68861908
  -OEChem-05142403522D

 55 58  0     1  0  0  0  0  0999 V2000
   10.7282    3.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 14  2  0  0  0  0
  5 18  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  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 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68861908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgBQAAABrSzBnwYz1vZIFACgAyZiZACCiCkhIqQJmKA27LiNbqLE+duUNCpu0BvK6jew0PMOIkABAgACQABEgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-cyclohexyl-methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
[2-(4-bromophenyl)-6,7-dimethoxy-4-quinazolinyl]-cyclohexylmethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]-cyclohexylmethanamine

> <PUBCHEM_IUPAC_NAME>
[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]-cyclohexylmethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-cyclohexyl-methanamine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26BrN3O2/c1-28-19-12-17-18(13-20(19)29-2)26-23(15-8-10-16(24)11-9-15)27-22(17)21(25)14-6-4-3-5-7-14/h8-14,21H,3-7,25H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FNKLCUORZYYHPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
455.12084

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
456.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)C(C4CCCCC4)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)C(C4CCCCC4)N)OC

> <PUBCHEM_CACTVS_TPSA>
70.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.12084

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  15  8
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  28  8
26  28  8
12  4  3
5  14  8
5  18  8
6  16  8
6  18  8

$$$$