52108965
  -OEChem-05201312222D

 58 61  0     0  0  0  0  0  0999 V2000
    4.5981    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    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
    6.3301    1.2500    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
    3.7320    1.7500    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   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    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   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 C   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
    2.0000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.2500    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
   10.7282   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2292    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
    3.9875    0.3577    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
    5.8626    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 18 26  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 25  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 23 28  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52108965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADAzBngYz9vcIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N5O/c1-4-26(5-2)22-18-10-6-7-11-19(18)24-23(25-22)28-16-14-27(15-17-28)20-12-8-9-13-21(20)29-3/h6-13H,4-5,14-17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MHWQBSAWDDJPRW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
391.237211

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
391.50926

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.237211

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
11  14  8
11  16  8
13  15  8
14  20  8
15  17  8
15  22  8
16  21  8
17  23  8
20  24  8
21  24  8
22  27  8
23  28  8
27  28  8
4  12  8
4  13  8
6  12  8
6  17  8

$$$$