
 CHEMBL3581311

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.9725    1.6969    0.9540 C   0  0  0  0  0
    2.2979    1.2528   -0.4614 C   0  0  0  0  0
    3.4352    1.9771   -0.9761 N   0  0  0  0  0
    4.7497    1.8377   -0.6378 C   0  0  0  0  0
    5.4222    0.8796   -0.1125 N   0  0  0  0  0
    4.8625   -0.4036    0.2593 C   0  0  0  0  0
    5.9555   -1.2179    0.9612 C   0  0  0  0  0
    6.3010   -0.6173    2.3332 C   0  0  0  0  0
    7.2745   -1.4160    3.1056 N   0  0  0  0  0
    8.5892   -1.4355    2.4590 C   0  0  0  0  0
    7.4032   -0.8568    4.4554 C   0  0  0  0  0
    5.5083    2.9163   -0.9815 N   0  0  0  0  0
    5.2966    4.1772   -1.4933 C   0  0  0  0  0
    4.1037    4.7229   -1.6359 N   0  0  0  0  0
    4.0848    6.0271   -2.1732 C   0  0  0  0  0
    2.9690    6.7141   -2.3863 N   0  0  0  0  0
    3.4250    7.8803   -2.9154 N   0  0  0  0  0
    4.7915    7.9422   -3.0429 C   0  0  0  0  0
    5.2243    6.7431   -2.5604 C   0  0  0  0  0
    6.5149    6.1089   -2.4019 C   0  0  0  0  0
    7.7418    6.4565   -2.6884 N   0  0  0  0  0
    8.4550    5.3266   -2.3175 C   0  0  0  0  0
    7.7182    4.3342   -1.7804 N   0  0  0  0  0
    6.4807    4.8597   -1.8677 N   0  0  0  0  0
    9.9261    5.1989   -2.5306 C   0  0  0  0  0
   10.7524    6.1711   -3.0635 C   0  0  0  0  0
   12.0557    5.6188   -3.1114 C   0  0  0  0  0
   11.9483    4.3450   -2.6076 C   0  0  0  0  0
   10.6668    4.0834   -2.2466 O   0  0  0  0  0
    2.4826    8.9010   -3.3083 C   0  0  0  0  0
    1.1280    1.1233    1.3475 H   0  0  0  0  0
    1.7040    2.7584    0.9753 H   0  0  0  0  0
    2.8229    1.5599    1.6291 H   0  0  0  0  0
    1.4354    1.4677   -1.1027 H   0  0  0  0  0
    2.4444    0.1719   -0.5196 H   0  0  0  0  0
    3.1933    2.9322   -1.2487 H   0  0  0  0  0
    4.5412   -0.9446   -0.6374 H   0  0  0  0  0
    4.0156   -0.3043    0.9418 H   0  0  0  0  0
    6.8419   -1.2531    0.3178 H   0  0  0  0  0
    5.6019   -2.2477    1.0927 H   0  0  0  0  0
    5.3674   -0.5621    2.9091 H   0  0  0  0  0
    6.6617    0.4126    2.2164 H   0  0  0  0  0
    8.5562   -1.9868    1.5143 H   0  0  0  0  0
    9.3200   -1.9598    3.0857 H   0  0  0  0  0
    8.9700   -0.4264    2.2635 H   0  0  0  0  0
    6.4377   -0.8701    4.9733 H   0  0  0  0  0
    7.7738    0.1749    4.4425 H   0  0  0  0  0
    8.0884   -1.4617    5.0598 H   0  0  0  0  0
    6.4939    2.6922   -0.8401 H   0  0  0  0  0
    5.3015    8.8003   -3.4574 H   0  0  0  0  0
   10.4412    7.1560   -3.3819 H   0  0  0  0  0
   12.9595    6.0885   -3.4727 H   0  0  0  0  0
   12.6512    3.5393   -2.4474 H   0  0  0  0  0
    1.7033    8.9751   -2.5458 H   0  0  0  0  0
    2.0541    8.6140   -4.2716 H   0  0  0  0  0
    3.0048    9.8573   -3.3965 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 24  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
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 25 29  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 52  1  0  0  0
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 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3581311

>  <PubChem CID>
122178757

>  <Formula>
C19H26N10O

>  <Molecular Weight>
410.486000

>  <IUPAC Name>


>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCNC(=NCCCN(C)C)NC1=NC2=NN(C=C2C3=NC(=NN31)C4=CC=CO4)C

>  <Isomeric SMILES>
CCNC(=NCCCN(C)C)NC1=NC2=NN(C=C2C3=NC(=NN31)C4=CC=CO4)C

>  <InChI Std. ID>
InChI=1S/C19H26N10O/c1-5-20-18(21-9-7-10-27(2)3)24-19-23-15-13(12-28(4)25-15)17-22-16(26-29(17)19)14-8-6-11-30-14/h6,8,11-12H,5,7,9-10H2,1-4H3,(H2,20,21,23,24,25)

>  <InChI Key>
AJAAGHYTDBRMNZ-UHFFFAOYSA-N

