9305
  -OEChem-10051720143D

 24 24  0     1  0  0  0  0  0999 V2000
    2.1564    3.2397   -0.3367 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190   -2.6467    0.6656 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    1.1692    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904    0.5593    0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    1.0910   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -1.6305   -0.1714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -0.8230   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4529   -0.8296    0.1562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0701   -0.4531   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -1.4523   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    0.8780   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    0.5642    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    1.2195   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.1108    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.2251    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318   -0.1393   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -1.8149   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -1.2650    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -2.4891   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    1.6428   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473   -2.5918   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0504   -1.2908   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5403    2.0633    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    1.5246    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03374

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

> <INCHI_KEY>
NYPYHUZRZVSYKL-ZETCQYMHSA-N

> <FORMULA>
C9H9I2NO3

> <MOLECULAR_WEIGHT>
432.9816

> <EXACT_MASS>
432.867179999

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.39370877309574515

> <JCHEM_AVERAGE_POLARIZABILITY>
29.104949295435578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
0.3690120783842349

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.248809557381356

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4803141368137827

> <JCHEM_PKA_STRONGEST_BASIC>
9.448403835672156

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
73.82220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$