5483111
  -OEChem-05112410392D

 39 41  0     0  0  0  0  0  0999 V2000
    4.5981   -3.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 38  1  0  0  0  0
  3 14  2  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 19  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5483111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQYCAAADAyB2AAyxoBiAoKoA6RyQHDSBAAgIgAYiAEnbNgKJrKSlZOAcABk2BEI2QeYyICOoAAAQAAQEABAAACAACAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-4-[(2-hydroxy-5-methyl-phenyl)hydrazono]-3-oxo-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-4-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-oxo-1-naphthalenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-4-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_NAME>
(4Z)-4-[(2-hydroxy-5-methylphenyl)hydrazinylidene]-3-oxonaphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-4-[(5-methyl-2-oxidanyl-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-4-[(2-hydroxy-5-methyl-phenyl)hydrazono]-3-keto-naphthalene-1-sulfonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,18,20H,1H3,(H,22,23,24)/b19-17-

> <PUBCHEM_IUPAC_INCHIKEY>
ASFVMSDYPYMUFL-ZPHPHTNESA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
358.06234272

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)O)NN=C2C3=CC=CC=C3C(=CC2=O)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)O)N/N=C\2/C3=CC=CC=C3C(=CC2=O)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.06234272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  16  8
15  17  8
16  18  8
17  18  8
19  21  8
19  22  8
20  21  8
20  23  8
22  24  8
23  24  8
9  10  8
9  15  8

$$$$