
 CHEMBL299097

 47 51  0  0  0  0  0  0  0  0999 V2000
    4.1225    0.0262    1.8753 C   0  0  0  0  0
    3.8499    1.2226    1.3367 C   0  0  0  0  0
    3.6441    1.4641   -0.1307 C   0  0  0  0  0
    4.5924    2.4511   -0.6661 N   0  0  0  0  0
    5.9999    1.9847   -0.6041 C   0  0  0  0  0
    6.3425    0.8263   -1.5640 C   0  0  0  0  0
    6.0167    1.2026   -2.9517 N   0  0  0  0  0
    4.6151    1.6437   -3.0954 C   0  0  0  0  0
    4.2790    2.7631   -2.0828 C   0  0  0  0  0
    6.4809    0.3515   -3.9438 C   0  0  0  0  0
    6.1272   -0.9021   -3.9592 N   0  0  0  0  0
    6.6081   -1.7575   -4.9715 C   0  0  0  0  0
    7.5137   -1.3673   -5.9802 C   0  0  0  0  0
    8.0647   -2.3287   -6.8905 C   0  0  0  0  0
    7.5436   -3.6459   -6.8585 C   0  0  0  0  0
    6.5955   -3.9832   -5.9085 C   0  0  0  0  0
    6.1514   -3.0702   -4.9545 C   0  0  0  0  0
    7.9387   -4.6284   -7.6858 N   0  0  0  0  0
    8.9204   -4.3710   -8.5695 C   0  0  0  0  0
    9.5600   -3.1576   -8.6534 C   0  0  0  0  0
    9.1380   -2.1421   -7.8005 C   0  0  0  0  0
    7.7872    0.0250   -5.9986 N   0  0  0  0  0
    7.3362    0.8499   -4.9905 C   0  0  0  0  0
    7.8419    2.1183   -5.1975 C   0  0  0  0  0
    8.5033    2.1039   -6.4414 C   0  0  0  0  0
    8.3846    0.8264   -6.9466 C   0  0  0  0  0
    4.2653   -0.0805    2.9459 H   0  0  0  0  0
    4.2176   -0.8666    1.2647 H   0  0  0  0  0
    3.7675    2.0920    1.9854 H   0  0  0  0  0
    2.6248    1.8571   -0.2410 H   0  0  0  0  0
    3.6713    0.5184   -0.6838 H   0  0  0  0  0
    6.2797    1.7122    0.4192 H   0  0  0  0  0
    6.6406    2.8419   -0.8540 H   0  0  0  0  0
    7.4165    0.6178   -1.4877 H   0  0  0  0  0
    5.8098   -0.0880   -1.2767 H   0  0  0  0  0
    4.4565    2.0326   -4.1086 H   0  0  0  0  0
    3.9369    0.7918   -2.9638 H   0  0  0  0  0
    4.8491    3.6605   -2.3584 H   0  0  0  0  0
    3.2234    3.0447   -2.1828 H   0  0  0  0  0
    6.2141   -5.0020   -5.8836 H   0  0  0  0  0
    5.4382   -3.3830   -4.1969 H   0  0  0  0  0
    9.2008   -5.2019   -9.2090 H   0  0  0  0  0
   10.3770   -3.0036   -9.3483 H   0  0  0  0  0
    9.7100   -1.2232   -7.8233 H   0  0  0  0  0
    7.6916    2.9679   -4.5433 H   0  0  0  0  0
    8.9594    2.9459   -6.9460 H   0  0  0  0  0
    8.6544    0.4650   -7.9249 H   0  0  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
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 18 19  2  0  0  0
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 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL299097

>  <PubChem CID>
10569395

>  <Formula>
C21H21N5

>  <Molecular Weight>
343.434000

>  <IUPAC Name>


>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C=CCN1CCN(CC1)C2=NC3=C(C4=C(C=C3)N=CC=C4)N5C2=CC=C5

>  <Isomeric SMILES>
C=CCN1CCN(CC1)C2=NC3=C(C4=C(C=C3)N=CC=C4)N5C2=CC=C5

>  <InChI Std. ID>
InChI=1S/C21H21N5/c1-2-10-24-12-14-25(15-13-24)21-19-6-4-11-26(19)20-16-5-3-9-22-17(16)7-8-18(20)23-21/h2-9,11H,1,10,12-15H2

>  <InChI Key>
ILDJOTZORZWBSP-UHFFFAOYSA-N

