
 3-[Azepan-1-yl-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.8541    4.7077    1.1463 C   0  0  0  0  0
    3.2458    3.4372    1.7648 C   0  0  0  0  0
    4.2265    2.8997    2.8461 C   0  0  0  0  0
    1.9684    3.8199    2.5357 C   0  0  0  0  0
    3.0624    2.4314    0.7059 N   0  0  0  0  0
    2.0504    2.1325   -0.1889 C   0  0  0  0  0
    2.4668    1.1165   -0.9315 N   0  0  0  0  0
    3.7354    0.8263   -0.5436 N   0  0  0  0  0
    4.1183    1.6274    0.4297 N   0  0  0  0  0
    0.6979    2.7955   -0.3441 C   0  0  0  0  0
    0.6606    3.5815   -1.6669 C   0  0  0  0  0
    0.4438    4.9720   -1.6532 C   0  0  0  0  0
    0.3837    5.6977   -2.8442 C   0  0  0  0  0
    0.5519    5.0487   -4.0671 C   0  0  0  0  0
    0.7716    3.6684   -4.1052 C   0  0  0  0  0
    0.8131    2.9385   -2.9111 C   0  0  0  0  0
    0.9534    3.0096   -5.3676 C   0  0  0  0  0
    1.0974    2.5026   -6.4003 N   0  0  0  0  0
   -0.4591    1.8320   -0.1955 N   0  0  0  0  0
   -0.3306    1.0865    1.0742 C   0  0  0  0  0
   -1.4402    0.1116    1.4842 C   0  0  0  0  0
   -2.6908    0.8200    1.9860 C   0  0  0  0  0
   -3.6296    1.2823    0.8827 C   0  0  0  0  0
   -2.9706    1.6188   -0.4483 C   0  0  0  0  0
   -1.7499    2.5354   -0.3359 C   0  0  0  0  0
    3.1881    5.1403    0.3914 H   0  0  0  0  0
    4.8116    4.4953    0.6565 H   0  0  0  0  0
    4.0357    5.4720    1.9109 H   0  0  0  0  0
    5.2275    2.7120    2.4412 H   0  0  0  0  0
    3.8573    1.9599    3.2755 H   0  0  0  0  0
    4.3495    3.6149    3.6678 H   0  0  0  0  0
    1.3166    4.4837    1.9638 H   0  0  0  0  0
    2.2106    4.3807    3.4473 H   0  0  0  0  0
    1.4069    2.9347    2.8444 H   0  0  0  0  0
    0.5693    3.5311    0.4456 H   0  0  0  0  0
    0.3008    5.5008   -0.7130 H   0  0  0  0  0
    0.2028    6.7700   -2.8206 H   0  0  0  0  0
    0.5082    5.6254   -4.9894 H   0  0  0  0  0
    0.9675    1.8593   -2.9434 H   0  0  0  0  0
   -0.1917    1.7930    1.9000 H   0  0  0  0  0
    0.5773    0.4738    1.0262 H   0  0  0  0  0
   -1.6668   -0.5975    0.6802 H   0  0  0  0  0
   -1.0482   -0.4901    2.3152 H   0  0  0  0  0
   -3.2469    0.1461    2.6496 H   0  0  0  0  0
   -2.4063    1.6779    2.6087 H   0  0  0  0  0
   -4.3823    0.5044    0.7042 H   0  0  0  0  0
   -4.1858    2.1565    1.2451 H   0  0  0  0  0
   -2.7095    0.7002   -0.9891 H   0  0  0  0  0
   -3.7261    2.1148   -1.0719 H   0  0  0  0  0
   -1.7510    3.0925   -1.2787 H   0  0  0  0  0
   -1.8882    3.2752    0.4624 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
 10 19  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 39  1  0  0  0
 17 18  3  0  0  0
 19 25  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
3-[Azepan-1-yl-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile

>  <PubChem CID>
3229272

>  <Formula>
C19H26N6

>  <Molecular Weight>
338.459000

>  <IUPAC Name>
3-[azepan-1-yl-(1-tert-butyltetrazol-5-yl)methyl]benzonitrile

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=CC=CC(=C2)C#N)N3CCCCCC3

>  <Isomeric SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=CC=CC(=C2)C#N)N3CCCCCC3

>  <InChI Std. ID>
InChI=1S/C19H26N6/c1-19(2,3)25-18(21-22-23-25)17(24-11-6-4-5-7-12-24)16-10-8-9-15(13-16)14-20/h8-10,13,17H,4-7,11-12H2,1-3H3

>  <InChI Key>
AAHBQAFTBVEAOZ-UHFFFAOYSA-N

