
 UNII-63K7WDR6RX

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.4205    6.3880   -4.9233 C   0  0  0  0  0
    3.6039    6.9529   -5.4730 O   0  0  0  0  0
    4.7833    6.5524   -4.9088 C   0  0  0  0  0
    5.8737    7.3812   -5.1723 C   0  0  0  0  0
    7.1342    7.0866   -4.6477 C   0  0  0  0  0
    7.3271    5.9504   -3.8531 C   0  0  0  0  0
    6.2362    5.1031   -3.6208 C   0  0  0  0  0
    4.9712    5.4038   -4.1414 C   0  0  0  0  0
    8.6959    5.6387   -3.2985 C   0  0  0  0  0
    8.7560    5.4795   -1.7737 C   0  0  0  0  0
    8.3365    6.7213   -0.9820 C   0  0  0  0  0
    9.1378    7.8968   -1.2531 N   0  0  0  0  0
    8.6980    9.0984   -1.7486 C   0  0  0  0  0
    9.8390    9.8653   -1.8491 C   0  0  0  0  0
   10.8956    9.0987   -1.3806 C   0  0  0  0  0
   10.4764    7.8819   -1.0009 N   0  0  0  0  0
    9.6286   11.2001   -2.3924 C   0  0  0  0  0
   10.4273   12.2062   -2.6403 N   0  0  0  0  0
    9.5481   13.1555   -3.1438 C   0  0  0  0  0
    8.2567   12.7757   -3.2002 N   0  0  0  0  0
    8.3442   11.5127   -2.7352 N   0  0  0  0  0
    7.2433   10.6248   -2.5877 C   0  0  0  0  0
    7.4101    9.4196   -2.0799 N   0  0  0  0  0
    6.0033   11.0601   -2.9789 N   0  0  0  0  0
   10.0028   14.5057   -3.5936 C   0  0  0  0  0
   11.3072   14.9642   -3.5808 C   0  0  0  0  0
   11.2835   16.2830   -4.0962 C   0  0  0  0  0
    9.9684   16.5525   -4.3909 C   0  0  0  0  0
    9.1854   15.4853   -4.0908 O   0  0  0  0  0
    1.5653    6.8992   -5.3767 H   0  0  0  0  0
    2.3706    6.5500   -3.8419 H   0  0  0  0  0
    2.3385    5.3247   -5.1684 H   0  0  0  0  0
    5.7404    8.2711   -5.7818 H   0  0  0  0  0
    7.9612    7.7605   -4.8603 H   0  0  0  0  0
    6.3603    4.1937   -3.0373 H   0  0  0  0  0
    4.1592    4.7131   -3.9426 H   0  0  0  0  0
    9.4128    6.4083   -3.6108 H   0  0  0  0  0
    9.0408    4.7073   -3.7656 H   0  0  0  0  0
    9.7832    5.2055   -1.5012 H   0  0  0  0  0
    8.1251    4.6392   -1.4596 H   0  0  0  0  0
    8.4346    6.5236    0.0925 H   0  0  0  0  0
    7.2848    6.9635   -1.1667 H   0  0  0  0  0
   11.9441    9.3505   -1.2937 H   0  0  0  0  0
    5.8850   12.0674   -3.0657 H   0  0  0  0  0
    5.2189   10.5477   -2.5943 H   0  0  0  0  0
   12.1685   14.4044   -3.2414 H   0  0  0  0  0
   12.1196   16.9534   -4.2372 H   0  0  0  0  0
    9.4509   17.4097   -4.7989 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>
UNII-63K7WDR6RX

>  <PubChem CID>
11794633

>  <Formula>
C20H19N7O2

>  <Molecular Weight>
388.419000

>  <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>
[11CH3]OC1=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)/i1-1

>  <InChI Key>
AEULVFLPCJOBCE-BJUDXGSMSA-N

