69159273
  -OEChem-05042415542D

 43 46  0     1  0  0  0  0  0999 V2000
    8.9573   -3.8032    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -0.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.8416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.2277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4747   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -3.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1871   -3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0952   -3.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    0.0761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694   -0.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   -0.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513   -3.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6361   -1.9449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1776   -4.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.8069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  2  0  0  0  0
  5 22  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 22 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69159273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgBQAAABrCzBngY31vbIFACgAyRjZACCiCkxIqQJ2KA+7LiNbqLE+duUNCpu0BvK6jew0PMOIkABAgECQABEgAIEAgSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(7-bromo-1,2,3,4-tetrahydroquinolin-2-yl)-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(7-bromo-1,2,3,4-tetrahydroquinolin-2-yl)-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(7-bromo-1,2,3,4-tetrahydroquinolin-2-yl)-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_NAME>
4-(7-bromo-1,2,3,4-tetrahydroquinolin-2-yl)-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(7-bromanyl-1,2,3,4-tetrahydroquinolin-2-yl)-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(7-bromo-1,2,3,4-tetrahydroquinolin-2-yl)-6,7-dimethoxy-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18BrN3O2/c1-24-17-8-13-16(9-18(17)25-2)21-10-22-19(13)14-6-4-11-3-5-12(20)7-15(11)23-14/h3,5,7-10,14,23H,4,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DAYXTEMMDLSWMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
399.05824

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18BrN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)C3CCC4=C(N3)C=C(C=C4)Br)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)C3CCC4=C(N3)C=C(C=C4)Br)OC

> <PUBCHEM_CACTVS_TPSA>
56.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.05824

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  11  8
10  14  8
11  15  8
12  13  8
13  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  19  8
20  23  8
21  23  8
5  12  8
5  22  8
6  16  8
6  22  8
7  12  3

$$$$