142984
  -OEChem-05302104212D

 33 33  0     1  0  0  0  0  0999 V2000
    4.7770   -1.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.6389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.0511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3090    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -0.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816   -0.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    0.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307   -1.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -1.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3132   -1.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -2.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
142984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
253

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAAAYAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-2-(pyrrolidine-2-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-[[oxo(2-pyrrolidinyl)methyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2-(pyrrolidine-2-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_NAME>
3-methyl-2-(pyrrolidine-2-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-(pyrrolidin-2-ylcarbonylamino)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-2-(prolylamino)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-4-3-5-11-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
AWJGUZSYVIVZGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-2.9

> <PUBCHEM_EXACT_MASS>
214.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
214.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)O)NC(=O)C1CCCN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)O)NC(=O)C1CCCN1

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  12  3
6  11  3

$$$$
