9571018
  -OEChem-05052400422D

 40 41  0     0  0  0  0  0  0999 V2000
    6.9641   -2.1160    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -2.1160    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3 19  2  0  0  0  0
  7 28  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  2  0  0  0  0
 12 18  1  0  0  0  0
 12 24  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 16 27  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 20  1  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 25  1  0  0  0  0
 22 32  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  2  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  CHG  3   1   2   4  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
9571018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAgAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQYAAAADAyB2AAyyYBiAAKoA6TySHDSBEAgAgAYiB0gZNgIJLaIlZGAMABkuAAIyYeYyPCOiAAAgAAQAQAQAAEAACACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;(4Z)-4-[(4-methyl-2-sulfonato-phenyl)hydrazono]-3-oxo-naphthalene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
calcium;(4Z)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxo-2-naphthalenecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;(4<I>Z</I>)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
calcium;(4Z)-4-[(4-methyl-2-sulfonatophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;(4Z)-4-[(4-methyl-2-sulfonato-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;(4Z)-3-keto-4-[(4-methyl-2-sulfonato-phenyl)hydrazono]-2-naphthoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,19H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2/b20-16-;

> <PUBCHEM_IUPAC_INCHIKEY>
WANIKCLUTOABTP-LRZQPWDCSA-L

> <PUBCHEM_EXACT_MASS>
424.0041981

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12CaN2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)[O-])S(=O)(=O)[O-].[Ca+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)N/N=C\2/C3=CC=CC=C3C=C(C2=O)C(=O)[O-])S(=O)(=O)[O-].[Ca+2]

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.0041981

> <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>
1

> <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>
11  12  8
11  22  8
12  24  8
14  15  8
14  21  8
15  17  8
16  17  8
16  23  8
21  23  8
22  25  8
24  26  8
25  26  8

$$$$