Mrv1652309042218472D          

 19 19  0  0  1  0            999 V2000
    4.5375   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -1.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6658   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -1.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7927   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9362   -5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072   -5.4434    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
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  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>
NP0198347

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O2/c1-2-3-4-5-6-8-11-15-14-16(15)12-9-7-10-13-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)/t15-,16+/m0/s1

> <INCHI_KEY>
FMVHABNRCKPNEA-JKSUJKDBSA-N

> <FORMULA>
C17H32O2

> <MOLECULAR_WEIGHT>
268.441

> <EXACT_MASS>
268.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01018567985811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1R,2S)-2-octylcyclopropyl]hexanoic acid

> <JCHEM_LOGP>
5.922326402666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815062291080452

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.77759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1R,2S)-2-octylcyclopropyl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0198347

> <GENERIC_NAME>
6-[(1r,2s)-2-octylcyclopropyl]hexanoic acid

$$$$