5328779
  -OEChem-10101305032D

 36 37  0     0  0  0  0  0  0999 V2000
    2.5369   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 35  1  0  0  0  0
  2 19  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  0  0  0  0
 10 18  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5328779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADATBmAQwBoLAAgCYBiFSEACiAAAgIAAIiIEOjMgJpiKCkROEcAlkxhGJmYeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[3,4-bis(oxidanyl)phenyl]-2-cyano-N-(phenylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+

> <PUBCHEM_IUPAC_INCHIKEY>
TUCIOBMMDDOEMM-RIYZIHGNSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
294.100442

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
294.30466

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)C(=CC2=CC(=C(C=C2)O)O)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.100442

> <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>
29

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
14  16  8
15  20  8
16  19  8
17  21  8
18  21  8
19  20  8
7  10  8
7  9  8
8  14  8
8  15  8
9  17  8

$$$$