Mrv1909 01132014152D          

 27 27  0  0  0  0            999 V2000
   -2.1434   -2.6813    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.6813    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    1.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
 15  3  1  1  0  0  0
  4 14  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 21  2  0  0  0  0
  8 24  1  0  0  0  0
 13  9  1  6  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 11 10  1  1  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04150

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CC1=CC(I)=C(O)C(I)=C1)C(=O)N([H])[C@H]([C@@H](C)O)C(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1

> <INCHI_KEY>
TWMKRGDZEJLDDH-LKXWSVAYSA-N

> <FORMULA>
C15H18I2N2O6

> <MOLECULAR_WEIGHT>
576.1222

> <EXACT_MASS>
575.925423158

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.357080768577029

> <JCHEM_AVERAGE_POLARIZABILITY>
42.862096005099815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.2839313516666664

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.255383221103655

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.569242502853883

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9465544509654624

> <JCHEM_POLAR_SURFACE_AREA>
135.95999999999998

> <JCHEM_REFRACTIVITY>
106.5259

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-5-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-7-methyl-6-oxo-3H-9lambda5-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04150

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01952

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-alpha-Acetyl-3,5-diiodotyrosyl-D-threonine

$$$$