8480
  -OEChem-05042420482D

 23 23  0     0  0  0  0  0  0999 V2000
    3.7320    2.2500    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   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
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5600    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  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8480

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAQAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgEQCAAACAiBEAAxwILAAACIACRCUACCAAAhAgCIjAAAZIiIICLAkZGEIBhglAJIyCcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-ureidophenyl)arsonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(carbamoylamino)phenyl]arsonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(carbamoylamino)phenyl]arsonic acid

> <PUBCHEM_IUPAC_NAME>
[4-(carbamoylamino)phenyl]arsonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(aminocarbonylamino)phenyl]arsonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-ureidophenyl)arsonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9AsN2O4/c9-7(11)10-6-3-1-5(2-4-6)8(12,13)14/h1-4H,(H3,9,10,11)(H2,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WWXBHTZSYYGCSG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
259.977826

> <PUBCHEM_MOLECULAR_FORMULA>
C7H9AsN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
260.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
259.977826

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  12  8
11  13  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$