55694940
  -OEChem-05092411212D

 60 63  0     1  0  0  0  0  0999 V2000
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 46  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  2  0  0  0  0
 15 48  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55694940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAAABUAAAHgAQAAAADCzBmAQyxoPABACIAiVSUACCCAAlIgAIiIEObMgMZjbEtZuWOWjm9hHI6YeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenoxy-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenoxy-N-[2-(4-phenyl-1-piperazinyl)propyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenoxy-<I>N</I>-[2-(4-phenylpiperazin-1-yl)propyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-phenoxy-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenoxy-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenoxy-N-[2-(4-phenylpiperazino)propyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29N3O2/c1-21(28-16-18-29(19-17-28)22-10-4-2-5-11-22)20-27-26(30)24-14-8-9-15-25(24)31-23-12-6-3-7-13-23/h2-15,21H,16-20H2,1H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LMMVRJKIRKLLRC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
415.22597718

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CNC(=O)C1=CC=CC=C1OC2=CC=CC=C2)N3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CNC(=O)C1=CC=CC=C1OC2=CC=CC=C2)N3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.22597718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  14  8
13  15  8
14  17  8
15  18  8
17  19  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
6  12  3

$$$$