68863377
  -OEChem-05251310172D

 60 63  0     0  0  0  0  0  0999 V2000
    2.0000    4.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    4.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361    0.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663    1.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203    2.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764    4.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540    4.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364    4.0218    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 16  1  0  0  0  0
  6 15  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 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  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 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  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
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  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>
68863377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAEAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgBAAAABrQzBnwYz9vcIFACgAyZiZACCiCkhIqQJmCA+7LiNLqLE+duENCpuwBvK6jew0BMOIkABAgACQABEgAIEAASAAAAAAAAAAA==

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

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

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

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

> <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/c1-28-11-9-16(10-12-28)15-29(2)24-19-13-21(30-3)22(31-4)14-20(19)26-23(27-24)17-5-7-18(25)8-6-17/h5-8,13-14,16H,9-12,15H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WBPGQYAMMFAONM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
484.147388

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29BrN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
485.41666

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)CN(C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)CN(C)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.147388

> <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>
15  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  15  8
6  20  8
7  18  8
7  20  8

$$$$