69799554
  -OEChem-05142410252D

 63 66  0     0  0  0  0  0  0999 V2000
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 43  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  3 57  1  0  0  0  0
  4 28  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 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  2  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
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 19 47  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69799554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAAAB0AAAHgAQAAAADAjBngQ+wJLIEACoAzV3VACCgCAxAiAI2KE4ZNgIIPLA0ZGEIAhglADIyQcYiMCOQACAAAAAAACAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethylphenyl)-N-[4-[2-(2-pyridyl)ethylamino]phenyl]cyclohexene-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethylphenyl)-N-[4-[2-(2-pyridinyl)ethylamino]phenyl]-1-cyclohexenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethylphenyl)-<I>N</I>-[4-(2-pyridin-2-ylethylamino)phenyl]cyclohexene-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(4-ethylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]cyclohexene-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]cyclohexene-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-ethylphenyl)-N-[4-[2-(2-pyridyl)ethylamino]phenyl]cyclohexene-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31N3O/c1-2-21-10-12-22(13-11-21)26-8-3-4-9-27(26)28(32)31-25-16-14-24(15-17-25)30-20-18-23-7-5-6-19-29-23/h5-7,10-17,19,30H,2-4,8-9,18,20H2,1H3,(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
FYIRCKYUYHOXFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
425.246712621

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
425.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C2=C(CCCC2)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C2=C(CCCC2)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.246712621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
11  13  8
11  14  8
13  16  8
14  17  8
15  16  8
15  17  8
18  20  8
18  21  8
20  24  8
21  25  8
22  24  8
22  25  8
28  29  8
29  30  8
30  32  8
31  32  8
4  28  8
4  31  8

$$$$