5282800
  -OEChem-01271917283D

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   -0.4608   -2.5605    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -2.1824    1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -2.9705    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -2.1613    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -1.9918    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237   -1.1009   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -2.4047   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    2.3423   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    3.2146    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    0.2976   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    2.9440   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    2.5273    1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -1.4564   -1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.1335   -0.7445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    3.3093   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    2.4766   -0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    3.3971    2.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -1.7838   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4046   -1.5754    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -3.2704    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -1.2188    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8855   -3.9730    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -3.0416    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -3.1488   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9524   -2.0047    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -0.9813    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -1.9495   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6024   -2.3945    0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -3.4113   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    2.1152   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4735    3.4932    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    4.1476    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04746

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC\C=C/C=C/CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+

> <INCHI_KEY>
GKJZMAHZJGSBKD-NMMTYZSQSA-N

> <FORMULA>
C18H32O2

> <MOLECULAR_WEIGHT>
280.4455

> <EXACT_MASS>
280.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57328216053861

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E,12Z)-octadeca-10,12-dienoic acid

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
6.421876794333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
88.51879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftobiprole

> <JCHEM_VEBER_RULE>
0

$$$$