60160486
  -OEChem-05082416172D

 37 39  0     1  0  0  0  0  0999 V2000
    3.7912   -0.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -1.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    1.3111    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1719    0.8023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    0.3452    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5723    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719   -0.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.8261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    2.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -0.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -0.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    1.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    1.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -2.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -2.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    1.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -1.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089   -0.5077    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 17  1  0  0  0  0
  4 19  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
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAABYAAAAABgAAAHgAAAAAADEzBmgQ+iJMIFACoAjT3TACCgCAxAiAI2CA4ZJgKIOLAkZGHIAhmwADYyAcwAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7E)-7-(3-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(7E)-7-(3-pyridinylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>E</I>)-7-(pyridin-3-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(7E)-7-(pyridin-3-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7E)-7-(pyridin-3-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(7E)-7-(3-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O2/c1-12(18)19-15-5-3-7-17(11-15)14(9-15)8-13-4-2-6-16-10-13/h2,4,6,8,10H,3,5,7,9,11H2,1H3/b14-8+

> <PUBCHEM_IUPAC_INCHIKEY>
JBCGTEKNLCWIHB-RIYZIHGNSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
258.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
258.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC12CCCN(C1)C(=CC3=CN=CC=C3)C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC12CCCN(C1)/C(=C/C3=CN=CC=C3)/C2

> <PUBCHEM_CACTVS_TPSA>
42.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  16  8
14  17  8
16  18  8
18  19  8
4  17  8
4  19  8
5  6  3

$$$$