
 CHEMBL1079375

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8631    2.5806   -2.9153 C   0  0  0  0  0
    4.6048    1.5276   -2.0318 C   0  0  0  0  0
    4.5195    1.7553   -0.6503 C   0  0  0  0  0
    4.6228    3.0674   -0.1765 C   0  0  0  0  0
    4.8850    4.1079   -1.0617 C   0  0  0  0  0
    5.0135    3.8756   -2.4251 C   0  0  0  0  0
    5.0184    5.3542   -0.5908 F   0  0  0  0  0
    4.2321    0.7232    0.2773 N   0  0  0  0  0
    4.5465   -0.6450    0.1093 C   0  0  0  0  0
    3.4969   -1.4773    0.2282 N   0  0  0  0  0
    3.7539   -2.7770    0.0540 C   0  0  0  0  0
    4.9445   -3.3185   -0.2244 N   0  0  0  0  0
    5.9826   -2.4817   -0.3109 C   0  0  0  0  0
    5.8574   -1.0968   -0.1367 C   0  0  0  0  0
    7.0192   -0.2819   -0.2012 C   0  0  0  0  0
    8.2636   -0.8392   -0.4746 C   0  0  0  0  0
    8.3796   -2.2069   -0.6704 C   0  0  0  0  0
    7.2393   -3.0112   -0.5801 C   0  0  0  0  0
    9.7908    0.2663   -0.5798 Br  0  0  0  0  0
    4.9443    2.3877   -3.9821 H   0  0  0  0  0
    4.4744    0.5266   -2.4373 H   0  0  0  0  0
    4.5319    3.2836    0.8836 H   0  0  0  0  0
    5.2212    4.7034   -3.0949 H   0  0  0  0  0
    3.2272    0.7254    0.4634 H   0  0  0  0  0
    2.9155   -3.4597    0.1440 H   0  0  0  0  0
    6.9439    0.7889   -0.0302 H   0  0  0  0  0
    9.3431   -2.6614   -0.8843 H   0  0  0  0  0
    7.3374   -4.0858   -0.7213 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 23  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 27  1  0  0  0
 18 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1079375

>  <PubChem CID>
21002513

>  <Formula>
C14H9BrFN3

>  <Molecular Weight>
318.149000

>  <IUPAC Name>
6-bromo-N-(3-fluorophenyl)quinazolin-4-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC(=C1)F)NC2=NC=NC3=C2C=C(C=C3)Br

>  <Isomeric SMILES>
C1=CC(=CC(=C1)F)NC2=NC=NC3=C2C=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C14H9BrFN3/c15-9-4-5-13-12(6-9)14(18-8-17-13)19-11-3-1-2-10(16)7-11/h1-8H,(H,17,18,19)

>  <InChI Key>
ALKMBIXEONKULX-UHFFFAOYSA-N

