69872368
  -OEChem-05092420392D

 75 79  0     1  0  0  0  0  0999 V2000
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    5.4641    1.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0381   -2.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    6.8404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    0.7180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9214   -1.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700   -2.7918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    3.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122   -7.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.2526    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.4641    4.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9099   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8867   -4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   -4.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7238   -6.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3860    4.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6762    5.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4140    0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4520   -0.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    4.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3105   -2.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    3.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3534   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -3.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 59  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69872368

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAACx9AAAHgAQAAAADCzhngY39vfIFAC4ByZjdACiiCkxIqAJ2KA+7JiN7qLE+duWPCru1hvK6C+w0BMOKEABAgACQABQgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H35N7O4/c1-38-15-16-40-26-17-24-25(18-27(26)39-14-8-22-3-2-9-31-22)32-20-33-28(24)35-10-12-36(13-11-35)29(37)34-23-6-4-21(19-30)5-7-23/h4-7,17-18,20,22,31H,2-3,8-16H2,1H3,(H,34,37)

> <PUBCHEM_IUPAC_INCHIKEY>
KLUVRCWMDWBESR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
545.27505262

> <PUBCHEM_MOLECULAR_FORMULA>
C29H35N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
545.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)C#N)OCCC5CCCN5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)C#N)OCCC5CCCN5

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
545.27505262

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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  26  8
10  30  8
12  16  3
22  23  8
23  26  8
23  28  8
24  27  8
24  29  8
26  29  8
27  28  8
31  33  8
31  34  8
33  36  8
34  37  8
36  38  8
37  38  8
8  22  8
8  30  8

$$$$