61817
  -OEChem-05102402272D

 37 38  0     0  0  0  0  0  0999 V2000
    3.7320    3.8391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -3.7052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8391    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    8.9942    1.8150    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2320    2.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149   -4.7051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0264   -3.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   -3.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125    0.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    0.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894   -1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213   -1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -2.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9098   -2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    4.4937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6373   -2.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431   -2.5315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6561   -0.8792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618   -0.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 24  1  0  0  0  0
  4 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  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 32  1  0  0  0  0
 21 22  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 36  1  0  0  0  0
 26 28  2  0  0  0  0
 26 37  1  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  CHG  4   3   3   4  -1   5  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
61817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
722

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABgABAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQIAAAADAyB2AAwx8AAAAKCAiRCQHDCAEAgIgAIiBgHbIgKJiKAkZOAMABkwBEIyAeQwLAOsAQBwAASEABgCAOAACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
aluminum;6-oxido-5-(4-sulfonatophenyl)azo-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
aluminum;6-oxido-5-(4-sulfonatophenyl)azo-2-naphthalenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
aluminum;6-oxido-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_NAME>
aluminum;6-oxido-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
aluminum;6-oxidanidyl-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
aluminum;6-oxido-5-(4-sulfonatophenyl)azo-naphthalene-2-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2O7S2.Al/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;/h1-9,19H,(H,20,21,22)(H,23,24,25);/q;+3/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
FFVVMXXUKCHQFS-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
431.9666564

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9AlN2O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])[O-])S(=O)(=O)[O-].[Al+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])[O-])S(=O)(=O)[O-].[Al+3]

> <PUBCHEM_CACTVS_TPSA>
179

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.9666564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  17  8
13  18  8
14  16  8
14  19  8
15  16  8
15  20  8
17  21  8
18  20  8
19  22  8
21  22  8
23  25  8
23  26  8
24  27  8
24  28  8
25  27  8
26  28  8

$$$$