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643
643
表記:6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid
組成式:C29 H25 Cl2 N3 O4
SMILES:O=C(O)c2c1ccc(cc1n(c2)C)c5c(cc(OCc4c(onc4c3c(Cl)cncc3Cl)C(C)C)cc5)C
InChi:InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
別名:6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-carboxylic acid
定義日:2009-01-23
最終更新日:2020-06-17
識別子（ID）:6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carboxylic acid
653
653
表記:5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
組成式:C22 H22 N5 O
SMILES:[O-]c4c(c1ccccc1)cc(cc4c3nc2cc(ccc2n3)C(=[NH2+])N)CC[NH3+]
InChi:InChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)/p+1
別名:CRA_23653
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-5-(2-ammonioethyl)biphenyl-2-olate
657
657
表記:6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
組成式:C8 H5 F3 N2 O S
SMILES:c12cc(OC(F)(F)F)ccc1nc(N)s2
InChi:InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
別名:Riluzole
定義日:2016-01-26
最終更新日:2020-06-17
公開日:2018-03-07
識別子（ID）:6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
65A
65A
表記:4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
組成式:C20 H21 N3 O2
SMILES:c3(C)c2c(c1ccccc1OC)c4C(=O)CC(C)(Cc4nc2nn3)C
InChi:InChI=1S/C20H21N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8H,9-10H2,1-4H3,(H,21,22,23)
別名:BRD3937
定義日:2016-01-26
最終更新日:2020-06-17
公開日:2016-05-25
識別子（ID）:4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
65B
65B
表記:4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE
組成式:C20 H15 Br N6 O
SMILES:N#Cc3cc(c(Oc1nc(nc(c1Br)N)Nc2ccc(C#N)cc2)c(c3)C)C
InChi:InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
別名:Etravine
定義日:2004-04-15
最終更新日:2020-06-17
識別子（ID）:4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
66R
66R
表記:trans-Ned 19
組成式:C30 H31 F N4 O3
SMILES:c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C5c4nc6c(c4CC(N5)C(O)=O)cccc6)F
InChi:InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1
別名:(1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxy lic acid
定義日:2016-02-05
最終更新日:2020-06-17
公開日:2016-03-09
識別子（ID）:(1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
678
678
表記:(3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OXIDOPHENYL)ACETATE
組成式:C17 H13 Br N3 O3
SMILES:[O-]C(=O)Cc3cc(c2cc1cc(ccc1n2)C(=[NH2+])N)c([O-])c(Br)c3
InChi:InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1
別名:CRA_9678
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:(3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-bromo-4-oxidophenyl)acetate
CKR
CKR
表記:6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C15 H19 N7 O2
SMILES:O=C2NC(=Nc1cc3nc(nc3cc12)NCCN4CCOCC4)N
InChi:InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)
別名:6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihydro-1H-imidazo[4,5-G]quinazolin
定義日:2008-01-30
最終更新日:2020-06-17
識別子（ID）:6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
CL5
CL5
表記:N-(3-OXOPROPYL)GLYCINE
組成式:C5 H9 N O3
SMILES:O=CCCNCC(=O)O
InChi:InChI=1S/C5H9NO3/c7-3-1-2-6-4-5(8)9/h3,6H,1-2,4H2,(H,8,9)
別名:FRAGMENT OF CLAVULANIC ACID
定義日:2006-10-11
最終更新日:2020-06-17
識別子（ID）:N-(3-oxopropyl)glycine
CLT
CLT
表記:4-PHENYL-BUTANOIC ACID
組成式:C10 H12 O2
SMILES:O=C(O)CCCc1ccccc1
InChi:InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
別名:GAMMA-PHENYL-BUTYRIC ACID
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:4-phenylbutanoic acid
CLW
CLW
表記:CHLORZOXAZONE
組成式:C7 H4 Cl N O2
SMILES:Clc2cc1c(OC(=O)N1)cc2
InChi:InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
別名:5-CHLORO-2-BENZOXAZOLONE
定義日:2002-07-26
最終更新日:2020-06-17
識別子（ID）:5-chloro-1,3-benzoxazol-2(3H)-one
CM5
CM5
表記:5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE
組成式:C23 H42 O11
SMILES:O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
InChi:InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1
別名:5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE
定義日:2005-10-27
最終更新日:2020-06-17
識別子（ID）:5-cyclohexylpentyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
CMK
CMK
表記:CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID
組成式:C17 H26 N3 O15 P
SMILES:O=C(O)C1(OC(C(O)CO)C(O)C(O)C1)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O
InChi:InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1
別名:CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
定義日:2001-11-21
最終更新日:2020-06-17
