55860990
  -OEChem-05132415062D

 59 61  0     0  0  0  0  0  0999 V2000
    4.5981   -2.7500    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
    8.0622    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 N   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
    8.9282    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
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.2500    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
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2500    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
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -5.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 47  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  9  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 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  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 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55860990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADAzhmAYyxoPABACIAiVSUACCCAAlIgAIiIEObMgMZjbEtZuWOWjm9hHI6YeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-N-[4-(4-phenyl-1-piperazinyl)butyl]benzamide

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

> <PUBCHEM_IUPAC_NAME>
2-ethoxy-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxy-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-N-[4-(4-phenylpiperazino)butyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N3O2/c1-2-28-22-13-7-6-12-21(22)23(27)24-14-8-9-15-25-16-18-26(19-17-25)20-10-4-3-5-11-20/h3-7,10-13H,2,8-9,14-19H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
XGKXJLLRJAWTGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
381.24162724

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1C(=O)NCCCCN2CCN(CC2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1C(=O)NCCCCN2CCN(CC2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.24162724

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$