Mrv0541 02231219522D          

 21 20  0  0  0  0            999 V2000
   22.1448  -11.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4302  -10.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9999  -11.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7143  -11.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2854  -11.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4288  -11.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5710  -11.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1434  -11.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8564  -11.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9999  -12.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8578  -11.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1420  -11.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5723  -11.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4275  -11.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2868  -11.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7130  -11.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0014  -11.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9985  -11.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7158  -11.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840  -11.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4302  -11.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035632

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC(C)CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)

> <INCHI_KEY>
BEOUGZFCUMNGOU-UHFFFAOYSA-N

> <FORMULA>
C19H38O2

> <MOLECULAR_WEIGHT>
298.5038

> <EXACT_MASS>
298.28718046

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.16812738027187

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-methyloctadecanoic acid

> <ALOGPS_LOGP>
8.33

> <JCHEM_LOGP>
7.432739204

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
90.83419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tuberculostearic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tuberculostearic acid

> <CAS>
542-47-2

$$$$