識別子（ID）:(2R,4R,5R,6R)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
CMZ
CMZ
表記:(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
組成式:C15 H23 N O3
SMILES:OC(CN1CCOCC1)COc2cc(ccc2C)C
InChi:InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1
別名:(S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol
定義日:2007-07-16
最終更新日:2020-06-17
識別子（ID）:(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CNH
CNH
表記:2-HYDROXY-2-METHYLPROPANENITRILE
組成式:C4 H7 N O
SMILES:N#CC(O)(C)C
InChi:InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
別名:ACETONE CYANOHYDRIN
定義日:2000-09-20
最終更新日:2020-06-17
識別子（ID）:2-hydroxy-2-methylpropanenitrile
CNL
CNL
表記:1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE
組成式:C10 H18 O
SMILES:O2C1(CCC(CC1)C2(C)C)C
InChi:InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
別名:1,8-CINEOLE
定義日:2005-04-04
最終更新日:2020-06-17
識別子（ID）:(1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CNU
CNU
表記:5-CYANO-URIDINE-5'-MONOPHOSPHATE
組成式:C10 H12 N3 O9 P
SMILES:N#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C10H12N3O9P/c11-1-4-2-13(10(17)12-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h2,5-7,9,14-15H,3H2,(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
別名:5-cyano-UMP
定義日:2007-12-14
最終更新日:2020-06-17
識別子（ID）:5-cyanouridine 5'-(dihydrogen phosphate)
CNX
CNX
表記:heptanenitrile
組成式:C7 H13 N
SMILES:N#CCCCCCC
InChi:InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
別名:1-cyanohexane
定義日:2008-06-04
最終更新日:2020-06-17
識別子（ID）:heptanenitrile
CO1
CO1
表記:17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL
組成式:C27 H44 O2
SMILES:OC4CC3=CCC5C2C(C(C(CCC1OC1(C)C)C)CC2)(C)CCC5C3(C)CC4
InChi:InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
別名:24,25(S)-EPOXYCHOLESTEROL
定義日:2003-05-13
最終更新日:2020-06-17
識別子（ID）:(3beta,14beta,24S)-24,25-epoxycholest-5-en-3-ol
COK
COK
表記:[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPROPYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE
組成式:C23 H40 N7 O17 P3 S2
SMILES:O=C(NCCSSCCO)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/C23H40N7O17P3S2/c1-23(2,18(34)21(35)26-4-3-14(32)25-5-7-51-52-8-6-31)10-44-50(41,42)47-49(39,40)43-9-13-17(46-48(36,37)38)16(33)22(45-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,31,33-34H,3-10H2,1-2H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
別名:S-(THIOETHYLHYDROXY)COENZYME A
定義日:2006-03-22
最終更新日:2020-06-17
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyethyl)disulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)
COP
COP
表記:N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYLAMINO}-BUTYL)-PHTHALAMIC ACID
組成式:C27 H27 N9 O6
SMILES:O=C(O)c1ccccc1C(=O)NCCCC(C(=O)O)NC(=O)c2ccc(cc2)NCc3nc4c(nc3)nc(nc4N)N
InChi:InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1
別名:PT523
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:2-{[(4S)-4-carboxy-4-{[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]amino}butyl]carbamoyl}benzoic acid
COX
COX
表記:4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE
組成式:C16 H14 N2 O3 S
SMILES:O=S(=O)(N)c3ccc(c2c(onc2c1ccccc1)C)cc3
InChi:InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
別名:VALDECOXIB
定義日:2005-09-02
最終更新日:2020-06-17
識別子（ID）:4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide
CP4
CP4
表記:BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLENE GLYCOL
組成式:C24 H24 Cl2 N4 O4
SMILES:Clc1cc2cc(nc2cc1)C(=O)NCCOCCOCCNC(=O)c4cc3cc(Cl)ccc3n4
InChi:InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)
別名:CP-526423
定義日:2000-03-22
最終更新日:2020-06-17
識別子（ID）:N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(5-chloro-1H-indole-2-carboxamide)
CP6
CP6
表記:5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE
組成式:C12 H13 Cl N4
SMILES:Clc2ccc(c1c(nc(nc1CC)N)N)cc2
InChi:InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
別名:PYRIMETHAMINE
定義日:2003-02-07
最終更新日:2020-06-17
識別子（ID）:5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
CP8
CP8
表記:2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID
組成式:C19 H20 N2 O4 S
SMILES:O=C2N(Cc1ccccc1)CC(OC2)c3cc4c(cc3)N(C)S(=O)(=O)C4
InChi:InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1
別名:CP-271485
定義日:2003-12-10
最終更新日:2020-06-17
識別子（ID）:(6S)-4-benzyl-6-(1-methyl-2,2-dioxido-1,3-dihydro-2,1-benzisothiazol-5-yl)morpholin-3-one

238895

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