4292413
  -OEChem-02112005573D

 52 51  0     0  0  0  0  0  0999 V2000
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   -3.3058    1.7340    1.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.1915   -0.6828 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4982   -0.6916   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -1.4081    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -1.9292    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -0.8788    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    0.8024    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8719   -1.3479   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035    0.5257   -1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.4418    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -0.3710    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485   -0.8858    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    0.1905   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   -0.3933    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    1.8021    0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8642    0.6724   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    0.0975   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3237    1.1455   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    0.1464   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7266   -2.2901    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -0.7822    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.7098   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984   -2.4206    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -0.0665    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -0.4383   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    0.2222    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    1.3459    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -1.8269    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -2.2853   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -2.1153   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8879   -0.9523   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7449   -1.7498    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687    1.2962   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230   -0.2198   -2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994    0.9575   -1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.4677    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.0261   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -1.7124   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -1.3005    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    0.9944    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126    0.6345   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077   -0.8181    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944   -1.2131   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6813    1.0793   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713    1.5044    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747   -0.2866    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729   -0.7466   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753    1.5251   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3276    0.7134   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    1.9912    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB07631

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3

> <INCHI_KEY>
DVEKCXOJTLDBFE-UHFFFAOYSA-N

> <FORMULA>
C16H33NO2

> <MOLECULAR_WEIGHT>
271.4387

> <EXACT_MASS>
271.251129305

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00041597706890050823

> <JCHEM_AVERAGE_POLARIZABILITY>
34.95668508125648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dodecyldimethylazaniumyl)acetate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.3862644921949223

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.619250084554226

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
103.50499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

$$$$