110743
  -OEChem-09292123562D

 43 44  0     1  0  0  0  0  0999 V2000
   10.5667    4.1531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    4.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    3.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949    7.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    6.5062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9727    5.5403    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6304    5.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    5.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    6.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    4.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    5.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    8.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    4.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    7.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    4.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2244    5.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8254    6.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767    4.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656    4.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    6.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840    6.2789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    4.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    4.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    5.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5318    8.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    8.8918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    8.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209    3.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446    2.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813    2.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    0.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5667    4.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAAAAAADDzhmAYyCIMABACIAiDSCAACAAAgAAAIiAEIAMgIJDKAtRCGIAAmwAGIqIeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-2-propenoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacrylic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO2.ClH/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2;/h3-7,14-16H,1,8-11H2,2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
RALAARQREFCZJO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
307.1339066

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
307.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2CCC1CC(C2)OC(=O)C(=C)C3=CC=CC=C3.Cl

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.1339066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  7  3
6  8  3

$$$$
