68863342
  -OEChem-04182405572D

 51 54  0     0  0  0  0  0  0999 V2000
   10.7282    4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 33  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 18  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68863342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHgBQAAABrAzBnwY/9vbIFACgAzZnZACCiCkxIqQJ2KA+7LiNLuLE+duENCpu0BvK6jew0BMOIkABAgACQABEgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-N-[2-(2-pyridyl)ethyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-N-[2-(2-pyridinyl)ethyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-bromophenyl)-6,7-dimethoxy-<I>N</I>-(2-pyridin-2-ylethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-N-(2-pyridin-2-ylethyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-bromophenyl)-6,7-dimethoxy-N-(2-pyridin-2-ylethyl)quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21BrN4O2/c1-29-20-13-18-19(14-21(20)30-2)27-22(15-6-8-16(24)9-7-15)28-23(18)26-12-10-17-5-3-4-11-25-17/h3-9,11,13-14H,10,12H2,1-2H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WUPOZXUXJFOHFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
464.08479

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
465.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCCC4=CC=CC=N4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCCC4=CC=CC=N4)OC

> <PUBCHEM_CACTVS_TPSA>
69.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.08479

> <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>
11  15  8
13  16  8
15  17  8
16  17  8
18  20  8
19  21  8
19  22  8
20  25  8
21  23  8
22  24  8
23  26  8
24  26  8
25  28  8
27  28  8
5  14  8
5  9  8
6  11  8
6  14  8
7  18  8
7  27  8
8  11  8
8  13  8
8  9  8

$$$$