Mrv1652307091917132D          

 23 24  0  0  0  0            999 V2000
    7.8815  -10.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444  -10.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7875  -11.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017  -11.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163  -11.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9307  -11.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6451  -11.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3596  -11.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0739  -11.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7884  -11.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5028  -11.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2171  -11.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0739  -10.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163  -10.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5028  -10.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714  -13.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8838  -12.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585  -11.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6442  -11.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6442  -12.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585  -12.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0731  -12.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0731  -11.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 15 11  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 18  1  0  0  0  0
  1 18  1  0  0  0  0
 22 17  1  0  0  0  0
 22 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0092150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+

> <INCHI_KEY>
KEEHJLBAOLGBJZ-WEDZBJJJSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19479182962852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}nona-2,4,6,8-tetraenoic acid

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
4.540570249333333

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.936687619832732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282240537384268

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
96.5225

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-3,7-dimethyl-9-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}nona-2,4,6,8-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0092150

> <GENERIC_NAME>
all-trans-5,6-Epoxyretinoic acid

$$$$