1376782
  -OEChem-05221313562D

 56 58  0     0  0  0  0  0  0999 V2000
    6.3301    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  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 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1376782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAAAAAADAzhmAYyxoMABACAAiRCQACCCAAhIgAIiAAPbIgOZiLEsZuXOCjkwBHY6AeQ0PIO4AADAAAYEADAAAYAADAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-ethoxyphenyl)-4-[(4-methoxy-2,5-dimethyl-phenyl)methyl]piperazine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-ethoxyphenyl)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazine

> <PUBCHEM_IUPAC_NAME>
1-(2-ethoxyphenyl)-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-ethoxyphenyl)-4-[(4-methoxy-2,5-dimethyl-phenyl)methyl]piperazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-methoxy-2,5-dimethyl-benzyl)-4-o-phenetyl-piperazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N2O2/c1-5-26-21-9-7-6-8-20(21)24-12-10-23(11-13-24)16-19-14-18(3)22(25-4)15-17(19)2/h6-9,14-15H,5,10-13,16H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JIGLSWYFCRKKGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
354.230728

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4858

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1N2CCN(CC2)CC3=CC(=C(C=C3C)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1N2CCN(CC2)CC3=CC(=C(C=C3C)OC)C

> <PUBCHEM_CACTVS_TPSA>
24.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.230728

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  13  8
10  15  8
11  12  8
11  14  8
12  17  8
13  20  8
14  16  8
15  21  8
16  18  8
17  18  8
20  22  8
21  22  8

$$$$