106349
  -OEChem-05082400422D

 35 37  0     0  0  0  0  0  0999 V2000
    4.5981    2.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -1.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798   -2.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4650    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 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  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 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106349

> <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>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhm0BnI2AeQwLAOgAQBwAAeAAAACAOAADwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-anilino-5-hydroxy-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-anilino-5-hydroxy-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-anilino-5-hydroxynaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
4-anilino-5-hydroxynaphthalene-1-sulfonic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-anilino-5-hydroxy-naphthalene-1-sulfonic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
JJOWOYSYGITZPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
315.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
315.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3O

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.05652907

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$