1829
  -OEChem-10051719593D

 22 22  0     0  0  0  0  0  0999 V2000
    4.9650    1.4845    0.0440 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -2.9259   -0.5605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -2.6242    0.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    2.0146   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327    0.9331   -0.0578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -1.1539   -0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032   -0.0734   -0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553    0.2556    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346   -0.7374    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    1.6002   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844   -0.3855    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    1.9521    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.9591    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -2.1515    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    0.7947   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.0578   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    2.4268   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568   -1.1507    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.0658    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    3.0056   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -3.8756   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064    0.4870   -0.0609 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
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02662

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C(=O)NC1=C(C=C(I)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
SHSWHSQPJKMCPN-UHFFFAOYSA-N

> <FORMULA>
C9H6INO5

> <MOLECULAR_WEIGHT>
335.0521

> <EXACT_MASS>
334.929065727

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9997329858122463

> <JCHEM_AVERAGE_POLARIZABILITY>
24.25939903318606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxyformamido)-5-iodobenzoic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
2.4070777146666664

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.428388994575448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4708064998711614

> <JCHEM_PKA_STRONGEST_BASIC>
-6.922512588248663

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
63.334600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$