92141
  -OEChem-06171814423D

 29 28  0     1  0  0  0  0  0999 V2000
   -0.0001    0.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319   -1.0540   -0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -1.0539    0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3852    0.5899    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    0.5899   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.3271    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.3270   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986   -0.1893    0.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6985   -0.1893   -0.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9004    0.7443    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    0.7442   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    1.2560    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    1.2384   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.2559   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    1.2382    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.9617   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -0.9658    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -0.9660    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -0.9636   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041   -0.8117    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -0.8151   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    1.4147    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    1.3481   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8296    0.1669    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    1.4234   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    1.3389    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303    0.1698   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -1.8147   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -1.5489    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14079

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)CCOCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O3/c1-7(9)3-5-11-6-4-8(2)10/h7-10H,3-6H2,1-2H3

> <INCHI_KEY>
AFSYRVDDZGJTIL-UHFFFAOYSA-N

> <FORMULA>
C8H18O3

> <MOLECULAR_WEIGHT>
162.229

> <EXACT_MASS>
162.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.07286861787582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-hydroxybutoxy)butan-2-ol

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.30258506166666715

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.890334348598955

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.288274330007894

> <JCHEM_PKA_STRONGEST_BASIC>
-2.54103828795112

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
44.1655

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-oxydi-2-butanol

> <JCHEM_VEBER_RULE>
0

$$$$