1547484
  -OEChem-05042407372D

 56 59  0     0  0  0  0  0  0999 V2000
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    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
    4.5981    1.2500    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
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    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
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    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
    3.1215   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  7  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 11  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 20  2  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  2  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 21  2  0  0  0  0
 16 45  1  0  0  0  0
 17 22  2  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1547484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHAAAAAAADCjBGAQwAIMAAACAAiBCAACCAAAgAAAIiAAIBIgIYCKAkRGUIAhggACIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzhydryl-4-[(E)-cinnamyl]piperazine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(diphenylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzhydryl-4-[(<I>E</I>)-3-phenylprop-2-enyl]piperazine

> <PUBCHEM_IUPAC_NAME>
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(diphenylmethyl)-4-[(E)-3-phenylprop-2-enyl]piperazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzhydryl-4-[(E)-cinnamyl]piperazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+

> <PUBCHEM_IUPAC_INCHIKEY>
DERZBLKQOCDDDZ-JLHYYAGUSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
368.225248902

> <PUBCHEM_MOLECULAR_FORMULA>
C26H28N2

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
6.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.225248902

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  21  8
17  22  8
18  21  8
19  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
9  12  8
9  14  8

$$$$