
 CHEMBL42397

 68 73  0  0  0  0  0  0  0  0999 V2000
    3.7051   -1.4837    2.9728 C   0  0  0  0  0
    3.4838   -0.7064    1.6867 C   0  0  0  0  0
    4.2355    0.6270    1.6875 C   0  0  0  0  0
    3.9343    1.4078    0.4118 C   0  0  0  0  0
    4.7055    2.6835    0.3108 C   0  0  0  0  0
    5.9593    2.7555   -0.1163 N   0  0  0  0  0
    6.1828    4.0788   -0.2767 C   0  0  0  0  0
    5.0811    4.8421   -0.0042 C   0  0  0  0  0
    4.1914    3.9544    0.5542 N   0  0  0  0  0
    2.9851    4.3033    1.2976 C   0  0  0  0  0
    3.3087    4.7287    2.7164 C   0  0  0  0  0
    3.8528    5.9908    2.9774 C   0  0  0  0  0
    4.2945    6.3417    4.2528 C   0  0  0  0  0
    4.1599    5.4675    5.3401 C   0  0  0  0  0
    3.5171    4.2432    5.1006 C   0  0  0  0  0
    3.1163    3.8693    3.8059 C   0  0  0  0  0
    4.6892    5.8670    6.6661 C   0  0  0  0  0
    4.3244    7.1431    7.1628 C   0  0  0  0  0
    4.8239    7.6458    8.3650 C   0  0  0  0  0
    5.6929    6.8770    9.1225 C   0  0  0  0  0
    6.0534    5.6065    8.6758 C   0  0  0  0  0
    5.5718    5.0863    7.4527 C   0  0  0  0  0
    6.0511    3.7622    7.0639 C   0  0  0  0  0
    6.2945    2.7685    7.9426 N   0  0  0  0  0
    6.7163    1.8101    7.1061 N   0  0  0  0  0
    6.7564    2.1337    5.8130 N   0  0  0  0  0
    6.3487    3.3943    5.7727 N   0  0  0  0  0
    5.0295    6.2627   -0.2352 C   0  0  0  0  0
    4.0019    6.9263   -0.1180 O   0  0  0  0  0
    6.2732    6.8191   -0.6155 N   0  0  0  0  0
    7.4067    6.0280   -0.8495 C   0  0  0  0  0
    7.3788    4.6898   -0.7083 C   0  0  0  0  0
    6.3523    8.2635   -0.8065 C   0  0  0  0  0
    6.1398    8.6733   -2.2448 C   0  0  0  0  0
    4.8425    8.8524   -2.7482 C   0  0  0  0  0
    4.6422    9.2134   -4.0802 C   0  0  0  0  0
    5.7353    9.3937   -4.9249 C   0  0  0  0  0
    7.0284    9.2130   -4.4392 C   0  0  0  0  0
    7.2312    8.8539   -3.1059 C   0  0  0  0  0
    3.3421   -0.9200    3.8379 H   0  0  0  0  0
    4.7667   -1.7027    3.1229 H   0  0  0  0  0
    3.1635   -2.4346    2.9365 H   0  0  0  0  0
    2.4097   -0.5293    1.5565 H   0  0  0  0  0
    3.8146   -1.3166    0.8377 H   0  0  0  0  0
    5.3136    0.4411    1.7716 H   0  0  0  0  0
    3.9475    1.2151    2.5648 H   0  0  0  0  0
    2.8589    1.5907    0.3191 H   0  0  0  0  0
    4.2049    0.7903   -0.4554 H   0  0  0  0  0
    2.3125    3.4404    1.3018 H   0  0  0  0  0
    2.4655    5.1003    0.7566 H   0  0  0  0  0
    3.9716    6.7245    2.1891 H   0  0  0  0  0
    4.7726    7.3112    4.3801 H   0  0  0  0  0
    3.3558    3.5421    5.9169 H   0  0  0  0  0
    2.6705    2.8878    3.6641 H   0  0  0  0  0
    3.6380    7.7698    6.5935 H   0  0  0  0  0
    4.5352    8.6384    8.7013 H   0  0  0  0  0
    6.0938    7.2606   10.0568 H   0  0  0  0  0
    6.7397    5.0182    9.2839 H   0  0  0  0  0
    6.9917    0.8892    7.4350 H   0  0  0  0  0
    8.3121    6.5392   -1.1596 H   0  0  0  0  0
    8.2518    4.0763   -0.8938 H   0  0  0  0  0
    7.3275    8.6176   -0.4480 H   0  0  0  0  0
    5.6084    8.7642   -0.1735 H   0  0  0  0  0
    3.9783    8.7064   -2.1010 H   0  0  0  0  0
    3.6320    9.3481   -4.4581 H   0  0  0  0  0
    5.5779    9.6705   -5.9644 H   0  0  0  0  0
    7.8800    9.3482   -5.1006 H   0  0  0  0  0
    8.2469    8.7131   -2.7449 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7 32  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
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 31 32  2  0  0  0
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 33 34  1  0  0  0
 33 62  1  0  0  0
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 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 64  1  0  0  0
 36 37  2  0  0  0
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 37 38  1  0  0  0
 37 66  1  0  0  0
 38 39  2  0  0  0
 38 67  1  0  0  0
 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42397

>  <PubChem CID>
9806554

>  <Formula>
C31H29N7O

>  <Molecular Weight>
515.621000

>  <IUPAC Name>
5-benzyl-2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridin-4-one

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)N(C=C2)CC6=CC=CC=C6

>  <Isomeric SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)N(C=C2)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C31H29N7O/c1-2-3-13-28-32-27-18-19-37(20-22-9-5-4-6-10-22)31(39)29(27)38(28)21-23-14-16-24(17-15-23)25-11-7-8-12-26(25)30-33-35-36-34-30/h4-12,14-19H,2-3,13,20-21H2,1H3,(H,33,34,35,36)

>  <InChI Key>
ABXPQQANEFDOLU-UHFFFAOYSA-N

