IPO
  Mrv0541 02231215522D          

 15 15  0  0  0  0            999 V2000
   -0.7000    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -1.0938    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    0.1437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7289   -0.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.1437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -0.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01980

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CC1=CC=C(I)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C9H11IN2O2/c10-7-3-1-6(2-4-7)5-8(11)9(13)12-14/h1-4,8,14H,5,11H2,(H,12,13)/t8-/m1/s1

> <INCHI_KEY>
AJEPKWPHKPETBM-MRVPVSSYSA-N

> <FORMULA>
C9H11IN2O2

> <MOLECULAR_WEIGHT>
306.1003

> <EXACT_MASS>
305.986521026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7673521504885581

> <JCHEM_AVERAGE_POLARIZABILITY>
24.221251031536912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-amino-N-hydroxy-3-(4-iodophenyl)propanamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.9473275744249511

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.80079872445372

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.799604389834094

> <JCHEM_PKA_STRONGEST_BASIC>
7.564541804643567

> <JCHEM_POLAR_SURFACE_AREA>
75.35000000000001

> <JCHEM_REFRACTIVITY>
62.06560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01980

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01920

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Para-Iodo-D-Phenylalanine Hydroxamic Acid

$$$$