
 CHEMBL2322442

 72 78  0  0  0  0  0  0  0  0999 V2000
    2.5712   -1.2061    0.6431 C   0  0  0  0  0
    2.5401   -0.1837   -0.4805 C   0  0  0  0  0
    2.9275    1.1877   -0.0198 C   0  0  0  0  0
    4.1942    1.4862    0.2515 N   0  0  0  0  0
    4.2119    2.8224    0.4205 C   0  0  0  0  0
    2.9734    3.3816    0.2756 C   0  0  0  0  0
    2.1125    2.3127    0.1035 N   0  0  0  0  0
    0.6525    2.4973    0.2047 C   0  0  0  0  0
    0.2524    2.7076    1.6856 C   0  0  0  0  0
    0.0381    1.2954    2.2598 C   0  0  0  0  0
   -0.4931    0.5903    1.0503 C   0  0  0  0  0
   -0.2298    1.3245   -0.1060 C   0  0  0  0  0
   -0.8161    0.9693   -1.3060 C   0  0  0  0  0
   -1.5648   -0.2147   -1.3563 C   0  0  0  0  0
   -1.6503   -1.0940   -0.2517 C   0  0  0  0  0
   -1.1343   -0.6358    0.9809 C   0  0  0  0  0
   -2.2499   -2.4554   -0.3575 C   0  0  0  0  0
   -3.0664   -2.9040    0.7131 C   0  0  0  0  0
   -3.6303   -4.1819    0.7472 C   0  0  0  0  0
   -3.4229   -5.0522   -0.3086 C   0  0  0  0  0
   -2.6482   -4.6419   -1.3897 C   0  0  0  0  0
   -2.0424   -3.3633   -1.4331 C   0  0  0  0  0
   -1.2080   -3.0885   -2.6060 C   0  0  0  0  0
   -1.4624   -3.5856   -3.8350 N   0  0  0  0  0
   -0.4378   -3.0678   -4.5227 N   0  0  0  0  0
    0.4101   -2.3046   -3.8275 N   0  0  0  0  0
   -0.0542   -2.3398   -2.5878 N   0  0  0  0  0
    2.7520    4.8057    0.3138 C   0  0  0  0  0
    1.6314    5.3033    0.2343 O   0  0  0  0  0
    3.9418    5.5659    0.4038 N   0  0  0  0  0
    5.1934    4.9694    0.6014 C   0  0  0  0  0
    5.3432    3.6329    0.6307 C   0  0  0  0  0
    3.8657    7.0087    0.1664 C   0  0  0  0  0
    4.2448    7.3858   -1.2896 C   0  0  0  0  0
    3.3386    6.7497   -2.3602 C   0  0  0  0  0
    1.9398    7.3598   -2.4012 C   0  0  0  0  0
    1.9952    8.8718   -2.5851 C   0  0  0  0  0
    2.8813    9.5387   -1.5370 C   0  0  0  0  0
    4.2741    8.9121   -1.4823 C   0  0  0  0  0
    2.2894   -2.1931    0.2621 H   0  0  0  0  0
    1.8867   -0.9494    1.4531 H   0  0  0  0  0
    3.5746   -1.2867    1.0764 H   0  0  0  0  0
    1.5872   -0.2060   -1.0034 H   0  0  0  0  0
    3.2769   -0.4942   -1.2330 H   0  0  0  0  0
    0.3767    3.3497   -0.4231 H   0  0  0  0  0
    0.9757    3.2772    2.2772 H   0  0  0  0  0
   -0.6979    3.2587    1.7226 H   0  0  0  0  0
    0.9799    0.8536    2.5970 H   0  0  0  0  0
   -0.6848    1.3130    3.0802 H   0  0  0  0  0
   -0.6943    1.5760   -2.1972 H   0  0  0  0  0
   -2.0360   -0.4776   -2.3023 H   0  0  0  0  0
   -1.2077   -1.2396    1.8811 H   0  0  0  0  0
   -3.2745   -2.2446    1.5550 H   0  0  0  0  0
   -4.2297   -4.4887    1.6006 H   0  0  0  0  0
   -3.8558   -6.0482   -0.2936 H   0  0  0  0  0
   -2.4964   -5.3440   -2.2099 H   0  0  0  0  0
   -0.3045   -3.2460   -5.5152 H   0  0  0  0  0
    6.0446    5.6346    0.7156 H   0  0  0  0  0
    6.3097    3.1680    0.7866 H   0  0  0  0  0
    4.5482    7.5015    0.8693 H   0  0  0  0  0
    2.8592    7.3660    0.4105 H   0  0  0  0  0
    5.2635    7.0153   -1.4665 H   0  0  0  0  0
    3.2696    5.6656   -2.2281 H   0  0  0  0  0
    3.8079    6.8968   -3.3427 H   0  0  0  0  0
    1.3687    6.9107   -3.2227 H   0  0  0  0  0
    1.3951    7.1308   -1.4811 H   0  0  0  0  0
    2.3795    9.1010   -3.5866 H   0  0  0  0  0
    0.9828    9.2864   -2.5303 H   0  0  0  0  0
    2.9713   10.6071   -1.7656 H   0  0  0  0  0
    2.4026    9.4680   -0.5532 H   0  0  0  0  0
    4.7928    9.1354   -2.4240 H   0  0  0  0  0
    4.8621    9.3855   -0.6867 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  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 32  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 37  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
 38 39  1  0  0  0
 38 69  1  0  0  0
 38 70  1  0  0  0
 39 71  1  0  0  0
 39 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2322442

>  <PubChem CID>
71521300

>  <Formula>
C31H33N7O

>  <Molecular Weight>
519.653000

>  <IUPAC Name>
5-(cyclohexylmethyl)-2-ethyl-3-[(1S)-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-c]pyridin-4-one

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(N1C3CCC4=C3C=CC(=C4)C5=CC=CC=C5C6=NNN=N6)C(=O)N(C=C2)CC7CCCCC7

>  <Isomeric SMILES>
CCC1=NC2=C(N1[C@H]3CCC4=C3C=CC(=C4)C5=CC=CC=C5C6=NNN=N6)C(=O)N(C=C2)CC7CCCCC7

>  <InChI Std. ID>
InChI=1S/C31H33N7O/c1-2-28-32-26-16-17-37(19-20-8-4-3-5-9-20)31(39)29(26)38(28)27-15-13-22-18-21(12-14-24(22)27)23-10-6-7-11-25(23)30-33-35-36-34-30/h6-7,10-12,14,16-18,20,27H,2-5,8-9,13,15,19H2,1H3,(H,33,34,35,36)/t27-/m0/s1

>  <InChI Key>
APNCHNPXBSTDKE-MHZLTWQESA-N

