170832
  -OEChem-05112402072D

 40 42  0     1  0  0  0  0  0999 V2000
    6.5660   -2.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -2.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    2.2082    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8691    0.2597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1280    1.2256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6481   -0.6060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8191   -0.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0947    0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2681   -0.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5269    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830   -1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736   -0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -0.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    2.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -0.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.5345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0732   -0.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8620   -0.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1209    0.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218    1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283    3.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    3.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    2.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    0.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -1.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987    0.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6584   -2.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -3.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225   -3.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2205   -3.0526    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  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6  7  1  0  0  0  0
  6 13  1  1  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  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>
170832

> <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,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,2<I>S</I>,3<I>S</I>,5<I>S</I>)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-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-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OMBOXYLBBHNWHL-YJNKXOJESA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
259.157228913

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
259.34

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=CC=C3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.157228913

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
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  20  5
5  21  6
6  13  5
7  11  5

$$$$