72201045
  -OEChem-05102422492D

 56 59  0     0  0  0  0  0  0999 V2000
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    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    1.7500    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
    5.4641    2.7500    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
    4.5981    3.2500    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    3.2500    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    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
    4.5981    4.2500    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
    6.3301    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
    5.4641    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3577    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
    5.6762    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.9400    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
    6.8671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.5600    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
    6.8671    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
    6.8671    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 39  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 40  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  2  0  0  0  0
  4 22  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
 12 18  1  0  0  0  0
 12 42  1  0  0  0  0
 13 19  2  0  0  0  0
 13 43  1  0  0  0  0
 14 20  2  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 30  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72201045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
412

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHAAQAAAADAjBHgQ8gJLIEACgAzRnRACCgCAxAiAI2KA4ZJgIYOLAkZGUIAhgkADIyAcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N'-bis[[4-(2-pyridyl)phenyl]methyl]ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N'-bis[[4-(2-pyridinyl)phenyl]methyl]ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>&apos;-bis[(4-pyridin-2-ylphenyl)methyl]ethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
N,N'-bis[(4-pyridin-2-ylphenyl)methyl]ethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N'-bis[(4-pyridin-2-ylphenyl)methyl]ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-pyridyl)benzyl]-[2-[[4-(2-pyridyl)benzyl]amino]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4/c1-3-15-29-25(5-1)23-11-7-21(8-12-23)19-27-17-18-28-20-22-9-13-24(14-10-22)26-6-2-4-16-30-26/h1-16,27-28H,17-20H2

> <PUBCHEM_IUPAC_INCHIKEY>
IXEPQJQQSLMESJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
394.21574685

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N4

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=NC(=C1)C2=CC=C(C=C2)CNCCNCC3=CC=C(C=C3)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=NC(=C1)C2=CC=C(C=C2)CNCCNCC3=CC=C(C=C3)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.21574685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  12  8
10  14  8
11  17  8
12  18  8
13  19  8
14  20  8
15  17  8
15  19  8
16  18  8
16  20  8
21  23  8
22  24  8
23  25  8
24  26  8
25  29  8
26  30  8
27  29  8
28  30  8
3  21  8
3  27  8
4  22  8
4  28  8
9  11  8
9  13  8

$$$$