6437836
  -OEChem-12152013183D

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    4.2485   -0.0980    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    2.3832    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    3.1288    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -2.5699   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2853   -2.3521   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0014    2.0521    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.7409    0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -2.5261   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5763    0.5378   -1.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7458   -0.4673    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -1.4806    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -1.7860    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995    2.8727    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    2.4851   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.1781    0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    3.1449    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -3.5481    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   -2.6321   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994    0.7291    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -0.3882   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    1.0601   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646   -0.5189   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -1.7065   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    3.3685   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    2.8200   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    1.6285   -1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    2.0536    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -4.7256    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -3.8877    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -3.3085    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -1.8669   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16291

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+

> <INCHI_KEY>
UUBHZHZSIKRVIV-KCXSXWJSSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9935364756385275

> <JCHEM_AVERAGE_POLARIZABILITY>
37.928533707016044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.780164727333332

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.813285574070278

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
99.77129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
1

$$$$