
 CHEMBL558226

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.7481    3.2589   -3.0540 C   0  0  0  0  0
    3.5786    2.2736   -2.5593 O   0  0  0  0  0
    4.3354    2.3579   -1.4289 C   0  0  0  0  0
    4.4154    3.5622   -0.6997 C   0  0  0  0  0
    5.1863    3.6539    0.4627 C   0  0  0  0  0
    5.8852    2.5239    0.9166 C   0  0  0  0  0
    5.8180    1.3237    0.2044 C   0  0  0  0  0
    5.0508    1.2128   -0.9794 C   0  0  0  0  0
    4.9922   -0.0800   -1.7647 C   0  0  0  0  0
    4.3576   -0.1086   -2.8104 O   0  0  0  0  0
    5.6294   -1.2186   -1.3514 N   0  0  0  0  0
    5.5948   -2.4440   -2.1427 C   0  0  0  0  0
    6.3638   -3.6169   -1.5235 C   0  0  0  0  0
    6.1447   -4.6364   -2.6367 C   0  0  0  0  0
    6.6370   -3.8453   -3.8613 C   0  0  0  0  0
    6.2956   -2.3495   -3.5199 C   0  0  0  0  0
    7.6919   -1.7474   -3.2680 C   0  0  0  0  0
    8.4717   -2.8690   -2.7300 N   0  0  0  0  0
    8.1686   -3.8769   -3.7546 C   0  0  0  0  0
    7.9012   -3.2968   -1.4145 C   0  0  0  0  0
    6.8668    2.5773    2.3782 Cl  0  0  0  0  0
    5.2505    4.8887    1.1622 N   0  0  0  0  0
    1.8373   -0.9075    0.6495 Cl  0  0  0  0  0
    2.2708    2.8920   -3.9854 H   0  0  0  0  0
    3.3268    4.1749   -3.2948 H   0  0  0  0  0
    1.9492    3.4875   -2.3158 H   0  0  0  0  0
    3.8809    4.4418   -1.0342 H   0  0  0  0  0
    6.3810    0.4956    0.5958 H   0  0  0  0  0
    6.1407   -1.2408   -0.4637 H   0  0  0  0  0
    4.5254   -2.7391   -2.2725 H   0  0  0  0  0
    5.9472   -3.9465   -0.5476 H   0  0  0  0  0
    6.6534   -5.6141   -2.4860 H   0  0  0  0  0
    5.0563   -4.8560   -2.7371 H   0  0  0  0  0
    6.2730   -4.2865   -4.8133 H   0  0  0  0  0
    5.7174   -1.7549   -4.2582 H   0  0  0  0  0
    7.7154   -0.8433   -2.6226 H   0  0  0  0  0
    8.1393   -1.4226   -4.2376 H   0  0  0  0  0
    8.6221   -3.5631   -4.7252 H   0  0  0  0  0
    8.5956   -4.8801   -3.5309 H   0  0  0  0  0
    8.4393   -4.2019   -1.0573 H   0  0  0  0  0
    8.0761   -2.5008   -0.6601 H   0  0  0  0  0
    4.7409    5.7126    0.8108 H   0  0  0  0  0
    5.8107    4.9925    2.0192 H   0  0  0  0  0
    1.9197   -2.0935    1.3426 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 22  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL558226

>  <PubChem CID>
9885122

>  <Formula>
C16H21Cl2N3O2

>  <Molecular Weight>
358.263000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)NC2C3CC4C2CN(C4)C3)Cl)N.Cl

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)NC2C3CC4C2CN(C4)C3)Cl)N.Cl

>  <InChI Std. ID>
InChI=1S/C16H20ClN3O2.ClH/c1-22-14-4-13(18)12(17)3-10(14)16(21)19-15-9-2-8-5-20(6-9)7-11(8)15;/h3-4,8-9,11,15H,2,5-7,18H2,1H3,(H,19,21);1H

>  <InChI Key>
DHGXYMAJZPNYQQ-UHFFFAOYSA-N

