60160491
  -OEChem-04252420502D

 53 56  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
    8.3059   -0.7318    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
    6.5738    2.2682    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
    7.4399    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
    7.4399    0.7682    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
    8.3059    0.2682    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
    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
    9.1719    0.7682    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
    9.1719   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399   -1.2318    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
    6.5738    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
    8.3059    2.8882    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
    2.8352   -1.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -1.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    0.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -2.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -3.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -3.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619   -1.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089   -1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819   -0.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299   -0.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029   -1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499   -1.7687    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 18  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  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 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAABYAAAAABQAAAHgAAAAAADEzBmAQyyIMABACIAiTSSACCAAAlAgAIiAEIbMgKJjLAtZmHMQhmwAHY6Ye4yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7E)-7-[[3-(dimethylamino)phenyl]methylene]-1-azabicyclo[3.2.1]octan-5-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(7E)-7-[[3-(dimethylamino)phenyl]methylidene]-1-azabicyclo[3.2.1]octan-5-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>E</I>)-7-[[3-(dimethylamino)phenyl]methylidene]-1-azabicyclo[3.2.1]octan-5-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(7E)-7-[[3-(dimethylamino)phenyl]methylidene]-1-azabicyclo[3.2.1]octan-5-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7E)-7-[[3-(dimethylamino)phenyl]methylidene]-1-azabicyclo[3.2.1]octan-5-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(7E)-7-[3-(dimethylamino)benzylidene]-1-azabicyclo[3.2.1]octan-5-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N2O2/c1-24(2)20-11-6-8-18(14-20)15-21-16-23(12-7-13-25(21)17-23)27-22(26)19-9-4-3-5-10-19/h3-6,8-11,14-15H,7,12-13,16-17H2,1-2H3/b21-15+

> <PUBCHEM_IUPAC_INCHIKEY>
APNATFWXWYKUQT-RCCKNPSSSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
362.199428076

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=CC(=C1)C=C2CC3(CCCN2C3)OC(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=CC(=C1)/C=C/2\CC3(CCCN2C3)OC(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.199428076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
15  20  8
15  21  8
16  18  8
17  19  8
18  22  8
19  22  8
20  23  8
21  24  8
23  25  8
24  25  8
5  6  3

$$$$