447276
  -OEChem-03092313253D

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    4.4443    1.9454   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5704    1.5541    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.3717    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   -1.3274   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4991    0.5926    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -2.3632    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    0.0170    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.6032    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    1.9904    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9565    0.5833   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2851   -0.9484   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03633

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(\C=C\C1=C(C)C=CCC1(C)C)=C/C=C/C(/C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6-12,14H,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+

> <INCHI_KEY>
SYESMXTWOAQFET-YCNIQYBTSA-N

> <FORMULA>
C20H26O2

> <MOLECULAR_WEIGHT>
298.426

> <EXACT_MASS>
298.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9943172524888089

> <JCHEM_AVERAGE_POLARIZABILITY>
35.90345845161198

> <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-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,4,6,8-tetraenoic acid

> <JCHEM_LOGP>
4.652446054333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.757033385475077

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.90740000000001

> <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>
1

$$$$