7389
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.0000    1.5000    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7389

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
171

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAQAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAEQCAAACAiBEAAwwIBAAACAACRCQACCAAAgAgCIjAAAZIgIICKAkZGAIBBgkAAIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-aminophenyl)arsonic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(4-aminophenyl)arsonic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4-aminophenyl)arsonic acid

>  <PUBCHEM_IUPAC_NAME>
(4-aminophenyl)arsonic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-aminophenyl)arsonic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-aminophenyl)arsonic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)

>  <PUBCHEM_IUPAC_INCHIKEY>
XKNKHVGWJDPIRJ-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
216.972013

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8AsNO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
217.05

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N)[As](=O)(O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N)[As](=O)(O)O

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.972013

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
6  7  8
6  8  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$
