29921482
  -OEChem-05132413252D

 37 39  0     0  0  0  0  0  0999 V2000
    2.8660    1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7220    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.2461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680   -0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6000   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.8766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.4326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.6109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    1.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643   -0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    1.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703   -1.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2921   -1.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1381   -1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9079   -0.2024    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 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  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 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
29921482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAyx8LAAgKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AeQ0LMOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-7-(4-methylanilino)naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-7-(4-methylanilino)-2-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-7-(4-methylanilino)naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-7-(4-methylanilino)naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(4-methylphenyl)amino]-4-oxidanyl-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-7-(p-toluidino)naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15NO4S/c1-11-2-4-13(5-3-11)18-14-6-7-16-12(8-14)9-15(10-17(16)19)23(20,21)22/h2-10,18-19H,1H3,(H,20,21,22)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZGYORVJCTDDDCM-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
328.06435410

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14NO4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
328.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
97.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.06435410

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

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

$$$$