21492325
  -OEChem-05132422062D

 28 29  0     0  0  0  0  0  0999 V2000
    3.0000   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5277    2.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0901    0.4894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9362    0.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 28  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21492325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHgQQCAAADAyB2AQyx8LAAoKAAiRCQHDCAEAhIgAIiJgObIgIJiLCkZOEcAhk0BFI2AewwLAOiIABwAAcAAARAAOAADgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-6-(methylamino)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-6-(methylamino)-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-6-(methylamino)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-6-(methylamino)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(methylamino)-4-oxidanyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-6-(methylamino)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11NO4S/c1-12-7-2-3-8-9(6-7)10(13)4-5-11(8)17(14,15)16/h2-6,12-13H,1H3,(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
PBMISKVXHPRLIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
253.04087901

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
253.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=CC2=C(C=CC(=C2C=C1)S(=O)(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=CC2=C(C=CC(=C2C=C1)S(=O)(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.04087901

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

$$$$