70407674
  -OEChem-05102423522D

 66 69  0     1  0  0  0  0  0999 V2000
   11.9115   -3.0656    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -1.5981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5000   -2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6340   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397   -2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6340   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3660   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2057   -2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133   -1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454   -2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3191   -1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6900   -1.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3460   -0.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -0.9904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9750   -1.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9750   -0.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234   -3.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -4.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781   -4.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9766   -3.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1015   -4.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8985   -4.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0981   -3.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1384   -0.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -0.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017   -1.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    0.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    2.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    2.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    1.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    5.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 17  2  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  3 52  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 51  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 31 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70407674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7IQAAAAAAAAAAAAAAGAAAAAAAAAA8YIAAAAAAAAABwAAAHwAQAAAADwDBmgw8gJLIEACoAjF3VACCgCAxAiAI2KE4ZJgIIPLAkZGEIAhglgDIyAcYiMCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-cyclopropyl-3-[1-(3-fluorophenyl)cyclohexyl]-N-[4-(3-pyridyl)butyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-cyclopropyl-3-[1-(3-fluorophenyl)cyclohexyl]-N-[4-(3-pyridinyl)butyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-cyclopropyl-3-[1-(3-fluorophenyl)cyclohexyl]-<I>N</I>-(4-pyridin-3-ylbutyl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-cyclopropyl-3-[1-(3-fluorophenyl)cyclohexyl]-N-(4-pyridin-3-ylbutyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-cyclopropyl-3-[1-(3-fluorophenyl)cyclohexyl]-N-(4-pyridin-3-ylbutyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cyclopropyl-3-[1-(3-fluorophenyl)cyclohexyl]-N-[4-(3-pyridyl)butyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H35FN2O/c28-24-11-6-10-23(18-24)27(14-3-1-4-15-27)25(22-12-13-22)19-26(31)30-17-5-2-8-21-9-7-16-29-20-21/h6-7,9-11,16,18,20,22,25H,1-5,8,12-15,17,19H2,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
KTNKKOBTOPADDE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
422.27334191

> <PUBCHEM_MOLECULAR_FORMULA>
C27H35FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
422.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)(C2=CC(=CC=C2)F)C(CC(=O)NCCCCC3=CN=CC=C3)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)(C2=CC(=CC=C2)F)C(CC(=O)NCCCCC3=CN=CC=C3)C4CC4

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.27334191

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  18  8
13  19  8
18  20  8
19  21  8
20  22  8
21  22  8
27  28  8
27  29  8
28  30  8
30  31  8
4  29  8
4  31  8
6  12  3

$$$$