
 CHEMBL574490

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.7913   -1.4873   -1.3606 C   0  0  0  0  0
    2.2070   -1.7164   -1.1992 N   0  0  0  0  0
    2.8273   -2.9266   -0.9866 C   0  0  0  0  0
    4.1557   -2.6213   -0.9466 C   0  0  0  0  0
    4.2485   -1.2355   -1.1317 C   0  0  0  0  0
    3.0616   -0.6667   -1.2885 N   0  0  0  0  0
    5.4574   -0.5179   -1.1800 N   0  0  0  0  0
    6.5324   -1.2451   -1.0655 C   0  0  0  0  0
    6.5342   -2.6407   -0.8819 N   0  0  0  0  0
    5.3884   -3.3752   -0.7967 C   0  0  0  0  0
    5.6610   -4.6378   -0.6113 N   0  0  0  0  0
    7.0514   -4.6398   -0.6259 C   0  0  0  0  0
    7.6237   -3.4300   -0.7947 N   0  0  0  0  0
    7.8396   -5.8966   -0.4858 C   0  0  0  0  0
    7.3229   -7.1488   -0.2073 C   0  0  0  0  0
    8.4167   -8.0490   -0.1801 C   0  0  0  0  0
    9.5336   -7.2961   -0.4519 C   0  0  0  0  0
    9.2000   -5.9917   -0.6231 O   0  0  0  0  0
    7.8285   -0.7511   -1.1182 N   0  0  0  0  0
    8.2786    0.5357   -1.3645 C   0  0  0  0  0
    9.4724    0.7053   -1.6167 O   0  0  0  0  0
    7.2533    1.6599   -1.3391 C   0  0  0  0  0
    7.8219    3.0616   -1.4432 C   0  0  0  0  0
    8.5609    3.6213   -0.3816 C   0  0  0  0  0
    9.0459    4.9335   -0.4471 C   0  0  0  0  0
    8.7930    5.7201   -1.5661 C   0  0  0  0  0
    8.0669    5.1893   -2.6267 C   0  0  0  0  0
    7.5934    3.8716   -2.5727 C   0  0  0  0  0
    6.7055    3.3210   -3.9531 Cl  0  0  0  0  0
    8.8765    2.7443    1.0781 Cl  0  0  0  0  0
    0.5193   -0.5766   -0.8211 H   0  0  0  0  0
    0.2398   -2.3376   -0.9542 H   0  0  0  0  0
    0.5859   -1.3753   -2.4281 H   0  0  0  0  0
    2.2776   -3.8545   -0.9083 H   0  0  0  0  0
    6.2790   -7.3760   -0.0383 H   0  0  0  0  0
    8.3930   -9.1125    0.0092 H   0  0  0  0  0
   10.5863   -7.5246   -0.5509 H   0  0  0  0  0
    8.5770   -1.4410   -1.0988 H   0  0  0  0  0
    6.6777    1.6021   -0.4075 H   0  0  0  0  0
    6.5521    1.4700   -2.1541 H   0  0  0  0  0
    9.6147    5.3503    0.3804 H   0  0  0  0  0
    9.1576    6.7435   -1.6113 H   0  0  0  0  0
    7.8646    5.8082   -3.4979 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  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
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 22 23  1  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
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 27 28  2  0  0  0
 27 43  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574490

>  <PubChem CID>
45482087

>  <Formula>
C19H13Cl2N7O2

>  <Molecular Weight>
442.260000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)CC5=C(C=CC=C5Cl)Cl

>  <Isomeric SMILES>
CN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)CC5=C(C=CC=C5Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H13Cl2N7O2/c1-27-9-11-16(25-27)24-19(22-15(29)8-10-12(20)4-2-5-13(10)21)28-18(11)23-17(26-28)14-6-3-7-30-14/h2-7,9H,8H2,1H3,(H,22,24,25,29)

>  <InChI Key>
AFSNHUCXKASIMR-UHFFFAOYSA-N

