
 CHEMBL167923

 63 65  0  0  0  0  0  0  0  0999 V2000
    2.0269   -0.4146   -1.1156 C   0  0  0  0  0
    2.7847    0.0634    0.1152 C   0  0  0  0  0
    3.2291    1.5008   -0.0338 C   0  0  0  0  0
    2.3849    2.5715    0.2944 C   0  0  0  0  0
    2.8330    3.8795    0.1046 C   0  0  0  0  0
    4.0949    4.1222   -0.4556 C   0  0  0  0  0
    4.9587    3.0754   -0.8223 C   0  0  0  0  0
    4.4989    1.7659   -0.5823 C   0  0  0  0  0
    6.2809    3.2877   -1.4619 C   0  0  0  0  0
    7.1863    4.2596   -1.0019 C   0  0  0  0  0
    8.4164    4.4779   -1.6352 C   0  0  0  0  0
    8.7881    3.6788   -2.7139 C   0  0  0  0  0
    7.9183    2.6950   -3.1789 C   0  0  0  0  0
    6.6764    2.5118   -2.5668 C   0  0  0  0  0
    9.1839    5.4777   -1.0987 O   0  0  0  0  0
   10.0970    6.0965   -1.9993 C   0  0  0  0  0
    4.4746    5.4234   -0.6730 O   0  0  0  0  0
    1.1620    2.2384    0.8142 O   0  0  0  0  0
    0.0766    3.1537    0.6519 C   0  0  0  0  0
   -0.4518    3.1356   -0.7821 C   0  0  0  0  0
   -1.6054    4.1191   -0.9724 C   0  0  0  0  0
   -2.1668    4.0425   -2.3959 C   0  0  0  0  0
   -3.2777    5.0783   -2.6117 C   0  0  0  0  0
   -3.9770    5.0470   -4.0036 C   0  0  0  0  0
   -2.9446    5.2146   -5.1406 C   0  0  0  0  0
   -4.6894    3.6927   -4.2170 C   0  0  0  0  0
   -4.9937    6.1659   -4.0466 C   0  0  0  0  0
   -4.7203    7.4188   -4.4493 N   0  0  0  0  0
   -5.9224    7.9857   -4.2672 N   0  0  0  0  0
   -6.8783    7.1906   -3.7742 N   0  0  0  0  0
   -6.2885    6.0136   -3.6196 N   0  0  0  0  0
    1.7281   -1.4615   -0.9955 H   0  0  0  0  0
    2.6459   -0.3408   -2.0171 H   0  0  0  0  0
    1.1213    0.1784   -1.2836 H   0  0  0  0  0
    3.6597   -0.5790    0.2764 H   0  0  0  0  0
    2.1637   -0.0543    1.0102 H   0  0  0  0  0
    2.2153    4.7226    0.3828 H   0  0  0  0  0
    5.1423    0.9232   -0.8322 H   0  0  0  0  0
    6.9288    4.8785   -0.1450 H   0  0  0  0  0
    9.7504    3.7924   -3.2031 H   0  0  0  0  0
    8.2032    2.0718   -4.0225 H   0  0  0  0  0
    6.0083    1.7539   -2.9716 H   0  0  0  0  0
   10.4860    6.9965   -1.5144 H   0  0  0  0  0
    9.5989    6.4051   -2.9262 H   0  0  0  0  0
   10.9455    5.4401   -2.2103 H   0  0  0  0  0
    3.7849    6.0216   -0.3464 H   0  0  0  0  0
    0.3282    4.1605    1.0000 H   0  0  0  0  0
   -0.7183    2.8026    1.3212 H   0  0  0  0  0
   -0.7751    2.1171   -1.0303 H   0  0  0  0  0
    0.3533    3.3732   -1.4869 H   0  0  0  0  0
   -1.2533    5.1376   -0.7676 H   0  0  0  0  0
   -2.4027    3.8998   -0.2519 H   0  0  0  0  0
   -2.5490    3.0313   -2.5689 H   0  0  0  0  0
   -1.3530    4.2136   -3.1088 H   0  0  0  0  0
   -2.8505    6.0780   -2.4475 H   0  0  0  0  0
   -4.0374    4.9479   -1.8283 H   0  0  0  0  0
   -2.3284    6.1093   -4.9941 H   0  0  0  0  0
   -3.4411    5.3123   -6.1140 H   0  0  0  0  0
   -2.2699    4.3547   -5.2080 H   0  0  0  0  0
   -5.3685    3.4629   -3.3875 H   0  0  0  0  0
   -3.9780    2.8649   -4.3025 H   0  0  0  0  0
   -5.2874    3.7020   -5.1367 H   0  0  0  0  0
   -6.1009    8.9626   -4.4866 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  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 26 62  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 63  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL167923

>  <PubChem CID>
10812265

>  <Formula>
C24H32N4O3

>  <Molecular Weight>
424.545000

>  <IUPAC Name>
4-ethyl-2-(3-methoxyphenyl)-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]phenol

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C2=CC(=CC=C2)OC)O)OCCCCCC(C)(C)C3=NNN=N3

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C2=CC(=CC=C2)OC)O)OCCCCCC(C)(C)C3=NNN=N3

>  <InChI Std. ID>
InChI=1S/C24H32N4O3/c1-5-17-15-20(18-10-9-11-19(14-18)30-4)21(29)16-22(17)31-13-8-6-7-12-24(2,3)23-25-27-28-26-23/h9-11,14-16,29H,5-8,12-13H2,1-4H3,(H,25,26,27,28)

>  <InChI Key>
AGSKUUCGHXGOIF-UHFFFAOYSA-N

