2761540
  -OEChem-05302104252D

 22 21  0     1  0  0  0  0  0999 V2000
    2.1452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    3.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    5.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    3.7078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8754    4.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    4.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    4.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    3.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    4.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    5.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    5.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    4.7878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564    3.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    2.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    3.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    4.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2761540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
114

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAEAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIEIAAAAABoAgAAEQAAGEACAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2S)-pyrrolidin-2-yl]acetic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2S)-2-pyrrolidinyl]acetic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>S</I>)-pyrrolidin-2-yl]acetic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[(2S)-pyrrolidin-2-yl]acetic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2S)-pyrrolidin-2-yl]ethanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2S)-pyrrolidin-2-yl]acetic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NO2.ClH/c8-6(9)4-5-2-1-3-7-5;/h5,7H,1-4H2,(H,8,9);1H/t5-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQDACVOAOJQTPR-JEDNCBNOSA-N

> <PUBCHEM_EXACT_MASS>
165.0556563

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
165.62

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)CC(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](NC1)CC(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
165.0556563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  9  5

$$$$
