10474095
  -OEChem-04262421092D

 57 59  0     1  0  0  0  0  0999 V2000
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 46  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  5  4  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  1  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  2  0  0  0  0
 18 45  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 25  1  0  0  0  0
 20 50  1  0  0  0  0
 21 26  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10474095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADTzhmAYywIMAAgCIAiVSUACCAAAhAgAIiAEIbIgKNiLA0ZGEcAhkxgHY2AeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-4-piperidyl]-N-phenyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methyl-4-piperidinyl]-N-phenylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3<I>R</I>,4<I>S</I>)-1-[(2<I>S</I>)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-<I>N</I>-phenylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3R,4S)-3-methyl-1-[(2S)-2-oxidanyl-2-phenyl-ethyl]piperidin-4-yl]-N-phenyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenyl-ethyl]-3-methyl-4-piperidyl]-N-phenyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3/t18-,21+,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FRPRNNRJTCONEC-BVYCBKJFSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
366.230728204

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N([C@H]1CCN(C[C@H]1C)C[C@H](C2=CC=CC=C2)O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.230728204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  1  6
13  17  8
13  18  8
15  20  8
15  21  8
17  22  8
18  23  8
20  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  27  8
5  4  5
6  10  5

$$$$