23674
  -OEChem-05142405522D

 28 29  0     0  0  0  0  0  0999 V2000
    3.0000    2.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7600    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018   -0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.4050    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  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  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>
23674

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgQACAAADAzh3gY+x/IIFIKgAzRnRHTCiGAxYiAI2Dg/bJgOJuLEsZuHOCzkwBHY6AeQwLAOAIABACAGEAABAAIAQAwgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-ethoxyquinoline-5-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-ethoxy-5-quinolinesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-ethoxyquinoline-5-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
8-ethoxyquinoline-5-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-ethoxyquinoline-5-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-ethoxyquinoline-5-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11NO4S/c1-2-16-9-5-6-10(17(13,14)15)8-4-3-7-12-11(8)9/h3-7H,2H2,1H3,(H,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
YAMVZYRZAMBCED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
253.04087901

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
253.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C2C(=C(C=C1)S(=O)(=O)O)C=CC=N2

> <PUBCHEM_CACTVS_TPSA>
84.9

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

$$$$