6950455
  -OEChem-10051720203D

 23 23  0     1  0  0  0  0  0999 V2000
    4.7637    0.7537    0.4118 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    1.4303   -0.8029 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0211    1.5300    1.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238   -1.2246    0.0756 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.5906    0.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2075   -1.1425   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -0.6942   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    0.4803   -0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -1.4644    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    0.9431    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761    0.8959   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -1.0487    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    0.1316    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.9246    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.8500   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -2.2410   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -0.9132    0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -2.2504    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8674   -0.9842   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.0796   -1.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -2.3834    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    1.8176   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -1.6587    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB03660

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PZNQZSRPDOEBMS-QMMMGPOBSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
PZNQZSRPDOEBMS-QMMMGPOBSA-N

> <FORMULA>
C9H10INO2

> <MOLECULAR_WEIGHT>
291.0857

> <EXACT_MASS>
290.975621989

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0036047575616319216

> <JCHEM_AVERAGE_POLARIZABILITY>
22.870387041648605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-iodophenyl)propanoic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-0.2560571883214765

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2738991793905419

> <JCHEM_PKA_STRONGEST_BASIC>
9.441328738532649

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
58.47880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$