71301372
  -OEChem-04252400542D

 46 45  0     0  0  0  0  0  0999 V2000
    4.6435    0.4738    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    2.8617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9615    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0760    1.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    1.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    0.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046   -0.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    2.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999    3.9731    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0200    2.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455    0.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445   -1.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -1.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680    1.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    3.1129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5445    0.0399    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.7355   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3535   -0.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    4.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -3.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6268   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8133   -4.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146   -3.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    1.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -0.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    3.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    0.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -0.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -1.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    4.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -3.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790   -1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612   -4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312   -2.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -4.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 21  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  2  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 42  1  0  0  0  0
 29 31  2  0  0  0  0
 29 43  1  0  0  0  0
 30 32  2  0  0  0  0
 30 44  1  0  0  0  0
 31 32  1  0  0  0  0
 31 45  1  0  0  0  0
 32 46  1  0  0  0  0
M  CHG  4   3   1  10  -1  16   1  17  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71301372

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
833

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7vCBAAACAAAAAAAAAAAAAAQAAAAAwYAAABAASJEABQAAAHgQMCAAACAyB0AAyx4IQQoKrASVyU3DSBEAhIgA6iBm1bIoKZjLS0dOUcAxkzFHI2AeQQAAAAIAAACQAEAABAAAASAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;chromium;4-hydroxy-3-(3-methyl-5-oxo-1-phenyl-pyrazol-4-id-4-yl)azo-5-nitro-benzenesulfonic acid;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4-pyrazol-4-idyl)azo]-5-nitrobenzenesulfonic acid;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate

> <PUBCHEM_IUPAC_NAME>
sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;chromium;3-[(3-methyl-5-oxidanylidene-1-phenyl-pyrazol-4-id-4-yl)diazenyl]-5-nitro-4-oxidanyl-benzenesulfonic acid;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;chromium;4-hydroxy-3-[(5-keto-3-methyl-1-phenyl-2-pyrazolin-4-id-4-yl)azo]-5-nitro-besylic acid;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N5O7S.Cr.Na.H2O/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(29(26,27)28)8-13(15(12)22)21(24)25;;;/h2-8,22H,1H3,(H,26,27,28);;;1H2/q-1;;+1;

> <PUBCHEM_IUPAC_INCHIKEY>
VNSJGQXAAWDVFC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
510.986583

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14CrN5NaO8S

> <PUBCHEM_MOLECULAR_WEIGHT>
511.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=O)[C-]1N=NC2=C(C(=CC(=C2)S(=O)(=O)O)[N+](=O)[O-])O)C3=CC=CC=C3.O.[Na+].[Cr]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=O)[C-]1N=NC2=C(C(=CC(=C2)S(=O)(=O)O)[N+](=O)[O-])O)C3=CC=CC=C3.O.[Na+].[Cr]

> <PUBCHEM_CACTVS_TPSA>
187

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.986583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_NONSTANDARDBOND>
1  17  6
1  4  6
1  5  6
1  6  6
3  10  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  19  8
14  18  8
17  18  8
17  19  8
20  22  8
20  23  8
21  24  8
21  26  8
22  24  8
23  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$