70470528
  -OEChem-04262401122D

 42 43  0     0  0  0  0  0  0999 V2000
    4.2516    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    2.3422    6.5819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    7.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    6.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    7.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    3.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    4.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    5.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    3.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    4.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    4.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    6.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2063    6.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    6.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    3.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    6.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    6.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    6.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    5.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.5037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5604    2.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    3.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    5.1087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    2.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    2.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    3.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    3.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    7.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    3.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    4.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    2.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    2.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    3.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0073    6.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 42  1  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70470528

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MSAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADAzBmAwyyIPAAgCIAqTWSACCAAAlAgAAiIEIZMgIZD7I1NGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18FN3O3.Na/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;/h7-9,18H,2-6H2,1H3,(H,22,23);

> <PUBCHEM_IUPAC_INCHIKEY>
SABYNFGBECUNTA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
342.12298889

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18FN3NaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
342.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.12298889

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  15  8
13  17  8
14  15  8
14  16  8
16  18  8
16  20  8
17  18  8
20  22  8
21  22  8
8  14  8
8  21  8

$$$$