22330519
  -OEChem-04162415212D

 58 62  0     0  0  0  0  0  0999 V2000
    4.6660   -5.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7500    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
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7708    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    4.2500    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
    7.2641    4.7500    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
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  2 32  1  0  0  0  0
  3 31  1  0  0  0  0
  3 33  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 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  2  0  0  0  0
 16 43  1  0  0  0  0
 17 22  2  0  0  0  0
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 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
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 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
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 23 28  1  0  0  0  0
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 24 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
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 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22330519

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgIAAAAADA7BnyYz9vcIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uUNCpswBPK6Cew0BIOIABBAAACQABAAIIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(4-chlorophenyl)-1-piperazinyl]-2-(3,4-dimethoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(4-chlorophenyl)piperazino]-2-(3,4-dimethoxyphenyl)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25ClN4O2/c1-32-23-12-7-18(17-24(23)33-2)25-28-22-6-4-3-5-21(22)26(29-25)31-15-13-30(14-16-31)20-10-8-19(27)9-11-20/h3-12,17H,13-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KVVWROBXQRZOMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
460.1666037

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
461.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N4CCN(CC4)C5=CC=C(C=C5)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3C(=N2)N4CCN(CC4)C5=CC=C(C=C5)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.1666037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  19  8
15  20  8
16  21  8
17  22  8
19  24  8
20  25  8
21  25  8
22  26  8
23  27  8
23  28  8
24  26  8
27  29  8
28  30  8
29  31  8
30  31  8
6  12  8
6  18  8
7  17  8
7  18  8

$$$$