
 CHEMBL1079404

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.4168    1.2683    0.0517 C   0  0  0  0  0
   -1.1187    1.7830    0.0660 C   0  0  0  0  0
   -0.0006    0.9557    0.0322 C   0  0  0  0  0
   -0.1871   -0.4353   -0.0245 C   0  0  0  0  0
   -1.5052   -0.9580   -0.0255 C   0  0  0  0  0
   -2.5975   -0.1026    0.0097 C   0  0  0  0  0
   -3.8360   -0.6098    0.0028 F   0  0  0  0  0
    0.9927   -1.2063   -0.0717 C   0  0  0  0  0
    2.2116   -0.6389   -0.0324 N   0  0  0  0  0
    2.2572    0.6948    0.0278 C   0  0  0  0  0
    1.2071    1.5213    0.0554 N   0  0  0  0  0
    0.8852   -2.6185   -0.1579 N   0  0  0  0  0
    1.9015   -3.5968   -0.0486 C   0  0  0  0  0
    1.7026   -4.8487   -0.6571 C   0  0  0  0  0
    2.6245   -5.8848   -0.5470 C   0  0  0  0  0
    3.7735   -5.6824    0.2069 C   0  0  0  0  0
    3.9890   -4.4648    0.8507 C   0  0  0  0  0
    3.0490   -3.4328    0.7335 C   0  0  0  0  0
    4.9301   -6.9464    0.3581 Cl  0  0  0  0  0
    0.5883   -5.0504   -1.3797 F   0  0  0  0  0
   -3.2771    1.9295    0.0783 H   0  0  0  0  0
   -0.9744    2.8611    0.1059 H   0  0  0  0  0
   -1.6917   -2.0276   -0.0407 H   0  0  0  0  0
    3.2409    1.1510    0.0557 H   0  0  0  0  0
    0.2397   -2.8725   -0.9032 H   0  0  0  0  0
    2.4328   -6.8294   -1.0437 H   0  0  0  0  0
    4.8811   -4.3095    1.4524 H   0  0  0  0  0
    3.2275   -2.5030    1.2671 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 24  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  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>
CHEMBL1079404

>  <PubChem CID>
46879871

>  <Formula>
C14H8ClF2N3

>  <Molecular Weight>
291.686000

>  <IUPAC Name>
N-(4-chloro-2-fluorophenyl)-6-fluoroquinazolin-4-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC2=C(C=C1F)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F

>  <Isomeric SMILES>
C1=CC2=C(C=C1F)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F

>  <InChI Std. ID>
InChI=1S/C14H8ClF2N3/c15-8-1-3-13(11(17)5-8)20-14-10-6-9(16)2-4-12(10)18-7-19-14/h1-7H,(H,18,19,20)

>  <InChI Key>
APDXJRQFTOOIBK-UHFFFAOYSA-N

