299379
  -OEChem-04192419242D

 44 46  0     1  0  0  0  0  0999 V2000
    3.9318    2.8763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -0.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    0.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8284   -0.4697    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6944    0.0303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2052   -2.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640   -1.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263    0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243   -2.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   -1.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    0.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102   -3.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.9709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -3.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -3.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580   -2.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589   -1.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -1.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057   -2.1398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    1.4346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020   -1.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7587    0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    1.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    2.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385    2.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    2.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    0.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647    0.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0647    0.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    0.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
299379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAGAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABAAAAHgIQCAAADW7BmCQyAILAAgCAAiBCAAACAAAgBQAIisAICogKJiKBkxGEcAAk0AGYmAeQwPAOhAAAIAAAAASIAAbAADQgCAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dichlorophenyl)-3-(isopropylamino)bicyclo[2.2.2]octan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dichlorophenyl)-3-(propan-2-ylamino)-2-bicyclo[2.2.2]octanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dichlorophenyl)-3-(propan-2-ylamino)bicyclo[2.2.2]octan-2-ol

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dichlorophenyl)-3-(propan-2-ylamino)bicyclo[2.2.2]octan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dichlorophenyl)-3-(propan-2-ylamino)bicyclo[2.2.2]octan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dichlorophenyl)-3-(isopropylamino)bicyclo[2.2.2]octan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MQILJMOEUMZBHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
327.1156697

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23Cl2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
328.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC1C2CCC(C1(C3=CC(=C(C=C3)Cl)Cl)O)CC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC1C2CCC(C1(C3=CC(=C(C=C3)Cl)Cl)O)CC2

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.1156697

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  19  8
16  20  8
19  21  8
20  21  8
7  3  3
8  4  3

$$$$