10112191
  -OEChem-09152310093D

 27 28  0     0  0  0  0  0  0999 V2000
    6.0012   -0.8425   -0.7369 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    2.2396    1.9438 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0327   -1.9847    0.6995 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -3.4327    0.4756 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538    2.6044   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    2.7492   -0.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.7444    0.2442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1941    0.0057    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    0.4065    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.6354   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -1.3685    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -0.1092   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.0251    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -0.5726   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -2.1132    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -1.4836   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    0.6677    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -0.9301   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.3100   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    2.0691   -0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    1.6925    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    0.3482   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -1.0534   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550   -2.0644   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    1.1542    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.6894   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    3.5691   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H7ClF2INO2/c14-8-5-6(17)1-4-10(8)18-12-7(13(19)20)2-3-9(15)11(12)16/h1-5,18H,(H,19,20)

> <INCHI_KEY>
XCNBGWKQXRQKSA-UHFFFAOYSA-N

> <FORMULA>
C13H7ClF2INO2

> <MOLECULAR_WEIGHT>
409.56

> <EXACT_MASS>
408.91781

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8463788749406352

> <JCHEM_AVERAGE_POLARIZABILITY>
30.42119812702774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid

> <JCHEM_LOGP>
6.189147526666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.07298273617287

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7719215104517034

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5440413537606377

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
80.4005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-chloro-4-iodophenyl)amino]-3,4-difluorobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$