20263401
  -OEChem-04232409442D

 35 37  0     0  0  0  0  0  0999 V2000
    3.4030   -0.3419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3475   -1.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519    2.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009   -0.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    1.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8808   -1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5319    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 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 22  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20263401

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAxk0BHI2AewwLAOiAABQCAYAAAQAAKAQDAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(8-hydroxy-2-naphthyl)amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(8-hydroxy-2-naphthalenyl)amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(8-hydroxynaphthalen-2-yl)amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
3-[(8-hydroxynaphthalen-2-yl)amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(8-oxidanylnaphthalen-2-yl)amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(8-hydroxy-2-naphthyl)amino]besylic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
IYMRPALCVQPVOA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
315.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
315.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C(C=C2)NC3=CC(=CC=C3)S(=O)(=O)O)C(=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C(C=C2)NC3=CC(=CC=C3)S(=O)(=O)O)C(=C1)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  16  8
11  18  8
12  13  8
14  19  8
15  16  8
15  21  8
17  20  8
18  22  8
19  20  8
21  22  8
7  10  8
7  14  8
7  9  8
8  10  8
8  12  8
9  13  8
9  17  8

$$$$