69013573
  -OEChem-05062420242D

 45 49  0     0  0  0  0  0  0999 V2000
   10.7943   -3.3100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    2.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    1.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -0.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5253   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    1.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -1.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695   -0.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  2 35  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  2  0  0  0  0
  4 12  2  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  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 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69013573

> <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-(3-quinolyl)quinazoline-2,4-diamine

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
VDPVJFDJFXYKDB-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=CC=C2C(=C1)C=C(C=N2)C3=CC4=C(C=C3)N=C(N=C4NC5=CC(=CC=C5)Br)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=C(C=N2)C3=CC4=C(C=C3)N=C(N=C4NC5=CC(=CC=C5)Br)N

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

$$$$