
 CHEMBL22355

 50 55  0  0  0  0  0  0  0  0999 V2000
    1.2413    2.7876    3.1029 C   0  0  0  0  0
    1.6260    2.5420    4.3991 C   0  0  0  0  0
    2.6221    1.6206    4.4342 O   0  0  0  0  0
    2.8900    1.2606    3.1407 C   0  0  0  0  0
    2.0560    1.9625    2.2899 C   0  0  0  0  0
    3.9207    0.2651    2.7196 C   0  0  0  0  0
    4.6993   -0.3907    3.6031 N   0  0  0  0  0
    5.4266   -1.1654    2.7725 N   0  0  0  0  0
    5.0979   -0.9322    1.4679 C   0  0  0  0  0
    4.1442   -0.0422    1.3849 N   0  0  0  0  0
    5.8467   -1.6820    0.4703 C   0  0  0  0  0
    6.8036   -2.5265    0.9904 C   0  0  0  0  0
    7.1399   -2.7563    2.2989 N   0  0  0  0  0
    6.4383   -2.0780    3.1845 C   0  0  0  0  0
    6.6718   -2.2201    4.5299 N   0  0  0  0  0
    7.3645   -3.1183   -0.1115 N   0  0  0  0  0
    6.8241   -2.6932   -1.2855 N   0  0  0  0  0
    5.8905   -1.8052   -0.9109 C   0  0  0  0  0
    8.4367   -4.0950   -0.1156 C   0  0  0  0  0
    7.9134   -5.5193    0.0661 C   0  0  0  0  0
    9.0215   -6.5720   -0.0154 C   0  0  0  0  0
   10.0195   -6.4746    1.1136 C   0  0  0  0  0
    9.7361   -7.0528    2.3617 C   0  0  0  0  0
   10.6684   -6.9129    3.3682 C   0  0  0  0  0
   11.8389   -6.2186    3.1800 C   0  0  0  0  0
   12.1516   -5.6355    1.9730 C   0  0  0  0  0
   11.2334   -5.7731    0.9286 C   0  0  0  0  0
   12.6100   -6.1890    4.2984 O   0  0  0  0  0
   11.8195   -6.9915    5.2015 C   0  0  0  0  0
   10.5654   -7.4178    4.6267 O   0  0  0  0  0
   12.6356   -8.2014    5.6953 C   0  0  0  0  0
   13.8052   -8.4610    5.4516 O   0  0  0  0  0
   11.9382   -9.0139    6.5249 O   0  0  0  0  0
    0.4701    3.4745    2.7839 H   0  0  0  0  0
    1.3069    2.9200    5.3605 H   0  0  0  0  0
    2.0434    1.8804    1.2114 H   0  0  0  0  0
    6.3281   -1.4667    5.1218 H   0  0  0  0  0
    7.5833   -2.5891    4.7715 H   0  0  0  0  0
    5.2994   -1.3044   -1.6662 H   0  0  0  0  0
    9.1266   -3.8110    0.6857 H   0  0  0  0  0
    8.9724   -3.9923   -1.0665 H   0  0  0  0  0
    7.1736   -5.7334   -0.7162 H   0  0  0  0  0
    7.3819   -5.6029    1.0227 H   0  0  0  0  0
    9.5401   -6.4991   -0.9796 H   0  0  0  0  0
    8.5690   -7.5719    0.0022 H   0  0  0  0  0
    8.8143   -7.5974    2.5392 H   0  0  0  0  0
   13.0801   -5.0922    1.8384 H   0  0  0  0  0
   11.4624   -5.3218   -0.0352 H   0  0  0  0  0
   11.5990   -6.3703    6.0790 H   0  0  0  0  0
   12.5744   -9.7278    6.7423 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 30  1  0  0  0
 24 25  2  0  0  0
 25 28  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 31  1  0  0  0
 29 49  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL22355

>  <PubChem CID>
44457922

>  <Formula>
C21H17N7O5

>  <Molecular Weight>
447.411000

>  <IUPAC Name>


>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=COC(=C1)C2=NN3C(=N2)C4=C(N=C3N)N(N=C4)CCCC5=CC6=C(C=C5)OC(O6)C(=O)O

>  <Isomeric SMILES>
C1=COC(=C1)C2=NN3C(=N2)C4=C(N=C3N)N(N=C4)CCCC5=CC6=C(C=C5)O[C@H](O6)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H17N7O5/c22-21-25-17-12(18-24-16(26-28(18)21)14-4-2-8-31-14)10-23-27(17)7-1-3-11-5-6-13-15(9-11)33-20(32-13)19(29)30/h2,4-6,8-10,20H,1,3,7H2,(H2,22,25)(H,29,30)/t20-/m1/s1

>  <InChI Key>
AFOOOKGSRGDTCL-HXUWFJFHSA-N

