
 316173-57-6

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.1998    7.9053   -4.9972 C   0  0  0  0  0
    3.5971    7.8477   -5.2486 O   0  0  0  0  0
    4.3186    6.9425   -4.5208 C   0  0  0  0  0
    5.6701    6.8705   -4.8583 C   0  0  0  0  0
    6.5229    5.9853   -4.1974 C   0  0  0  0  0
    6.0397    5.1641   -3.1742 C   0  0  0  0  0
    4.6836    5.2408   -2.8342 C   0  0  0  0  0
    3.8271    6.1220   -3.5056 C   0  0  0  0  0
    6.9656    4.2251   -2.4444 C   0  0  0  0  0
    7.4522    4.7647   -1.0947 C   0  0  0  0  0
    8.3748    5.9864   -1.1759 C   0  0  0  0  0
    9.5648    5.7942   -1.9821 N   0  0  0  0  0
   10.5782    4.8941   -1.7679 C   0  0  0  0  0
   11.4172    5.0656   -2.8484 C   0  0  0  0  0
   10.8953    6.0876   -3.6245 C   0  0  0  0  0
    9.7591    6.5582   -3.0926 N   0  0  0  0  0
   12.5636    4.1719   -2.8800 C   0  0  0  0  0
   13.5596    4.0197   -3.7122 N   0  0  0  0  0
   14.2813    2.9959   -3.1162 C   0  0  0  0  0
   13.7745    2.5302   -1.9577 N   0  0  0  0  0
   12.6616    3.2853   -1.8469 N   0  0  0  0  0
   11.7256    3.2053   -0.7773 C   0  0  0  0  0
   10.6847    4.0128   -0.7240 N   0  0  0  0  0
   11.9464    2.2722    0.2053 N   0  0  0  0  0
   15.5357    2.4561   -3.7212 C   0  0  0  0  0
   16.1012    2.8795   -4.9099 C   0  0  0  0  0
   17.2709    2.1059   -5.1060 C   0  0  0  0  0
   17.3503    1.2578   -4.0277 C   0  0  0  0  0
   16.3062    1.4599   -3.1843 O   0  0  0  0  0
    1.7700    8.6516   -5.6722 H   0  0  0  0  0
    1.9963    8.2282   -3.9710 H   0  0  0  0  0
    1.7202    6.9449   -5.2133 H   0  0  0  0  0
    6.0668    7.5096   -5.6431 H   0  0  0  0  0
    7.5706    5.9525   -4.4879 H   0  0  0  0  0
    4.2810    4.6102   -2.0447 H   0  0  0  0  0
    2.7842    6.1435   -3.2088 H   0  0  0  0  0
    7.8146    3.9583   -3.0853 H   0  0  0  0  0
    6.4303    3.2818   -2.2722 H   0  0  0  0  0
    7.9740    3.9525   -0.5746 H   0  0  0  0  0
    6.5911    5.0232   -0.4655 H   0  0  0  0  0
    8.7208    6.2581   -0.1717 H   0  0  0  0  0
    7.8333    6.8532   -1.5717 H   0  0  0  0  0
   11.2708    6.5172   -4.5439 H   0  0  0  0  0
   12.8952    1.9072    0.2625 H   0  0  0  0  0
   11.5000    2.4680    1.0928 H   0  0  0  0  0
   15.7076    3.6549   -5.5535 H   0  0  0  0  0
   17.9680    2.1595   -5.9302 H   0  0  0  0  0
   18.0499    0.4904   -3.7270 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 23  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
316173-57-6

>  <PubChem CID>
10668061

>  <Formula>
C20H19N7O2

>  <Molecular Weight>
389.419000

>  <IUPAC Name>


>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5

>  <InChI Std. ID>
InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)

>  <InChI Key>
AEULVFLPCJOBCE-UHFFFAOYSA-N

