14871
  -OEChem-03072112513D

 49 48  0     1  0  0  0  0  0999 V2000
   -4.3995    0.1262   -0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -1.8421    0.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6793    1.5154    0.7440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1748    0.7661   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    0.3568   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944   -0.4504   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -0.4989    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    0.3800   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    0.2968   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890   -0.3514    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1217    0.5486   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -0.5717    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4409   -0.2039    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.1882   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    0.6770    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -0.6567   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6556   -0.5303    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7960    0.4566   -0.2095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1528   -0.2063   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.2217    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    0.7455   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3204   -1.2868   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2844   -0.8891    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.8682    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.3763   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033    0.7837   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    1.2459    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    1.1635    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765    0.6815   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532   -0.7822    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -1.1908   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -1.4510   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -0.9509    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1257    1.0250   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0521    1.3553    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046   -1.0185   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501   -0.6681    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    0.5507   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    1.0485    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6628    1.4829    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7168    1.1268   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820    0.0869    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6838   -0.9147    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -1.3663   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251    0.9233   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2575   -0.5982    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3022   -1.0186   -0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311    1.1259    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0259    0.3142   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 48  1  0  0  0  0
  4 19  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  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 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  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 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  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 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3

> <INCHI_KEY>
ARIWANIATODDMH-UHFFFAOYSA-N

> <FORMULA>
C15H30O4

> <MOLECULAR_WEIGHT>
274.401

> <EXACT_MASS>
274.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4292758331877967e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93529878598628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl dodecanoate

> <JCHEM_LOGP>
3.303765219666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317516

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61924576532108

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
75.70349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$