14012
 OpenBabel05082101102D

 22 18  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.2500    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
14012

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
25.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACAgAACCAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
chromic;triacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
chromium(3+);triacetate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
chromium(3+);triacetate

>  <PUBCHEM_IUPAC_NAME>
chromium(3+);triacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
chromium(3+);triethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
chromic;triacetate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/3C2H4O2.Cr/c3*1-2(3)4;/h3*1H3,(H,3,4);/q;;;+3/p-3

>  <PUBCHEM_IUPAC_INCHIKEY>
WYYQVWLEPYFFLP-UHFFFAOYSA-K

>  <PUBCHEM_EXACT_MASS>
228.980418

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9CrO6

>  <PUBCHEM_MOLECULAR_WEIGHT>
229.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3]

>  <PUBCHEM_CACTVS_TPSA>
120

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.980418

>  <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>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
4

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
