307129
  -OEChem-05251311132D

 24 24  0     0  0  0  0  0  0999 V2000
    3.0000   -3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0000    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   -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
    2.1340   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
307129

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgYQQAAACAKAUCQzAYLAAAKIACBCEHBCABAgBQAIiJgIAoiIICKBExCAIAAgggAIiAcAAAAAAAIAAAAAAAAABAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenyl)sulfonyl-3-methyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenyl)sulfonyl-3-methylurea

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenyl)sulfonyl-3-methylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chlorophenyl)sulfonyl-3-methyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chlorophenyl)sulfonyl-3-methyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9ClN2O3S/c1-10-8(12)11-15(13,14)7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
UILWTRPTZSLBBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
248.002241

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
248.68666

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.002241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$