3838871
  -OEChem-05302104252D

 30 30  0     1  0  0  0  0  0999 V2000
    4.7770   -0.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    2.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -0.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3537    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3090    1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.4048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4712   -0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -0.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.4337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    1.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    1.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -1.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    1.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2198   -2.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3838871

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBoAgCAUQAAGFgCQAABbAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(pyrrolidine-2-carbonylamino)butanedioic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(pyrrolidine-2-carbonylamino)butanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-(pyrrolidine-2-carbonylamino)butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(pyrrolidin-2-ylcarbonylamino)butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(prolylamino)succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
GLEOIKLQBZNKJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-4.6

> <PUBCHEM_EXACT_MASS>
230.09027155

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
230.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(NC1)C(=O)NC(CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(NC1)C(=O)NC(CC(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.09027155

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
13  14  3
8  12  3

$$$$
