157692
  -OEChem-10051720463D

 51 50  0     0  0  0  0  0  0999 V2000
    0.0002    0.0000   -0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302   -1.8940   -0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8940   -0.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6882   -0.7880    1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881    0.7882    1.8687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    0.5027   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710   -0.5028   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8943    0.4517   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -0.4517   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    0.3044    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840   -0.3044    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832    0.2072   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -0.2072   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3861    1.7712    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3790    0.5162   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860   -1.7712    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -0.5163   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.1018    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -0.1018    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749   -0.7657    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4749    0.7657    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687    1.3617   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812   -0.3843   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -1.3617   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812    0.3842   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6259    1.1656    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.5910    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -1.1656    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.5909    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    1.0829   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.6625   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    0.6625   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699   -1.0830   -1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3899    1.8601    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830    1.7566    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1944    2.6733    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3098   -0.3438   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3724    0.4853   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232    1.4226   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944   -2.6734    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3899   -1.8600    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830   -1.7565    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    0.3436   -1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724   -0.4853   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232   -1.4227   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -0.7860    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    0.9905    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2573    0.7859    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -0.9904    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328   -2.7037    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4327    2.7038    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 50  1  0  0  0  0
  3 21  1  0  0  0  0
  3 51  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05123

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(CCCCOCCCCC(C)(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)

> <INCHI_KEY>
SDMBRCRVFFHJKR-UHFFFAOYSA-N

> <FORMULA>
C16H30O5

> <MOLECULAR_WEIGHT>
302.4064

> <EXACT_MASS>
302.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9880697983756181

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20543725315673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(5-carboxy-5,5-dimethylpentyl)oxy]-2,2-dimethylhexanoic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
4.108139755

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.9832717646549325

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.381211773994149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122647484323162

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
80.64549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$