
 CHEMBL1088665

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.2369   -3.8247   -5.3173 C   0  0  0  0  0
    2.6637   -3.5455   -5.1849 N   0  0  0  0  0
    3.1620   -2.7064   -6.2933 C   0  0  0  0  0
    2.7937   -1.2022   -6.2076 C   0  0  0  0  0
    3.1386   -0.5489   -4.9160 N   0  0  0  0  0
    2.5842   -1.3917   -3.8260 C   0  0  0  0  0
    2.9743   -2.8856   -3.9010 C   0  0  0  0  0
    4.6033   -0.4703   -4.8228 N   0  0  0  0  0
    5.0375    0.3951   -3.7161 C   0  0  0  0  0
    6.5504    0.5061   -3.7126 C   0  0  0  0  0
    7.3396   -0.6590   -3.5929 C   0  0  0  0  0
    8.7165   -0.5357   -3.6189 C   0  0  0  0  0
    9.2941    0.7294   -3.7551 C   0  0  0  0  0
    8.5599    1.8941   -3.8593 C   0  0  0  0  0
    7.1698    1.7730   -3.8349 C   0  0  0  0  0
   10.7580    0.5418   -3.7702 C   0  0  0  0  0
   11.5602    1.4385   -3.9229 O   0  0  0  0  0
   11.0111   -0.9030   -3.5964 C   0  0  0  0  0
   12.1140   -1.7070   -3.5240 C   0  0  0  0  0
   11.9357   -3.0554   -3.4157 N   0  0  0  0  0
   10.6871   -3.5531   -3.3505 C   0  0  0  0  0
    9.5661   -2.8326   -3.4152 N   0  0  0  0  0
    9.7716   -1.5174   -3.5319 C   0  0  0  0  0
   10.5578   -4.9208   -3.2535 N   0  0  0  0  0
   13.5251   -1.2704   -3.5543 C   0  0  0  0  0
   13.9663   -0.0756   -2.9610 C   0  0  0  0  0
   15.3094    0.3154   -3.0088 C   0  0  0  0  0
   16.2526   -0.4965   -3.6287 C   0  0  0  0  0
   15.8537   -1.7003   -4.1983 C   0  0  0  0  0
   14.5076   -2.0794   -4.1606 C   0  0  0  0  0
    0.8987   -4.4718   -4.5001 H   0  0  0  0  0
    1.0436   -4.3732   -6.2458 H   0  0  0  0  0
    0.6157   -2.9238   -5.3181 H   0  0  0  0  0
    2.8192   -3.1105   -7.2540 H   0  0  0  0  0
    4.2559   -2.8002   -6.3166 H   0  0  0  0  0
    3.2690   -0.6638   -7.0381 H   0  0  0  0  0
    1.7142   -1.0863   -6.3688 H   0  0  0  0  0
    2.8549   -0.9915   -2.8431 H   0  0  0  0  0
    1.4902   -1.3042   -3.8630 H   0  0  0  0  0
    4.0534   -2.9810   -3.7219 H   0  0  0  0  0
    2.4966   -3.4269   -3.0749 H   0  0  0  0  0
    4.9847   -0.0533   -5.6775 H   0  0  0  0  0
    4.7443   -0.0108   -2.7419 H   0  0  0  0  0
    4.5845    1.3893   -3.8127 H   0  0  0  0  0
    6.8754   -1.6385   -3.4978 H   0  0  0  0  0
    9.0477    2.8581   -3.9592 H   0  0  0  0  0
    6.5607    2.6719   -3.9186 H   0  0  0  0  0
   11.3843   -5.3785   -3.6113 H   0  0  0  0  0
    9.6647   -5.2184   -3.6205 H   0  0  0  0  0
   13.2723    0.5803   -2.4408 H   0  0  0  0  0
   15.6123    1.2568   -2.5571 H   0  0  0  0  0
   17.2956   -0.1939   -3.6616 H   0  0  0  0  0
   16.5864   -2.3481   -4.6720 H   0  0  0  0  0
   14.2248   -3.0291   -4.6125 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 24 48  1  0  0  0
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 29 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1088665

>  <PubChem CID>
46889071

>  <Formula>
C23H24N6O

>  <Molecular Weight>
400.486000

>  <IUPAC Name>
2-amino-8-[[(4-methylpiperazin-1-yl)amino]methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCN(CC1)NCC2=CC3=C(C=C2)C(=O)C4=C(N=C(N=C34)N)C5=CC=CC=C5

>  <Isomeric SMILES>
CN1CCN(CC1)NCC2=CC3=C(C=C2)C(=O)C4=C(N=C(N=C34)N)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C23H24N6O/c1-28-9-11-29(12-10-28)25-14-15-7-8-17-18(13-15)21-19(22(17)30)20(26-23(24)27-21)16-5-3-2-4-6-16/h2-8,13,25H,9-12,14H2,1H3,(H2,24,26,27)

>  <InChI Key>
AGRVNXQAHMJVIS-UHFFFAOYSA-N

