4778
  -OEChem-11232504072D

 13 13  0     0  0  0  0  0  0999 V2000
    2.8660    1.2500    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.2500    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
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
76.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAAAAAQAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAEAAAAACACAEAAwAIAAAACAACBCAAACAAAgAAAIjAAAAIgIICKAERCAIBAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
arsorosobenzene

> <PUBCHEM_IUPAC_CAS_NAME>
arsorosobenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
arsorosobenzene

> <PUBCHEM_IUPAC_NAME>
arsorosobenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
arsorosobenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
arsorosobenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H

> <PUBCHEM_IUPAC_INCHIKEY>
BQVCCPGCDUSGOE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
167.955634

> <PUBCHEM_MOLECULAR_FORMULA>
C6H5AsO

> <PUBCHEM_MOLECULAR_WEIGHT>
168.02

> <PUBCHEM_SMILES>
C1=CC=C(C=C1)[As]=O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC=C(C=C1)[As]=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.955634

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  7  8
6  8  8
7  8  8

$$$$
