70416998
  -OEChem-05102416322D

 37 38  0     0  0  0  0  0  0999 V2000
    4.2153    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.2018    7.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    6.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    7.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    7.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    6.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648    7.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    5.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    7.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    5.8317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    8.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    7.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70416998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MCAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAyBmAQywIPAAgCIAiVSUACCAAAhIgAIiAEIbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O3.Na/c1-19-13-10-6-5-9-12(13)15(20)14(17(19)22)16(21)18-11-7-3-2-4-8-11;/h2-10,20H,1H3,(H,18,21);

> <PUBCHEM_IUPAC_INCHIKEY>
PDMXQSWPCOHDAR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
317.09021159

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2NaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
317.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.09021159

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  16  8
13  17  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
5  11  8
5  7  8
7  12  8
7  8  8
8  10  8
8  13  8
9  10  8
9  11  8

$$$$