71586903
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0000    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71586903

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
191

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgCIAgDSCAAAAAAgAAAAAAEAAAgAABIAAQAAQAAEgAAAAACIJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-isopropenylpentanedioic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(1-methylethenyl)pentanedioic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-prop-1-en-2-ylpentanedioic acid

>  <PUBCHEM_IUPAC_NAME>
3-prop-1-en-2-ylpentanedioic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-prop-1-en-2-ylpentanedioic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-isopropenylglutaric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O4/c1-5(2)6(3-7(9)10)4-8(11)12/h6H,1,3-4H2,2H3,(H,9,10)(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
PULOWZXUQOLRBK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
172.073559

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
172.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C(CC(=O)O)CC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C(CC(=O)O)CC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
74.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.073559

>  <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>
0

>  <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

$$$$
