5459110
 OpenBabel05082101102D

 48 50  0  0  1  0  0  0  0  0999 V2000
    4.7264    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   10.0248    4.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    4.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    5.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    3.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    6.6079    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6668    4.6594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4080    5.6253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0395    4.0674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3815    5.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3951    3.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763    5.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    4.4941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0401    7.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    4.6835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7202    3.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    5.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    6.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    5.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    7.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    3.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880    6.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274    3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936    5.5897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    3.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542    3.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685    5.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    6.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891    3.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235    7.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    8.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    7.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060    7.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245    7.2668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103    6.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    4.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    3.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    3.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    4.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    6.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    2.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    7.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    7.2432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  6  0  0  0
 10  2  1  0  0  0  0
 10 28  1  6  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  1  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
5459110

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
454

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAEAAAAAAAAAAAEgAAAWAAAAA8WIAABgAAAAABAAAAHgAACAAADTzhmAYyCIMABgCIAiDSCAACAAAgAAAIiAEIAIgKMDaAlRCHYAAn4AGYiAfY6OyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>R</I>,4<I>S</I>,5<I>S</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;bromide

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24NO4.BrH/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;1H/q+1;/p-1/t12?,13-,14-,15+,16-,17+;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CXYRUNPLKGGUJF-OZVSTBQFSA-M

>  <PUBCHEM_EXACT_MASS>
397.08887

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24BrNO4

>  <PUBCHEM_MOLECULAR_WEIGHT>
398.3

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

>  <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.[Br-]

>  <PUBCHEM_CACTVS_TPSA>
59.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.08887

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
17  18  6
19  20  8
19  21  8
10  2  5
9  2  5
20  22  8
21  23  8
22  24  8
23  24  8
7  25  5
8  26  6

$$$$
