69804191
  -OEChem-04252409392D

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    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622   -0.5000    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    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    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
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5991   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.6077    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
    8.5991    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69804191

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAAAB0AAAHwAQAAAADAjBngw8wJLIEACoAzV3VACCgCAxAiAI2KE4ZNgIIPLA0ZGEIAhglADIyQcYiMCOAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26FN3O/c27-20-10-8-19(9-11-20)24-6-1-2-7-25(24)26(31)30-23-14-12-22(13-15-23)29-18-16-21-5-3-4-17-28-21/h3-5,8-15,17,29H,1-2,6-7,16,18H2,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
OLWVTSBQLPQZFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
415.20599062

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=C(C1)C2=CC=C(C=C2)F)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=C(C1)C2=CC=C(C=C2)F)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.20599062

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  14  8
12  15  8
14  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  19  8
20  24  8
21  25  8
22  24  8
22  25  8
27  28  8
28  29  8
29  31  8
30  31  8
5  27  8
5  30  8

$$$$