3661
  -OEChem-04192421112D

 44 46  0     1  0  0  0  0  0999 V2000
    5.2940    0.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864   -1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    3.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5426    2.0235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2838    1.0576    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9415    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3060    3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.9177    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0070   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119    2.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    0.4431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5355    1.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365    2.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878   -0.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2767    0.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043    2.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    1.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -0.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -0.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    1.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429    4.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    4.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690    3.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    0.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -2.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -3.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -3.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -4.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 41  1  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 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3661

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiDSCAACAAAgAAAIiAEIAIgIMDaAlRCGYAAn4AGIiAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenyl-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-phenylpropanoic 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) 3-hydroxy-2-phenylpropanoate

> <PUBCHEM_IUPAC_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-oxidanyl-2-phenyl-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-phenyl-propionic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RKUNBYITZUJHSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
289.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
289.4

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

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

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.16779360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  16  3
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  7  3
6  8  3

$$$$