7047041
  -OEChem-10051720403D

 23 23  0     1  0  0  0  0  0999 V2000
    4.7634   -0.7489    0.4176 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   -1.4324   -0.8050 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0227   -1.5262    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5289    1.2204    0.0804 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1980    0.5920    0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2081    1.1407   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    0.6921   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288    1.4644    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -0.4830   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2728   -0.9418    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    1.0504    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -0.8972   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.1306    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.9269    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367    2.2392   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997    0.8463   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771    0.9772   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823    2.2465    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.9078    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    2.3839    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -1.0837   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732    1.6622    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -1.8195   -1.2129 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>
DB04713

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PZNQZSRPDOEBMS-MRVPVSSYSA-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-/m1/s1

> <INCHI_KEY>
PZNQZSRPDOEBMS-MRVPVSSYSA-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>
22.872489476095257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-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>
58.4788

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$