
 CHEMBL52021

 48 49  0  0  0  0  0  0  0  0999 V2000
    2.3827    5.9776    0.1136 C   0  0  0  0  0
    2.6583    4.9281   -0.9548 C   0  0  0  0  0
    1.5166    3.9487   -1.1323 C   0  0  0  0  0
    1.2302    2.9632   -0.1661 C   0  0  0  0  0
    0.1566    2.0918   -0.3782 C   0  0  0  0  0
   -0.5899    2.1583   -1.5545 C   0  0  0  0  0
   -0.3193    3.1262   -2.5250 C   0  0  0  0  0
    0.7314    4.0257   -2.3038 C   0  0  0  0  0
   -1.1442    3.1712   -3.7662 C   0  0  0  0  0
   -1.8309    2.1923   -4.0626 O   0  0  0  0  0
   -1.1341    4.4121   -4.6176 C   0  0  0  0  0
   -1.5807    1.2199   -1.6875 O   0  0  0  0  0
    2.0694    2.9106    0.9199 O   0  0  0  0  0
    1.7904    1.9359    1.9271 C   0  0  0  0  0
    3.0188    1.7246    2.8110 C   0  0  0  0  0
    3.5396    2.9645    3.5376 C   0  0  0  0  0
    2.5641    3.5248    4.5746 C   0  0  0  0  0
    3.2361    4.6182    5.4100 C   0  0  0  0  0
    2.2684    5.2443    6.4162 C   0  0  0  0  0
    2.9056    6.2862    7.2597 C   0  0  0  0  0
    2.5780    6.4980    8.5435 N   0  0  0  0  0
    3.3976    7.5256    8.8200 N   0  0  0  0  0
    4.1781    7.9396    7.8142 N   0  0  0  0  0
    3.8629    7.1503    6.7972 N   0  0  0  0  0
    3.1798    6.7288    0.1172 H   0  0  0  0  0
    2.3419    5.5340    1.1130 H   0  0  0  0  0
    1.4320    6.4903   -0.0665 H   0  0  0  0  0
    3.5788    4.3797   -0.7204 H   0  0  0  0  0
    2.8545    5.4430   -1.9043 H   0  0  0  0  0
   -0.1232    1.3277    0.3385 H   0  0  0  0  0
    0.9734    4.7827   -3.0454 H   0  0  0  0  0
   -1.2410    5.3053   -3.9959 H   0  0  0  0  0
   -1.9913    4.3818   -5.2986 H   0  0  0  0  0
   -0.2161    4.4571   -5.2086 H   0  0  0  0  0
   -1.9252    1.2741   -2.6083 H   0  0  0  0  0
    1.5723    0.9604    1.4796 H   0  0  0  0  0
    0.9299    2.2629    2.5218 H   0  0  0  0  0
    3.8336    1.3507    2.1785 H   0  0  0  0  0
    2.7974    0.9388    3.5434 H   0  0  0  0  0
    3.8003    3.7442    2.8129 H   0  0  0  0  0
    4.4726    2.6838    4.0439 H   0  0  0  0  0
    2.2194    2.7207    5.2363 H   0  0  0  0  0
    1.6818    3.9357    4.0713 H   0  0  0  0  0
    3.6308    5.3938    4.7421 H   0  0  0  0  0
    4.0966    4.1938    5.9441 H   0  0  0  0  0
    1.8561    4.4567    7.0595 H   0  0  0  0  0
    1.4241    5.6961    5.8822 H   0  0  0  0  0
    3.4250    7.9682    9.7339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 31  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL52021

>  <PubChem CID>
14820122

>  <Formula>
C17H24N4O3

>  <Molecular Weight>
332.404000

>  <IUPAC Name>
1-[5-ethyl-2-hydroxy-4-[6-(2H-tetrazol-5-yl)hexoxy]phenyl]ethanone

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCCC2=NNN=N2

>  <Isomeric SMILES>
CCC1=C(C=C(C(=C1)C(=O)C)O)OCCCCCCC2=NNN=N2

>  <InChI Std. ID>
InChI=1S/C17H24N4O3/c1-3-13-10-14(12(2)22)15(23)11-16(13)24-9-7-5-4-6-8-17-18-20-21-19-17/h10-11,23H,3-9H2,1-2H3,(H,18,19,20,21)

>  <InChI Key>
CDVSNGIWOGPTTC-UHFFFAOYSA-N

