
 CHEMBL418226

 56 60  0  0  0  0  0  0  0  0999 V2000
    6.1519    0.1840   -4.9596 C   0  0  0  0  0
    4.9083    0.7170   -4.2652 C   0  0  0  0  0
    5.1717    2.0482   -3.6129 C   0  0  0  0  0
    4.9678    3.1482   -4.3704 N   0  0  0  0  0
    5.1969    4.3609   -3.8111 C   0  0  0  0  0
    5.6783    4.5192   -2.5073 C   0  0  0  0  0
    5.9033    5.8885   -1.9141 C   0  0  0  0  0
    5.9133    7.0165   -2.9463 C   0  0  0  0  0
    4.7661    6.8506   -3.9331 C   0  0  0  0  0
    4.9313    5.5456   -4.7034 C   0  0  0  0  0
    5.8878    3.3618   -1.7421 C   0  0  0  0  0
    5.6172    2.1158   -2.2986 C   0  0  0  0  0
    6.2567    3.5501   -0.4365 O   0  0  0  0  0
    7.1257    2.5908    0.1695 C   0  0  0  0  0
    8.5449    3.1022    0.1704 C   0  0  0  0  0
    8.9135    4.1610    1.0086 C   0  0  0  0  0
   10.2167    4.6644    0.9837 C   0  0  0  0  0
   11.1911    4.1263    0.1254 C   0  0  0  0  0
   10.8179    3.0443   -0.6891 C   0  0  0  0  0
    9.5083    2.5497   -0.6808 C   0  0  0  0  0
   12.5583    4.6921    0.0972 C   0  0  0  0  0
   13.2752    4.7603    1.3136 C   0  0  0  0  0
   14.5653    5.2908    1.3822 C   0  0  0  0  0
   15.1813    5.7586    0.2306 C   0  0  0  0  0
   14.5057    5.6920   -0.9868 C   0  0  0  0  0
   13.1963    5.1715   -1.0729 C   0  0  0  0  0
   12.5593    5.1763   -2.3856 C   0  0  0  0  0
   13.2056    4.8918   -3.5324 N   0  0  0  0  0
   12.2029    5.0413   -4.4108 N   0  0  0  0  0
   11.0245    5.4116   -3.9026 N   0  0  0  0  0
   11.2426    5.5108   -2.5988 N   0  0  0  0  0
    5.9394   -0.7820   -5.4286 H   0  0  0  0  0
    6.9747    0.0440   -4.2505 H   0  0  0  0  0
    6.4953    0.8722   -5.7398 H   0  0  0  0  0
    4.5556   -0.0044   -3.5189 H   0  0  0  0  0
    4.0999    0.8286   -4.9976 H   0  0  0  0  0
    5.1024    6.0786   -1.1881 H   0  0  0  0  0
    6.8563    5.9118   -1.3728 H   0  0  0  0  0
    5.8396    7.9837   -2.4372 H   0  0  0  0  0
    6.8665    7.0133   -3.4912 H   0  0  0  0  0
    4.7427    7.6931   -4.6339 H   0  0  0  0  0
    3.8104    6.8529   -3.3933 H   0  0  0  0  0
    5.7695    5.6351   -5.4043 H   0  0  0  0  0
    4.0271    5.3614   -5.2966 H   0  0  0  0  0
    5.7083    1.1987   -1.7313 H   0  0  0  0  0
    7.0782    1.5901   -0.2675 H   0  0  0  0  0
    6.7969    2.4716    1.2086 H   0  0  0  0  0
    8.1792    4.6136    1.6717 H   0  0  0  0  0
   10.4625    5.5026    1.6299 H   0  0  0  0  0
   11.5419    2.5893   -1.3619 H   0  0  0  0  0
    9.2469    1.7396   -1.3563 H   0  0  0  0  0
   12.8223    4.3861    2.2315 H   0  0  0  0  0
   15.0853    5.3347    2.3362 H   0  0  0  0  0
   16.1843    6.1752    0.2749 H   0  0  0  0  0
   15.0022    6.0657   -1.8824 H   0  0  0  0  0
   12.3277    4.8871   -5.4071 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  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL418226

>  <PubChem CID>
9887844

>  <Formula>
C25H25N5O

>  <Molecular Weight>
411.509000

>  <IUPAC Name>
2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-5,6,7,8-tetrahydroquinoline

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(CCCC2)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCC1=NC2=C(CCCC2)C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H25N5O/c1-2-19-15-24(22-9-5-6-10-23(22)26-19)31-16-17-11-13-18(14-12-17)20-7-3-4-8-21(20)25-27-29-30-28-25/h3-4,7-8,11-15H,2,5-6,9-10,16H2,1H3,(H,27,28,29,30)

>  <InChI Key>
AWZMTWHHQXOWQR-UHFFFAOYSA-N

