2955
 OpenBabel05082101102D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    4.3100    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  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2955

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
306

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAQQAAAACAiBUAAwwYBAAAqAACRCQHDCAAAgChAIiBgAZIgIICKgkZGAIABgkAAoyAcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-aminophenyl)sulfonylaniline

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(4-aminophenyl)sulfonylaniline

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-aminophenyl)sulfonylaniline

>  <PUBCHEM_IUPAC_NAME>
4-(4-aminophenyl)sulfonylaniline

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-aminophenyl)sulfonylaniline

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-sulfanilylphenyl)amine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2

>  <PUBCHEM_IUPAC_INCHIKEY>
MQJKPEGWNLWLTK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1

>  <PUBCHEM_EXACT_MASS>
248.061949

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
248.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N

>  <PUBCHEM_CACTVS_TPSA>
94.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.061949

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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  14  8
11  15  8
12  16  8
13  17  8
14  16  8
15  17  8
6  10  8
6  8  8
7  11  8
7  9  8
8  12  8
9  13  8

$$$$
