60160473
  -OEChem-04262407572D

 44 47  0     1  0  0  0  0  0999 V2000
    3.4631   -3.7426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    0.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    2.7600    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.1719    2.2512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    1.7941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5723    3.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1719    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    3.8346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.4597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    0.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    0.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.7199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    3.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    2.5327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5738    3.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029    0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    3.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -1.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -0.6653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    0.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -2.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -2.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAA8WIAABYAAAAABwAAAHwAAAAAADEzBmgw8iJMIFACoAjT3TACCgCA1AiAI2CE4bNgKJvLAtZmHMQhmwAHY6Ye4yCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7E)-7-(3-pyridylmethylene)-1-azabicyclo[3.2.1]octan-5-yl] 4-fluorobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-fluorobenzoic 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] 4-fluorobenzoate

> <PUBCHEM_IUPAC_NAME>
[(7E)-7-(pyridin-3-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] 4-fluorobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7E)-7-(pyridin-3-ylmethylidene)-1-azabicyclo[3.2.1]octan-5-yl] 4-fluoranylbenzoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19FN2O2/c21-17-6-4-16(5-7-17)19(24)25-20-8-2-10-23(14-20)18(12-20)11-15-3-1-9-22-13-15/h1,3-7,9,11,13H,2,8,10,12,14H2/b18-11+

> <PUBCHEM_IUPAC_INCHIKEY>
VCTZCXDRRUPKDF-WOJGMQOQSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
338.14305602

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19FN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2(CC(=CC3=CN=CC=C3)N(C1)C2)OC(=O)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2(C/C(=C\C3=CN=CC=C3)/N(C1)C2)OC(=O)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
42.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.14305602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
15  17  8
15  18  8
16  19  8
16  20  8
17  21  8
19  23  8
20  24  8
21  22  8
23  25  8
24  25  8
5  18  8
5  22  8
6  7  3

$$$$