68783615
  -OEChem-05102400382D

 84 88  0     0  0  0  0  0  0999 V2000
    6.3981   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5942    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68783615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
765

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx9AAAHgAQAAAADDzhngYz9vfIFACgAyZiZACCiCkhIqAJmKA+7JiPLqLE+duHPCru0Bva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-amine

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
HUMNRYOFDMYOBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
565.32641949

> <PUBCHEM_MOLECULAR_FORMULA>
C31H43N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
565.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOCC5)OC)OC)OC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOCC5)OC)OC)OC(C)C

> <PUBCHEM_CACTVS_TPSA>
90.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
565.32641949

> <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>
-1

> <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

$$$$