
 CHEMBL2180915

 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.6246   -0.7845    0.4288 C   0  0  0  0  0
    0.7761   -0.9619    0.1297 N   0  0  0  0  0
    1.5315   -2.0856    0.3647 C   0  0  0  0  0
    2.7669   -1.7611   -0.1132 C   0  0  0  0  0
    2.6796   -0.4524   -0.5975 C   0  0  0  0  0
    1.4603    0.0529   -0.4571 N   0  0  0  0  0
    3.7494    0.2566   -1.1739 N   0  0  0  0  0
    4.8951   -0.3870   -1.2601 C   0  0  0  0  0
    5.0419   -1.7235   -0.7946 N   0  0  0  0  0
    4.0406   -2.4431   -0.2165 C   0  0  0  0  0
    4.4613   -3.6330    0.1237 N   0  0  0  0  0
    5.7831   -3.6002   -0.2922 C   0  0  0  0  0
    6.1788   -2.4483   -0.8693 N   0  0  0  0  0
    6.6977   -4.7679   -0.1144 C   0  0  0  0  0
    6.3600   -5.9690    0.4827 C   0  0  0  0  0
    7.5135   -6.7885    0.4379 C   0  0  0  0  0
    8.4860   -6.0415   -0.1827 C   0  0  0  0  0
    8.0050   -4.8173   -0.5187 O   0  0  0  0  0
    6.0240    0.2016   -1.8009 N   0  0  0  0  0
    5.9995    1.5075   -2.4226 C   0  0  0  0  0
    7.4131    1.9458   -2.8026 C   0  0  0  0  0
    7.4573    3.3399   -3.4374 C   0  0  0  0  0
    7.0493    4.4537   -2.4686 C   0  0  0  0  0
    7.1641    5.8348   -3.1110 C   0  0  0  0  0
    6.7183    6.9296   -2.1509 C   0  0  0  0  0
    6.8351    8.1872   -2.7990 O   0  0  0  0  0
   -0.7362    0.1107    1.0449 H   0  0  0  0  0
   -0.9937   -1.6586    0.9704 H   0  0  0  0  0
   -1.1638   -0.6725   -0.5148 H   0  0  0  0  0
    1.1267   -2.9757    0.8245 H   0  0  0  0  0
    5.3921   -6.2143    0.8986 H   0  0  0  0  0
    7.6228   -7.7972    0.8105 H   0  0  0  0  0
    9.5184   -6.2250   -0.4473 H   0  0  0  0  0
    6.8207   -0.4097   -1.9759 H   0  0  0  0  0
    5.5615    2.2209   -1.7169 H   0  0  0  0  0
    5.3643    1.4815   -3.3158 H   0  0  0  0  0
    7.8315    1.2247   -3.5153 H   0  0  0  0  0
    8.0637    1.9213   -1.9204 H   0  0  0  0  0
    6.8093    3.3620   -4.3220 H   0  0  0  0  0
    8.4793    3.5276   -3.7885 H   0  0  0  0  0
    7.6824    4.4111   -1.5739 H   0  0  0  0  0
    6.0144    4.3076   -2.1408 H   0  0  0  0  0
    6.5546    5.8808   -4.0226 H   0  0  0  0  0
    8.1969    6.0232   -3.4291 H   0  0  0  0  0
    7.3443    6.9398   -1.2535 H   0  0  0  0  0
    5.6746    6.7861   -1.8546 H   0  0  0  0  0
    6.5204    8.8606   -2.1722 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2180915

>  <PubChem CID>
71455599

>  <Formula>
C17H21N7O2

>  <Molecular Weight>
355.402000

>  <IUPAC Name>


>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NCCCCCCO

>  <Isomeric SMILES>
CN1C=C2C(=N1)N=C(N3C2=NC(=N3)C4=CC=CO4)NCCCCCCO

>  <InChI Std. ID>
InChI=1S/C17H21N7O2/c1-23-11-12-14(21-23)20-17(18-8-4-2-3-5-9-25)24-16(12)19-15(22-24)13-7-6-10-26-13/h6-7,10-11,25H,2-5,8-9H2,1H3,(H,18,20,21)

>  <InChI Key>
ALQICOJQDRHPNA-UHFFFAOYSA-N

