8914
  -OEChem-10051720093D

 30 29  0     0  0  0  0  0  0999 V2000
    5.6108    0.3185   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.4195    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    0.4172    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.4230    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -0.4744    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -0.3605    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    0.3621   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423    0.5320   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -0.5042   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -0.2941   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -1.0630    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174   -1.0847   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.0661    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    1.0697   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    1.0851    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660    1.0771   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -1.1140    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820   -1.1359   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -0.9884    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -1.0406   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    1.0008   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2313    1.0462    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863    1.1698    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    1.1940   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -1.1376    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -1.1519   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5908    0.3623   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -0.9153   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237   -0.9499    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    0.8781    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03143

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

> <INCHI_KEY>
ZWRUINPWMLAQRD-UHFFFAOYSA-N

> <FORMULA>
C9H20O

> <MOLECULAR_WEIGHT>
144.2545

> <EXACT_MASS>
144.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.747455040604531e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
19.517771407916033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonan-1-ol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.0281652709999998

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.139900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$