
 CHEMBL2181255

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.9472    0.9354    0.7758 C   0  0  0  0  0
    1.9355    1.8124    0.9983 C   0  0  0  0  0
    2.9757    2.2208   -0.0063 C   0  0  0  0  0
    4.2729    1.8857    0.5627 N   0  0  0  0  0
    4.7751    0.5345    0.3389 C   0  0  0  0  0
    5.5150    0.0725    1.5859 C   0  0  0  0  0
    6.5802    0.9882    2.0300 N   0  0  0  0  0
    6.4838    2.3556    1.5418 C   0  0  0  0  0
    7.5221    3.2811    1.7480 C   0  0  0  0  0
    7.4045    4.6152    1.3584 C   0  0  0  0  0
    6.2394    5.0552    0.7563 C   0  0  0  0  0
    5.2039    4.1534    0.5097 C   0  0  0  0  0
    5.2999    2.7919    0.8564 C   0  0  0  0  0
    7.5321    0.5803    2.9884 C   0  0  0  0  0
    8.4699    1.2325    3.4398 O   0  0  0  0  0
    7.3882   -0.7454    3.5968 C   0  0  0  0  0
    6.3256   -1.0403    4.4211 C   0  0  0  0  0
    6.1551   -2.2403    5.0171 N   0  0  0  0  0
    7.1189   -3.1466    4.7918 C   0  0  0  0  0
    8.2196   -2.9537    4.0534 N   0  0  0  0  0
    8.3525   -1.7257    3.4979 C   0  0  0  0  0
    9.4871   -1.4600    2.7459 O   0  0  0  0  0
   10.6822   -2.0328    3.1331 C   0  0  0  0  0
   11.5918   -2.3872    2.1278 C   0  0  0  0  0
   12.8355   -2.9338    2.4600 C   0  0  0  0  0
   13.1788   -3.1245    3.7996 C   0  0  0  0  0
   12.2853   -2.7503    4.8009 C   0  0  0  0  0
   11.0500   -2.1888    4.4773 C   0  0  0  0  0
   12.7124   -2.9811    6.4521 Cl  0  0  0  0  0
   11.2165   -2.1633    0.4572 Cl  0  0  0  0  0
    0.2318    0.7002    1.5582 H   0  0  0  0  0
    0.8262    0.4395   -0.1818 H   0  0  0  0  0
    2.0108    2.2882    1.9738 H   0  0  0  0  0
    2.8313    3.2831   -0.2098 H   0  0  0  0  0
    2.8343    1.7022   -0.9628 H   0  0  0  0  0
    3.9555   -0.1649    0.1353 H   0  0  0  0  0
    5.4338    0.5178   -0.5388 H   0  0  0  0  0
    5.9480   -0.9158    1.3966 H   0  0  0  0  0
    4.7986   -0.0203    2.4098 H   0  0  0  0  0
    8.4661    2.9963    2.1997 H   0  0  0  0  0
    8.2262    5.3047    1.5352 H   0  0  0  0  0
    6.1361    6.0963    0.4624 H   0  0  0  0  0
    4.3289    4.5551    0.0131 H   0  0  0  0  0
    5.5573   -0.3042    4.6411 H   0  0  0  0  0
    6.9988   -4.1195    5.2575 H   0  0  0  0  0
   13.5403   -3.2109    1.6808 H   0  0  0  0  0
   14.1435   -3.5565    4.0546 H   0  0  0  0  0
   10.3808   -1.8812    5.2763 H   0  0  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  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 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  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 44  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
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 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
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 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181255

>  <PubChem CID>
71452079

>  <Formula>
C22H18Cl2N4O2

>  <Molecular Weight>
441.312000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C=CCN1CCN(C2=CC=CC=C21)C(=O)C3=CN=CN=C3OC4=C(C=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
C=CCN1CCN(C2=CC=CC=C21)C(=O)C3=CN=CN=C3OC4=C(C=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H18Cl2N4O2/c1-2-9-27-10-11-28(19-6-4-3-5-18(19)27)22(29)16-13-25-14-26-21(16)30-20-12-15(23)7-8-17(20)24/h2-8,12-14H,1,9-11H2

>  <InChI Key>
DIUSLTNYHUZZEU-UHFFFAOYSA-N

