154499121
  -OEChem-04242409472D

 38 38  0     0  0  0  0  0  0999 V2000
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  3  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154499121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQwBoLAAgDIGiFSEAgCAAAgIAAIiIEOiIgJJjKCkROEcAEk1hGJmAeY2LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3,4-dihydroxyphenyl)ethyl]hept-6-ynamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3,4-dihydroxyphenyl)ethyl]-6-heptynamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3,4-dihydroxyphenyl)ethyl]hept-6-ynamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3,4-dihydroxyphenyl)ethyl]hept-6-ynamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[3,4-bis(oxidanyl)phenyl]ethyl]hept-6-ynamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3,4-dihydroxyphenyl)ethyl]hept-6-ynamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO3/c1-2-3-4-5-6-15(19)16-10-9-12-7-8-13(17)14(18)11-12/h1,7-8,11,17-18H,3-6,9-10H2,(H,16,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WXEIAKGIMIZSIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
261.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
261.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCCCC(=O)NCCC1=CC(=C(C=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCCCC(=O)NCCC1=CC(=C(C=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
13  15  8
14  16  8
15  17  8
16  17  8

$$$$
