44462219
  -OEChem-10101305022D

 40 42  0     1  0  0  0  0  0999 V2000
    4.1674    1.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690    1.9595    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3056    0.9768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0468    0.0109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7026    0.1690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -0.8255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5116   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1375    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8787   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    0.3575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268   -0.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238   -0.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -1.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9724   -1.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    0.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3496    0.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -1.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700   -0.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    3.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    3.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.5155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    2.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    2.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  6  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  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 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44462219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgAAAAAADSjBmAYyCIMABACIAiDSCAACAAAgAAAIiAEIAIgIIDqAkRCEIAAmgACIiAeY2eOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,3S,4S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S,4S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl (1R,3S,4S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,3S,4S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S,4S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13-,14?,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMBOXYLBBHNWHL-VOFREWHGSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
259.157229

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
259.34344

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCC1C(C(C2)C3=CC=CC=C3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@@H]2CCC1[C@H]([C@H](C2)C3=CC=CC=C3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.157229

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
4  9  3
5  21  5
6  13  6
7  11  6

$$$$