3037
  -OEChem-10051722113D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.8550    1.3401    0.2120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -1.3406    0.2121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -2.1668   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    2.1664   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0002    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -0.2738    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.2772    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -1.3462   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    1.3457   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    0.5568    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -0.5574    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -1.5879   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    1.5875   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.3152    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.3156    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.7571   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.7568   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.8649    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.8435    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    1.3938    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.3909    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -2.4213   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.4191   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -0.9574   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    0.9570   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -2.2262    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    2.8487   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11396

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(Cl)C=C1CC1=CC(Cl)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2

> <INCHI_KEY>
MDNWOSOZYLHTCG-UHFFFAOYSA-N

> <FORMULA>
C13H10Cl2O2

> <MOLECULAR_WEIGHT>
269.12

> <EXACT_MASS>
268.005785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
25.610802484684726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.665998552333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.859163721780059

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.217366154913809

> <JCHEM_PKA_STRONGEST_BASIC>
-6.280328310148566

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
69.3666

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trivex

> <JCHEM_VEBER_RULE>
0

$$$$