45227873
  -OEChem-05122403132D

 57 59  0     1  0  0  0  0  0999 V2000
    2.3100    2.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -3.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.5179    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5420   -3.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.0180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9440    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -2.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -2.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -4.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    1.4103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881    2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    3.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    3.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -0.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -0.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -0.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    3.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    3.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    2.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    2.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -0.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    0.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900    4.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    6.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300    4.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    6.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051   -4.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -5.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -6.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281   -5.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 44  1  0  0  0  0
  2 26  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  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
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 45  1  0  0  0  0
 17 23  2  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 24  2  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  2  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45227873

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQCAAADgjhmAYywIPAAgCIAiVSUACCAAAhAgAIiAAIZIgIMCLAkZGEYAhmlADIyAeQ0PIPCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidyl]methyl]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidinyl]methyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(3-methylol-3-phenethyl-piperidino)methyl]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O2/c1-19(27)24-22-10-8-21(9-11-22)16-25-15-5-13-23(17-25,18-26)14-12-20-6-3-2-4-7-20/h2-4,6-11,26H,5,12-18H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
BCCBUFLSYSHVFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
366.230728204

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)CN2CCCC(C2)(CCC3=CC=CC=C3)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)CN2CCCC(C2)(CCC3=CC=CC=C3)CO

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.230728204

> <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>
14  16  8
14  17  8
15  18  8
15  19  8
16  22  8
17  23  8
18  20  8
19  21  8
20  24  8
21  24  8
22  25  8
23  25  8
5  8  3

$$$$