Mrv2104 06072104302D          

 23 23  0  0  0  0            999 V2000
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   -4.6430    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0685    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001446

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(CNC(=O)CCCCC\C=C\C(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+

> <INCHI_KEY>
JKIHLSTUOQHAFF-VQHVLOKHSA-N

> <FORMULA>
C19H29NO3

> <MOLECULAR_WEIGHT>
319.445

> <EXACT_MASS>
319.214743798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011770552616979855

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0072134623626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.194238209333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.675614451339172

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.928691031979335

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4198544169404401

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
94.91839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide

> <JCHEM_VEBER_RULE>
0

$$$$