90319659
  -OEChem-04242409472D

 32 32  0     0  0  0  0  0  0999 V2000
    4.2690    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  3  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90319659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQwBoLAAgDIGiFSEAgCAAAgIAAIiIEOiIgJJjKCkROEcAEk1hGJmAeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H15NO3/c1-2-3-4-13(17)14-8-7-10-5-6-11(15)12(16)9-10/h1,5-6,9,15-16H,3-4,7-8H2,(H,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
QTFKCGYVLHYGNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
233.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C13H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
233.26

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

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

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  14  8
13  14  8
7  8  8
7  9  8
8  12  8
9  13  8

$$$$
