70019110
  -OEChem-05062417502D

 63 67  0     0  0  0  0  0  0999 V2000
    3.7205    2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -0.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -2.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    1.2363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506    2.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -7.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    6.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    7.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    4.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506    0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    3.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -3.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846    2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -4.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -4.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -6.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    5.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    5.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    5.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    5.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    6.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    7.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    7.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    6.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    7.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    7.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.1811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -0.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7272   -0.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287   -0.1811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -1.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -2.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3287   -2.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7272   -1.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    4.3738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    3.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    4.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536   -3.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476   -3.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    0.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    3.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    0.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536   -5.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476   -5.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536    2.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 18  2  0  0  0  0
  5 31  1  0  0  0  0
  6 22  1  0  0  0  0
  6 31  2  0  0  0  0
  7 33  3  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 56  1  0  0  0  0
 25 30  2  0  0  0  0
 25 57  1  0  0  0  0
 26 28  2  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 32  2  0  0  0  0
 29 61  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70019110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx9AAAHgAAAAAADAzhngY19vcIFACwByZjZACiiCkxIqAJ2CA+bJiO7qLE+duXPCjuwBvY6C+Q0AMOKAAAAgACAABQAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[7-[2-(1-piperidyl)ethoxy]quinazolin-4-yl]piperazin-1-yl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[7-[2-(1-piperidinyl)ethoxy]-4-quinazolinyl]-1-piperazinyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[4-[7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[7-(2-piperidinoethoxy)quinazolin-4-yl]piperazino]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30N6O/c27-19-21-4-6-22(7-5-21)31-12-14-32(15-13-31)26-24-9-8-23(18-25(24)28-20-29-26)33-17-16-30-10-2-1-3-11-30/h4-9,18,20H,1-3,10-17H2

> <PUBCHEM_IUPAC_INCHIKEY>
VOSBROFZQZCXFG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
442.24810960

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
442.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CCOC2=CC3=C(C=C2)C(=NC=N3)N4CCN(CC4)C5=CC=C(C=C5)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)CCOC2=CC3=C(C=C2)C(=NC=N3)N4CCN(CC4)C5=CC=C(C=C5)C#N

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.24810960

> <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  21  8
20  24  8
20  25  8
21  22  8
21  26  8
22  27  8
23  27  8
23  28  8
24  29  8
25  30  8
26  28  8
29  32  8
30  32  8
5  18  8
5  31  8
6  22  8
6  31  8

$$$$