5282847
  -OEChem-04272215113D

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    2.1471   -3.1220    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -1.7899    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1551   -0.2891    1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    1.9660   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -1.4380   -1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    0.4656   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859    3.8283   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    2.4942   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131    2.5519    0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    3.3137   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3709   -1.0736    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    0.4065    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -1.4143    2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -3.7085   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -3.7260   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -3.2571    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -4.7222    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -1.2854   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6584   -3.4142   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -2.1490    1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -2.1604    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625   -2.0524    2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    0.1930    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    2.3385   -0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0998    2.3456    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.0204   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6667    4.9170   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    2.1882   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8033    3.0187    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0833    3.6388    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521    3.8874    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03466

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+,13-12+,16-15+

> <INCHI_KEY>
JAZBEHYOTPTENJ-RCHUDCCISA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5143336843415156e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.74452754555985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
6.225249154333334

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771840522258

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
101.0706

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$