Mrv0541 02241217522D          

 21 21  0  0  0  0            999 V2000
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   -3.5707   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4279    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2854    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11324

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCC(=O)NCC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)

> <INCHI_KEY>
RGOVYLWUIBMPGK-UHFFFAOYSA-N

> <FORMULA>
C17H27NO3

> <MOLECULAR_WEIGHT>
293.4012

> <EXACT_MASS>
293.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011770524788644798

> <JCHEM_AVERAGE_POLARIZABILITY>
35.074806087574814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.8245721046666663

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.951998651090193

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.928691692897024

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4198503157728308

> <JCHEM_POLAR_SURFACE_AREA>
58.559999999999995

> <JCHEM_REFRACTIVITY>
84.65220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11324

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nonivamide

> <SYNONYMS>
Hydroxymethoxybenzyl pelargonamide; N-Nonanoyl vanillylamide; N-Vanillylnonamide; N-Vanillylpelargonamide; Nonivamide; Pelargonyl vanillylamide; Pseudocapsaicin; Vanillyl-N-nonylamide

> <PRODUCTS>
Antiphlamine Coin Plaster; Family Care Thera Flex; Hot Pap Cataplasma; Pain Relieving Gel-Patch; Zenol Mild Hot

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