16220130
  -OEChem-10051720593D

 36 38  0     0  0  0  0  0  0999 V2000
   -4.4005    1.5073    1.7313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -3.4640   -0.1796 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    1.5899   -0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    2.3983   -2.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991   -1.0088    1.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    1.3658    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569    1.2832    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    1.8485   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717    0.9601    1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -0.0368    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    1.5197   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    1.9254   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    1.0373    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -0.1834   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992    0.4115   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -1.4067   -1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    0.2463    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -0.6217   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -2.1840    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -2.4313   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699   -0.9518    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -1.8199   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3268   -1.9850   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887    2.1091    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.4464    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    2.1655   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    0.5830    2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    0.7258    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841    0.6215   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044   -1.5613   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -0.5079   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -2.9501    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -3.3929   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942   -1.0819    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -2.6155   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443    2.6289   -2.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07287

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$