67062
  -OEChem-04242422262D

 35 37  0     0  0  0  0  0  0999 V2000
    3.4030    1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628   -1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012    1.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073    1.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009   -0.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071    0.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4120    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 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 35  1  0  0  0  0
  6  9  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 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  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 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67062

> <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>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AewwLAOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-anilino-4-hydroxy-naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-anilino-4-hydroxy-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-anilino-4-hydroxynaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
6-anilino-4-hydroxynaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-6-phenylazanyl-naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-anilino-4-hydroxy-naphthalene-2-sulfonic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
QEAYLNJEDDOYNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
315.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
315.3

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

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

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

$$$$