Mrv0541 02231220202D          

 16 15  0  0  0  0            999 V2000
   21.7883  -13.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0738  -14.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3594  -16.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449  -16.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0738  -16.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9304  -16.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7883  -16.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2159  -16.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5028  -16.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5015  -16.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2172  -16.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7870  -16.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2172  -15.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5028  -15.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5028  -14.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7883  -14.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  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
M  END
> <DATABASE_ID>
NP0288497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-11H,2-9,12-13H2,1H3,(H,15,16)/b11-10-

> <INCHI_KEY>
CUVLOCDGQCUQSI-KHPPLWFESA-N

> <FORMULA>
C14H26O2

> <MOLECULAR_WEIGHT>
226.355

> <EXACT_MASS>
226.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.769530345074465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-tetradec-4-enoic acid

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
5.005523791

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.881543944064292

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.9982

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-tetradec-4-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0288497

> <GENERIC_NAME>
tuduic acid

$$$$