68965007
  -OEChem-05092421412D

 59 62  0     1  0  0  0  0  0999 V2000
    7.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 37  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 25  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 39  1  0  0  0  0
 13 20  1  0  0  0  0
 13 40  1  0  0  0  0
 14 21  2  0  0  0  0
 14 41  1  0  0  0  0
 15 22  2  0  0  0  0
 15 42  1  0  0  0  0
 16 25  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 26  1  0  0  0  0
 17 45  1  0  0  0  0
 18 27  2  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 24  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68965007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAAB1AAAHgAQAAAADSjBngQ8gJLIEACoAzV3VACCgCAxAiAI2KG4ZJgIYPLAlbGUIAhglgDIyAcYiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,2-diphenylethyl)-2-phenyl-2-(2-pyridylmethylamino)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,2-diphenylethyl)-2-phenyl-2-(2-pyridinylmethylamino)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,2-diphenylethyl)-2-phenyl-2-(pyridin-2-ylmethylamino)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2,2-diphenylethyl)-2-phenyl-2-(pyridin-2-ylmethylamino)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,2-diphenylethyl)-2-phenyl-2-(pyridin-2-ylmethylamino)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,2-diphenylethyl)-2-phenyl-2-(2-pyridylmethylamino)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H27N3O/c32-28(27(24-16-8-3-9-17-24)30-20-25-18-10-11-19-29-25)31-21-26(22-12-4-1-5-13-22)23-14-6-2-7-15-23/h1-19,26-27,30H,20-21H2,(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
OAOXYNWTODPFKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
421.215412493

> <PUBCHEM_MOLECULAR_FORMULA>
C28H27N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C(C2=CC=CC=C2)NCC3=CC=CC=N3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CNC(=O)C(C2=CC=CC=C2)NCC3=CC=CC=N3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.215412493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  17  8
11  18  8
12  19  8
13  20  8
14  21  8
15  22  8
17  26  8
18  27  8
19  23  8
20  24  8
21  23  8
22  24  8
25  29  8
26  28  8
27  28  8
29  30  8
30  32  8
31  32  8
4  25  8
4  31  8
7  12  8
7  14  8
8  13  8
8  15  8
9  10  3

$$$$