
 CHEMBL66811

 52 57  0  0  0  0  0  0  0  0999 V2000
   -0.7410    0.3366    1.5363 C   0  0  0  0  0
    0.0433    0.4674    0.3927 C   0  0  0  0  0
    1.4100    0.1942    0.4513 C   0  0  0  0  0
    2.0074   -0.2176    1.6534 C   0  0  0  0  0
    1.2093   -0.3410    2.7981 C   0  0  0  0  0
   -0.1591   -0.0656    2.7376 C   0  0  0  0  0
    3.4874   -0.5156    1.6933 C   0  0  0  0  0
    3.7419   -1.5697    0.7652 O   0  0  0  0  0
    5.0092   -1.6493    0.2642 C   0  0  0  0  0
    6.1647   -1.2082    0.9061 C   0  0  0  0  0
    7.4107   -1.3571    0.2841 C   0  0  0  0  0
    7.5144   -1.9513   -0.9825 C   0  0  0  0  0
    6.3456   -2.4014   -1.6111 C   0  0  0  0  0
    5.1074   -2.2616   -0.9846 C   0  0  0  0  0
    8.8549   -2.0861   -1.6652 C   0  0  0  0  0
    9.2119   -3.4772   -1.9034 N   0  0  0  0  0
    9.8687   -4.3175   -1.0387 C   0  0  0  0  0
    9.9570   -5.5094   -1.7260 C   0  0  0  0  0
    9.3832   -5.3168   -2.9733 C   0  0  0  0  0
    8.9377   -4.0594   -3.1090 N   0  0  0  0  0
   10.6055   -6.5889   -0.9968 C   0  0  0  0  0
   10.9015   -7.8255   -1.2989 N   0  0  0  0  0
   11.5327   -8.2634   -0.1435 C   0  0  0  0  0
   11.6443   -7.3458    0.8371 N   0  0  0  0  0
   11.0258   -6.2904    0.2678 N   0  0  0  0  0
   10.8790   -5.0092    0.8722 C   0  0  0  0  0
   10.3130   -4.0115    0.2219 N   0  0  0  0  0
   11.3649   -4.8398    2.1453 N   0  0  0  0  0
   12.0588   -9.6548   -0.0057 C   0  0  0  0  0
   12.0070  -10.6348   -0.9801 C   0  0  0  0  0
   12.6111  -11.7920   -0.4310 C   0  0  0  0  0
   12.9937  -11.4517    0.8443 C   0  0  0  0  0
   12.6693  -10.1609    1.1107 O   0  0  0  0  0
   -1.8066    0.5436    1.4897 H   0  0  0  0  0
   -0.4080    0.7745   -0.5470 H   0  0  0  0  0
    2.0127    0.2880   -0.4502 H   0  0  0  0  0
    1.6431   -0.6617    3.7424 H   0  0  0  0  0
   -0.7738   -0.1711    3.6276 H   0  0  0  0  0
    3.7924   -0.8394    2.6951 H   0  0  0  0  0
    4.0259    0.4046    1.4322 H   0  0  0  0  0
    6.1279   -0.7622    1.8948 H   0  0  0  0  0
    8.3023   -1.0109    0.8028 H   0  0  0  0  0
    6.3913   -2.8725   -2.5921 H   0  0  0  0  0
    4.2100   -2.6243   -1.4792 H   0  0  0  0  0
    9.6585   -1.6381   -1.0699 H   0  0  0  0  0
    8.8392   -1.5690   -2.6318 H   0  0  0  0  0
    9.2678   -6.0134   -3.7932 H   0  0  0  0  0
   12.0382   -5.5367    2.4580 H   0  0  0  0  0
   11.5674   -3.8835    2.4075 H   0  0  0  0  0
   11.5821  -10.5185   -1.9681 H   0  0  0  0  0
   12.7488  -12.7539   -0.9047 H   0  0  0  0  0
   13.4828  -11.9846    1.6479 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 27  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 30 50  1  0  0  0
 31 32  2  0  0  0
 31 51  1  0  0  0
 32 33  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL66811

>  <PubChem CID>
10812872

>  <Formula>
C24H19N7O2

>  <Molecular Weight>
437.463000

>  <IUPAC Name>


>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)CN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=CC=C(C=C2)CN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6

>  <InChI Std. ID>
InChI=1S/C24H19N7O2/c25-24-28-22-19(23-27-21(29-31(23)24)20-7-4-12-32-20)13-26-30(22)14-16-8-10-18(11-9-16)33-15-17-5-2-1-3-6-17/h1-13H,14-15H2,(H2,25,28)

>  <InChI Key>
ALPXBFYOHXHXPE-UHFFFAOYSA-N

