
 CHEMBL1486479

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.2047   -0.2050    1.3712 C   0  0  0  0  0
    2.3927    0.2182   -0.0825 C   0  0  0  0  0
    1.0511    0.2824   -0.8075 C   0  0  0  0  0
    3.0215    1.5356   -0.1416 N   0  0  0  0  0
    4.3909    1.7118   -0.0846 C   0  0  0  0  0
    5.1667    0.6581   -0.0370 N   0  0  0  0  0
    6.5145    0.8395    0.0377 C   0  0  0  0  0
    7.6070   -0.0095    0.0892 C   0  0  0  0  0
    8.7663    0.7314    0.1272 N   0  0  0  0  0
    8.4385    2.0178    0.1222 N   0  0  0  0  0
    7.0944    2.0877    0.0638 N   0  0  0  0  0
    6.3489    3.2673    0.0083 C   0  0  0  0  0
    6.9531    4.5265    0.0160 C   0  0  0  0  0
    6.1461    5.6585   -0.0808 C   0  0  0  0  0
    4.7590    5.5252   -0.1914 C   0  0  0  0  0
    4.1635    4.2580   -0.1958 C   0  0  0  0  0
    4.9586    3.1137   -0.0818 C   0  0  0  0  0
    7.5825   -1.4620    0.0749 C   0  0  0  0  0
    6.4781   -2.1840    0.5499 C   0  0  0  0  0
    6.4792   -3.5786    0.5108 C   0  0  0  0  0
    7.5745   -4.2741    0.0051 C   0  0  0  0  0
    8.6819   -3.5676   -0.4608 C   0  0  0  0  0
    8.6872   -2.1700   -0.4221 C   0  0  0  0  0
    4.9758   -4.5318    1.1514 Br  0  0  0  0  0
    3.1655   -0.2600    1.8941 H   0  0  0  0  0
    1.7336   -1.1918    1.4303 H   0  0  0  0  0
    1.5738    0.5066    1.9153 H   0  0  0  0  0
    3.0119   -0.5253   -0.5990 H   0  0  0  0  0
    0.3743    1.0029   -0.3359 H   0  0  0  0  0
    0.5621   -0.6970   -0.8075 H   0  0  0  0  0
    1.1897    0.5914   -1.8492 H   0  0  0  0  0
    2.4365    2.2859    0.2031 H   0  0  0  0  0
    8.0332    4.6366    0.0870 H   0  0  0  0  0
    6.5979    6.6481   -0.0819 H   0  0  0  0  0
    4.1390    6.4147   -0.2831 H   0  0  0  0  0
    3.0865    4.1957   -0.3079 H   0  0  0  0  0
    5.6140   -1.6633    0.9550 H   0  0  0  0  0
    7.5756   -5.3598   -0.0290 H   0  0  0  0  0
    9.5416   -4.1014   -0.8577 H   0  0  0  0  0
    9.5591   -1.6340   -0.7946 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1486479

>  <PubChem CID>
16009820

>  <Formula>
C18H16BrN5

>  <Molecular Weight>
382.265000

>  <IUPAC Name>
3-(3-bromophenyl)-N-propan-2-yltriazolo[1,5-a]quinazolin-5-amine

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NC1=NC2=C(N=NN2C3=CC=CC=C31)C4=CC(=CC=C4)Br

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(N=NN2C3=CC=CC=C31)C4=CC(=CC=C4)Br

>  <InChI Std. ID>
InChI=1S/C18H16BrN5/c1-11(2)20-17-14-8-3-4-9-15(14)24-18(21-17)16(22-23-24)12-6-5-7-13(19)10-12/h3-11H,1-2H3,(H,20,21)

>  <InChI Key>
ABBWFQZPEXLJCR-UHFFFAOYSA-N

