169682
  -OEChem-10101305022D

 25 25  0     0  0  0  0  0  0999 V2000
    3.4030    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5600    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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQQQAAADADBWAQwAYBAAAKAAiBCAHBCABAgAAAIiJgAAIgIICKAkRGAIAAgkAAIiAcQgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminoethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminoethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-(2-aminoethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-aminoethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
FXNSVEQMUYPYJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
200.061949

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
200.25808

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCN)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCN)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.061949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  13  8
6  10  8
6  9  8
8  12  8
8  13  8
9  12  8

$$$$