23671932
  -OEChem-05092419092D

 32 31  0     0  0  0  0  0  0999 V2000
    3.7320    1.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7 14  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23671932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
345

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMCAAAwAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAgAAAADAiDmAQzyIMAAACoAiTTbACCAAEgAAABiAEIRIgIIDKAkJGAIABkgAAIyAeYyKCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;3-[3-(dimethylaminomethyleneamino)-2,4,6-triiodo-phenyl]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate

> <PUBCHEM_IUPAC_NAME>
sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;3-[3-(dimethylaminomethylideneamino)-2,4,6-tris(iodanyl)phenyl]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;3-[3-(dimethylaminomethyleneamino)-2,4,6-triiodo-phenyl]propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13I3N2O2.Na/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19;/h5-6H,3-4H2,1-2H3,(H,18,19);/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZFHZUGUCWJVEQC-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
619.7931

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12I3N2NaO2

> <PUBCHEM_MOLECULAR_WEIGHT>
619.94

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.[Na+]

> <PUBCHEM_CACTVS_TPSA>
55.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
619.7931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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_NONSTANDARDBOND>
4  5  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$