Mrv0541 05061306212D          

 19 19  0  0  0  0            999 V2000
   -3.3956   -1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    0.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9912    2.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026870

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C\CC1C(CCCCCC(O)=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/b5-3+

> <INCHI_KEY>
SZVNKXCDJUBPQO-HWKANZROSA-N

> <FORMULA>
C16H24O3

> <MOLECULAR_WEIGHT>
264.36

> <EXACT_MASS>
264.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.114367751067352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{4-oxo-5-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.190409027333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.017840565262134

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.600039097236508

> <JCHEM_PKA_STRONGEST_BASIC>
-4.93446358946964

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
78.05379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4-oxo-5-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
12-Oxo-2,3-dinor-10,15-phytodienoic acid

> <CAS>
197247-23-7

$$$$