219926
  -OEChem-05201323202D

 35 37  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
    5.6660    1.0208    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   -0.0208    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
    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
    7.4019    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1340    0.0342    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
    6.2018   -0.3329    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
    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
    6.8662   -0.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598    2.1508    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
    2.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723   -1.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    1.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721   -0.2738    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 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
219926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AewwLAOiIABwAAcAAARAAOAADgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-anilino-4-hydroxy-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-anilino-4-hydroxy-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
6-anilino-4-hydroxynaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-6-phenylazanyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-anilino-4-hydroxy-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO4S/c18-15-8-9-16(22(19,20)21)13-7-6-12(10-14(13)15)17-11-4-2-1-3-5-11/h1-10,17-18H,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
AXBQRFCKHZGXSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
315.056529

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
315.34372

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=CC3=C(C=CC(=C3C=C2)S(=O)(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=CC3=C(C=CC(=C3C=C2)S(=O)(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.056529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
12  14  8
13  16  8
15  16  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
7  12  8
7  8  8
7  9  8
8  11  8
8  13  8
9  15  8

$$$$