11902892
  -OEChem-05302104292D

 32 33  0     1  0  0  0  0  0999 V2000
    5.5910    2.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   -1.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8420    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5352   -0.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828   -1.1992    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -1.6059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4738   -2.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.4819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9519   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    1.4329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5032   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -0.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435   -0.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306   -0.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -2.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4090   -3.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -0.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -0.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    0.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535   -2.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -1.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -3.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183   -3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    2.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    1.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    1.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388    2.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 32  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  1  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  6  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11902892

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYACAPAAgAIAAGQGAAAAAAAAAAAAIGIAAACUBIAgCAUQAAGFgCQAADaEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-4-hydroxy-1-[oxo-[(2S)-2-pyrrolidin-1-iumyl]methyl]-2-pyrrolidinecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>R</I>)-4-hydroxy-1-[(2<I>S</I>)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-4-oxidanyl-1-[(2S)-pyrrolidin-1-ium-2-yl]carbonyl-pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ONPXCLZMBSJLSP-CSMHCCOUSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
228.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
228.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC([NH2+]C1)C(=O)N2CC(CC2C(=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]([NH2+]C1)C(=O)N2C[C@@H](C[C@H]2C(=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
97.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
7  15  5
9  16  6

$$$$
