10333222
  -OEChem-05142413412D

 36 37  0     1  0  0  0  0  0999 V2000
    5.4641    3.5000    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    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    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   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    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   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  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    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   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
    4.5981   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  1  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  6 20  1  0  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  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 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10333222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIAAAAADQLBmCYyCIMABACIAiDSCAACAAAgBQAIiAEIAogIIDqBkxCEIAAmgACIiAeY2eKOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3R,4S)-4-(4-chlorophenyl)-1-methyl-piperidine-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S)-4-(4-chlorophenyl)-1-methyl-3-piperidinecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (3<I>R</I>,4<I>S</I>)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (3R,4S)-4-(4-chlorophenyl)-1-methyl-piperidine-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S)-4-(4-chlorophenyl)-1-methyl-nipecotic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GDFVYUDIAQQDTA-OLZOCXBDSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
267.1026065

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
267.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(C(C1)C(=O)OC)C2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@@H]([C@H](C1)C(=O)OC)C2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.1026065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  13  8
10  14  8
13  15  8
14  16  8
15  17  8
16  17  8
5  10  5
6  11  6

$$$$