637578
  -OEChem-04292400422D

 37 39  0     1  0  0  0  0  0999 V2000
    4.9927   -0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -2.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    2.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    0.2438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2413    1.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3814   -0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6402    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615   -0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081    0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324   -0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0047    3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625   -0.5772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613    2.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1865   -0.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754   -0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2342    0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8352    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556   -1.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781   -1.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    1.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    0.9824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8569   -0.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5416    3.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.5953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678    2.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -3.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -1.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -3.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -2.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  6  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  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 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAAAAAADDzhmAYyCIMABACIAiDSCAACAAAkAAAIiAEICMgIJjKAtRiGMQAmwAGIqYeYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,5<I>S</I>)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?

> <PUBCHEM_IUPAC_INCHIKEY>
XQJMXPAEFMWDOZ-PBWFPOADSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
245.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
245.32

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.141578849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
4  19  5
5  20  6

$$$$
