44296390
  -OEChem-04252421012D

 36 37  0     1  0  0  0  0  0999 V2000
    2.8660   -2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    1.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  1  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  1  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44296390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAADSrBmCYyCILABACIAiDSCAACAAAgBQAIisEIAogIIDqBlxGEIAAm0AGIiAeYyOCOhAAAIAAAAAQIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2R)-2-piperidyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-(3,4-dichlorophenyl)-2-[(2R)-2-piperidinyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>R</I>)-2-(3,4-dichlorophenyl)-2-[(2<I>R</I>)-piperidin-2-yl]acetate

> <PUBCHEM_IUPAC_NAME>
methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2R)-piperidin-2-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2R)-piperidin-2-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-(3,4-dichlorophenyl)-2-[(2R)-2-piperidyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUKMAYKVHWKRKY-CHWSQXEVSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
301.0636342

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17Cl2NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
302.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(C1CCCCN1)C2=CC(=C(C=C2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@@H]([C@H]1CCCCN1)C2=CC(=C(C=C2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.0636342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
6  20  5
8  13  5

$$$$