10109793
  -OEChem-05042419372D

 50 53  0     1  0  0  0  0  0999 V2000
    7.5057   -1.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3310    3.2076    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8088    1.2591    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0676    2.2250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5878    0.3934    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7588    0.9526    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0344    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666    1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397   -0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406   -2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235   -2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925   -2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584   -3.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274   -3.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916    0.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4370    2.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    0.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    0.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017    0.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    2.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3680    4.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    4.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    3.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    1.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -0.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -2.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -2.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058   -3.8348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -3.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320   -4.6932    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 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10109793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAABgAAAAABQAAAHgAAAAAADSzBmAQyDoMABACIAiDSCAACCAAgIAAIiAEOCIgMJjqEsRqGOiCmwBGIqAeY2eOewAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenyl 8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid phenyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
phenyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
phenyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenyl 8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid phenyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25NO2/c1-15-8-10-16(11-9-15)19-14-17-12-13-20(23(17)2)21(19)22(24)25-18-6-4-3-5-7-18/h3-11,17,19-21H,12-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HIQHQNWJRSNELD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
335.188529040

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2CC3CCC(C2C(=O)OC4=CC=CC=C4)N3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2CC3CCC(C2C(=O)OC4=CC=CC=C4)N3C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.188529040

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  9  3
5  10  3
6  13  3
7  11  3

$$$$