Mrv0541 05061310352D          

 20 20  0  0  0  0            999 V2000
   -9.2020    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0585    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    1.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14-17(19)20-16/h15-16,18H,2-14H2,1H3

> <INCHI_KEY>
VFLQJBVJJLGBKM-UHFFFAOYSA-N

> <FORMULA>
C17H32O3

> <MOLECULAR_WEIGHT>
284.4342

> <EXACT_MASS>
284.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.97443886357017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1-hydroxytridecyl)oxolan-2-one

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
4.904000433333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.176223389453195

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159119889453173

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
81.22339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-hydroxytridecyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0178918

> <GENERIC_NAME>
5-(1-hydroxytridecyl)oxolan-2-one

$$$$