44254797
  -OEChem-05142413372D

 28 28  0     0  0  0  0  0  0999 V2000
    5.5202    0.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    3.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    3.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -1.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -0.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    2.2197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    3.6929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.0071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    3.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    2.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    3.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.7381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -1.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -3.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  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
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44254797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAACAAADQDBgAQCCAMAAgCIAiHSGACAAAAgAAAACAEIAEgAABgAgQAEQAACBiCIAYIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-isopropyl-2,5-dioxo-pyrrol-1-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,5-dioxo-3-propan-2-yl-1-pyrrolyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,5-dioxo-3-propan-2-ylpyrrol-1-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2,5-dioxo-3-propan-2-ylpyrrol-1-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2,5-bis(oxidanylidene)-3-propan-2-yl-pyrrol-1-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-isopropyl-2,5-diketo-3-pyrrolin-1-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO4/c1-6(2)7-5-8(12)11(10(7)15)4-3-9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
UWAZSQUZHSRNTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
211.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
211.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC(=O)N(C1=O)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC(=O)N(C1=O)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$