57351894
  -OEChem-04262417342D

 38 40  0     0  0  0  0  0  0999 V2000
    5.4641    2.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -1.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   -2.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.6550    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 34  1  0  0  0  0
  3 38  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  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 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  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  END
> <PUBCHEM_COMPOUND_CID>
57351894

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAyx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhm0BnI2AeQwLAOiAQBwAAeAAAQCAOAADwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-4-(4-methylanilino)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-4-(4-methylanilino)-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-4-(4-methylanilino)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-4-(4-methylanilino)naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(4-methylphenyl)amino]-5-oxidanyl-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-4-(p-toluidino)naphthalene-1-sulfonic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
DVEQDYXEDKPBNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
329.07217913

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
329.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3O

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.07217913

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$