69016702
  -OEChem-04232421212D

 45 49  0     0  0  0  0  0  0999 V2000
    9.9182   -3.3100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1862   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    2.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0120    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7842   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7842   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    2.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -0.6529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982   -1.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    2.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001    3.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4551    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  2  0  0  0  0
  4 14  2  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  2  0  0  0  0
  6 22  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 42  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69016702

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAEAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx/gAAHABQAAABrAjBHgQ98PbIEACgAzZnZACCgCkxAqQJ2CA4ZLiIKOLA2dGEJAhokALIyjcQgMAOiAACAAECAAAQAAQAAgQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-(3-bromophenyl)-6-(8-quinolyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-(3-bromophenyl)-6-(8-quinolinyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>N</I>-(3-bromophenyl)-6-quinolin-8-ylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-(3-bromophenyl)-6-quinolin-8-ylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-(3-bromophenyl)-6-quinolin-8-yl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-6-(8-quinolyl)quinazolin-4-yl]-(3-bromophenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H16BrN5/c24-16-6-2-7-17(13-16)27-22-19-12-15(9-10-20(19)28-23(25)29-22)18-8-1-4-14-5-3-11-26-21(14)18/h1-13H,(H3,25,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
IOLCVEGJFYCMAA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
441.05891

> <PUBCHEM_MOLECULAR_FORMULA>
C23H16BrN5

> <PUBCHEM_MOLECULAR_WEIGHT>
442.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)C3=CC4=C(C=C3)N=C(N=C4NC5=CC(=CC=C5)Br)N)N=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)C3=CC4=C(C=C3)N=C(N=C4NC5=CC(=CC=C5)Br)N)N=CC=C2

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.05891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  16  8
12  15  8
13  16  8
15  18  8
15  20  8
17  19  8
18  19  8
20  23  8
21  25  8
21  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
3  11  8
3  22  8
4  14  8
4  22  8
5  12  8
5  24  8
7  10  8
7  13  8
8  12  8
8  17  8
9  10  8
9  11  8
9  14  8

$$$$