59237289
  -OEChem-04272400002D

 49 52  0     0  0  0  0  0  0999 V2000
    8.1301   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  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 35  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59237289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMbuLE+duUNChs0BPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-methoxyphenyl)-N-methyl-2-piperazin-1-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methoxyphenyl)-N-methyl-2-(1-piperazinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methoxyphenyl)-<I>N</I>-methyl-2-piperazin-1-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-methoxyphenyl)-N-methyl-2-piperazin-1-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methoxyphenyl)-N-methyl-2-piperazin-1-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-methoxyphenyl)-methyl-(2-piperazinoquinazolin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O/c1-24(15-7-9-16(26-2)10-8-15)19-17-5-3-4-6-18(17)22-20(23-19)25-13-11-21-12-14-25/h3-10,21H,11-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KZSOOPOHWSHOGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
349.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)N4CCNCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)N4CCNCC4

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.19026037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
13  14  8
13  16  8
14  17  8
15  21  8
15  22  8
16  19  8
17  20  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
4  11  8
4  12  8
5  11  8
5  14  8

$$$$