122553
  -OEChem-04162403512D

 56 58  0     1  0  0  0  0  0999 V2000
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   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    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   -0.5000    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
    4.5981   -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
    3.7320   -2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.3923    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
    3.9875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8800    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
    5.1350   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 45  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  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
 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 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  2  0  0  0  0
 17 44  1  0  0  0  0
 18 24  1  0  0  0  0
 18 46  1  0  0  0  0
 19 25  2  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 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADBThmAYyAIMABgCAAiBCAAACAAAgAAAIiAAICIgKdiKAsRmVcAAmwAGYuAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(2-methoxy-2-phenyl-ethyl)piperazin-1-yl]-1-phenyl-propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(2-methoxy-2-phenylethyl)-1-piperazinyl]-1-phenyl-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-1-ol

> <PUBCHEM_IUPAC_NAME>
3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(2-methoxy-2-phenyl-ethyl)piperazin-1-yl]-1-phenyl-propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(2-methoxy-2-phenyl-ethyl)piperazino]-1-phenyl-propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QSRHLIUOSXVKTG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
354.230728204

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
354.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(CN1CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(CN1CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
35.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.230728204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  10  3
14  16  8
14  17  8
15  18  8
15  19  8
16  21  8
17  22  8
18  24  8
19  25  8
13  2  3
21  23  8
22  23  8
24  26  8
25  26  8

$$$$