
 BDBM85718

 61 62  0  0  0  0  0  0  0  0999 V2000
    8.8757   -2.9445    5.1094 C   0  0  0  0  0
    9.1592   -1.8666    4.0752 C   0  0  0  0  0
    7.8706   -1.2032    3.5900 C   0  0  0  0  0
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    6.8621    0.5019    2.0251 C   0  0  0  0  0
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    9.2059   -0.3388   -2.6728 C   0  0  0  0  0
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    5.6972   -1.6108   -3.4161 C   0  0  0  0  0
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    3.7906   -4.9312   -2.6192 C   0  0  0  0  0
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    4.7358   -8.1247   -0.7030 C   0  0  0  0  0
    4.3996   -8.3152    0.5811 N   0  0  0  0  0
    5.3773   -9.1619    0.9453 N   0  0  0  0  0
    6.2585   -9.4848   -0.0100 N   0  0  0  0  0
    5.8533   -8.8185   -1.0818 N   0  0  0  0  0
    7.7442   -2.4434   -5.1900 O   0  0  0  0  0
    9.7308   -1.0882   -1.5771 O   0  0  0  0  0
    5.8153    2.1370    0.5918 O   0  0  0  0  0
    9.8114   -3.4009    5.4472 H   0  0  0  0  0
    8.2453   -3.7347    4.6890 H   0  0  0  0  0
    8.3661   -2.5262    5.9832 H   0  0  0  0  0
    9.6902   -2.3149    3.2274 H   0  0  0  0  0
    9.8237   -1.1125    4.5125 H   0  0  0  0  0
    7.3506   -0.7420    4.4383 H   0  0  0  0  0
    7.2002   -1.9667    3.1763 H   0  0  0  0  0
    8.6895   -0.6179    1.6902 H   0  0  0  0  0
    8.8180    0.6284    2.9340 H   0  0  0  0  0
    6.3424    0.9788    2.8665 H   0  0  0  0  0
    6.1768   -0.2780    1.6657 H   0  0  0  0  0
    7.7085    2.3588    1.2873 H   0  0  0  0  0
    8.7918    0.9404   -0.2809 H   0  0  0  0  0
    5.9759    0.5581   -1.4176 H   0  0  0  0  0
    7.3977    0.5046   -3.4785 H   0  0  0  0  0
    9.7490    0.6088   -2.7376 H   0  0  0  0  0
    9.3249   -0.5589   -4.8246 H   0  0  0  0  0
   10.3414   -1.7130   -3.9462 H   0  0  0  0  0
    8.5584   -3.1349   -3.4610 H   0  0  0  0  0
    7.2015   -2.1372   -1.9789 H   0  0  0  0  0
    5.6079   -1.1491   -4.4063 H   0  0  0  0  0
    5.0612   -1.0134   -2.7531 H   0  0  0  0  0
    5.5113   -3.6344   -4.2970 H   0  0  0  0  0
    3.9640   -2.9083   -1.7408 H   0  0  0  0  0
    3.9173   -5.3531   -3.6238 H   0  0  0  0  0
    2.7129   -4.9174   -2.4176 H   0  0  0  0  0
    4.3809   -5.3898   -0.5862 H   0  0  0  0  0
    5.5893   -5.8017   -1.7972 H   0  0  0  0  0
    4.0720   -7.6444   -2.6458 H   0  0  0  0  0
    2.9217   -7.2572   -1.3720 H   0  0  0  0  0
    5.4492   -9.5369    1.8864 H   0  0  0  0  0
    7.5437   -1.6002   -5.6281 H   0  0  0  0  0
    9.0283   -1.2239   -0.9190 H   0  0  0  0  0
    5.1632    1.4214    0.5205 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
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 27 61  1  0  0  0
M  END

>  <Chemical Name>
BDBM85718

>  <PubChem CID>
57340259

>  <Formula>
C20H34N4O3

>  <Molecular Weight>
378.517000

>  <IUPAC Name>
(1S,3R,4R,5R)-4-[(E,3R)-3-hydroxyoct-1-enyl]-5-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]cyclopentane-1,3-diol

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(C1CC=CCCCC2=NNN=N2)O)O)O

>  <Isomeric SMILES>
CCCCC[C@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C/CCCC2=NNN=N2)O)O)O

>  <InChI Std. ID>
InChI=1S/C20H34N4O3/c1-2-3-6-9-15(25)12-13-17-16(18(26)14-19(17)27)10-7-4-5-8-11-20-21-23-24-22-20/h4,7,12-13,15-19,25-27H,2-3,5-6,8-11,14H2,1H3,(H,21,22,23,24)/b7-4+,13-12+/t15-,16-,17-,18+,19-/m1/s1

>  <InChI Key>
AOWHTVYCPZKGPH-ONHUYGEDSA-N

