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C95
C95
表記:4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID
組成式:C15 H10 N2 O4 S
SMILES:O=C1C(SC(=[N@H])N1)=Cc3oc(c2ccc(C(=O)O)cc2)cc3
InChi:InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
定義日:2007-04-27
最終更新日:2011-06-04
識別子（ID）:4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
C96
C96
表記:4-{5-[(1Z)-1-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)ETHYL]-2-FURYL}BENZENESULFONAMIDE
組成式:C15 H13 N3 O4 S2
SMILES:O=C1C(SC(=[N@H])N1)=C(c3oc(c2ccc(cc2)S(=O)(=O)N)cc3)C
InChi:InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-
定義日:2007-04-30
最終更新日:2011-06-04
識別子（ID）:4-(5-{(1Z)-1-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]ethyl}furan-2-yl)benzenesulfonamide
C9A
C9A
表記:4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
組成式:C30 H29 Cl F N3 O5 S
SMILES:O=S(=O)(c1ccc(cc1)CN4c2cc(c(F)cc2C(=O)C(C(=O)OCc3ccc(Cl)cc3)=C4)N5CCN(C)CC5)C
InChi:InChI=1S/C30H29ClFN3O5S/c1-33-11-13-34(14-12-33)28-16-27-24(15-26(28)32)29(36)25(30(37)40-19-21-3-7-22(31)8-4-21)18-35(27)17-20-5-9-23(10-6-20)41(2,38)39/h3-10,15-16,18H,11-14,17,19H2,1-2H3
定義日:2010-11-04
最終更新日:2011-06-04
識別子（ID）:4-chlorobenzyl 6-fluoro-7-(4-methylpiperazin-1-yl)-1-[4-(methylsulfonyl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
T80
T80
表記:METHYLPENTA(OXYETHYL) HEPTADECANOATE
組成式:C29 H58 O7
SMILES:O=C(OCCOCCOCCOCCOCCOC)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C29H58O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(30)36-28-27-35-26-25-34-24-23-33-22-21-32-20-19-31-2/h3-28H2,1-2H3
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:3,6,9,12,15-pentaoxahexadec-1-yl octadecanoate
CA
CA
表記:CALCIUM ION
組成式:Ca
SMILES:[Ca+2]
InChi:InChI=1S/Ca/q+2
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:calcium
T87
T87
表記:[(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO)-METHYL]-1-METHYL-1H-BENZOIMIDAZOL-5-YL}-CYCLOPROPYL)-PYRIDIN-2-YL-METHYLENEAMINOOXY]-ACETIC ACID ETHYL ESTER
組成式:C29 H31 N7 O3
SMILES:O=C(OCC)CON=C(c1ncccc1)C5(c4ccc2c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4)CC5
InChi:InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
定義日:2000-11-22
最終更新日:2011-06-04
識別子（ID）:ethyl ({[(1E)-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene]amino}oxy)acetate
CA1
CA1
表記:ETHYL PROPIONATE
組成式:C5 H10 O2
SMILES:O=C(OCC)CC
InChi:InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
定義日:2005-09-14
最終更新日:2011-06-04
識別子（ID）:ethyl propanoate
CA4
CA4
表記:CYPROTERONE ACETATE
組成式:C24 H29 Cl O4
SMILES:O=C4C=C3C(Cl)=CC1C(CCC2(C(OC(=O)C)(C(=O)C)CCC12)C)C3(C)C5CC45
InChi:InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
定義日:2007-03-21
最終更新日:2011-06-04
識別子（ID）:(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-acetyl-5-chloro-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate
CAA
CAA
表記:ACETOACETYL-COENZYME A
組成式:C25 H40 N7 O18 P3 S
SMILES:O=C(C)CC(=O)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
InChi:InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
定義日:1999-07-08
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} 3-oxobutanethioate (non-preferred name)
CAE
CAE
表記:CAMPHANE
組成式:C10 H18
SMILES:CC2(C)C1CCC2(CC1)C
InChi:InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
定義日:2001-01-26
最終更新日:2011-06-04
識別子（ID）:(1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane
T8N
T8N
表記:(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
組成式:C7 H8 O6
SMILES:O=C(O)/C(=C/C(=O)O)CC(=O)OC
InChi:InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+
定義日:2009-02-10
最終更新日:2011-06-04
識別子（ID）:(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
CAG
CAG
表記:GUANOSINE 5'-TRIPHOSPHATE P3-[1-(2-NITROPHENYL)ETHYL ESTER]
組成式:C18 H23 N6 O16 P3
SMILES:[O-][N+](=O)c1ccccc1C(OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O)C
