
 UNII-23B5RBZGBD

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.3994    0.3392   -4.1893 C   0  0  0  0  0
    4.7058    0.9665   -4.6493 C   0  0  0  0  0
    4.9813    2.2637   -3.9338 C   0  0  0  0  0
    4.5051    3.3884   -4.5111 N   0  0  0  0  0
    4.7036    4.5629   -3.8924 C   0  0  0  0  0
    4.1997    5.7145   -4.4835 C   0  0  0  0  0
    4.3647    6.9751   -3.9054 C   0  0  0  0  0
    5.0538    7.0954   -2.7067 C   0  0  0  0  0
    5.5652    5.9537   -2.0920 C   0  0  0  0  0
    5.3947    4.6731   -2.6684 C   0  0  0  0  0
    5.8833    3.4832   -2.0816 C   0  0  0  0  0
    5.6585    2.2680   -2.7202 C   0  0  0  0  0
    6.5000    3.6183   -0.8635 O   0  0  0  0  0
    7.3904    2.6108   -0.3891 C   0  0  0  0  0
    8.8222    3.0100   -0.6454 C   0  0  0  0  0
    9.5308    3.7529    0.3054 C   0  0  0  0  0
   10.8489    4.1487    0.0593 C   0  0  0  0  0
   11.4973    3.8177   -1.1422 C   0  0  0  0  0
   10.7823    3.0606   -2.0837 C   0  0  0  0  0
    9.4578    2.6738   -1.8461 C   0  0  0  0  0
   12.8906    4.2516   -1.3852 C   0  0  0  0  0
   13.8812    3.8595   -0.4559 C   0  0  0  0  0
   15.2207    4.2243   -0.6074 C   0  0  0  0  0
   15.6098    4.9842   -1.7013 C   0  0  0  0  0
   14.6578    5.3775   -2.6406 C   0  0  0  0  0
   13.2980    5.0294   -2.4962 C   0  0  0  0  0
   12.3682    5.5178   -3.5086 C   0  0  0  0  0
   12.6501    5.5679   -4.8255 N   0  0  0  0  0
   11.5046    6.0862   -5.2908 N   0  0  0  0  0
   10.5757    6.3774   -4.3772 N   0  0  0  0  0
   11.1212    6.0220   -3.2227 N   0  0  0  0  0
    3.2194   -0.5973   -4.7266 H   0  0  0  0  0
    2.5518    1.0072   -4.3769 H   0  0  0  0  0
    3.4202    0.1166   -3.1171 H   0  0  0  0  0
    4.6603    1.1542   -5.7287 H   0  0  0  0  0
    5.5359    0.2682   -4.4898 H   0  0  0  0  0
    3.6602    5.6261   -5.4236 H   0  0  0  0  0
    3.9579    7.8552   -4.3958 H   0  0  0  0  0
    5.1973    8.0710   -2.2504 H   0  0  0  0  0
    6.1093    6.0611   -1.1557 H   0  0  0  0  0
    5.9646    1.3199   -2.3012 H   0  0  0  0  0
    7.1976    1.6036   -0.7663 H   0  0  0  0  0
    7.2305    2.5370    0.6939 H   0  0  0  0  0
    9.0582    4.0416    1.2416 H   0  0  0  0  0
   11.3660    4.7392    0.8132 H   0  0  0  0  0
   11.2467    2.7790   -3.0267 H   0  0  0  0  0
    8.9250    2.1189   -2.6145 H   0  0  0  0  0
   13.6061    3.2486    0.4032 H   0  0  0  0  0
   15.9562    3.9102    0.1288 H   0  0  0  0  0
   16.6500    5.2735   -1.8262 H   0  0  0  0  0
   14.9781    5.9769   -3.4920 H   0  0  0  0  0
   11.3491    6.2545   -6.2806 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 12  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  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 52  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
UNII-23B5RBZGBD

>  <PubChem CID>
132562

>  <Formula>
C25H21N5O

>  <Molecular Weight>
407.477000

>  <IUPAC Name>
2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=CC=CC=C2C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCC1=NC2=CC=CC=C2C(=C1)OCC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H21N5O/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/h3-15H,2,16H2,1H3,(H,27,28,29,30)

>  <InChI Key>
FSJCYXPMWQPVOS-UHFFFAOYSA-N

