Mrv1909 02282018062D          

 24 24  0  0  0  0            999 V2000
   -4.9963    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1400    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    0.1690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497   -0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  1  0  0  0  0
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  7  8  2  0  0  0  0
  6 17  1  0  0  0  0
  1  6  1  0  0  0  0
  4 18  1  0  0  0  0
  8  9  1  0  0  0  0
  4 19  1  0  0  0  0
  2  3  1  0  0  0  0
  9 20  1  0  0  0  0
  9 10  2  0  0  0  0
 13 21  1  0  0  0  0
  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
 16 23  1  0  0  0  0
  4  5  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03917

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+

> <INCHI_KEY>
WKYDOCGICAMTKE-NBIQJRODSA-N

> <FORMULA>
C22H33NO

> <MOLECULAR_WEIGHT>
327.5035

> <EXACT_MASS>
327.256214683

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.9121049652920573e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
41.34504326820861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenamide

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
4.787909117666668

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.31470693676814

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2247132827725103

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
109.25829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03917

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01372

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Ethylretinamide

> <SYNONYMS>
all-trans-N-Ethylretinamide; Ethyl retinamide; Vitamin A acid ethylamide

$$$$