Mrv1533004171523552D          

 29 29  0  0  0  0            999 V2000
    4.1648    4.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786    4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717    3.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604    2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899    1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8665    0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -2.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -4.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
 23 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
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1CCCCCCCCCCCCCCCCCCCCC(=O)OCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H48O3/c27-25-21-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-26(28)29-24-20-19-22-25/h1-24H2

> <INCHI_KEY>
ZBDDNIFFGBJABU-UHFFFAOYSA-N

> <FORMULA>
C26H48O3

> <MOLECULAR_WEIGHT>
408.667

> <EXACT_MASS>
408.360345406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.630619011859935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-oxacycloheptacosane-2,23-dione

> <ALOGPS_LOGP>
8.64

> <JCHEM_LOGP>
8.750844210333334

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.861008784803229

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
122.17149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-oxacycloheptacosane-2,23-dione

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0263002

> <GENERIC_NAME>
1-oxacycloheptacosane-2,23-dione

$$$$