8172
  -OEChem-10051719533D

 24 23  0     0  0  0  0  0  0999 V2000
    1.7763    0.3768   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -0.3763   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545   -0.2577    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3543    0.2569    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -0.4423   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    0.4437   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653   -0.4039    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    0.4034    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.5225   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656   -0.5232   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -1.0948   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -1.0845    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    1.0960   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    1.0856    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -1.0322    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -1.0689   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    1.0320    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.0683   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    1.2065    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.1342   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.1953    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -1.1394   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -0.7655    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1024   -0.3642    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02327

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

> <INCHI_KEY>
ZIBGPFATKBEMQZ-UHFFFAOYSA-N

> <FORMULA>
C6H14O4

> <MOLECULAR_WEIGHT>
150.173

> <EXACT_MASS>
150.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.846085796870122e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
16.452224903751596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-hydroxyethoxy)ethoxy]ethan-1-ol

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.3026300973333338

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422185518940285

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820125527488145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.74580657417326

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
36.6406

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$