11022798
  -OEChem-11182217113D

 23 23  0     1  0  0  0  0  0999 V2000
    4.8563   -0.7387   -0.4596 I   4  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.6717   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -1.2101    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187    1.4348   -0.2932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326    1.0284    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    0.6200   -0.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2917    0.6103    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -0.6305    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    1.4748   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502   -0.8277   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -1.0179    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    1.0875   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -0.1590   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    0.6134    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    2.1192    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    0.7686   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -1.3057    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    2.4460   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    2.4171   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    1.3682    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -1.9936    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    1.7715   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -2.6026   -0.8940 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
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  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 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  ISO  1   1 131
M  END
> <DATABASE_ID>
DB17137

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC=C([131I])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/i10+4

> <INCHI_KEY>
PZNQZSRPDOEBMS-WPUCPVGPSA-N

> <FORMULA>
C9H10INO2

> <MOLECULAR_WEIGHT>
295.09

> <EXACT_MASS>
294.977277734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0036047575616319216

> <JCHEM_AVERAGE_POLARIZABILITY>
22.87038702936286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-[4-(¹³¹I)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>
63.32

> <JCHEM_REFRACTIVITY>
58.47880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodophenylalanine i-131

> <JCHEM_VEBER_RULE>
0

$$$$