62883673
  -OEChem-05102418512D

 34 35  0     1  0  0  0  0  0999 V2000
    4.9641    3.3649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.1739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    1.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.6660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451    1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628    2.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62883673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSjF2ASwCILAAgiIAiHSGAACAABgABAIiIGIAIgIYDqglTGUYAAm1gGIiAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2-oxothiazolidine-4-carbonyl)amino]-2-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[oxo-(2-oxo-4-thiazolidinyl)methyl]amino]-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2-oxidanylidene-1,3-thiazolidin-4-yl)carbonylamino]-2-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2-ketothiazolidine-4-carbonyl)amino]-2-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O4S/c16-11(10-7-20-13(19)15-10)14-6-9(12(17)18)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,16)(H,15,19)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
HIWPYJIVZNLCDQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
294.06742811

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
294.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NC(=O)S1)C(=O)NCC(C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(NC(=O)S1)C(=O)NCC(C2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.06742811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  16  8
13  17  8
16  18  8
17  19  8
18  20  8
19  20  8
8  12  3
9  10  3

$$$$