657297
 OpenBabel05082101102D

 51 53  0  0  1  0  0  0  0  0999 V2000
   10.0248    1.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    1.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    3.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    9.1173    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0124    7.6173    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1464    9.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    3.7480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0124    8.6173    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6668    1.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4080    2.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0395    1.2074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3815    2.1471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3951    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9763    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    1.6342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0401    4.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0581    4.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    1.8236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7202    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880    3.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274    0.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936    2.7298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7797    0.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542    0.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3685    2.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    3.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    2.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235    4.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    5.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    4.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060    4.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245    4.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103    3.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378    0.8037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    0.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    1.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    3.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    4.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    4.3834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 48  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  1  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  6  0  0  0
 12  1  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  6  0  0  0
 13  1  1  0  0  0  0
 13 31  1  6  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  1  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  CHG  4   5  -1   6  -1   8   1   9   1
M  END
>  <PUBCHEM_COMPOUND_CID>
657297

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
472

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAEgAAAWAAAAA8WIAABgAAAAABAAAAHgAECAAADTzhmAYyCIMARgCJAiDSCQACAAAgAAAIiAEIAIgKMDaAlRCHYAAn4AGYiAfY6OyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <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;nitrate

>  <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;nitrate

>  <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;nitrate

>  <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;nitrate

>  <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;nitrate

>  <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;nitrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24NO4.NO3/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;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12?,13-,14-,15+,16-,17+;/m1./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
BSQIVYOSLFLSGE-OZVSTBQFSA-N

>  <PUBCHEM_EXACT_MASS>
380.158351

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24N2O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
380.4

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

>  <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.[N+](=O)([O-])[O-]

>  <PUBCHEM_CACTVS_TPSA>
122

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.158351

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
12  1  5
13  1  5
10  28  5
11  29  6
20  21  6
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$
