8631
  -OEChem-10051720393D

 16 16  0     0  0  0  0  0  0999 V2000
    2.1427    3.0421    0.1116 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -2.9272   -0.1153 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9752    2.1225    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -1.5782    0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    0.3895   -0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -0.2429   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615    1.0268    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -1.3758   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    1.1636    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -1.2389   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    0.0308   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -0.4122   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -2.3700   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    0.1347    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073    1.8665    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -1.6846    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04674

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=C(O)C(I)=CC(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)

> <INCHI_KEY>
DHZVWQPHNWDCFS-UHFFFAOYSA-N

> <FORMULA>
C7H4I2O3

> <MOLECULAR_WEIGHT>
389.9138

> <EXACT_MASS>
389.824980834

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0001804567774641

> <JCHEM_AVERAGE_POLARIZABILITY>
23.855238148722577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3,5-diiodobenzoic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.835152359

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.672291810563484

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5074565325579834

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102409443327334

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
62.0201

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$