68969808
  -OEChem-05112414102D

 52 55  0     0  0  0  0  0  0999 V2000
    9.8602    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5301    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7252    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0062   -1.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -0.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    3.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68969808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgBQAAABrAzBnwYz1vbIFACgAyZiZACCiCkhIqQJmKA+7LiNbqLE+duUNCpuwBvK6jew0LMOIkABAgACQABEgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]methyl]-1-phenyl-methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[2-(4-bromophenyl)-6,7-dimethoxy-4-quinazolinyl]methyl]-1-phenylmethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]methyl]-1-phenylmethanamine

> <PUBCHEM_IUPAC_NAME>
N-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]methyl]-1-phenylmethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]methyl]-1-phenyl-methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzyl-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22BrN3O2/c1-29-22-12-19-20(13-23(22)30-2)27-24(17-8-10-18(25)11-9-17)28-21(19)15-26-14-16-6-4-3-5-7-16/h3-13,26H,14-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGQNCLLZXUGMER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
463.08954

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
464.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)CNCC4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)CNCC4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
56.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.08954

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  14  8
11  15  8
14  16  8
15  16  8
17  19  8
17  20  8
18  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  27  8
25  28  8
26  28  8
5  13  8
5  8  8
6  10  8
6  13  8
7  10  8
7  11  8
7  8  8

$$$$