
 AC1LRY9S

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.0239    4.4703    6.5358 C   0  0  0  0  0
    5.1916    3.6832    5.5326 C   0  0  0  0  0
    5.4825    4.0681    4.1037 C   0  0  0  0  0
    6.0606    3.1508    3.2216 C   0  0  0  0  0
    6.3297    3.5135    1.8973 C   0  0  0  0  0
    6.0234    4.7965    1.4273 C   0  0  0  0  0
    5.4384    5.7086    2.3039 C   0  0  0  0  0
    5.1702    5.3476    3.6297 C   0  0  0  0  0
    6.3487    5.0827    0.0842 N   0  0  0  0  0
    6.1578    6.2775   -0.5952 C   0  0  0  0  0
    5.6073    7.2836   -0.1556 O   0  0  0  0  0
    6.7001    6.2607   -2.0045 C   0  0  0  0  0
    8.0876    6.6469   -1.9995 N   0  0  0  0  0
    8.5579    7.7035   -2.6894 N   0  0  0  0  0
    9.8624    7.6394   -2.3682 C   0  0  0  0  0
   10.1556    6.5489   -1.5850 N   0  0  0  0  0
    9.0248    5.8815   -1.4142 N   0  0  0  0  0
   10.8572    8.6349   -2.7453 C   0  0  0  0  0
   12.2169    8.3589   -2.9924 C   0  0  0  0  0
   13.1257    9.4346   -3.1296 C   0  0  0  0  0
   12.6945   10.7673   -3.0875 C   0  0  0  0  0
   11.3390   11.0319   -2.9128 C   0  0  0  0  0
   10.4366    9.9812   -2.7319 C   0  0  0  0  0
   13.6770   11.8830   -3.2934 C   0  0  0  0  0
   12.7460    7.0514   -3.1742 N   0  0  0  0  0
   12.1441    5.8865   -3.5859 C   0  0  0  0  0
   13.0410    4.9284   -3.6601 N   0  0  0  0  0
   14.2314    5.5095   -3.3256 N   0  0  0  0  0
   14.0758    6.7997   -3.0685 N   0  0  0  0  0
    5.8049    4.1329    7.5538 H   0  0  0  0  0
    5.8075    5.5423    6.4858 H   0  0  0  0  0
    7.0950    4.3343    6.3543 H   0  0  0  0  0
    4.1239    3.8363    5.7310 H   0  0  0  0  0
    5.3815    2.6130    5.6793 H   0  0  0  0  0
    6.3106    2.1470    3.5560 H   0  0  0  0  0
    6.7850    2.7729    1.2440 H   0  0  0  0  0
    5.1851    6.7186    1.9978 H   0  0  0  0  0
    4.7158    6.0827    4.2910 H   0  0  0  0  0
    6.8504    4.3451   -0.3980 H   0  0  0  0  0
    6.1335    6.9640   -2.6233 H   0  0  0  0  0
    6.6204    5.2657   -2.4540 H   0  0  0  0  0
   14.1846    9.2460   -3.3117 H   0  0  0  0  0
   10.9727   12.0568   -2.8917 H   0  0  0  0  0
    9.3915   10.2275   -2.5459 H   0  0  0  0  0
   13.9373   11.9611   -4.3537 H   0  0  0  0  0
   14.5878   11.7040   -2.7124 H   0  0  0  0  0
   13.2634   12.8427   -2.9660 H   0  0  0  0  0
   11.1051    5.7914   -3.8513 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
M  END

>  <Chemical Name>
AC1LRY9S

>  <PubChem CID>
1455346

>  <Formula>
C19H19N9O

>  <Molecular Weight>
389.423000

>  <IUPAC Name>
N-(4-ethylphenyl)-2-[5-[4-methyl-2-(tetrazol-1-yl)phenyl]tetrazol-2-yl]acetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=CC=C(C=C1)NC(=O)CN2N=C(N=N2)C3=C(C=C(C=C3)C)N4C=NN=N4

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)NC(=O)CN2N=C(N=N2)C3=C(C=C(C=C3)C)N4C=NN=N4

>  <InChI Std. ID>
InChI=1S/C19H19N9O/c1-3-14-5-7-15(8-6-14)21-18(29)11-28-23-19(22-25-28)16-9-4-13(2)10-17(16)27-12-20-24-26-27/h4-10,12H,3,11H2,1-2H3,(H,21,29)

>  <InChI Key>
AAFOVPUUTGEHOG-UHFFFAOYSA-N

