16189509
  -OEChem-05142407312D

 53 55  0     1  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  3  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
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    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
    6.8671   -1.7500    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
    6.8671    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    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
    7.7331   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  1  0  0  0  0
  2 53  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16189509

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
373

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADCzhmAYwBoMAAgCAAiBCAACCAAAgIAAIiAAODIgIdiKCkROUcAhmwBGImAewwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)-1-piperazinyl]methyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenol

> <PUBCHEM_IUPAC_NAME>
2-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[3-(2-hydroxyethyl)-4-phenethyl-piperazino]methyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N2O2/c24-15-11-20-17-22(16-19-8-4-5-9-21(19)25)13-14-23(20)12-10-18-6-2-1-3-7-18/h1-9,20,24-25H,10-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
NAEHUUGKOQIUMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
340.215078140

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C(CN1CC2=CC=CC=C2O)CCO)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C(CN1CC2=CC=CC=C2O)CCO)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
46.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.215078140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  20  8
17  21  8
18  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  25  8
5  9  3

$$$$