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MR6
MR6
表記:2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE
組成式:C15 H13 N O
SMILES:n1c3ccccc3oc1c2cc(cc(c2)C)C
InChi:InChI=1S/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3
定義日:2007-07-06
最終更新日:2011-06-04
識別子（ID）:2-(3,5-dimethylphenyl)-1,3-benzoxazole
MR9
MR9
表記:4-METHYL-3-({3-[2-(METHYLAMINO)PYRIMIDIN-4-YL]PYRIDIN-2-YL}OXY)-N-[2-MORPHOLIN-4-YL-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
組成式:C29 H27 F3 N6 O3
SMILES:FC(F)(F)c2cc(c(N1CCOCC1)cc2)NC(=O)c5ccc(c(Oc4ncccc4c3nc(ncc3)NC)c5)C
InChi:InChI=1S/C29H27F3N6O3/c1-18-5-6-19(16-25(18)41-27-21(4-3-10-34-27)22-9-11-35-28(33-2)37-22)26(39)36-23-17-20(29(30,31)32)7-8-24(23)38-12-14-40-15-13-38/h3-11,16-17H,12-15H2,1-2H3,(H,36,39)(H,33,35,37)
定義日:2007-03-13
最終更新日:2011-06-04
識別子（ID）:4-methyl-3-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
MRA
MRA
表記:2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE
組成式:C17 H13 F3 N2 O3
SMILES:O=C(NOCCO)c1c(c(F)c(F)cc1)Nc2ccc(C#C)cc2F
InChi:InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
定義日:2007-05-08
最終更新日:2011-06-04
識別子（ID）:2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
MRD
MRD
表記:(4R)-2-METHYLPENTANE-2,4-DIOL
組成式:C6 H14 O2
SMILES:OC(C)CC(O)(C)C
InChi:InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m1/s1
定義日:2003-01-08
最終更新日:2011-06-04
識別子（ID）:(4R)-2-methylpentane-2,4-diol
MRK
MRK
表記:2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE
組成式:C14 H12 F N5 O S2
SMILES:O=C(c2cc(Sc1nccn1C)c(F)cc2N)Nc3nccs3
InChi:InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)
定義日:2003-11-20
最終更新日:2011-06-04
識別子（ID）:2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-1,3-thiazol-2-ylbenzamide
MRM
MRM
表記:4-AMINOPIPERIDINE-1-CARBOXYLIC ACID
組成式:C6 H12 N2 O2
SMILES:O=C(O)N1CCC(N)CC1
InChi:InChI=1S/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10)
定義日:2000-09-15
最終更新日:2011-06-04
識別子（ID）:4-aminopiperidine-1-carboxylic acid
MRT
MRT
表記:(5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-methylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid
組成式:C56 H66 N6 O13
SMILES:O=C(OCC3c1ccccc1c2ccccc23)N(C)C(c4ccccc4)C(=O)CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc5ccccc5)CC(=O)O)C6CCCCC6)CC(=O)O)CC(C)C
InChi:InChI=1S/C56H66N6O13/c1-33(2)27-42(57-31-46(63)50(36-21-11-6-12-22-36)62(3)56(74)75-32-41-39-25-15-13-23-37(39)38-24-14-16-26-40(38)41)51(68)58-44(30-48(66)67)53(70)61-49(35-19-9-5-10-20-35)54(71)59-43(29-47(64)65)52(69)60-45(55(72)73)28-34-17-7-4-8-18-34/h4,6-8,11-18,21-26,33,35,41-45,49-50,57H,5,9-10,19-20,27-32H2,1-3H3,(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,64,65)(H,66,67)(H,72,73)/t42-,43-,44-,45-,49-,50+/m0/s1
定義日:2008-04-14
最終更新日:2011-06-04
