3234633
  -OEChem-05122417312D

 44 47  0     0  0  0  0  0  0999 V2000
    8.9962    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  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 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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3234633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBnwYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMbqLE+duUNChs0BPI6CewwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-methoxyphenyl)-4-piperazin-1-yl-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methoxyphenyl)-4-(1-piperazinyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methoxyphenyl)-4-piperazin-1-ylquinazoline

> <PUBCHEM_IUPAC_NAME>
2-(3-methoxyphenyl)-4-piperazin-1-ylquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxyphenyl)-4-piperazin-1-yl-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-methoxyphenyl)-4-piperazino-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N4O/c1-24-15-6-4-5-14(13-15)18-21-17-8-3-2-7-16(17)19(22-18)23-11-9-20-10-12-23/h2-8,13,20H,9-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CKXCKYOFERQQHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
320.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)N4CCNCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=N2)N4CCNCC4

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.16371127

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
11  12  8
11  14  8
12  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
4  10  8
4  13  8
5  12  8
5  13  8

$$$$