69872771
  -OEChem-04192417382D

 78 82  0     1  0  0  0  0  0999 V2000
    6.3301    2.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9041   -2.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8106    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7875   -0.7624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6361   -2.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    4.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783   -7.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7720    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9388    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6592   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759   -1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6245   -3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7528   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4847   -3.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4731   -4.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    7.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5898   -6.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    4.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1766   -1.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0252   -3.4785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69872771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
855

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx9AAAHgAQAAAADCzhngY39vfIFAC4ByZjdACiiCkxIqAJ2KA+7JiN7qLE+duWPCru1hvK6C+w0DMOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-[2-(2-piperidyl)ethoxy]quinazolin-4-yl]piperazine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-[2-(2-piperidinyl)ethoxy]-4-quinazolinyl]-1-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-(2-piperidin-2-ylethoxy)quinazolin-4-yl]piperazine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-cyanophenyl)-4-[7-(2-methoxyethoxy)-6-[2-(2-piperidyl)ethoxy]quinazolin-4-yl]piperazine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H37N7O4/c1-39-16-17-41-28-19-26-25(18-27(28)40-15-9-23-4-2-3-10-32-23)29(34-21-33-26)36-11-13-37(14-12-36)30(38)35-24-7-5-22(20-31)6-8-24/h5-8,18-19,21,23,32H,2-4,9-17H2,1H3,(H,35,38)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDMRYVCCQXVOKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
559.29070269

> <PUBCHEM_MOLECULAR_FORMULA>
C30H37N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
559.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=C(C=C2C(=C1)N=CN=C2N3CCN(CC3)C(=O)NC4=CC=C(C=C4)C#N)OCCC5CCCCN5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=C(C=C2C(=C1)N=CN=C2N3CCN(CC3)C(=O)NC4=CC=C(C=C4)C#N)OCCC5CCCCN5

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
559.29070269

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  28  8
10  31  8
12  17  3
23  24  8
24  26  8
24  28  8
25  26  8
25  29  8
28  30  8
29  30  8
32  34  8
32  35  8
34  37  8
35  38  8
37  39  8
38  39  8
8  23  8
8  31  8

$$$$