
 CHEMBL98678

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.8402   -0.2001    0.7918 C   0  0  0  0  0
    3.1242    0.0044    0.2161 O   0  0  0  0  0
    3.5213    1.3003    0.0367 C   0  0  0  0  0
    2.7890    2.4384    0.3721 C   0  0  0  0  0
    3.3187    3.7134    0.1312 C   0  0  0  0  0
    4.5857    3.8692   -0.4481 C   0  0  0  0  0
    5.3146    2.7206   -0.7811 C   0  0  0  0  0
    4.7847    1.4490   -0.5393 C   0  0  0  0  0
    5.1258    5.2029   -0.6963 C   0  0  0  0  0
    6.3205    5.4332   -1.2706 N   0  0  0  0  0
    6.3674    6.7756   -1.2840 N   0  0  0  0  0
    7.4227    7.5424   -1.7907 C   0  0  0  0  0
    7.2739    8.9346   -1.7080 C   0  0  0  0  0
    8.2832    9.7618   -2.1924 C   0  0  0  0  0
    9.4302    9.1893   -2.7547 C   0  0  0  0  0
    9.5632    7.7981   -2.8301 C   0  0  0  0  0
    8.5607    6.9597   -2.3486 C   0  0  0  0  0
   10.9819    7.1182   -3.5261 Cl  0  0  0  0  0
    6.1150    9.4916   -1.1412 N   0  0  0  0  0
    5.0628    8.7401   -0.6369 C   0  0  0  0  0
    4.0851    9.3090   -0.1584 O   0  0  0  0  0
    5.2434    7.3154   -0.7359 C   0  0  0  0  0
    4.4347    6.3494   -0.3539 N   0  0  0  0  0
    1.6733   -1.2794    0.8610 H   0  0  0  0  0
    1.0517    0.2186    0.1577 H   0  0  0  0  0
    1.7927    0.2099    1.8060 H   0  0  0  0  0
    1.8039    2.3751    0.8221 H   0  0  0  0  0
    2.7298    4.5889    0.4004 H   0  0  0  0  0
    6.3013    2.8038   -1.2315 H   0  0  0  0  0
    5.3634    0.5672   -0.8036 H   0  0  0  0  0
    8.1980   10.8442   -2.1429 H   0  0  0  0  0
   10.2205    9.8335   -3.1345 H   0  0  0  0  0
    8.6678    5.8793   -2.4092 H   0  0  0  0  0
    5.9990   10.4963   -1.0770 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 23  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 22  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 33  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL98678

>  <PubChem CID>
10449090

>  <Formula>
C16H11ClN4O2

>  <Molecular Weight>
326.740000

>  <IUPAC Name>
8-chloro-2-(4-methoxyphenyl)-5H-[1,2,4]triazolo[1,5-a]quinoxalin-4-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=NN3C4=C(C=CC(=C4)Cl)NC(=O)C3=N2

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=NN3C4=C(C=CC(=C4)Cl)NC(=O)C3=N2

>  <InChI Std. ID>
InChI=1S/C16H11ClN4O2/c1-23-11-5-2-9(3-6-11)14-19-15-16(22)18-12-7-4-10(17)8-13(12)21(15)20-14/h2-8H,1H3,(H,18,22)

>  <InChI Key>
CRNSVOSEEIHNQB-UHFFFAOYSA-N

