16217560
  -OEChem-05052422392D

 16 15  0     1  0  0  0  0  0999 V2000
    6.3301    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.2710    0.0000 N   1  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   1  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    4.7585    1.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9050    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
  6  5  1  6  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  5   5  15   6  13   7  13   8  13   9  13
M  END
> <PUBCHEM_COMPOUND_CID>
16217560

> <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>
(2S)-2-(15N)azanyl(1,2,3,4-13C4)butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(15N)azanyl(1,2,3,4-13C4)butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(<SUP>15</SUP>N)azanyl(1,2,3,4-<SUP>13</SUP>C<SUB>4</SUB>)butanedioic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(15N)azanyl(1,2,3,4-13C4)butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(15N)azanyl(1,2,3,4-13C4)butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-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)/t2-/m0/s1/i1+1,2+1,3+1,4+1,5+1

> <PUBCHEM_IUPAC_INCHIKEY>
CKLJMWTZIZZHCS-NYTNKSBQSA-N

> <PUBCHEM_XLOGP3>
-2.8

> <PUBCHEM_EXACT_MASS>
138.04796194

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
138.07

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[13CH2]([13C@@H]([13C](=O)O)[15NH2])[13C](=O)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.04796194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  5  6

$$$$