Mrv0541 02241220592D          

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   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026179

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CNC(=O)\C=C\C=C\CCCCCC\C=C\C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+

> <INCHI_KEY>
FPMPOFBEYSSYDQ-AUVZEZIHSA-N

> <FORMULA>
C24H33NO3

> <MOLECULAR_WEIGHT>
383.5237

> <EXACT_MASS>
383.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14209413461689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,12E)-13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
6.142199692333335

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.349871708903887

> <JCHEM_PKA_STRONGEST_BASIC>
2.2456185895587333

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
117.5331

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,12E)-13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Guineensine

$$$$