6435586
  -OEChem-05241320362D

 36 37  0     0  0  0  0  0  0999 V2000
    8.9282    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  3  0  0  0  0
  4 22  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6435586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAiBmAAwwILAAACYBiVSUACiAAAlAgAIiAEAZMgIoDLAlZGEIQhglADIyYcYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[(1Z)-4,4-dicyanobuta-1,3-dienyl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[(1Z)-4,4-dicyanobuta-1,3-dienyl]phenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[(1Z)-4,4-dicyanobuta-1,3-dienyl]phenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[(1Z)-4,4-dicyanobuta-1,3-dienyl]phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[(1Z)-4,4-dicyanobuta-1,3-dienyl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13N3O/c20-13-15(14-21)7-6-11-16-8-4-5-12-18(16)22-19(23)17-9-2-1-3-10-17/h1-12H,(H,22,23)/b11-6-

> <PUBCHEM_IUPAC_INCHIKEY>
QYHPLTCUEZGMQG-WDZFZDKYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
299.105862

> <PUBCHEM_MOLECULAR_FORMULA>
C19H13N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
299.32602

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2C=CC=C(C#N)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2/C=C\C=C(C#N)C#N

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.105862

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
14  16  8
15  17  8
16  18  8
17  18  8
5  6  8
5  7  8
6  9  8
7  11  8
8  14  8
8  15  8
9  12  8

$$$$