1548942
  -OEChem-04222419452D

 49 49  0     0  0  0  0  0  0999 V2000
    7.7331    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872   -4.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5072   -3.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1548942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADQTBmAYyBoLABgCIAiFSEACCCAAgIAAIiIEOjIgNJjKGsRuEcCtk1hGLuAe42BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-<I>N</I>-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

> <PUBCHEM_IUPAC_NAME>
(Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-non-6-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-8-methyl-N-vanillyl-non-6-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6-

> <PUBCHEM_IUPAC_INCHIKEY>
YKPUWZUDDOIDPM-VURMDHGXSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
305.19909372

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
305.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)/C=C\CCCCC(=O)NCC1=CC(=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.19909372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
17  19  8
18  20  8
19  21  8
20  21  8

$$$$