10534703
  -OEChem-04262422192D

 16 16  0     1  0  0  0  0  0999 V2000
    2.0000   -0.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2601    1.1191    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    1.1191    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915    1.2958    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    1.9644    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  ISO  2  11   3  13   3
M  END
> <PUBCHEM_COMPOUND_CID>
10534703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACABIAgCAEQAAEFgCQAACcFwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5-oxo-3,4-ditritio-pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5-oxo-3,4-ditritio-2-pyrrolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-5-oxo-3,4-ditritiopyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-5-oxo-3,4-ditritiopyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5-oxidanylidene-3,4-ditritio-pyrrolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5-keto-3,4-ditritio-proline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1/i1T,2T/t1?,2?,3-

> <PUBCHEM_IUPAC_INCHIKEY>
ODHCTXKNWHHXJC-MKQWKPDKSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
133.05904158

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
133.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)NC1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[3H]C1[C@H](NC(=O)C1[3H])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.05904158

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5  9  5
6  11  3
7  13  3

$$$$