3998
  -OEChem-10101305022D

 22 22  0     0  0  0  0  0  0999 V2000
    3.4030    1.9050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 N   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
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4050    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
    2.5369   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.7150    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
    4.8059   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2850    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  4  1  0  0  0  0
  1  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQQQAAADADBWAQwAYBAAAKAAiBCAHDCABAgAAAIiJgABIgIICKAkRGAIABggAAIiAcQgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(aminomethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(aminomethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-(aminomethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(aminomethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(aminomethyl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
TYMRLRRVMHJFTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.7

> <PUBCHEM_EXACT_MASS>
186.046299

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
186.2315

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CN)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CN)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.046299

> <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>
6  8  8
6  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$