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CAA
CAA
Name:ACETOACETYL-COENZYME A
Formula: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
Definition date:1999-07-08
Last modified:2011-06-04
Identifier: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)
CAV
CAV
Name:5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC ACID
Formula: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
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:5-amino-6-cyclohexyl-2,5,6-trideoxy-2-(1-methylethyl)-L-idonic acid
CAZ
CAZ
Name:ACYLATED CEFTAZIDIME
Formula:C17 H19 N5 O7 S2
SMILES:O=C(O)C(ON=C(/C(=O)NC(C=O)C1N=C(C(=C)CS1)C(=O)O)c2nc(sc2)N)(C)C
InChi:InChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11-/t8-,13-/m1/s1
Definition date:2001-04-16
Last modified:2011-06-04
Identifier:(2R)-2-[(1R)-1-({(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetyl}amino)-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
TDE
TDE
Name:(E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETHYL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-YL)-AMIDE
Formula:C18 H32 N2 O7
SMILES:O=C1NCC(O)CCC1NC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11+,12-,13+,14-,15-/m1/s1
Definition date:2003-09-19
Last modified:2011-06-04
Identifier:(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)
CB4
CB4
Name:PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-METHYLETHOXYIMINO)-4-THIAZOLEACETYL]AMINO]METHANEBORONATE
Formula:C10 H15 B N4 O6 S
SMILES:O=C(O)C(ON=C(c1nc(sc1)N)C(=O)NCB(O)O)(C)C
InChi:InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
Definition date:2001-04-16
Last modified:2011-06-04
Identifier:(5Z)-5-(2-amino-1,3-thiazol-4-yl)-1,1-dihydroxy-8,8-dimethyl-4-oxo-7-oxa-3,6-diaza-1-boranon-5-en-9-oic acid
CBG
CBG
Name:PROPANAL
Formula:C3 H6 O
SMILES:O=CCC
InChi:InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:propanal
CBO
CBO
Name:CARBENOXOLONE
Formula:C34 H50 O7
SMILES:O=C(O)CCC(=O)OC4CCC3(C5C(=O)C=C2C1CC(C(=O)O)(C)CCC1(C)CCC2(C5(CCC3C4(C)C)C)C)C
InChi:InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(3beta,5beta,10alpha,14beta)-3-[(3-carboxypropanoyl)oxy]-11-oxoolean-12-en-29-oic acid
CC3
CC3
Name:N-{3-[(4-{[3-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-2-YL)AMINO]PHENYL}CYCLOPROPANECARBOXAMIDE
Formula:C21 H18 F3 N5 O
SMILES:FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc4cc(NC(=O)C3CC3)ccc4
InChi:InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
Definition date:2006-10-27
Last modified:2011-06-04
Identifier:N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide
CCK
CCK
Name:[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
Formula:C20 H20 N6 O2
SMILES:O=C(O)Cc1ccn(c1)c2nc(cnc2)n4ncc3ccc(cc34)NC(C)C
InChi:InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
Definition date:2008-08-11
Last modified:2011-06-04
Identifier:[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
TET
TET
Name:URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL-3-FLUORO-2-PHOSPHONOOXY)PROPIONIC ACID
Formula:C20 H31 F N3 O23 P3
SMILES:O=P(OC1OC(C(O)C(OC(OP(=O)(O)O)(C(=O)O)CF)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:InChI=1S/C20H31FN3O23P3/c1-7(26)22-11-15(44-20(6-21,18(31)32)46-48(34,35)36)13(29)8(4-25)43-17(11)45-50(39,40)47-49(37,38)41-5-9-12(28)14(30)16(42-9)24-3-2-10(27)23-19(24)33/h2-3,8-9,11-17,25,28-30H,4-6H2,1H3,(H,22,26)(H,31,32)(H,37,38)(H,39,40)(H,23,27,33)(H2,34,35,36)/t8-,9-,11-,12-,13-,14-,15-,16-,17-,20+/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}-3-fluoro-2-(phosphonooxy)propanoic acid (non-preferred name)
TF1
TF1
Name:4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE
Formula:C18 H20 F3 N3 O3
SMILES:O=C(c1ccc(C#N)cc1)N2CC(N(C(=O)C(O)(C)C(F)(F)F)CC2C)C
InChi:InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1
Definition date:2005-06-08
Last modified:2011-06-04
Identifier:4-({(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile
TF2
TF2
Name:(N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE
Formula:C19 H21 F3 N2 O4 S
SMILES:O=S(=O)(N(c1ccccc1)CC)c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(c2)C
InChi:InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1
Definition date:2005-06-08
Last modified:2011-06-04
Identifier:(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
TF3
TF3
Name:N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE
Formula:C20 H25 Cl N2 O2
