68863376
  -OEChem-05142404132D

 60 63  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
    8.9942   -3.5000    0.0000 N   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
    6.3961    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.3961   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.0038   -0.5241    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    3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6048   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2063   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -4.4750    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
    6.9331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5502   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703   -3.4631    0.0000 H   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
    3.7773   -0.1546    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
    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
    1.3839   -0.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1 30  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 16  2  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
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 20 24  1  0  0  0  0
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 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68863376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgBQAAABrQzBnwYz1vfIFACgAyZiZACCiCkhIqQJmKA+7LiNbqLE+duUNCpu0BvK6jew0LMOIkABAgACQABEgAIEAASAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]methyl-[(1-methyl-4-piperidyl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29BrN4O2/c1-29-10-8-16(9-11-29)14-26-15-21-19-12-22(30-2)23(31-3)13-20(19)27-24(28-21)17-4-6-18(25)7-5-17/h4-7,12-13,16,26H,8-11,14-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
FMEUQPBSUZUWMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
484.14739

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
485.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)CNCC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)CNCC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.14739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

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

$$$$