15606
  -OEChem-02072016433D

 32 31  0     0  0  0  0  0  0999 V2000
   -4.6012    0.6626   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -1.3838    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -0.2767    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    0.5034   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.6218    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -0.3940   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -0.2102    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    0.4316    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    0.6576    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -0.4563   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146   -0.1598    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8712    0.0038   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -0.9454    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -0.9157   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    1.1858   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    1.1283    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3224    1.2535    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    1.2901   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.9829   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662   -1.1035    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -0.8719    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0002   -0.8617   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    1.0356    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172    1.1256   -0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    1.2827    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.3064   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6495   -1.0532   -0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -1.1393    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173    0.1544    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9514   -0.6236   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507    0.7695   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0095   -0.5935    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01631

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3

> <INCHI_KEY>
IJXHLVMUNBOGRR-UHFFFAOYSA-N

> <FORMULA>
C10H20O2

> <MOLECULAR_WEIGHT>
172.2646

> <EXACT_MASS>
172.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.667003750042227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl nonanoate

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.2904961786666655

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0239806136690355

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
49.6457

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Ogen

> <JCHEM_VEBER_RULE>
1

$$$$