46882969
  -OEChem-04262401342D

 55 57  0     1  0  0  0  0  0999 V2000
   10.1962   -3.7990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -0.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.2010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1340    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    1.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    2.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985   -1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    1.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    3.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    4.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -1.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   -3.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -4.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46882969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIQAAAADgrBGCQzwIPAAACIAiRCUACCAAAhBwAIiAAIZoiIICLBk5GEIAholgLIyCcQgMAPgABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-1-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28ClN3O/c1-25(2)16-14-22(18-7-4-3-5-8-18)13-6-15-26(17-22)21(27)24-20-11-9-19(23)10-12-20/h3-5,7-12H,6,13-17H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
SQMRZYILEJFWLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
385.1920902

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
385.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1(CCCN(C1)C(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1(CCCN(C1)C(=O)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
35.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.1920902

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  8
15  18  8
17  21  8
18  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  9  3

$$$$