
 CHEMBL319971

 39 42  0  0  0  0  0  0  0  0999 V2000
    4.4845    2.8912    3.9554 C   0  0  0  0  0
    4.0536    2.7665    2.5002 C   0  0  0  0  0
    5.2751    2.6876    1.5918 C   0  0  0  0  0
    4.9446    2.5877    0.1131 C   0  0  0  0  0
    3.7933    2.5229   -0.3154 O   0  0  0  0  0
    6.0050    2.5757   -0.7754 N   0  0  0  0  0
    7.3630    2.6242   -0.5266 C   0  0  0  0  0
    7.9202    2.6495    0.6449 N   0  0  0  0  0
    9.3329    2.7185    0.7302 C   0  0  0  0  0
   10.1580    2.7623   -0.4189 C   0  0  0  0  0
   11.5450    2.8430   -0.2963 C   0  0  0  0  0
   12.1106    2.8809    0.9779 C   0  0  0  0  0
   11.3080    2.8363    2.1196 C   0  0  0  0  0
    9.9194    2.7544    1.9941 C   0  0  0  0  0
   13.8193    2.9872    1.1489 Cl  0  0  0  0  0
    9.4787    2.7271   -1.6995 C   0  0  0  0  0
    9.9148    2.7665   -2.9373 N   0  0  0  0  0
    8.7478    2.7167   -3.6804 C   0  0  0  0  0
    7.6158    2.6405   -2.9554 N   0  0  0  0  0
    8.1143    2.6558   -1.7029 N   0  0  0  0  0
    8.7579    2.7577   -5.1731 C   0  0  0  0  0
    9.8877    2.8531   -5.9652 C   0  0  0  0  0
    9.4457    2.8703   -7.3104 C   0  0  0  0  0
    8.0752    2.7820   -7.2603 C   0  0  0  0  0
    7.6481    2.7136   -5.9733 O   0  0  0  0  0
    3.6117    2.9608    4.6108 H   0  0  0  0  0
    5.0965    3.7869    4.1072 H   0  0  0  0  0
    5.0750    2.0220    4.2642 H   0  0  0  0  0
    3.4361    3.6299    2.2270 H   0  0  0  0  0
    3.4312    1.8730    2.3767 H   0  0  0  0  0
    5.8621    1.8050    1.8705 H   0  0  0  0  0
    5.8751    3.5916    1.7460 H   0  0  0  0  0
    5.7192    2.5368   -1.7516 H   0  0  0  0  0
   12.1737    2.8798   -1.1824 H   0  0  0  0  0
   11.7542    2.8673    3.1108 H   0  0  0  0  0
    9.2921    2.7223    2.8817 H   0  0  0  0  0
   10.9066    2.9074   -5.6060 H   0  0  0  0  0
   10.0501    2.9396   -8.2039 H   0  0  0  0  0
    7.2977    2.7582   -8.0114 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  2  0  0  0
 23 38  1  0  0  0
 24 25  1  0  0  0
 24 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319971

>  <PubChem CID>
10594397

>  <Formula>
C17H14ClN5O2

>  <Molecular Weight>
355.782000

>  <IUPAC Name>
N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]butanamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC(=O)NC1=NC2=C(C=C(C=C2)Cl)C3=NC(=NN31)C4=CC=CO4

>  <Isomeric SMILES>
CCCC(=O)NC1=NC2=C(C=C(C=C2)Cl)C3=NC(=NN31)C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C17H14ClN5O2/c1-2-4-14(24)20-17-19-12-7-6-10(18)9-11(12)16-21-15(22-23(16)17)13-5-3-8-25-13/h3,5-9H,2,4H2,1H3,(H,19,20,24)

>  <InChI Key>
ABTWJNSIYNEABB-UHFFFAOYSA-N

