60160443
  -OEChem-05062421382D

 50 53  0     1  0  0  0  0  0999 V2000
    3.7912    0.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    2.2771    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1719    0.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    1.3111    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5723    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -3.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    2.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    3.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    0.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    0.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    2.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    2.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011   -0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196   -0.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -1.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   -2.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -1.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -2.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -3.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -3.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055   -3.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -3.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -3.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029    0.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    2.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -0.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 23  2  0  0  0  0
  4 24  1  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
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160443

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAABYAAAAABgAAAHgAAAAAADUzBmgQ8iJMIFACoAjT3TACCgCAxAiAI2CE4ZJgKIHLAkZGHIAhmwADYyAe4yCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7E)-7-(4-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] cyclohexanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexanecarboxylic acid [(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>E</I>)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] cyclohexanecarboxylate

> <PUBCHEM_IUPAC_NAME>
[(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] cyclohexanecarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7E)-7-(pyridin-4-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] cyclohexanecarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexanecarboxylic acid [(7E)-7-(4-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O2/c23-19(17-5-2-1-3-6-17)24-20-9-4-12-22(15-20)18(14-20)13-16-7-10-21-11-8-16/h7-8,10-11,13,17H,1-6,9,12,14-15H2/b18-13+

> <PUBCHEM_IUPAC_INCHIKEY>
KJAPQTVJLRSMOV-QGOAFFKASA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
326.199428076

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C(=O)OC23CCCN(C2)C(=CC4=CC=NC=C4)C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(=O)OC23CCCN(C2)/C(=C/C4=CC=NC=C4)/C3

> <PUBCHEM_CACTVS_TPSA>
42.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.199428076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
20  21  8
20  22  8
21  23  8
22  24  8
4  23  8
4  24  8
5  6  3

$$$$