8894
  -OEChem-10051719553D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.3754   -0.0008   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    0.0006    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -1.2532   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    1.2539   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -1.1849    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489    1.1843    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    0.0005    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    0.0012   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -1.3265   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -2.1470    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.1480    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.3278   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -2.0437   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -1.2126    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287    1.2125    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027    2.0423   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2

> <INCHI_KEY>
DHXVGJBLRPWPCS-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.539671502497703e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
10.019832376767699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxane

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.9749155666666662

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122647575580587

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
25.1545

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$