Mrv1909 02252023162D          

 20 19  0  0  0  0            999 V2000
   -5.7332   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7109    0.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4617   -0.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0241   -0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900   -0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  7  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7 10  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10 14  1  0  0  0  0
 11  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03784

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03784

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01336

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Elaidamide

$$$$