59213307
  -OEChem-04262413012D

 63 67  0     0  0  0  0  0  0999 V2000
    2.8680   -1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.2847    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
    4.6381    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.7741    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
    9.8622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
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 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
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 29 30  2  0  0  0  0
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 30 59  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 34  2  0  0  0  0
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 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59213307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNLqLE+duGPCruwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-(4-methyl-1-piperidyl)-2-(4-phenoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-(4-methyl-1-piperidinyl)-2-(4-phenoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-(4-methylpiperidin-1-yl)-2-(4-phenoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-(4-methylpiperidin-1-yl)-2-(4-phenoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-(4-methylpiperidin-1-yl)-2-(4-phenoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-(4-methylpiperidino)-2-(4-phenoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H29N3O3/c1-19-13-15-31(16-14-19)28-23-17-25(32-2)26(33-3)18-24(23)29-27(30-28)20-9-11-22(12-10-20)34-21-7-5-4-6-8-21/h4-12,17-19H,13-16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PVLJGKFWEBWXBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
455.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
455.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)OC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)OC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
13  14  8
14  15  8
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
5  13  8
5  17  8
6  15  8
6  17  8

$$$$