Mrv1909 02232021592D          

 25 24  0  0  0  0            999 V2000
   -2.8594   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130   -1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03500

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)

> <INCHI_KEY>
XEZVDURJDFGERA-UHFFFAOYSA-N

> <FORMULA>
C23H46O2

> <MOLECULAR_WEIGHT>
354.6101

> <EXACT_MASS>
354.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1168002295435205e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
49.39661022701987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricosanoic acid

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
9.368563432666669

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
109.29059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricosanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03500

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01377

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tricosanoic acid

> <SYNONYMS>
n-Tricosanoic acid

$$$$