29921483
  -OEChem-05072413322D

 38 40  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    1.2461    0.0000 N   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
    6.0010   -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
    6.8950    1.2566    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
    4.2690    0.7220    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   -0.8127    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
    4.2690   -0.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4049   -0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.7405    0.0000 C   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
    5.1350    1.8420    0.0000 H   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
    8.3368   -0.6109    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
    8.6628    1.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0012   -0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    1.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4073   -1.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8009    1.0682    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
   11.8290   -1.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750   -1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4449   -0.2024    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 12  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 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  END
> <PUBCHEM_COMPOUND_CID>
29921483

> <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>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAyx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AeQ0LMOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-7-(4-methylanilino)-2-naphthalenesulfonic acid

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

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

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

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

> <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)

> <PUBCHEM_IUPAC_INCHIKEY>
ZGYORVJCTDDDCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
329.07217913

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
329.4

> <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>
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>
-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

$$$$