5363137
  -OEChem-03082316503D

 51 52  0     1  0  0  0  0  0999 V2000
    3.8152   -0.4943   -1.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2444    0.1923   -1.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844    0.3291    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.0329   -0.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4903   -1.2106   -0.4848 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1740    1.3228    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -1.0731   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    1.4207   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    0.1975    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -2.6080   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910   -0.3407    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    2.4186   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    1.5545    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -0.0683   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.3570    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -0.9661    1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -0.0453   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023   -0.2477    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977    0.1006   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949   -0.0533    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440   -0.6872    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1586    0.3599   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    0.2886   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008   -1.0783   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639   -1.9325   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164    2.3247    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    1.5233   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5326    0.3514   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    0.0760    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868   -2.9570    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -2.7130   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -3.2852   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749   -0.8189    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    2.4767   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    3.4042   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    2.2454   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962    1.6791    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583    0.7245    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651    2.4678    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    0.4058   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -1.1576    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -0.2999    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.9367    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.4101   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065   -0.6922    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    0.5492   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -1.6544    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806   -0.0371    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -0.8963    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859    0.7735   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2195    0.1504   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 23  1  0  0  0  0
  2 51  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00454

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KEEHJLBAOLGBJZ-WEDZBJJJSA-N/SDF?record_type=3d

> <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

$$$$