71463569
  -OEChem-05042411132D

 47 48  0     1  0  0  0  0  0999 V2000
    6.2731    1.9571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    3.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830    4.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    2.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.9081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    1.3693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.3693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9152    3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    2.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    1.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068    2.6275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5048    3.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236    3.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    3.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.5281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441    3.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    4.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 40  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 14 10  1  1  0  0  0
 10 19  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71463569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
618

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQCAAADSjF2ASyCILAAgiIAiHSGAACAABgABAIiIGIAIgKYD6olTGUYAAm9gG4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-2-[(R)-carboxy-[[(2R)-2-carboxy-2-phenyl-acetyl]amino]methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-2-[(R)-carboxy-[[(2R)-2-carboxy-1-oxo-2-phenylethyl]amino]methyl]-5,5-dimethyl-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-2-[(<I>R</I>)-carboxy-[[(2<I>R</I>)-2-carboxy-2-phenylacetyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4R)-2-[(R)-carboxy-[[(2R)-2-carboxy-2-phenylacetyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-[[(2R)-3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl]amino]ethyl]-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-2-[(R)-carboxy-[[(2R)-2-carboxy-2-phenyl-acetyl]amino]methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O7S/c1-17(2)11(16(25)26)19-13(27-17)10(15(23)24)18-12(20)9(14(21)22)8-6-4-3-5-7-8/h3-7,9-11,13,19H,1-2H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/t9-,10+,11-,13?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GODAQUILWGQLQK-YIVACMHISA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
396.09912215

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
396.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(NC(S1)C(C(=O)O)NC(=O)C(C2=CC=CC=C2)C(=O)O)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@H](NC(S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=CC=C2)C(=O)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.09912215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  10  5
12  17  6
20  22  5
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
13  9  3

$$$$