69018410
  -OEChem-04252404312D

 45 48  0     0  0  0  0  0  0999 V2000
    2.0000    0.6558    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    2.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636   -0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402   -0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9402   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -0.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    2.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -1.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -1.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  2  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  2  0  0  0  0
  5 18  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 23  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69018410

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAEAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHABQAAABrCjBHgQ98PbIEACgAzZnZACCgCkxAqQJ2KA4ZLiIKOLA2dGEJAhokALIyjcQgMAOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(5-bromo-3-pyridyl)-N4-cyclohexyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(5-bromo-3-pyridinyl)-N4-cyclohexylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(5-bromopyridin-3-yl)-4-<I>N</I>-cyclohexylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
6-(5-bromopyridin-3-yl)-4-N-cyclohexylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(5-bromanylpyridin-3-yl)-N4-cyclohexyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-6-(5-bromo-3-pyridyl)quinazolin-4-yl]-cyclohexyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20BrN5/c20-14-8-13(10-22-11-14)12-6-7-17-16(9-12)18(25-19(21)24-17)23-15-4-2-1-3-5-15/h6-11,15H,1-5H2,(H3,21,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DQMZWXLJHWJHAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
397.09021

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20BrN5

> <PUBCHEM_MOLECULAR_WEIGHT>
398.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC2=NC(=NC3=C2C=C(C=C3)C4=CC(=CN=C4)Br)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC2=NC(=NC3=C2C=C(C=C3)C4=CC(=CN=C4)Br)N

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.09021

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  14  8
14  15  8
14  16  8
15  19  8
16  17  8
17  20  8
19  20  8
21  22  8
21  23  8
22  24  8
24  25  8
3  13  8
3  18  8
4  15  8
4  18  8
6  23  8
6  25  8

$$$$