52997364
  -OEChem-04182405142D

 43 44  0     0  0  0  0  0  0999 V2000
    8.5909    4.2635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    6.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    6.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    7.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    1.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593    7.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858    6.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    8.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278    5.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    8.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    6.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    6.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    7.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    8.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    9.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    5.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    5.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    8.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798    7.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    4.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    4.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    7.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5794    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0094    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5909    4.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2  4  1  0  0  0  0
  2 34  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52997364

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAABAAAAHAAECAAADQjBGAQywIMQAACgAyRiQACCAAAhAgAIiAA4ZJgIICLAkZGEIAhggADIyAcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-[[4-(dimethylamino)phenyl]methylene]quinuclidin-3-one oxime;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one oxime;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>N</I><I>Z</I>)-<I>N</I>-[(2<I>Z</I>)-2-[[4-(dimethylamino)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(NZ)-N-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(NZ)-N-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-[4-(dimethylamino)benzylidene]quinuclidin-3-one oxime;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O.ClH/c1-18(2)14-5-3-12(4-6-14)11-15-16(17-20)13-7-9-19(15)10-8-13;/h3-6,11,13,20H,7-10H2,1-2H3;1H/b15-11-,17-16-;

> <PUBCHEM_IUPAC_INCHIKEY>
ZUZUCJMVKCPEEI-INFQSNGBSA-N

> <PUBCHEM_EXACT_MASS>
307.1451400

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
307.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C=C2C(=NO)C3CCN2CC3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)/C=C\2/C(=N\O)/C3CCN2CC3.Cl

> <PUBCHEM_CACTVS_TPSA>
39.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.1451400

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$