
 CHEMBL50456

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.6914    1.1549   -0.4070 C   0  0  0  0  0
   -0.8557    1.1230   -0.3749 C   0  0  0  0  0
   -1.4027   -0.1812   -0.8322 N   0  0  0  0  0
   -0.7547   -1.3161   -0.1516 C   0  0  0  0  0
    0.7788   -1.2299   -0.2833 C   0  0  0  0  0
    1.3783    0.0146    0.2458 N   0  0  0  0  0
    1.2994    0.1131    1.7178 C   0  0  0  0  0
    2.0551   -0.9971    2.4287 C   0  0  0  0  0
    1.4454   -1.9044    3.3134 C   0  0  0  0  0
    2.1839   -2.9379    3.8986 C   0  0  0  0  0
    3.5402   -3.0686    3.6158 C   0  0  0  0  0
    4.1704   -2.1718    2.7596 C   0  0  0  0  0
    3.4329   -1.1418    2.1720 C   0  0  0  0  0
    4.4408   -4.3497    4.3264 Cl  0  0  0  0  0
   -0.2305   -1.8161    3.7239 Cl  0  0  0  0  0
   -2.7722   -0.2398   -1.1199 C   0  0  0  0  0
   -3.4994    0.8242   -0.8626 N   0  0  0  0  0
   -4.8912    0.8198   -1.0867 C   0  0  0  0  0
   -5.6068   -0.2876   -1.5434 C   0  0  0  0  0
   -6.9514   -0.3255   -1.7523 N   0  0  0  0  0
   -7.6167    0.8190   -1.4937 C   0  0  0  0  0
   -7.0074    1.9804   -1.0416 C   0  0  0  0  0
   -5.6269    1.9736   -0.8338 C   0  0  0  0  0
   -4.8191   -1.4125   -1.8354 N   0  0  0  0  0
   -3.4450   -1.4056   -1.6893 C   0  0  0  0  0
   -2.9886   -2.5981   -2.2266 C   0  0  0  0  0
   -4.1128   -3.3852   -2.5813 C   0  0  0  0  0
   -5.2320   -2.6293   -2.3215 C   0  0  0  0  0
    1.0097    1.1718   -1.4571 H   0  0  0  0  0
    1.0459    2.1024    0.0197 H   0  0  0  0  0
   -1.2149    1.9290   -1.0261 H   0  0  0  0  0
   -1.2131    1.3310    0.6418 H   0  0  0  0  0
   -1.0597   -1.3254    0.8991 H   0  0  0  0  0
   -1.0565   -2.2766   -0.5640 H   0  0  0  0  0
    1.2367   -2.1122    0.1763 H   0  0  0  0  0
    1.0410   -1.2980   -1.3474 H   0  0  0  0  0
    0.2627    0.1793    2.0564 H   0  0  0  0  0
    1.7684    1.0550    2.0348 H   0  0  0  0  0
    1.7005   -3.6433    4.5705 H   0  0  0  0  0
    5.2297   -2.2720    2.5363 H   0  0  0  0  0
    3.9305   -0.4563    1.4871 H   0  0  0  0  0
   -8.6887    0.7817   -1.6683 H   0  0  0  0  0
   -7.5922    2.8736   -0.8532 H   0  0  0  0  0
   -5.1221    2.8666   -0.4778 H   0  0  0  0  0
   -1.9554   -2.8915   -2.3525 H   0  0  0  0  0
   -4.1054   -4.3831   -3.0010 H   0  0  0  0  0
   -6.2848   -2.8348   -2.4672 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 16 17  2  0  0  0
 16 25  1  0  0  0
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 18 23  1  0  0  0
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 27 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL50456

>  <PubChem CID>
10645335

>  <Formula>
C21H19Cl2N5

>  <Molecular Weight>
412.318000

>  <IUPAC Name>


>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=C(C=C(C=C2)Cl)Cl)C3=NC4=C(N=CC=C4)N5C3=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC2=C(C=C(C=C2)Cl)Cl)C3=NC4=C(N=CC=C4)N5C3=CC=C5

>  <InChI Std. ID>
InChI=1S/C21H19Cl2N5/c22-16-6-5-15(17(23)13-16)14-26-9-11-27(12-10-26)21-19-4-2-8-28(19)20-18(25-21)3-1-7-24-20/h1-8,13H,9-12,14H2

>  <InChI Key>
CKJCINZQXPNLOV-UHFFFAOYSA-N

