6314185
  -OEChem-10061700203D

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M  END
> <DATABASE_ID>
DB13368

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C=C(OC)C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO2/c1-8-24-23(25)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(26-7)20(6)19(21)5/h9-15H,8H2,1-7H3,(H,24,25)/b11-9+,13-12+,16-10+,17-14+

> <INCHI_KEY>
IYIYMCASGKQOCZ-DJRRULDNSA-N

> <FORMULA>
C23H31NO2

> <MOLECULAR_WEIGHT>
353.506

> <EXACT_MASS>
353.235479242

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67744901900046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-N-ethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.360590132333334

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.32726056085261

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2247022579621457

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
115.63399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motretinide

> <JCHEM_VEBER_RULE>
1

$$$$