21561812
  -OEChem-04192401412D

 35 37  0     0  0  0  0  0  0999 V2000
    3.4030   -0.6671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651    1.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049   -0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012   -0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    1.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073   -1.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    1.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8071   -0.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8571    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  9  1  0  0  0  0
  2 29  1  0  0  0  0
  3 35  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  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 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  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 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  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>
21561812

> <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>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBoEbIgIJmLCkZOEcAhk0BHI2AeQ0LMOmAABwAAYIAAwAAOAADBAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-anilino-1-hydroxy-naphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-anilino-1-hydroxy-2-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-anilino-1-hydroxynaphthalene-2-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
6-anilino-1-hydroxynaphthalene-2-sulfonic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-anilino-1-hydroxy-naphthalene-2-sulfonic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
GDBAGBLBBOROOO-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=CC3=C(C=C2)C(=C(C=C3)S(=O)(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=CC3=C(C=C2)C(=C(C=C3)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>
10  15  8
11  12  8
11  16  8
13  16  8
14  15  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  12  8
8  14  8
9  10  8

$$$$