60028518
  -OEChem-05102413242D

 13 12  0     0  0  0  0  0  0999 V2000
    4.2690   -1.2500    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   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
    6.0010   -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
    6.8671    0.2500    0.0000 C   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
    6.0010   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0600    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  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  3  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60028518

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACACAgAAACAAAAgCIACDSCAAAAAAAAAAICAAAAEAABAAAAAAAEAAAAAAAEYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-carboxy-1-hydroperoxy-prop-2-enylidene)vanadium

> <PUBCHEM_IUPAC_CAS_NAME>
(3-carboxy-1-hydroperoxyprop-2-enylidene)vanadium

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-carboxy-1-hydroperoxyprop-2-enylidene)vanadium

> <PUBCHEM_IUPAC_NAME>
(3-carboxy-1-hydroperoxyprop-2-enylidene)vanadium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(dioxidanyl)-4-oxidanyl-4-oxidanylidene-but-2-enylidene]vanadium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-carboxy-1-hydroperoxy-prop-2-enylidene)vanadium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4O4.V/c5-4(6)2-1-3-8-7;/h1-2,7H,(H,5,6);

> <PUBCHEM_IUPAC_INCHIKEY>
SOJDOCITJQCKSZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
166.954916

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4O4V

> <PUBCHEM_MOLECULAR_WEIGHT>
167.01

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=CC(=[V])OO)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=CC(=[V])OO)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.954916

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  7  1

$$$$