68783086
  -OEChem-05201310322D

 84 88  0     0  0  0  0  0  0999 V2000
    8.0622   -7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -4.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -2.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -4.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884   -1.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1951    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -5.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    5.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    6.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7682   -4.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -3.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523   -3.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2084   -1.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5861   -0.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -1.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    7.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 28  1  0  0  0  0
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  9 19  2  0  0  0  0
 10 18  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68783086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx9AAAHgAQAAAADCzhngYz9vfIFACgAyZiZACCiCkhIqAJmKA+7JiPLqLE+duHPCru0Bva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[(3-butoxy-4-methoxy-phenyl)methyl]-4-piperidyl]-6,7-dimethoxy-4-morpholino-quinazolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[(3-butoxy-4-methoxyphenyl)methyl]-4-piperidinyl]-6,7-dimethoxy-4-(4-morpholinyl)-2-quinazolinamine

> <PUBCHEM_IUPAC_NAME>
N-[1-[(3-butoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[(3-butoxy-4-methoxy-phenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-yl-quinazolin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(3-butoxy-4-methoxy-benzyl)-4-piperidyl]-(6,7-dimethoxy-4-morpholino-quinazolin-2-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H43N5O5/c1-5-6-15-41-29-18-22(7-8-26(29)37-2)21-35-11-9-23(10-12-35)32-31-33-25-20-28(39-4)27(38-3)19-24(25)30(34-31)36-13-16-40-17-14-36/h7-8,18-20,23H,5-6,9-17,21H2,1-4H3,(H,32,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
AAQBNOMKSNTJEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
565.32642

> <PUBCHEM_MOLECULAR_FORMULA>
C31H43N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
565.70362

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOCC5)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOCC5)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
90.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
565.32642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  18  8
10  25  8
17  20  8
17  21  8
19  22  8
20  26  8
21  29  8
22  25  8
22  31  8
25  32  8
26  30  8
29  30  8
31  33  8
32  34  8
33  34  8
9  18  8
9  19  8

$$$$