69287017
  -OEChem-04252404402D

 67 71  0     0  0  0  0  0  0999 V2000
    3.7320    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894   -2.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316   -7.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7671    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
    3.7320    6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408   -0.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061   -3.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945   -4.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547   -5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431   -6.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    5.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    5.8747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7880    7.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    6.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    7.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    7.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -0.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290   -0.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -0.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915   -0.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.3747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -1.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104   -2.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2664   -2.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6729   -1.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -3.4411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785   -3.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7540   -5.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5598   -5.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  2 29  1  0  0  0  0
  2 34  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  2  0  0  0  0
  6 30  1  0  0  0  0
  7 23  1  0  0  0  0
  7 30  2  0  0  0  0
  8 35  3  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 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
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 12 43  1  0  0  0  0
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 17 53  1  0  0  0  0
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 26 31  1  0  0  0  0
 26 59  1  0  0  0  0
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 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 33  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
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 34 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69287017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx9AAAHgAAAAAADAzhngY39vcIFACwByZjZACiiCkxIqAJ2CA+7JiP7qLE+duXPCruwBva6C+w0BMOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-[6-methoxy-7-[2-(1-piperidyl)ethoxy]quinazolin-4-yl]piperazin-1-yl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[6-methoxy-7-[2-(1-piperidinyl)ethoxy]-4-quinazolinyl]-1-piperazinyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-[6-methoxy-7-(2-piperidinoethoxy)quinazolin-4-yl]piperazino]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32N6O2/c1-34-25-17-23-24(18-26(25)35-16-15-31-9-3-2-4-10-31)29-20-30-27(23)33-13-11-32(12-14-33)22-7-5-21(19-28)6-8-22/h5-8,17-18,20H,2-4,9-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BLLRQZNCSBQKAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
472.25867428

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)C#N)OCCN5CCCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)C#N)OCCN5CCCCC5

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.25867428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
19  22  8
21  26  8
21  27  8
22  23  8
22  25  8
23  28  8
24  28  8
24  29  8
25  29  8
26  31  8
27  32  8
31  33  8
32  33  8
6  19  8
6  30  8
7  23  8
7  30  8

$$$$