3245746
  -OEChem-05142401012D

 65 67  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
    7.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7500    0.0000 O   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
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 N   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
    5.4641   -0.2500    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    0.2500    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    0.2500    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
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    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
    4.5981   -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
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7500    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
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    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
    9.7942    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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
    9.7942    7.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -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
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.8577    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
    3.1951   -2.9400    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
    5.1350   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    5.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    6.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -7.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    7.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    7.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 24  1  0  0  0  0
  3 31  1  0  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 46  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  2  0  0  0  0
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 30 33  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3245746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAACAzhkAYyxoPABACIACVSUACCCAAhIgAIiACObIgMZyLEsbuWOCjn1B3I6AewcA8AAEAACgAAAAAAgAAUAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-(3,5-dimethoxyanilino)-2-oxo-ethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-1-piperazinyl]-N-(4-ethoxyphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]piperazin-1-yl]-<I>N</I>-(4-ethoxyphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-[(3,5-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-(3,5-dimethoxyanilino)-2-keto-ethyl]piperazino]-N-p-phenetyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32N4O5/c1-4-33-20-7-5-18(6-8-20)25-23(29)16-27-9-11-28(12-10-27)17-24(30)26-19-13-21(31-2)15-22(14-19)32-3/h5-8,13-15H,4,9-12,16-17H2,1-3H3,(H,25,29)(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
NCJICBACMDWGLU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
456.23727013

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC(=CC(=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC(=O)CN2CCN(CC2)CC(=O)NC3=CC(=CC(=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.23727013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
18  20  8
18  21  8
19  22  8
19  23  8
20  25  8
21  24  8
22  26  8
23  27  8
24  28  8
25  28  8
26  29  8
27  29  8

$$$$