Mrv1652303192001273D          

 31 30  0  0  0  0            999 V2000
   12.5351    2.9384   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7444    0.0247   -2.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3771    1.8764   -2.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686    1.9895   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3056    0.8790   -1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375    0.8780   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703    1.4251   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0392    0.3108   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2404   -0.5806    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299   -1.7426    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593   -1.9326    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238   -1.6992    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998   -0.3571   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -0.3318   -0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -0.8572   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.7659   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    0.6649   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    1.5185    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    1.0433    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.0884    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    0.6392    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235   -0.7738    1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.3604    2.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126   -1.5167    2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5083   -0.3163    1.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9984   -0.7013    1.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1428   -1.6693    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6046   -2.0204    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4293   -0.7839    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9819   -0.0786   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8352    1.1408   -1.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000258

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C31H64/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(3)5-2/h31H,4-30H2,1-3H3/t31-/m0/s1

> <INCHI_KEY>
NXCMTLDSKYDELZ-HKBQPEDESA-N

> <FORMULA>
C31H64

> <MOLECULAR_WEIGHT>
436.853

> <EXACT_MASS>
436.500802061

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
65.1936759987474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-methyltriacontane

> <ALOGPS_LOGP>
11.11

> <JCHEM_LOGP>
14.087804948999999

> <ALOGPS_LOGS>
-8.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
144.3808

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-methyltriacontane

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000258

> <GENERIC_NAME>
3-Methyl-triacontane

$$$$