56593282
  -OEChem-06191323542D

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    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1244    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2554    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3041    1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1220    4.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044    4.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  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 32  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
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  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 31 61  1  0  0  0  0
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 32 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isobutyl-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-(2-methylpropyl)quinazoline

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32N4O3/c1-17(2)14-24-26-19-16-23(32-5)22(31-4)15-18(19)25(27-24)29-12-10-28(11-13-29)20-8-6-7-9-21(20)30-3/h6-9,15-17H,10-14H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
JMACYYSITUBWPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
436.247441

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
436.54658

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.247441

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
12  14  8
13  19  8
13  20  8
14  16  8
14  21  8
16  22  8
19  24  8
20  28  8
21  23  8
22  25  8
23  25  8
24  29  8
28  29  8
6  12  8
6  15  8
7  15  8
7  16  8

$$$$