6419888
  -OEChem-09292123562D

 47 48  0     1  0  0  0  0  0999 V2000
    3.7678    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9105   11.3756    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2940    7.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    6.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    6.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   10.3811    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2838    8.4325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5426    9.3984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6827    7.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    7.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    9.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337    8.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   10.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    6.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    6.4572    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4146    7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    4.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    3.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    4.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    7.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   10.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4878    7.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767    7.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    8.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    9.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569    7.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794    7.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043    9.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    9.1711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    8.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   11.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   11.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   10.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    7.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    7.4985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    7.6369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    5.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    5.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    3.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    3.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    2.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 43  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
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  6  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  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 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  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 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
6419888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAECAAADTzhmAYyCIMQBgCIAiDSCAACAAAgAAAoiAEIAIgIMDaAlRCGYAAn4AGIiAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,5S)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-phenylpropanoic acid [(1R,5S)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,5<I>S</I>)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
[(1R,5S)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,5S)-8-methyl-8-oxidanidyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-oxidanyl-2-phenyl-propanoate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-phenyl-propionic acid [(1R,5S)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23NO4.ClH/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13-,14+,15?,16?,18?;

> <PUBCHEM_IUPAC_INCHIKEY>
QTRBWTMEQQSFLO-ICPLZUBISA-N

> <PUBCHEM_EXACT_MASS>
341.1393859

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
341.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-].Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-].Cl

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.1393859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  17  3
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
7  24  5
8  25  6

$$$$
