53245615
  -OEChem-05092423432D

 65 69  0     0  0  0  0  0  0999 V2000
    4.6660   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9215   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.1200    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
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 25  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 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  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 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
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 15 21  2  0  0  0  0
 16 20  2  0  0  0  0
 17 24  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
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 29 55  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53245615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAAAAAADAzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0JMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H30N4O3/c1-33-24-12-8-7-11-23(24)31-13-15-32(16-14-31)28-21-18-25(34-2)26(35-3)19-22(21)29-27(30-28)17-20-9-5-4-6-10-20/h4-12,18-19H,13-17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
TWKQXPMKDQQWCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
470.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C28H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
470.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  17  8
14  16  8
14  19  8
15  21  8
16  20  8
17  24  8
19  23  8
20  25  8
21  26  8
23  25  8
24  26  8
27  29  8
27  30  8
29  32  8
30  33  8
32  35  8
33  35  8
6  12  8
6  18  8
7  16  8
7  18  8

$$$$