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PA7
PA7
Name:N-PROPYL CARBOXYAMIDO ADENOSINE
Formula:C13 H18 N6 O4
SMILES:O=C(NCCC)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
Definition date:2004-07-23
Last modified:2011-06-04
Identifier:(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-N-propyltetrahydrofuran-2-carboxamide (non-preferred name)
TCP
TCP
Name:5'-METHYLTHYMIDINE
Formula:C11 H16 N2 O5
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COC
InChi:InChI=1S/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(14)8(18-9)5-17-2/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:5'-O-methylthymidine
PA8
PA8
Name:1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHATE
Formula:C19 H36 O8 P
SMILES:O=P([O-])(O)OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC
InChi:InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/p-1/t17-/m1/s1
Definition date:2004-08-02
Last modified:2011-06-04
Identifier:(2R)-2,3-bis(octanoyloxy)propyl hydrogen phosphate
TCR
TCR
Name:CYCLOMETHYLTRYPTOPHAN
Formula:C12 H12 N2 O2
SMILES:O=C(O)C3NCc1c(c2c(n1)cccc2)C3
InChi:InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(3S)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
PAB
PAB
Name:4-AMINOBENZOIC ACID
Formula:C7 H7 N O2
SMILES:O=C(O)c1ccc(N)cc1
InChi:InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:4-aminobenzoic acid
5UM
5UM
Name:N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
Formula:C12 H11 F N2 O3 S2
SMILES:O=C(Nc1ccc(cc1F)S(=O)(=O)N)Cc2sccc2
InChi:InChI=1S/C12H11FN2O3S2/c13-10-7-9(20(14,17)18)3-4-11(10)15-12(16)6-8-2-1-5-19-8/h1-5,7H,6H2,(H,15,16)(H2,14,17,18)
Definition date:2011-03-11
Last modified:2011-06-04
Identifier:N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
TCT
TCT
Name:6-(4-CHLORO-2-HYDROXY-PHENOXY)-NAPHTHALEN-2-OL
Formula:C16 H11 Cl O3
SMILES:Clc3cc(O)c(Oc2cc1ccc(O)cc1cc2)cc3
InChi:InChI=1S/C16H11ClO3/c17-12-3-6-16(15(19)9-12)20-14-5-2-10-7-13(18)4-1-11(10)8-14/h1-9,18-19H
Definition date:2003-01-17
Last modified:2011-06-04
Identifier:6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol
5UN
5UN
Name:N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
Formula:C12 H12 N2 O3 S2
SMILES:O=C(Nc1ccc(cc1)S(=O)(=O)N)Cc2sccc2
InChi:InChI=1S/C12H12N2O3S2/c13-19(16,17)11-5-3-9(4-6-11)14-12(15)8-10-2-1-7-18-10/h1-7H,8H2,(H,14,15)(H2,13,16,17)
Definition date:2011-03-11
Last modified:2011-06-04
Identifier:N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
XP4
XP4
Name:1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE
Formula:C31 H60 O8 P
SMILES:O=P([O-])(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
InChi:InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-1/t29-/m1/s1
Definition date:2004-08-02
Last modified:2011-06-04
Identifier:(2R)-2,3-bis(tetradecanoyloxy)propyl hydrogen phosphate
WSA
WSA
Name:5'-O-[(L-TRYPTOPHYLAMINO)SULFONYL]ADENOSINE
Formula:C21 H24 N8 O7 S
SMILES:O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc5c4ccccc4nc5
InChi:InChI=1S/C21H24N8O7S/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)20(32)28-37(33,34)35-7-14-16(30)17(31)21(36-14)29-9-27-15-18(23)25-8-26-19(15)29/h1-4,6,8-9,12,14,16-17,21,24,30-31H,5,7,22H2,(H,28,32)(H2,23,25,26)/t12-,14+,16+,17+,21+/m0/s1
Definition date:2007-07-12
Last modified:2011-06-04
Identifier:5'-O-(L-tryptophylsulfamoyl)adenosine
TRI
TRI
Name:1,2,4-TRIAZOLE
Formula:C2 H3 N3
SMILES:n1ncnc1
InChi:InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:4H-1,2,4-triazole
OGA
OGA
Name:N-OXALYLGLYCINE
Formula:C4 H5 N O5
SMILES:O=C(O)C(=O)NCC(=O)O
InChi:InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)
Definition date:2002-08-12
Last modified:2011-06-04
Identifier:N-(carboxycarbonyl)glycine
NMB
NMB
Name:2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-[1,2,7]THIADIAZEPANE-4,5-DIOL
Formula:C32 H34 N2 O6 S
SMILES:O=S2(=O)N(C(C(O)C(O)C(N2Cc1ccccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5
InChi:InChI=1S/C32H34N2O6S/c35-31-29(23-39-27-17-9-3-10-18-27)33(21-25-13-5-1-6-14-25)41(37,38)34(22-26-15-7-2-8-16-26)30(32(31)36)24-40-28-19-11-4-12-20-28/h1-20,29-32,35-36H,21-24H2/t29-,30-,31+,32+/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(3R,4S,5S,6R)-2,7-dibenzyl-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide
TRJ
TRJ
Name:META-DI(AMINOMETHYL)BENZENE
Formula:C8 H12 N2
SMILES:NCc1cccc(c1)CN
