70470430
  -OEChem-05042412022D

 45 46  0     0  0  0  0  0  0999 V2000
    4.6446    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.1280    6.6140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    7.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2562    6.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902    7.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    4.5658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    3.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    4.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    3.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    5.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    5.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    4.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    6.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    6.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    6.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    3.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    5.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    6.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    5.5389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    5.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    2.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    3.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    5.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    4.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    2.5860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    2.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053    3.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    3.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    2.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9053    7.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    3.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    3.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611    4.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611    2.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8342    3.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    6.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 45  1  0  0  0  0
  5 25  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 16  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  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 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
70470430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MSAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHwAACAAADAzBmAwyyIMAAgCIAqTWSACCAAAlAgAAiAEIZMgIZD7I1NGUYYhkoADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20FN3O3.Na/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;/h8-10H,3-7H2,1-2H3,(H,23,24);

> <PUBCHEM_IUPAC_INCHIKEY>
AGPZLSIZGMJCMS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
356.13863895

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20FN3NaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
356.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O.[Na]

> <PUBCHEM_CACTVS_TPSA>
64.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.13863895

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  18  8
17  19  8
18  19  8
18  21  8
21  23  8
22  23  8
8  14  8
8  22  8

$$$$