21770379
  -OEChem-04262409562D

 25 25  0     1  0  0  0  0  0999 V2000
    5.9543    0.9255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496    1.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.6133    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.0255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2633   -0.0255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9543    0.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -1.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187   -1.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    0.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    1.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478    1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.7163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693    0.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  7 14  1  0  0  0  0
  8 10  1  6  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
21770379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
221

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwAaCCALABggIAACQCAAAAABAABAAAIGIAAACAAggACAFQAACEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2R,4S)-4-methoxycarbonylthiazolidin-3-ium-2-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2R,4S)-4-methoxycarbonyl-2-thiazolidin-3-iumyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>R</I>,4<I>S</I>)-4-methoxycarbonyl-1,3-thiazolidin-3-ium-2-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2R,4S)-4-methoxycarbonyl-1,3-thiazolidin-3-ium-2-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2R,4S)-4-methoxycarbonyl-1,3-thiazolidin-3-ium-2-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2R,4S)-4-carbomethoxythiazolidin-3-ium-2-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NO4S/c1-12-7(11)4-3-13-5(8-4)2-6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IPRMFZLRUKNBKC-RFZPGFLSSA-O

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
206.04870404

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12NO4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
206.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CSC([NH2+]1)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@H]1CS[C@@H]([NH2+]1)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.04870404

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
7  11  5
8  10  6

$$$$