122150
  -OEChem-04252402492D

 27 27  0     1  0  0  0  0  0999 V2000
    4.2690   -3.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAYQCAAADQLFWCSwAIBAAIKAAiBCAHBCAAAgBQAIiIAAAogIICKBkxGAIAAgkAAIiAcQgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-2-(4-chlorophenyl)-1-propanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-2-(4-chlorophenyl)propane-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
JYLNVJYYQQXNEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
249.0226421

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12ClNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
249.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.0226421

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
13  15  8
14  15  8
7  10  3
9  11  8
9  12  8

$$$$