8153
  -OEChem-10051720023D

 50 49  0     0  0  0  0  0  0999 V2000
    6.0888    0.1208    0.0466 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8825   -0.7364    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.0964   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -0.6690    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    0.1778   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -0.6490   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    0.2540   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    0.8377   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    1.1902    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653   -0.7145    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -0.5194   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.3817   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429   -0.4344    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778    0.4678   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657   -0.3497    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0942    0.5459    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755   -1.2409    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585   -1.5015   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    0.5818   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629    0.8906    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696   -1.1977    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -1.4429   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    0.7484   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    0.9104    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.3364   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858   -1.2608    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    0.9543    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754    0.8593   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1599    1.3119   -1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    1.6116   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    0.0930   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    1.9516    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493    1.6654    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8502    0.6990    2.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.2021    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977   -1.4592   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2328   -0.0505    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.1092    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.2339   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062    1.1225    0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    0.9344   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -1.1605   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -1.0049    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    1.1781    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5871    1.0565   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9320   -1.0426   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8548   -0.9545    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0744    1.2285    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0037   -0.0590    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1523    1.1434   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  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 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB02779

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1

> <INCHI_KEY>
VICYBMUVWHJEFT-UHFFFAOYSA-N

> <FORMULA>
C15H34N

> <MOLECULAR_WEIGHT>
228.4372

> <EXACT_MASS>
228.269125093

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.509352446939836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyltrimethylazanium

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.9082811838615883

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
86.58330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$