2799
  -OEChem-09221814493D

 50 51  0     0  0  0  0  0  0999 V2000
   -3.0678    1.9161   -1.6195 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -2.9777   -0.1351 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    3.7987   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -0.3925    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -1.8189    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -2.2829   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.7509    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -0.2561    2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.2903    0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -3.6929   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1802   -2.4298   -1.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -1.3780   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    0.7970    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    1.6640   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    1.8316    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    2.6988   -0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    2.7825   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    1.9059    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    0.6871    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386    0.6243   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -0.3561    1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -0.5140   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -1.4943    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -1.5732    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -2.5579    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -1.9404    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -0.4252    2.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    0.7406    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -0.9884    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9308    0.6171    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -1.1378    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -0.2817   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -3.6664   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -4.3984   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340   -4.0983   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -2.9354   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207   -3.0193   -2.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -1.4620   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -1.8503   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.2077   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -0.4225   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    0.0632    1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    1.6493   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    3.4331   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    2.8197    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    2.0194    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    4.3559   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -0.3060    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032   -0.5773   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0237   -2.3108    2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13237

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(O)C(CC2=C(Cl)C=C(Cl)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3

> <INCHI_KEY>
HQVZOORKDNCGCK-UHFFFAOYSA-N

> <FORMULA>
C21H26Cl2O

> <MOLECULAR_WEIGHT>
365.34

> <EXACT_MASS>
364.1360709

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94091191393296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
7.990823690999999

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.283095514309004

> <JCHEM_PKA_STRONGEST_BASIC>
-5.465709920594763

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
104.27730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clofoctol

> <JCHEM_VEBER_RULE>
1

$$$$