134688123
  -OEChem-09292123562D

 46 48  0     1  0  0  0  0  0999 V2000
    5.7712    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.5424    4.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697    4.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    6.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7555    3.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    6.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622    6.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571    4.3262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8992    5.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1844    4.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9256    5.8841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9128    4.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    5.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622    7.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626    5.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    4.9423    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2378    5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    5.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    3.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451    3.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112    5.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    4.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    6.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973    3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    3.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    5.8088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    6.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0067    4.1464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    8.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4722    8.2697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    6.5259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555    5.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171    3.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841    5.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    3.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    6.7660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4193    5.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    2.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 46  1  0  0  0  0
  8  2  1  1  0  0  0
  9  2  1  1  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  1  0  0  0
 11 13  1  0  0  0  0
 11 28  1  6  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  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
 18 37  1  0  0  0  0
 18 38  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 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134688123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAEAAAAAAAAAAAEgAAAWAAAAA8WIAABgAAAAABAAAAHgAACAAADHzhmAYyCIMABgCIAiDSCAICAAAgAAAIiAFICIgLNjaAlRCHcAAn4AGbmAfY6OyOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2,3-dihydroxy-2-phenyl-propanoate;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxy-2-phenylpropanoic acid [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] ester;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>R</I>,4<I>S</I>,5<I>S</I>)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0<SUP>2,4</SUP>]nonan-7-yl] 2,3-dihydroxy-2-phenylpropanoate;hydrobromide

> <PUBCHEM_IUPAC_NAME>
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2,3-dihydroxy-2-phenylpropanoate;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2,3-bis(oxidanyl)-2-phenyl-propanoate;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dihydroxy-2-phenyl-propionic acid [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] ester;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO5.BrH/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10;/h2-6,11-15,19,21H,7-9H2,1H3;1H/t11?,12-,13+,14-,15+,17?;

> <PUBCHEM_IUPAC_INCHIKEY>
GJPDCORRBGIJOP-BVNVJSNWSA-N

> <PUBCHEM_EXACT_MASS>
399.06814

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22BrNO5

> <PUBCHEM_MOLECULAR_WEIGHT>
400.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)(C4=CC=CC=C4)O.Br

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.06814

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  27  5
11  28  6
19  20  8
19  21  8
8  2  5
9  2  5
20  22  8
21  23  8
22  24  8
23  24  8
17  5  3

$$$$
