2969
  -OEChem-10051720183D

 32 31  0     0  0  0  0  0  0999 V2000
   -5.7761    0.7175   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -1.3327    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.4378    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.3082    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.4366   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    0.5697    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.3656    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.2360    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -0.5555   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.6600   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.2331   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.1148   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    1.0179    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    1.1675   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.0120    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -0.9170   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -1.0335   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -1.1451    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    1.2165    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    1.2301   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.0670   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.9628    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -0.8567    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -0.9264   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864   -1.2693    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -1.1378   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107    1.3305    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    1.2642   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    0.9362   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629   -0.4445   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    0.8005    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227    0.2221   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  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 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03600

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)

> <INCHI_KEY>
GHVNFZFCNZKVNT-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254106549637

> <JCHEM_AVERAGE_POLARIZABILITY>
21.60666350635801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decanoic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.5891707876666663

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.477599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$