InChi:InChI=1S/C18H23N6O16P3/c1-8(9-4-2-3-5-10(9)24(28)29)38-42(32,33)40-43(34,35)39-41(30,31)36-6-11-13(25)14(26)17(37-11)23-7-20-12-15(23)21-18(19)22-16(12)27/h2-5,7-8,11,13-14,17,25-26H,6H2,1H3,(H,30,31)(H,32,33)(H,34,35)(H3,19,21,22,27)/t8-,11-,13-,14-,17-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5'-O-[(S)-hydroxy{[(S)-hydroxy({(S)-hydroxy[(1R)-1-(2-nitrophenyl)ethoxy]phosphoryl}oxy)phosphoryl]oxy}phosphoryl]guanosine
CAH
CAH
表記:5-EXO-HYDROXYCAMPHOR
組成式:C10 H16 O2
SMILES:O=C1CC2C(C)(C1(CC2O)C)C
InChi:InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CAI
CAI
表記:CARBOMYCIN A
組成式:C42 H67 N O16
SMILES:O=C(OC1C(O)(C)CC(OC1C)OC4C(OC(OC2C(OC)C(OC(=O)C)CC(=O)OC(C)CC3OC3C=CC(=O)C(C)CC2CC=O)C(O)C4N(C)C)C)CC(C)C
InChi:InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24-,25+,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
定義日:2001-10-31
最終更新日:2011-06-04
識別子（ID）:(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(1S,3R,7R,8S,9S,10R,12R,14E,16S)-7-(acetyloxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name)
CAL
CAL
表記:5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID
組成式:C16 H31 N O3
SMILES:O=C(O)C(CC(C)C)CC(O)C(N)CC1CCCCC1
InChi:InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid
CAM
CAM
表記:CAMPHOR
組成式:C10 H16 O
SMILES:O=C1CC2CCC1(C)C2(C)C
InChi:InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CAN
CAN
表記:CANALINE
組成式:C4 H10 N2 O3
SMILES:O=C(O)C(N)CCON
InChi:InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:O-amino-L-homoserine
CAO
CAO
表記:OXIDIZED COENZYME A
組成式:C21 H36 N7 O17 P3 S
SMILES:O=C(NCCSO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C21H36N7O17P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-40)8-42-48(38,39)45-47(36,37)41-7-11-15(44-46(33,34)35)14(30)20(43-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,40H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(3R,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaheptadecane-17-sulfenic acid 3,5-dioxide (non-preferred name)
CAP
CAP
表記:2-CARBOXYARABINITOL-1,5-DIPHOSPHATE
組成式:C6 H14 O13 P2
SMILES:O=P(O)(O)OCC(O)C(O)C(O)(C(=O)O)COP(=O)(O)O
InChi:InChI=1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/t3-,4-,6-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5-O-phosphono-2-C-[(phosphonooxy)methyl]-D-ribonic acid
CAR
CAR
表記:CYTOSINE ARABINOSE-5'-PHOSPHATE
組成式:C9 H14 N3 O8 P
SMILES:O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)pyrimidin-2(1H)-one
CAT
CAT
表記:DODECANE-TRIMETHYLAMINE
組成式:C15 H34 N
SMILES:C(CCCC[N+](C)(C)C)CCCCCCC
InChi:InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N,N,N-trimethyldodecan-1-aminium
CAV
CAV
表記:5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC ACID
組成式:C15 H29 N O4
SMILES:O=C(O)C(C(C)C)C(O)C(O)C(N)CC1CCCCC1
InChi:InChI=1S/C15H29NO4/c1-9(2)12(15(19)20)14(18)13(17)11(16)8-10-6-4-3-5-7-10/h9-14,17-18H,3-8,16H2,1-2H3,(H,19,20)/t11-,12+,13+,14+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5-amino-6-cyclohexyl-2,5,6-trideoxy-2-(1-methylethyl)-L-idonic acid
T95
T95
表記:N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide
組成式:C33 H38 N6 O4
SMILES:O=C(Nc1c(cccc1C)C)c3c(Oc2ccccc2OCC)nc(nc3)Nc5ccc(N4CCN(CCO)CC4)cc5
InChi:InChI=1S/C33H38N6O4/c1-4-42-28-10-5-6-11-29(28)43-32-27(31(41)36-30-23(2)8-7-9-24(30)3)22-34-33(37-32)35-25-12-14-26(15-13-25)39-18-16-38(17-19-39)20-21-40/h5-15,22,40H,4,16-21H2,1-3H3,(H,36,41)(H,34,35,37)
定義日:2008-10-02
最終更新日:2011-06-04
識別子（ID）:N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide
CB3
CB3
表記:10-PROPARGYL-5,8-DIDEAZAFOLIC ACID
組成式:C24 H23 N5 O6
SMILES:O=C(O)C(NC(=O)c1ccc(cc1)N(CC#C)Cc2ccc3NC(=NC(=O)c3c2)N)CCC(=O)O
InChi:InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)carbonyl]-L-glutamic acid
CB6
CB6
表記:(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid
組成式:C17 H18 O6 S
SMILES:O=C(O)C3(O)C=C(OCc2sc1ccc(cc1c2)C)C(O)C(O)C3
InChi:InChI=1S/C17H18O6S/c1-9-2-3-14-10(4-9)5-11(24-14)8-23-13-7-17(22,16(20)21)6-12(18)15(13)19/h2-5,7,12,15,18-19,22H,6,8H2,1H3,(H,20,21)/t12-,15+,17-/m1/s1
定義日:2009-06-17
最終更新日:2011-06-04
識別子（ID）:(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid

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