57149009
  -OEChem-05132412012D

 18 18  0     1  0  0  0  0  0999 V2000
    4.5981    3.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57149009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
161

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQKAAACAyBkAAwxoBAAICAACRCQCCCAAAgIgAIiAAGbIgIJiKAkZOAMABk0BEIyAewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(chloroamino)phenyl] hydrogen sulfite

> <PUBCHEM_IUPAC_CAS_NAME>
sulfurous acid [4-(chloroamino)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(chloroamino)phenyl] hydrogen sulfite

> <PUBCHEM_IUPAC_NAME>
[4-(chloroamino)phenyl] hydrogen sulfite

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(chloranylamino)phenyl] hydrogen sulfite

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfurous acid [4-(chloroamino)phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6ClNO3S/c7-8-5-1-3-6(4-2-5)11-12(9)10/h1-4,8H,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
ARMJDHYYWAQEPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
206.9756919

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6ClNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
207.64

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NCl)OS(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NCl)OS(=O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.9756919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$