InChi:InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
Definition date:2000-09-12
Last modified:2011-06-04
Identifier:benzene-1,3-diyldimethanamine
SXV
SXV
Name:N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide
Formula:C15 H29 N2 O8 P S
SMILES:O=C(NCCSCCC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:InChI=1S/C15H29N2O8PS/c1-11(18)5-8-27-9-7-16-12(19)4-6-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,19)(H,17,21)(H2,22,23,24)/t13-/m1/s1
Definition date:2009-04-01
Last modified:2011-06-04
Identifier:N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(3-oxobutyl)sulfanyl]ethyl}-beta-alaninamide
PP2
PP2
Name:1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
Formula:C15 H17 Cl N5
SMILES:Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
InChi:InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium
TCY
TCY
Name:(2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate
Formula:C13 H16 N5 O6 P
SMILES:O=P(O)(O)OC54CC5CC3(O)C4OC(n1c2ncnc(N)c2nc1)C3
InChi:InChI=1S/C13H16N5O6P/c14-9-8-10(16-4-15-9)18(5-17-8)7-3-12(19)1-6-2-13(6,11(12)23-7)24-25(20,21)22/h4-7,11,19H,1-3H2,(H2,14,15,16)(H2,20,21,22)/t6-,7-,11+,12+,13-/m1/s1
Definition date:2007-11-08
Last modified:2011-06-04
Identifier:(2R,3aS,4aR,5aR,5bS)-2-(6-amino-9H-purin-9-yl)-3a-hydroxyhexahydrocyclopropa[4,5]cyclopenta[1,2-b]furan-5a(4H)-yl dihydrogen phosphate
NMD
NMD
Name:N-NAPHTHALEN-1-YLMETHYL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE
Formula:C30 H30 N6 O6
SMILES:O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(OC6n3cnc2c(ncnc23)NCc5c4ccccc4ccc5)CO
InChi:InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24-,26-,30-/m1/s1
Definition date:2001-02-21
Last modified:2011-06-04
Identifier:2'-deoxy-2'-{[(3,5-dimethoxyphenyl)carbonyl]amino}-N-(naphthalen-1-ylmethyl)adenosine
X9F
X9F
Name:N^4^-1H-INDAZOL-4-YL-N^2^-[3-(METHYLSULFONYL)PHENYL]PYRIMIDINE-2,4-DIAMINE
Formula:C18 H16 N6 O2 S
SMILES:O=S(=O)(c1cccc(c1)Nc2nccc(n2)Nc3cccc4c3cnn4)C
InChi:InChI=1S/C18H16N6O2S/c1-27(25,26)13-5-2-4-12(10-13)21-18-19-9-8-17(23-18)22-15-6-3-7-16-14(15)11-20-24-16/h2-11H,1H3,(H,20,24)(H2,19,21,22,23)
Definition date:2010-03-17
Last modified:2011-06-04
Identifier:N~4~-1H-indazol-4-yl-N~2~-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine
TCZ
TCZ
Name:1,3,5-TRICHLORO-BENZENE
Formula:C6 H3 Cl3
SMILES:Clc1cc(Cl)cc(Cl)c1
InChi:InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
Definition date:2002-01-09
Last modified:2011-06-04
Identifier:1,3,5-trichlorobenzene
PP4
PP4
Name:METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE
Formula:C28 H32 N2 O7 P
SMILES:O=CNC(C(=O)NC(Cc2cc1ccccc1cc2)P([O-])(=O)OC(C(=O)OC)Cc3ccccc3)C(C)C
InChi:InChI=1S/C28H33N2O7P/c1-19(2)26(29-18-31)27(32)30-25(17-21-13-14-22-11-7-8-12-23(22)15-21)38(34,35)37-24(28(33)36-3)16-20-9-5-4-6-10-20/h4-15,18-19,24-26H,16-17H2,1-3H3,(H,29,31)(H,30,32)(H,34,35)/p-1/t24-,25+,26-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N-[(1R)-1-{[(1S)-1-benzyl-2-methoxy-2-oxoethoxy]phosphinato}-2-naphthalen-2-ylethyl]-N~2~-formyl-L-valinamide
NME
NME
Name:METHYLAMINE
Formula:C H5 N
SMILES:NC
InChi:InChI=1S/CH5N/c1-2/h2H2,1H3
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:methanamine
XPA
XPA
Name:1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHATE
Formula:C23 H44 O8 P
SMILES:O=P([O-])(O)OCC(OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC
InChi:InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/p-1/t21-/m1/s1
Definition date:2004-08-02
Last modified:2011-06-04
Identifier:(2R)-2,3-bis(decanoyloxy)propyl hydrogen phosphate
PAJ
PAJ
Name:PANTOYL ADENYLATE
Formula:C16 H24 N5 O10 P
SMILES:O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)CO
InChi:InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1
Definition date:2002-11-07
Last modified:2011-06-04
Identifier:5'-O-[(R)-{[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]oxy}(hydroxy)phosphoryl]adenosine
SY1
SY1
Name:2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE
Formula:C21 H21 N5 O
SMILES:N#Cc1ccccc1CN2C(=O)c4c(N=C2N3CCCC(N)C3)cccc4
InChi:InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
Definition date:2007-03-08
Last modified:2011-06-04
Identifier:2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3(4H)-yl}methyl)benzonitrile

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