Mrv1909 03082321502D          

 23 24  0  0  0  0            999 V2000
    1.9667    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -2.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5707   -2.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792    2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00454

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
-0.9950440809091626

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20460884479512

> <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

> <JCHEM_LOGP>
4.540570249333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.697281886951757

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282240537577194

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
96.52249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00454

> <NAME>
5,6-Epoxyretinoic acid

> <CAS_NUMBER>
13100-69-1

> <UNII>
R1UDJ9769D

$$$$