Mrv1652309052213082D          

 20 19  0  0  0  0            999 V2000
   -0.1127    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    4.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481    2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485    3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    4.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186    4.5078    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  2  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
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC\C=C/CCCC(OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/b12-11-

> <INCHI_KEY>
KGJRSNOTKLROQM-QXMHVHEDSA-N

> <FORMULA>
C17H32O3

> <MOLECULAR_WEIGHT>
284.44

> <EXACT_MASS>
284.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.707367439844134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z)-2-methoxyhexadec-6-enoic acid

> <JCHEM_LOGP>
5.666721704

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.25883649737269

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192909323910428

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
84.44359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-6Z-hexadecenoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0212464

> <GENERIC_NAME>
2-methoxy-6z-hexadecenoic acid

$$$$