69972565
  -OEChem-04262419072D

 61 64  0     0  0  0  0  0  0999 V2000
    2.0000   -5.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    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
    3.7320   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   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
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.7500    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
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    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
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    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
    6.3301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    8.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  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 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 50  1  0  0  0  0
  6 28  1  0  0  0  0
  6 31  2  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 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 24 27  2  0  0  0  0
 24 55  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69972565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHwAQAAAADAjBngw8wJPIEACoAzV3VACCgCA1AiAI2KE4ZNgIYPLAlZGUIQhglgDIyYcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4-(2-pyridyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[4-(2-fluorophenyl)-1-piperazinyl]butyl]-4-(2-pyridinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4-pyridin-2-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-4-pyridin-2-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[4-(2-fluorophenyl)piperazino]butyl]-4-(2-pyridyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29FN4O/c27-23-7-1-2-9-25(23)31-19-17-30(18-20-31)16-6-5-15-29-26(32)22-12-10-21(11-13-22)24-8-3-4-14-28-24/h1-4,7-14H,5-6,15-20H2,(H,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
NMSCTWRJWKRAKU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
432.23253972

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29FN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
48.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.23253972

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  16  8
13  17  8
16  18  8
17  19  8
18  20  8
19  20  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8
28  29  8
29  30  8
30  32  8
31  32  8
6  28  8
6  31  8

$$$$