Mrv1652306192122513D          

 32 31  0  0  0  0            999 V2000
    1.8023    8.0719   -1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    7.4165   -1.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6092    6.0573   -0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    4.9227   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    3.6626   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    2.5949   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    1.3324    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502    0.6996    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -0.5621    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -1.6283    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151   -2.9343    2.2314 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8258   -2.9162    3.6826 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3161   -2.7108    3.8335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4834   -3.8850    3.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -4.9907    3.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -3.6058    3.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    8.1883   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    7.4782   -2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    9.0660   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378    8.0440   -0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    7.3586   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816    6.0198    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    4.9370   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1963    0.8946    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170    1.1374   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -3.2013    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -3.7072    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -3.8614    4.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -2.1172    4.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -1.8101    3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -2.5830    4.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -4.4384    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  3  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  3  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
  7  8  2  0  0  0  0
 14 15  2  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C#C\C([H])=C(/[H])C#C\C([H])=C(/[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3-4,7-8H,2,11-13H2,1H3,(H,15,16)/b4-3+,8-7+

> <INCHI_KEY>
IHXAUHSVYVDJQO-DYWGDJMRSA-N

> <FORMULA>
C14H16O2

> <MOLECULAR_WEIGHT>
216.28

> <EXACT_MASS>
216.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.762513591588817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7E,11E)-tetradeca-7,11-dien-5,9-diynoic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.8130154636666664

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9608707974850605

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.8376

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E,11E)-tetradeca-7,11-dien-5,9-diynoic acid

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0029157

> <GENERIC_NAME>
7E,11E-tetradecadiene-5,9-diynoic acid

$$$$