4084526
  -OEChem-05032420172D

 44 47  0     0  0  0  0  0  0999 V2000
    6.3981   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    3.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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 11  1  0  0  0  0
  4 11  2  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  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 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  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>
4084526

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADAzBngY39vcIFACgAyZjZACCiCkxIqAJ2CA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2-methoxyphenyl)piperazino]quinazoline

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

> <PUBCHEM_IUPAC_INCHIKEY>
CLBFLRTUMYCASL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
320.16371127

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
320.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC=NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC=NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
41.5

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

$$$$