56460561
  -OEChem-06191322532D

 53 56  0     0  0  0  0  0  0999 V2000
    2.0000    0.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9405    1.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3181    2.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7005    1.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5002   -1.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304   -0.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8844   -0.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  5 11  1  0  0  0  0
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  9 32  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 11 35  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56460561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7BniYz9vdIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uUNCpuwBvK6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-6,7-dimethoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME>
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[4-(4-chlorobenzyl)piperazino]-6,7-dimethoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24ClN5O2/c1-28-18-11-16-17(12-19(18)29-2)24-21(25-20(16)23)27-9-7-26(8-10-27)13-14-3-5-15(22)6-4-14/h3-6,11-12H,7-10,13H2,1-2H3,(H2,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
TZKKBEDWSNSXCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
413.161853

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.90056

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)Cl)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)Cl)N)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.161853

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  18  8
16  19  8
16  21  8
17  23  8
18  24  8
19  20  8
19  22  8
21  25  8
22  26  8
23  27  8
24  27  8
25  26  8
6  14  8
6  16  8
7  14  8
7  20  8

$$$$