12598255
  -OEChem-04182419032D

 16 15  0     1  0  0  0  0  0999 V2000
    6.3520   -0.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    1.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -0.8060    0.0000 N   1  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.3060    0.0000 C   1  0  3  0  0  0  0  0  0  0  0  0
    4.1200    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    1.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  ISO  2   5  15   6  13
M  END
> <PUBCHEM_COMPOUND_CID>
12598255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
133

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(15N)azanyl(213C)butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(15N)azanyl(213C)butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(<SUP>15</SUP>N)azanyl(2<SUP>13</SUP>C)butanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-(15N)azanyl(213C)butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(15N)azanyl(213C)butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(15N)azanylsuccinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/i2+1,5+1

> <PUBCHEM_IUPAC_INCHIKEY>
CKLJMWTZIZZHCS-BFQMUAMKSA-N

> <PUBCHEM_XLOGP3>
-2.8

> <PUBCHEM_EXACT_MASS>
135.03789743

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
135.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([13CH](C(=O)O)[15NH2])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.03789743

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  5  3

$$$$