7048703
  -OEChem-10051719113D

 35 36  0     1  0  0  0  0  0999 V2000
    0.3141   -0.8706   -3.2310 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276   -2.4546    2.6405 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    3.3088    0.9118 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -1.8761   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226    1.5234   -1.4593 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8315    2.5649    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    2.2053    0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    0.8258    1.0688 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.7504    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149    0.7041    0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3999   -1.0520    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -1.5007    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -0.8734   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    1.6961   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.6035   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -1.1508   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870   -1.7785    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -0.8454   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    0.3995    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640   -1.0830   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    1.4387    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -0.0441   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    1.2167    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -0.9977   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.4332    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954    0.9288    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065    1.7785    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534    0.1831    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577    0.6179    0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013   -1.6298    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -0.5325   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    0.6225    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -2.0641   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -0.2245   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    3.0144    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB00279

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

> <INCHI_KEY>
AUYYCJSJGJYCDS-LBPRGKRZSA-N

> <FORMULA>
C15H12I3NO4

> <MOLECULAR_WEIGHT>
650.9735

> <EXACT_MASS>
650.790038137

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03455399885327404

> <JCHEM_AVERAGE_POLARIZABILITY>
43.92059819460361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
2.798504958851472

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.49112819466963

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3025527340740364

> <JCHEM_PKA_STRONGEST_BASIC>
9.48230448922794

> <JCHEM_POLAR_SURFACE_AREA>
92.78

> <JCHEM_REFRACTIVITY>
113.42549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$