5312351
 OpenBabel05082101102D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5369    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5312351

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
139

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-dec-4-enoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-decenoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-dec-4-enoic acid

>  <PUBCHEM_IUPAC_NAME>
(Z)-dec-4-enoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-dec-4-enoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
obtusilic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
XKZKQTCECFWKBN-SREVYHEPSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
