12530
  -OEChem-10051719553D

 41 40  0     0  0  0  0  0  0999 V2000
   -7.6096    0.6217    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5996   -1.4141    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0890   -0.3559   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    0.4859   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    0.5279   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.3973   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.2650   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.4453   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    0.6200   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -0.3908   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   -0.2276    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812    0.3992    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    0.6255    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -0.4802    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5283   -0.1946    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.9527   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -1.0582    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    1.1739   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    1.0988    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486    1.2242   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    1.1385    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -0.9973   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -1.0968    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -0.8909   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837   -0.9467    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    1.1363   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.0619    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    1.2759    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345    1.2645   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -1.0921    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -1.0040   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772   -0.8644    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -0.9043   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    1.0317    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5639    1.0721   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2917    1.2477   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    1.2789    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8018   -1.1032   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6878   -1.1384    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6214    0.1366    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4483    0.1145    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 41  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02448

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)

> <INCHI_KEY>
SZHOJFHSIKHZHA-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254106549637

> <JCHEM_AVERAGE_POLARIZABILITY>
27.950210472661215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tridecanoic acid

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
4.922876782666666

> <ALOGPS_LOGS>
-4.74

> <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>
63.28059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$