5353370
  -OEChem-02252018163D

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M  END
> <DATABASE_ID>
DB03784

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+

> <INCHI_KEY>
FATBGEAMYMYZAF-MDZDMXLPSA-N

> <FORMULA>
C18H35NO

> <MOLECULAR_WEIGHT>
281.4766

> <EXACT_MASS>
281.271864747

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.033792635343598e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00328787453058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-octadec-9-enamide

> <ALOGPS_LOGP>
7.19

> <JCHEM_LOGP>
5.976855837333334

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.92046613371745

> <JCHEM_PKA_STRONGEST_BASIC>
-1.381544995248822

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
89.22439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

$$$$