
 CHEMBL574502

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.7687   -1.2078   -3.0695 C   0  0  0  0  0
    3.8884   -0.6294   -1.6574 C   0  0  0  0  0
    4.5624   -1.6531   -0.7413 C   0  0  0  0  0
    4.6420    0.7145   -1.7012 C   0  0  0  0  0
    4.7438    1.3961   -0.3363 C   0  0  0  0  0
    5.4242    2.6799   -0.4052 N   0  0  0  0  0
    6.7827    2.8749   -0.3072 C   0  0  0  0  0
    6.9285    4.2293   -0.3213 C   0  0  0  0  0
    5.6403    4.7730   -0.4418 C   0  0  0  0  0
    4.7049    3.8326   -0.4991 N   0  0  0  0  0
    5.3603    6.1591   -0.4782 N   0  0  0  0  0
    6.4134    6.9244   -0.3878 C   0  0  0  0  0
    7.7379    6.4577   -0.2720 N   0  0  0  0  0
    8.0559    5.1359   -0.2328 C   0  0  0  0  0
    9.3474    4.9742   -0.1231 N   0  0  0  0  0
    9.8030    6.2840   -0.1177 C   0  0  0  0  0
    8.8419    7.2271   -0.1969 N   0  0  0  0  0
   11.2555    6.6197   -0.0526 C   0  0  0  0  0
   12.2881    5.7059    0.0502 C   0  0  0  0  0
   13.4933    6.4491    0.0587 C   0  0  0  0  0
   13.1258    7.7699   -0.0378 C   0  0  0  0  0
   11.7748    7.8850   -0.0991 O   0  0  0  0  0
    6.4072    8.3110   -0.3870 N   0  0  0  0  0
    5.3705    9.2214   -0.4726 C   0  0  0  0  0
    5.6382   10.4208   -0.3770 O   0  0  0  0  0
    3.9587    8.6789   -0.6867 C   0  0  0  0  0
    3.0269    9.7512   -0.7981 O   0  0  0  0  0
    1.7204    9.4100   -1.0102 C   0  0  0  0  0
    0.8361   10.4926   -1.0710 C   0  0  0  0  0
   -0.5286   10.2848   -1.2846 C   0  0  0  0  0
   -1.0099    8.9880   -1.4405 C   0  0  0  0  0
   -0.1377    7.9025   -1.3834 C   0  0  0  0  0
    1.2277    8.1130   -1.1671 C   0  0  0  0  0
   -2.6888    8.7223   -1.7050 Cl  0  0  0  0  0
    3.2503   -0.5098   -3.7353 H   0  0  0  0  0
    3.1987   -2.1434   -3.0600 H   0  0  0  0  0
    4.7547   -1.4180   -3.4980 H   0  0  0  0  0
    2.8736   -0.4497   -1.2802 H   0  0  0  0  0
    5.6102   -1.8073   -1.0208 H   0  0  0  0  0
    4.0521   -2.6208   -0.7969 H   0  0  0  0  0
    4.5306   -1.3340    0.3048 H   0  0  0  0  0
    4.1279    1.3894   -2.3983 H   0  0  0  0  0
    5.6484    0.5608   -2.1123 H   0  0  0  0  0
    5.3147    0.7851    0.3706 H   0  0  0  0  0
    3.7515    1.5691    0.0946 H   0  0  0  0  0
    7.4830    2.0557   -0.2234 H   0  0  0  0  0
   12.1756    4.6317    0.1079 H   0  0  0  0  0
   14.5033    6.0698    0.1238 H   0  0  0  0  0
   13.6751    8.7009   -0.0740 H   0  0  0  0  0
    7.3124    8.7666   -0.2735 H   0  0  0  0  0
    3.6997    8.0617    0.1794 H   0  0  0  0  0
    3.9660    8.1033   -1.6193 H   0  0  0  0  0
    1.2153   11.5040   -0.9499 H   0  0  0  0  0
   -1.2032   11.1351   -1.3275 H   0  0  0  0  0
   -0.5117    6.8891   -1.5057 H   0  0  0  0  0
    1.8747    7.2414   -1.1281 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 55  1  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574502

>  <PubChem CID>
45482063

>  <Formula>
C23H22ClN7O3

>  <Molecular Weight>
479.925000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)COC5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
CC(C)CCN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NC(=O)COC5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C23H22ClN7O3/c1-14(2)9-10-30-12-17-20(28-30)27-23(25-19(32)13-34-16-7-5-15(24)6-8-16)31-22(17)26-21(29-31)18-4-3-11-33-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,27,28,32)

>  <InChI Key>
AELXUYMSGIUIDF-UHFFFAOYSA-N

