67822373
  -OEChem-04192401112D

 25 25  0     1  0  0  0  0  0999 V2000
    5.5929    1.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9019    0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5929    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903    0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872    1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    0.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    1.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8754    1.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3366    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 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  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  END
> <PUBCHEM_COMPOUND_CID>
67822373

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCzFwASCCALAAggIAICQCAAAAABAABAAAIGIAAACAAAgQCAEQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(methylamino)acetyl]thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(methylamino)-1-oxoethyl]-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(methylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(methylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(methylamino)ethanoyl]-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-sarcosylthiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12N2O3S/c1-8-2-5(10)6-9-4(3-13-6)7(11)12/h4,6,8-9H,2-3H2,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
GBLUMKUUDSKLQF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
204.05686342

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
204.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCC(=O)C1NC(CS1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCC(=O)C1NC(CS1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.05686342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
7  11  3
8  10  3

$$$$