9886801
  -OEChem-04252402142D

 47 50  0     1  0  0  0  0  0999 V2000
    2.0000   -0.4155    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    5.7588    0.9526    0.0000 C   0  0  2  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
    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
    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 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  1  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9886801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAABgAAAAABQAAAHgIAAAAADS7BmCQyDoMABACIAiDSCAACCAAgJQAIiAEOCogMJjqFsxqGOiCmwBGIqAeY2eOehAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenyl (2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
phenyl (2<I>S</I>,3<I>S</I>)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid phenyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22ClNO2/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14/h2-10,16,18-20H,11-13H2,1H3/t16?,18-,19?,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AAEKULYONKUBOZ-MLFFRYNPSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
355.1339066

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2CCC1C(C(C2)C3=CC=C(C=C3)Cl)C(=O)OC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2CCC1[C@H]([C@H](C2)C3=CC=C(C=C3)Cl)C(=O)OC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.1339066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  10  3
6  11  3
7  14  5
8  12  5

$$$$