
 CHEMBL245506

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.1096    0.6430    0.1915 C   0  0  0  0  0
    2.5968    0.4781    0.0961 C   0  0  0  0  0
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    5.4999    2.0388   -2.1371 Cl  0  0  0  0  0
    6.8319    0.0291   -0.1922 N   0  0  0  0  0
    7.6386   -1.1409   -0.4615 C   0  0  0  0  0
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    9.6155   -2.9779   -0.8915 C   0  0  0  0  0
    8.2494   -3.2852   -0.9369 C   0  0  0  0  0
    7.2464   -2.3952   -0.7283 N   0  0  0  0  0
    8.9978    0.5893   -0.1454 N   0  0  0  0  0
    7.7133    1.0538   -0.0022 C   0  0  0  0  0
    7.6868    2.3276    0.2928 N   0  0  0  0  0
    9.0180    2.7083    0.2873 C   0  0  0  0  0
    9.8650    1.6282    0.0267 C   0  0  0  0  0
   11.3409    1.5752   -0.0733 C   0  0  0  0  0
   11.8975    1.7573    1.2640 N   0  0  0  0  0
   13.3790    1.7363    1.2872 C   0  0  0  0  0
   13.9951    3.0303    0.6966 C   0  0  0  0  0
   15.3520    2.8070    0.3062 O   0  0  0  0  0
   15.9601    3.9954   -0.1808 C   0  0  0  0  0
   13.8372    1.5560    2.7598 C   0  0  0  0  0
   15.2164    1.2001    2.8355 O   0  0  0  0  0
   15.6536    1.0808    4.1824 C   0  0  0  0  0
    9.3856    4.1230    0.5349 C   0  0  0  0  0
    5.2736   -1.7216    1.6428 C   0  0  0  0  0
    0.8390    1.7041    0.1747 H   0  0  0  0  0
    0.7238    0.2245    1.1269 H   0  0  0  0  0
    0.6213    0.1359   -0.6461 H   0  0  0  0  0
    2.6857   -1.1374    1.5104 H   0  0  0  0  0
    2.8321    2.0030   -1.4043 H   0  0  0  0  0
   11.0644   -1.4134   -0.5829 H   0  0  0  0  0
   10.3507   -3.7574   -1.0682 H   0  0  0  0  0
    7.9204   -4.2997   -1.1507 H   0  0  0  0  0
   11.6578    2.3764   -0.7487 H   0  0  0  0  0
   11.6886    0.6385   -0.5125 H   0  0  0  0  0
   11.5432    1.0064    1.8566 H   0  0  0  0  0
   13.7497    0.8713    0.7211 H   0  0  0  0  0
   13.9428    3.8494    1.4244 H   0  0  0  0  0
   13.4538    3.3474   -0.1999 H   0  0  0  0  0
   16.9866    3.7623   -0.4759 H   0  0  0  0  0
   15.9862    4.7606    0.6010 H   0  0  0  0  0
   15.4220    4.3707   -1.0568 H   0  0  0  0  0
   13.2611    0.7481    3.2288 H   0  0  0  0  0
   13.6569    2.4760    3.3304 H   0  0  0  0  0
   16.7130    0.8108    4.1797 H   0  0  0  0  0
   15.0940    0.2945    4.6986 H   0  0  0  0  0
   15.5372    2.0328    4.7097 H   0  0  0  0  0
    8.4955    4.7316    0.7232 H   0  0  0  0  0
    9.9029    4.5392   -0.3357 H   0  0  0  0  0
   10.0445    4.2059    1.4045 H   0  0  0  0  0
    6.2632   -1.4281    2.0044 H   0  0  0  0  0
    5.3396   -2.6691    1.1001 H   0  0  0  0  0
    4.6609   -1.8900    2.5360 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 36  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
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 12 13  2  0  0  0
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 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL245506

>  <PubChem CID>
21916237

>  <Formula>
C23H28ClN5O2

>  <Molecular Weight>
441.960000

>  <IUPAC Name>
N-[[4-(2-chloro-4,6-dimethylphenyl)-2-methylimidazo[1,2]imidazo[2,3-b]pyridin-1-yl]methyl]-1,3-dimethoxypropan-2-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)Cl)N2C3=C(C=CC=N3)N4C2=NC(=C4CNC(COC)COC)C)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)Cl)N2C3=C(C=CC=N3)N4C2=NC(=C4CNC(COC)COC)C)C

>  <InChI Std. ID>
InChI=1S/C23H28ClN5O2/c1-14-9-15(2)21(18(24)10-14)29-22-19(7-6-8-25-22)28-20(16(3)27-23(28)29)11-26-17(12-30-4)13-31-5/h6-10,17,26H,11-13H2,1-5H3

>  <InChI Key>
AKBFVFJQOIVWMW-UHFFFAOYSA-N

