Mrv1652309092200352D          

 48 47  0  0  0  0            999 V2000
   26.5105   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9395   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6539   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3684   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0829   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7974   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5118   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2263   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9408   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6552   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3697   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0842   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7987   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5131   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2276   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9421   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6565   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3710   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0855   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7999   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5144   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2289   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9434   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6578   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3723   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0868   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8012   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5157   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2302   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9447   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.6591   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3736   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0881   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8025   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.5170   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.2315   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.9460   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6604   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.3749   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.0894   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8038   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.5183   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.2328   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.9473   16.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.6617   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.3762   16.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.6617   14.8934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0274991

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H92O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46(47)48/h2-45H2,1H3,(H,47,48)

> <INCHI_KEY>
PLPABYLKGGTKBQ-UHFFFAOYSA-N

> <FORMULA>
C46H92O2

> <MOLECULAR_WEIGHT>
677.24

> <EXACT_MASS>
676.709732202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
98.90951753658176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexatetracontanoic acid

> <JCHEM_LOGP>
19.59364272766667

> <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>
215.11360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexatetracontanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0274991

> <GENERIC_NAME>
hexatetracontanoic acid

$$$$