Mrv0541 02231218062D          

 21 20  0  0  0  0            999 V2000
    7.0944   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0793   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2543    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1510    0.0000 C   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
  3 21  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
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05123

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB05123

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Gemcabene

> <SYNONYMS>
Gemcabene

$$$$