5170668
  -OEChem-05191306422D

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    7.1962   -4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.9942    3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    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
    5.4641    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2241    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3860   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701    1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9880    4.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704    4.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  2 32  1  0  0  0  0
  3 26  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 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
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  7 17  1  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  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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 15 21  1  0  0  0  0
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 17 23  2  0  0  0  0
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 31 54  1  0  0  0  0
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 32 57  1  0  0  0  0
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 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5170668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgIAAAAADA7BnyYz9vcIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uUNCpuwBvK6Cew0BMOJEABAgICQABIgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-6,7-dimethoxy-2-phenylquinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenylquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]-6,7-dimethoxy-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(5-chloro-2-methyl-phenyl)piperazino]-6,7-dimethoxy-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27ClN4O2/c1-18-9-10-20(28)15-23(18)31-11-13-32(14-12-31)27-21-16-24(33-2)25(34-3)17-22(21)29-26(30-27)19-7-5-4-6-8-19/h4-10,15-17H,11-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WVAXMXKQPZAGCE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
474.182254

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
474.98188

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.182254

> <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  15  8
12  16  8
13  14  8
14  17  8
14  18  8
15  19  8
16  22  8
17  23  8
18  24  8
19  25  8
22  25  8
23  26  8
24  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  33  8
31  33  8
6  13  8
6  20  8
7  17  8
7  20  8

$$$$