71183
 OpenBabel05082101102D

 47 50  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210    0.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2705   -1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802    1.3767    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3580   -0.5718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6168    0.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9853   -1.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6433   -0.2241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6297   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4068   -0.7371    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9847    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3046   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7188   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4941    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4259    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2012    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1671    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -1.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    1.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -1.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -1.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   -1.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    0.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    0.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217   -0.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    2.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0495    2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    2.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    2.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    2.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145    1.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074   -0.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870   -1.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506   -2.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793   -0.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952    1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4310   -2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0248    0.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0407    2.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6055    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  1  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  6  0  0  0
  8  1  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  6  0  0  0
  9  1  1  0  0  0  0
  9 27  1  6  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  CHG  1   5   1
M  END
>  <PUBCHEM_COMPOUND_CID>
71183

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
454

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAEgAAAWAAAAA8WIAABgAAAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiDSCAACAAAgAAAIiAEIAIgKMDaAlRCHYAAn4AGYiAfY6OyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenyl-propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-hydroxy-2-phenylpropanoic acid [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,4<I>R</I>,5<I>R</I>)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0<SUP>2,4</SUP>]nonan-7-yl] (2<I>S</I>)-3-hydroxy-2-phenylpropanoate

>  <PUBCHEM_IUPAC_NAME>
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-oxidanyl-2-phenyl-propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-hydroxy-2-phenyl-propionic acid [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LZCOQTDXKCNBEE-XJMZPCNVSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
318.170533

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24NO4+

>  <PUBCHEM_MOLECULAR_WEIGHT>
318.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C

>  <PUBCHEM_CACTVS_TPSA>
59.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.170533

>  <PUBCHEM_TOTAL_CHARGE>
1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
8  1  5
9  1  5
16  17  5
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
6  24  5
7  25  6

$$$$
