
 CHEMBL179608

 56 59  0  0  0  0  0  0  0  0999 V2000
    4.5201   -0.5663   -2.5889 C   0  0  0  0  0
    4.2145    0.6516   -1.7276 C   0  0  0  0  0
    5.0026    0.5996   -0.4162 C   0  0  0  0  0
    4.7809    1.8243    0.5083 C   0  0  0  0  0
    5.6324    1.7005    1.7978 C   0  0  0  0  0
    5.2587    0.4832    2.6529 C   0  0  0  0  0
    6.0222    0.4574    3.9679 C   0  0  0  0  0
    5.0698    3.0795   -0.2222 N   0  0  0  0  0
    6.4404    3.3236   -0.7234 C   0  0  0  0  0
    6.4247    4.3382   -1.8773 C   0  0  0  0  0
    5.6559    5.6072   -1.5295 C   0  0  0  0  0
    6.4662    6.8362   -1.0929 C   0  0  0  0  0
    5.5743    7.6331   -0.2159 N   0  0  0  0  0
    4.7267    6.6262    0.3865 C   0  0  0  0  0
    4.8705    5.4386   -0.2889 C   0  0  0  0  0
    4.5150    4.2668    0.3139 C   0  0  0  0  0
    3.7788    4.3120    1.4300 N   0  0  0  0  0
    3.5340    5.5383    1.9666 C   0  0  0  0  0
    4.0342    6.7124    1.5186 N   0  0  0  0  0
    2.7129    5.5779    3.2179 C   0  0  0  0  0
    5.8836    8.8881    0.3136 C   0  0  0  0  0
    7.1760    9.4113    0.5481 C   0  0  0  0  0
    7.3602   10.7112    1.0477 C   0  0  0  0  0
    6.2649   11.5196    1.3153 C   0  0  0  0  0
    4.9807   11.0399    1.1066 C   0  0  0  0  0
    4.7997    9.7390    0.6226 C   0  0  0  0  0
    6.5040   13.1156    1.9105 Cl  0  0  0  0  0
    8.6459    8.5201    0.3255 Cl  0  0  0  0  0
    3.9155   -0.5502   -3.5000 H   0  0  0  0  0
    4.3033   -1.4945   -2.0515 H   0  0  0  0  0
    5.5748   -0.5802   -2.8818 H   0  0  0  0  0
    3.1409    0.6830   -1.5102 H   0  0  0  0  0
    4.4610    1.5531   -2.2978 H   0  0  0  0  0
    6.0703    0.4758   -0.6354 H   0  0  0  0  0
    4.6974   -0.3115    0.1117 H   0  0  0  0  0
    3.7178    1.8140    0.7854 H   0  0  0  0  0
    5.5182    2.6026    2.4097 H   0  0  0  0  0
    6.6972    1.6423    1.5395 H   0  0  0  0  0
    5.4838   -0.4441    2.1160 H   0  0  0  0  0
    4.1827    0.4892    2.8613 H   0  0  0  0  0
    7.1025    0.4444    3.7939 H   0  0  0  0  0
    5.7602   -0.4403    4.5370 H   0  0  0  0  0
    5.7796    1.3306    4.5806 H   0  0  0  0  0
    7.0885    3.6814    0.0887 H   0  0  0  0  0
    6.8913    2.4011   -1.0998 H   0  0  0  0  0
    5.9249    3.8622   -2.7324 H   0  0  0  0  0
    7.4430    4.5700   -2.2092 H   0  0  0  0  0
    4.9854    5.8824   -2.3548 H   0  0  0  0  0
    6.7913    7.4156   -1.9640 H   0  0  0  0  0
    7.3452    6.4838   -0.5444 H   0  0  0  0  0
    2.3128    6.5821    3.3896 H   0  0  0  0  0
    3.3305    5.2943    4.0748 H   0  0  0  0  0
    1.8713    4.8830    3.1415 H   0  0  0  0  0
    8.3639   11.0864    1.2335 H   0  0  0  0  0
    4.1151   11.6640    1.3118 H   0  0  0  0  0
    3.7814    9.3859    0.4598 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  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  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL179608

>  <PubChem CID>
10180350

>  <Formula>
C22H28Cl2N4

>  <Molecular Weight>
419.394000

>  <IUPAC Name>


>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC(CCC)N1CCC2CN(C3=C2C1=NC(=N3)C)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CCCC(CCC)N1CCC2CN(C3=C2C1=NC(=N3)C)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H28Cl2N4/c1-4-6-17(7-5-2)27-11-10-15-13-28(19-9-8-16(23)12-18(19)24)22-20(15)21(27)25-14(3)26-22/h8-9,12,15,17H,4-7,10-11,13H2,1-3H3

>  <InChI Key>
ATYWTDSKRJOYQU-UHFFFAOYSA-N

