-17-11-10-16(18(22)19(17)23)20-12-13-6-8-15(9-7-13)24-14-4-2-1-3-5-14/h1-11,16-23H,12H2/t16-,17-,18+,19+/m1/s1
定義日:2008-10-06
最終更新日:2011-06-04
識別子（ID）:(1S,2S,3R,6R)-6-[(4-phenoxybenzyl)amino]cyclohex-4-ene-1,2,3-triol
AVC
AVC
表記:ADENOSINE-5'-MONOPHOSPHATE-2',3'-VANADATE
組成式:C10 H13 N5 O9 P V
SMILES:O=[V]1(OC2C(OC(C2O1)COP(=O)(O)O)n3c4ncnc(N)c4nc3)O
InChi:InChI=1S/C10H12N5O7P.H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20
定義日:2002-07-25
最終更新日:2011-06-04
識別子（ID）:[5'-adenylato(2-)-kappa~2~O~2'~,O~3'~](hydroxy)oxovanadium
AVD
AVD
表記:1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
組成式:C23 H12 Cl2 F2 N2 O5
SMILES:Fc1cc(F)cc(Cl)c1Nc4c(Cl)cc2c(C(=O)C(=CN2c3ccccc3C(=O)O)C(=O)O)c4
InChi:InChI=1S/C23H12Cl2F2N2O5/c24-14-8-19-12(7-17(14)28-20-15(25)5-10(26)6-16(20)27)21(30)13(23(33)34)9-29(19)18-4-2-1-3-11(18)22(31)32/h1-9,28H,(H,31,32)(H,33,34)
定義日:2008-03-11
最終更新日:2011-06-04
識別子（ID）:1-(2-carboxyphenyl)-7-chloro-6-[(2-chloro-4,6-difluorophenyl)amino]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
HXP
HXP
表記:3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID
組成式:C16 H14 O5
SMILES:O=C(O)CCC2c3c(Oc1c2ccc(O)c1)cc(O)cc3
InChi:InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid
AVG
AVG
表記:2-AMINO-4-(2-AMINO-ETHOXY)-BUTYRIC ACID
組成式:C6 H14 N2 O3
SMILES:O=C(O)C(N)CCOCCN
InChi:InChI=1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
定義日:2001-03-26
最終更新日:2011-06-04
識別子（ID）:O-(2-aminoethyl)-L-homoserine
HXS
HXS
表記:4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
組成式:C18 H22 O2
SMILES:Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC
InChi:InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
定義日:2008-04-30
最終更新日:2011-06-04
識別子（ID）:4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
HXZ
HXZ
表記:4'-ethylthymidine 5'-(tetrahydrogen triphosphate)
組成式:C12 H21 N2 O14 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2(OC(N1C(=O)NC(=O)C(=C1)C)CC2O)CC
InChi:InChI=1S/C12H21N2O14P3/c1-3-12(6-25-30(21,22)28-31(23,24)27-29(18,19)20)8(15)4-9(26-12)14-5-7(2)10(16)13-11(14)17/h5,8-9,15H,3-4,6H2,1-2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t8-,9+,12+/m0/s1
定義日:2010-03-31
最終更新日:2011-06-04
識別子（ID）:4'-ethylthymidine 5'-(tetrahydrogen triphosphate)
AVP
AVP
表記:ACYCLOVIR TRIPHOSPHATE
組成式:C8 H14 N5 O12 P3
SMILES:NC1=Nc2n(COCCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)cnc2C(=O)N1
InChi:InChI=1S/C8H14N5O12P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,11,12,14)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
HY2
HY2
表記:2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
組成式:C34 H39 N5 O5
SMILES:O=C6N7C(CNc5cc(OCCCN4CCN(CCN3C(=O)c1c2c(ccc1)cccc2C3=O)CC4)c(OC)cc56)CCC7
InChi:InChI=1S/C34H39N5O5/c1-43-29-20-27-28(35-22-24-8-4-12-38(24)34(27)42)21-30(29)44-19-5-11-36-13-15-37(16-14-36)17-18-39-32(40)25-9-2-6-23-7-3-10-26(31(23)25)33(39)41/h2-3,6-7,9-10,20-21,24,35H,4-5,8,11-19,22H2,1H3/t24-/m0/s1
定義日:2010-05-19
最終更新日:2011-06-04
識別子（ID）:2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
AVX
AVX
表記:3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
組成式:C11 H10 Br N3 O2
SMILES:Brc1cc(cc2OCOc12)c3nn(c(N)c3)C
InChi:InChI=1S/C11H10BrN3O2/c1-15-10(13)4-8(14-15)6-2-7(12)11-9(3-6)16-5-17-11/h2-4H,5,13H2,1H3
定義日:2010-09-29
最終更新日:2011-06-04
識別子（ID）:3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine
HYA
HYA
表記:2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACID
組成式:C4 H9 N O5
SMILES:N(/O)=C(/O)C(O)C(O)CO
InChi:InChI=1S/C4H9NO5/c6-1-2(7)3(8)4(9)5-10/h2-3,6-8,10H,1H2,(H,5,9)/t2-,3+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(1Z,2S,3R)-N,2,3,4-tetrahydroxybutanimidic acid
HYB
HYB
表記:[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYL-VALINYL]-PHENYLALANINOL
組成式:C32 H42 N2 O5 S
SMILES:O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)CO)C(C)C)Cc3c2ccccc2ccc3
InChi:InChI=1S/C32H42N2O5S/c1-22(2)29(31(37)33-27(20-35)18-23-12-7-6-8-13-23)34-30(36)26(21-40(38,39)32(3,4)5)19-25-16-11-15-24-14-9-10-17-28(24)25/h6-17,22,26-27,29,35H,18-21H2,1-5H3,(H,33,37)(H,34,36)/t26-,27+,29+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-[(1S)-1-benzyl-2-hydroxyethyl]-N~2~-[(2S)-3-(tert-butylsulfonyl)-2-(naphthalen-1-ylmethyl)propanoyl]-L-valinamide
HYI
HYI
表記:(2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID
組成式:C8 H16 N2 O6 S
SMILES:O=C(NO)C(O)C(O)CSCCC(N)C(=O)O
InChi:InChI=1S/C8H16N2O6S/c9-4(8(14)15)1-2-17-3-5(11)6(12)7(13)10-16/h4-6,11-12,16H,1-3,9H2,(H,10,13)(H,14,15)/t4-,5-,6+/m0/s1
定義日:2006-01-20
最終更新日:2011-06-04
識別子（ID）:S-[(2R,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]-L-homocysteine

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