SMILES:Clc2cc(ccc2OCc1ccc(cc1)C(C)C)CC(=O)NCCN
InChi:InChI=1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)
Definition date:2005-06-08
Last modified:2011-06-04
Identifier:N-(2-aminoethyl)-2-(3-chloro-4-{[4-(1-methylethyl)benzyl]oxy}phenyl)acetamide
TFC
TFC
Name:1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE
Formula:C11 H19 F3 O S
SMILES:FC(F)(F)C(=O)CSCCCCCCCC
InChi:InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
Definition date:2006-01-24
Last modified:2011-06-04
Identifier:1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one
TFQ
TFQ
Name:4-(2,2,2-TRIFLUOROETHYL)-L-PHENYLALANINE
Formula:C11 H12 F3 N O2
SMILES:FC(F)(F)Cc1ccc(cc1)CC(C(=O)O)N
InChi:InChI=1S/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1
Definition date:2007-05-31
Last modified:2011-06-04
Identifier:4-(2,2,2-trifluoroethyl)-L-phenylalanine
CDH
CDH
Name:D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-D-ISODEHYDROVALINE
Formula:C14 H23 N3 O6 S
SMILES:O=C(NC(C(=C)C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8?,9?,11-/m1/s1
Definition date:2004-03-17
Last modified:2011-06-04
Identifier:N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylprop-2-en-1-yl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxolysine
CDO
CDO
Name:2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLCARBAMOYL)-2H-PYRROL-1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-2-YLAMINO)ACETIC ACID
Formula:C23 H32 N6 O4
SMILES:O=C(NCc1ccc(nc1)C(=[N@H])N)C3C=CCN3C(=O)C(NCC(=O)O)CC2CCCCC2
InChi:InChI=1S/C23H32N6O4/c24-21(25)17-9-8-16(12-26-17)13-28-22(32)19-7-4-10-29(19)23(33)18(27-14-20(30)31)11-15-5-2-1-3-6-15/h4,7-9,12,15,18-19,27H,1-3,5-6,10-11,13-14H2,(H3,24,25)(H,28,32)(H,30,31)/t18-,19+/m1/s1
Definition date:2005-08-23
Last modified:2011-06-04
Identifier:N-[(1R)-2-[(2S)-2-{[(6-carbamimidoylpyridin-3-yl)methyl]carbamoyl}-2,5-dihydro-1H-pyrrol-1-yl]-1-(cyclohexylmethyl)-2-oxoethyl]glycine
CDZ
CDZ
Name:3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Formula:C25 H36 O4
SMILES:O=C(C1=C(O)C(=C(O)C(C1=O)(CC=C(/C)C)CC=C(/C)C)CC=C(/C)C)C(C)C
InChi:InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3
Definition date:2007-12-03
Last modified:2011-06-04
Identifier:3,5-dihydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
TH8
TH8
Name:THIAMPHENICOL
Formula:C12 H15 Cl2 N O5 S
SMILES:ClC(Cl)C(=O)NC(C(O)c1ccc(cc1)S(=O)(=O)C)CO
InChi:InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
Definition date:2008-08-28
Last modified:2011-06-04
Identifier:2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide
CFH
CFH
Name:1,1,1,3,3,3-hexafluoropropan-2-ol
Formula:C3 H2 F6 O
SMILES:FC(F)(F)C(O)C(F)(F)F
InChi:InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
Definition date:2009-06-19
Last modified:2011-06-04
Identifier:1,1,1,3,3,3-hexafluoropropan-2-ol
THV
THV
Name:C2-1-HYDROXY-3-METHYL-PROPYL-THIAMIN DIPHOSPHATE
Formula:C16 H26 N4 O8 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1sc([C-](O)C(C)C)[n+](c1C)Cc2cnc(nc2N)C
InChi:InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,21H,5-6,8H2,1-4H3,(H,25,26)(H2,17,18,19)(H2,22,23,24)
Definition date:2004-11-30
Last modified:2011-06-04
Identifier:1-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-1-hydroxy-2-methylpropan-1-ide
THZ
THZ
Name:1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
Formula:C13 H17 N5 O S
SMILES:O=C(c1nc2ccccc2s1)C(N)CCCNC(=[N@H])N
InChi:InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
TI1
TI1
Name:[2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA
Formula:C19 H28 N2 O4 S
SMILES:O=C(O)C(NC(=O)C(NC(=O)C(S)CCCCC)Cc1ccccc1)C
InChi:InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-[(2S)-2-sulfanylheptanoyl]-L-phenylalanyl-L-alanine
TI2
TI2
Name:(2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR
Formula:C27 H28 N2 O5 S
SMILES:O=C(NC(C(=O)NC(C(=O)O)Cc1ccc(O)cc1)Cc2ccccc2)C(S)Cc3ccccc3
InChi:InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-[(2S)-3-phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine
CFV
CFV
Name:[(2R)-1-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid
Formula:C8 H14 N3 O6 P
SMILES:O=C1N=C(C=CN1CC(OCP(=O)(O)O)CO)N
InChi:InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m1/s1
Definition date:2008-10-05
Last modified:2011-06-04
Identifier:{[(1R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid

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