4679731
  -OEChem-05102413352D

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    4.6660   -2.7500    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
    2.8680    3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 N   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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    6.3981    1.2500    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
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    7.2641   -3.2500    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
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    3.7320    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8010   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4918    4.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 29  1  0  0  0  0
  2 23  1  0  0  0  0
  2 32  1  0  0  0  0
  3 24  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
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 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
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 31 55  1  0  0  0  0
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 32 58  1  0  0  0  0
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 34 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4679731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAAAAAADAzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-phenylquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylquinazoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N4O3/c1-32-23-12-8-7-11-22(23)30-13-15-31(16-14-30)27-20-17-24(33-2)25(34-3)18-21(20)28-26(29-27)19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LAKZIVWNOULFMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
456.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
456.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.21614077

> <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>
12  14  8
13  15  8
13  16  8
14  17  8
14  18  8
15  20  8
16  22  8
17  21  8
18  23  8
20  25  8
21  24  8
22  25  8
23  24  8
26  27  8
26  28  8
27  30  8
28  31  8
30  33  8
31  33  8
6  12  8
6  19  8
7  17  8
7  19  8

$$$$