識別子（ID）:(5R,9S,12S,15S,18S,21S)-21-benzyl-12,18-bis(carboxymethyl)-15-cyclohexyl-1-(9H-fluoren-9-yl)-4-methyl-9-(2-methylpropyl)-3,6,10,13,16,19-hexaoxo-5-phenyl-2-oxa-4,8,11,14,17,20-hexaazadocosan-22-oic acid (non-preferred name)
MRU
MRU
表記:5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE
組成式:C6 H13 O7 P S
SMILES:O=C(C(O)C(O)CSC)COP(=O)(O)O
InChi:InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1
定義日:2007-04-18
最終更新日:2011-06-04
識別子（ID）:5-S-methyl-1-O-phosphono-5-thio-D-ribulose
BWP
BWP
表記:(2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
組成式:C21 H24 Br N5 O2
SMILES:Brc1cnc(nc1Nc2ccccc2)Nc3ccc(OCC(O)CN(C)C)cc3
InChi:InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
定義日:2002-06-11
最終更新日:2011-06-04
識別子（ID）:(2S)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol
MRX
MRX
表記:5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide
組成式:C13 H14 Br N3 O3 S
SMILES:O=S(=O)(c2c1cc(Br)ccc1nc2C(=O)N)N3CCCC3
InChi:InChI=1S/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)
定義日:2007-11-08
最終更新日:2011-06-04
識別子（ID）:5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide
MRY
MRY
表記:MESO-ERYTHRITOL
組成式:C4 H10 O4
SMILES:OCC(O)C(O)CO
InChi:InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
定義日:2004-05-26
最終更新日:2011-06-04
識別子（ID）:(2R,3S)-butane-1,2,3,4-tetrol
MS0
MS0
表記:(6-methoxy-1-benzofuran-3-yl)acetic acid
組成式:C11 H10 O4
SMILES:O=C(O)Cc1c2ccc(OC)cc2oc1
InChi:InChI=1S/C11H10O4/c1-14-8-2-3-9-7(4-11(12)13)6-15-10(9)5-8/h2-3,5-6H,4H2,1H3,(H,12,13)
定義日:2010-05-25
最終更新日:2011-06-04
識別子（ID）:(6-methoxy-1-benzofuran-3-yl)acetic acid
MS7
MS7
表記:O-benzyl-N-methyl-L-tyrosinamide
組成式:C17 H20 N2 O2
SMILES:O=C(NC)C(N)Cc2ccc(OCc1ccccc1)cc2
InChi:InChI=1S/C17H20N2O2/c1-19-17(20)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3,(H,19,20)/t16-/m0/s1
定義日:2010-05-05
最終更新日:2011-06-04
識別子（ID）:O-benzyl-N-methyl-L-tyrosinamide
MS8
MS8
表記:(2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
組成式:C11 H17 N O6
SMILES:O=C(O)C(N)CC2(OC1C(OCCC1)C2)C(=O)O
InChi:InChI=1S/C11H17NO6/c12-6(9(13)14)4-11(10(15)16)5-8-7(18-11)2-1-3-17-8/h6-8H,1-5,12H2,(H,13,14)(H,15,16)/t6-,7+,8+,11+/m0/s1
定義日:2009-01-20
最終更新日:2011-06-04
識別子（ID）:(2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)
BX1
BX1
表記:1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
組成式:C19 H24 N4 O5
SMILES:O=C(O)C3CCN(c2nc(c1cc(OC)c(OC)c(OC)c1)cnc2N)CC3
InChi:InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
定義日:2010-07-07
最終更新日:2011-06-04
識別子（ID）:1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
BX2
BX2
表記:(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
組成式:C23 H24 N6 O
SMILES:O=C2N(C(=NC2(c1cc(nc(c1)CC)CC)c4cccc(c3cncnc3)c4)N)C
InChi:InChI=1S/C23H24N6O/c1-4-19-10-18(11-20(5-2)27-19)23(21(30)29(3)22(24)28-23)17-8-6-7-15(9-17)16-12-25-14-26-13-16/h6-14H,4-5H2,1-3H3,(H2,24,28)/t23-/m0/s1
定義日:2009-08-17
最終更新日:2011-06-04
識別子（ID）:(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one
MS9
MS9
