5352845
 OpenBabel05082101102D

 37 36  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4662   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352845

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
108

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAIAAQAAEAAAgAAIEAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-dodec-2-en-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-dodecen-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-dodec-2-en-1-ol

>  <PUBCHEM_IUPAC_NAME>
(E)-dodec-2-en-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-dodec-2-en-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-dodec-2-en-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-11,13H,2-9,12H2,1H3/b11-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
MLRYPOCSLBIUHY-ZHACJKMWSA-N

>  <PUBCHEM_XLOGP3_AA>
4.6

>  <PUBCHEM_EXACT_MASS>
184.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC=CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC/C=C/CO

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
