5147770
  -OEChem-05042413572D

 37 39  0     1  0  0  0  0  0999 V2000
    2.0000   -2.7576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324   -0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248   -2.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    2.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810    1.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9222    0.2438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5799    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3211   -0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478    0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7012   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5504    1.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -0.3707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1739    0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   -0.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   -0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    1.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334    0.9824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953   -1.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1178   -1.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    3.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    3.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -3.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -3.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -1.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5147770

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHwAAAAAADDzhmA4yCIMABACIAiDSCAACAAAkAAAIiAEICMgIJjKAtRiGMQAmwAGIqYeYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-fluorobenzoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate

> <PUBCHEM_IUPAC_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluorobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-fluoranylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-fluorobenzoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18FNO2/c1-17-12-6-7-13(17)9-14(8-12)19-15(18)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YXDFSLSXLYAAPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
263.13215698

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
263.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2CCC1CC(C2)OC(=O)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.13215698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  7  3
6  8  3

$$$$