3161908
  -OEChem-10101305022D

 26 26  0     0  0  0  0  0  0999 V2000
    3.7320    2.6550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6550    0.0000 N   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
    3.7320   -1.3450    0.0000 C   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
    2.8660   -1.8450    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
    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
    2.8660   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.9527    0.0000 H   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
    4.2690    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3161908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgQQSAAADACA2AAwCYAAAgKIAiDSCHBCABAgAAAIiBkAAIgIIDKAERCAYAAkgAAIiAeIyKCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-sulfamoylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-sulfamoylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-sulfamoylphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-sulfamoylphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-sulfamoylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
JUEONDBIBADVGD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.1

> <PUBCHEM_EXACT_MASS>
229.040879

> <PUBCHEM_MOLECULAR_FORMULA>
C9H11NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
229.25294

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCC(=O)O)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCC(=O)O)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.040879

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
7  11  8
7  12  8
9  13  8
9  14  8

$$$$