
 CHEMBL2181254

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.1428    0.0178   -1.5372 C   0  0  0  0  0
    1.1036    0.1410   -0.4165 C   0  0  0  0  0
    1.1667   -1.1062    0.4743 C   0  0  0  0  0
    1.2660    1.4006    0.3651 N   0  0  0  0  0
    2.3457    1.4315    1.3591 C   0  0  0  0  0
    2.2835    2.6890    2.2109 C   0  0  0  0  0
    2.4202    3.9048    1.4056 N   0  0  0  0  0
    1.6902    3.8641    0.1491 C   0  0  0  0  0
    1.5262    5.0272   -0.6309 C   0  0  0  0  0
    0.7707    5.0349   -1.8034 C   0  0  0  0  0
    0.1166    3.8864   -2.2016 C   0  0  0  0  0
    0.2557    2.7207   -1.4488 C   0  0  0  0  0
    1.0819    2.6465   -0.3024 C   0  0  0  0  0
    3.1773    5.0132    1.8259 C   0  0  0  0  0
    3.5083    5.9607    1.1159 O   0  0  0  0  0
    3.6344    5.1215    3.2225 C   0  0  0  0  0
    2.7727    4.9568    4.2861 C   0  0  0  0  0
    3.1349    5.1044    5.5797 N   0  0  0  0  0
    4.3987    5.4974    5.7910 C   0  0  0  0  0
    5.3131    5.7286    4.8416 N   0  0  0  0  0
    4.9137    5.5324    3.5608 C   0  0  0  0  0
    5.8264    5.7427    2.5295 O   0  0  0  0  0
    7.1476    5.9853    2.8348 C   0  0  0  0  0
    7.8071    7.0411    2.1903 C   0  0  0  0  0
    9.1669    7.2715    2.4266 C   0  0  0  0  0
    9.8730    6.4463    3.3043 C   0  0  0  0  0
    9.2211    5.3836    3.9265 C   0  0  0  0  0
    7.8724    5.1356    3.6789 C   0  0  0  0  0
   10.0882    4.3627    5.0062 Cl  0  0  0  0  0
    6.9849    8.0835    1.0875 Cl  0  0  0  0  0
    2.0274    0.8033   -2.2900 H   0  0  0  0  0
    2.0398   -0.9412   -2.0564 H   0  0  0  0  0
    3.1643    0.0835   -1.1496 H   0  0  0  0  0
    0.0989    0.1137   -0.8526 H   0  0  0  0  0
    2.1789   -1.2879    0.8519 H   0  0  0  0  0
    0.8738   -1.9957   -0.0950 H   0  0  0  0  0
    0.4892   -1.0167    1.3297 H   0  0  0  0  0
    2.2530    0.5829    2.0447 H   0  0  0  0  0
    3.3211    1.3561    0.8640 H   0  0  0  0  0
    3.0805    2.6298    2.9574 H   0  0  0  0  0
    1.3237    2.7514    2.7400 H   0  0  0  0  0
    1.9608    5.9796   -0.3505 H   0  0  0  0  0
    0.6815    5.9496   -2.3834 H   0  0  0  0  0
   -0.4998    3.8886   -3.0962 H   0  0  0  0  0
   -0.2972    1.8572   -1.8020 H   0  0  0  0  0
    1.7265    4.7031    4.1398 H   0  0  0  0  0
    4.7099    5.6393    6.8207 H   0  0  0  0  0
    9.6819    8.0894    1.9279 H   0  0  0  0  0
   10.9275    6.6320    3.4915 H   0  0  0  0  0
    7.3848    4.2899    4.1540 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181254

>  <PubChem CID>
71453906

>  <Formula>
C22H20Cl2N4O2

>  <Molecular Weight>
443.328000

>  <IUPAC Name>
[4-(2,5-dichlorophenoxy)pyrimidin-5-yl]-(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)methanone

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)N1CCN(C2=CC=CC=C21)C(=O)C3=CN=CN=C3OC4=C(C=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
CC(C)N1CCN(C2=CC=CC=C21)C(=O)C3=CN=CN=C3OC4=C(C=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H20Cl2N4O2/c1-14(2)27-9-10-28(19-6-4-3-5-18(19)27)22(29)16-12-25-13-26-21(16)30-20-11-15(23)7-8-17(20)24/h3-8,11-14H,9-10H2,1-2H3

>  <InChI Key>
DRVQYSMKUKLERV-UHFFFAOYSA-N

