8PC
  Mrv0541 02241213202D          

 23 25  0  0  0  0            999 V2000
   -0.8212    4.0413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    1.5663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    0.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    0.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -2.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223   -2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07287

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(CC2=CC=CC=N2)=CC=C1OC1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2

> <INCHI_KEY>
AOVDSWPGWPRTSR-UHFFFAOYSA-N

> <FORMULA>
C18H13Cl2NO2

> <MOLECULAR_WEIGHT>
346.207

> <EXACT_MASS>
345.032334079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.030688922766675227

> <JCHEM_AVERAGE_POLARIZABILITY>
34.12748577005605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dichlorophenoxy)-5-[(pyridin-2-yl)methyl]phenol

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
5.126094591666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.405280443421278

> <JCHEM_PKA_STRONGEST_BASIC>
4.858307033027086

> <JCHEM_POLAR_SURFACE_AREA>
42.35

> <JCHEM_REFRACTIVITY>
91.04580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07287

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2,4-DICHLOROPHENOXY)-5-(PYRIDIN-2-YLMETHYL)PHENOL

$$$$