71304604
  -OEChem-04192408012D

 37 36  0     0  0  0  0  0  0999 V2000
    6.3301    3.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 N   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
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    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
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    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   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -2.5000    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
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71304604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
386

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOCAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAAAAAADETBgAYCCAMABACIAgDQGACAAAAgIAAACAEIAEgABAgAIAAMEAACBgCIIQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;1-tert-butoxycarbonyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-3,6-dihydro-2H-pyridin-4-olate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2<I>H</I>-pyridin-4-olate

> <PUBCHEM_IUPAC_NAME>
sodium;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-olate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-olate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;1-tert-butoxycarbonyl-5-carbomethoxy-3,6-dihydro-2H-pyridin-4-olate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19NO5.Na/c1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4;/h14H,5-7H2,1-4H3;/q;+1/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
XYFFUINZKZQGOW-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
279.10826696

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18NNaO5

> <PUBCHEM_MOLECULAR_WEIGHT>
279.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1CCC(=C(C1)C(=O)OC)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1CCC(=C(C1)C(=O)OC)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.10826696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$