表記:methyl 2-amino-4-chlorobenzoate
組成式:C8 H8 Cl N O2
SMILES:Clc1cc(c(C(=O)OC)cc1)N
InChi:InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
定義日:2010-05-05
最終更新日:2011-06-04
識別子（ID）:methyl 2-amino-4-chlorobenzoate
MSB
MSB
表記:1-METHYLOXY-4-SULFONE-BENZENE
組成式:C7 H8 O3 S
SMILES:4-(dioxidosulfanyl)phenyl methyl ether
InChi:InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5,11H,1H3
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:1-(dioxidosulfanyl)-4-methoxybenzene
MSD
MSD
表記:1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA
組成式:C19 H18 N4 O3 S
SMILES:S=C(Nc1ncc(C#N)cc1)NC3CC3c2c(OC)ccc(C(=O)C)c2O
InChi:InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1
定義日:2001-05-22
最終更新日:2011-06-04
識別子（ID）:1-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-3-(5-cyanopyridin-2-yl)thiourea
MSF
MSF
表記:[METHYLSELENO]ACETATE
組成式:C3 H5 O2 Se
SMILES:[O-]C(=O)C[Se]C
InChi:InChI=1S/C3H6O2Se/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1
定義日:2000-03-27
最終更新日:2011-06-04
識別子（ID）:(methylselanyl)acetate
MSG
MSG
表記:7-METHYL-6-THIO-GUANOSINE
組成式:C11 H15 N5 O4 S
SMILES:[S-]c3nc(nc1c3[n+](cn1C2OC(C(O)C2O)CO)C)N
InChi:InChI=1S/C11H15N5O4S/c1-15-3-16(8-5(15)9(21)14-11(12)13-8)10-7(19)6(18)4(2-17)20-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,21)/t4-,6-,7-,10-/m1/s1
定義日:2005-02-10
最終更新日:2011-06-04
識別子（ID）:2-amino-7-methyl-9-beta-D-ribofuranosyl-9H-purin-7-ium-6-thiolate
MSH
MSH
表記:3-METHANESULFONYL-HEXANE
組成式:C7 H16 O2 S
SMILES:(3R)-3-(methylsulfonyl)hexane
InChi:InChI=1S/C7H16O2S/c1-4-6-7(5-2)10(3,8)9/h7H,4-6H2,1-3H3/t7-/m1/s1
定義日:1999-07-29
最終更新日:2011-06-04
識別子（ID）:(1R)-1-ethylbutyl methyl sulfone
BXB
BXB
表記:N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
組成式:C15 H11 Cl2 N O3
SMILES:Clc1cccc(Cl)c1C(=O)NCc2ccc3OCOc3c2
InChi:InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)
定義日:2009-08-13
最終更新日:2011-06-04
識別子（ID）:N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide
BXC
BXC
表記:(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribopyranoside
組成式:C25 H50 O5
SMILES:O(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)C1OCC(O)C(O)C1O
InChi:InChI=1S/C25H50O5/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-29-25-24(28)23(27)22(26)17-30-25/h18-28H,6-17H2,1-5H3/t19-,20-,21-,22-,23-,24-,25+/m1/s1
定義日:2010-04-08
最終更新日:2011-06-04
識別子（ID）:(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribopyranoside
MSJ
MSJ
表記:N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide
組成式:C17 H23 N3 O5 S
SMILES:O=S(=O)(c1ccccc1)NC(C)(C)CCCOCN2C=CC(=O)NC2=O
InChi:InChI=1S/C17H23N3O5S/c1-17(2,19-26(23,24)14-7-4-3-5-8-14)10-6-12-25-13-20-11-9-15(21)18-16(20)22/h3-5,7-9,11,19H,6,10,12-13H2,1-2H3,(H,18,21,22)
定義日:2010-12-06
最終更新日:2011-06-04
識別子（ID）:N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide

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