19094
  -OEChem-10051719373D

 29 28  0     1  0  0  0  0  0999 V2000
   -3.9848   -0.6282    0.8628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -1.5121   -1.4203 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054    1.3144   -1.0606 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    0.3704   -0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -1.2924   -0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.2341    1.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -0.3753   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0983    1.0410   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    1.1919    0.4399 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1050   -0.3590   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -0.9062    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    2.6319    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0318    0.6281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6056   -0.2106   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    1.3244   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    1.7534    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    0.9200    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    0.3160   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386   -0.0418   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -1.3615   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418   -1.8744    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799   -0.2143    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.0860    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273    3.3236    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778    2.9232   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    2.7683    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    0.7339    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   -2.1691   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -1.9833    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01534

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3

> <INCHI_KEY>
QVFWZNCVPCJQOP-UHFFFAOYSA-N

> <FORMULA>
C8H15Cl3O3

> <MOLECULAR_WEIGHT>
265.562

> <EXACT_MASS>
264.008677467

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002144672315016362

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39515593206668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.8190659620000003

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.312787265902827

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.667707577463043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6620947180975847

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
58.630399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$