46760438
  -OEChem-04252411362D

 56 58  0     0  0  0  0  0  0999 V2000
    5.4641   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    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
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -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
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    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
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    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
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  2  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46760438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADAyhmAYyxoPABACIAiVSUACCCAAlIgAIiAEObMgMJjbEtZuGOWjm9hHI6YeYyKCOCAAAAAAIAAAQAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyloxy-N-[4-[3-(dimethylamino)-3-oxo-propyl]phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-phenylmethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-phenylmethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-phenylmethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[3-(dimethylamino)-3-oxidanylidene-propyl]phenyl]-2-phenylmethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzoxy-N-[4-[3-(dimethylamino)-3-keto-propyl]phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N2O3/c1-27(2)24(28)17-14-19-12-15-21(16-13-19)26-25(29)22-10-6-7-11-23(22)30-18-20-8-4-3-5-9-20/h3-13,15-16H,14,17-18H2,1-2H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
VHWUHRKAOBIEOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
402.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C25H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
402.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)CCC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)CCC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  14  8
11  13  8
11  14  8
15  17  8
15  21  8
17  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
7  10  8
7  9  8
9  13  8

$$$$