21158511
  -OEChem-12152013023D

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    5.0006    1.2094    0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -1.9662   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -1.7640    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -1.3164    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -2.3723   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -1.5465   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9826   -0.9036   -0.3012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3467    2.2403    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    2.8773   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -2.7454    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    2.3463   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    2.8342    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -2.0472   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    0.5975   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -0.5957   -0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114    1.6617    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397    0.3807    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    3.5520   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641   -3.0409   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -1.5512   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -2.2229    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -0.6924    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -1.7138    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.2405    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -1.9276   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -3.4467   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -1.1653   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -2.6283   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -1.1009    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -2.6472    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -1.1145   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961    2.7025    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.1847    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    3.9247   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349    2.3841   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9600   -3.7968    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    1.9514   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    3.4039   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    3.2862    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    1.7895    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -2.5493   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013   -0.3511   -0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -0.4594   -1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    2.2428    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    0.0070    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227   -1.1438    1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    3.1047   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    3.4842    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    4.6109   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    2.1719   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16027

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)/b7-6-,10-9-

> <INCHI_KEY>
AFDSETGKYZMEEA-HZJYTTRNSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.451

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9980699974364935

> <JCHEM_AVERAGE_POLARIZABILITY>
36.417337963197234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,12Z)-2-hydroxyoctadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
5.550810873666666

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148888682415

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.286408599551704

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7975287131545454

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.01099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-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>
0

$$$$