1369
  -OEChem-03261011582D

 34 36  0     0  0  0  0  0  0999 V2000
    3.1200   -0.9828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -1.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700   -1.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    1.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3798   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597   -1.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8697   -1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    2.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    0.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -1.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    1.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -2.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -2.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    0.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896   -1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  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 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHAQQCAAADAiBWAAwwcLAAIKAAiRCQHDCAEAhAgAIiBgAZIgIIGLAkZGEIAxgkADIyAcQgIAOgAAAwAAWAAAAAAGAACwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-anilinonaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-anilino-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
8-anilinonaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-phenylazanylnaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-anilinonaphthalene-1-sulfonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)

> <PUBCHEM_NIST_INCHIKEY>
FWEOQOXTVHGIFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
299.061614

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
299.34432

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.061614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
11  15  8
12  14  8
13  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  7  8
6  8  8
6  9  8
7  10  8
7  11  8
8  12  8
9  13  8

$$$$