Mrv1652309032213222D          

 19 19  0  0  1  0            999 V2000
    2.4881   -4.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.1270    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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  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  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H]1[C@@H](CCCCCC(O)=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h13-14H,2-12H2,1H3,(H,18,19)/t13-,14-/m0/s1

> <INCHI_KEY>
MTWJEFNRVOYKJI-KBPBESRZSA-N

> <FORMULA>
C16H28O3

> <MOLECULAR_WEIGHT>
268.397

> <EXACT_MASS>
268.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23235527656487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1S,2S)-3-oxo-2-pentylcyclopentyl]hexanoic acid

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.554507194333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.599829434815465

> <JCHEM_PKA_STRONGEST_BASIC>
-7.41641918705368

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
75.84389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1S,2S)-3-oxo-2-pentylcyclopentyl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0174148

> <GENERIC_NAME>
6-[(1s,2s)-3-oxo-2-pentylcyclopentyl]hexanoic acid

$$$$