61499775
  -OEChem-04262406132D

 24 24  0     1  0  0  0  0  0999 V2000
    3.3090   -2.5794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0406    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.4594    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5411   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -1.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -1.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -0.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -0.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61499775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
151

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAAAAABAAAIGIAAACAAAgACAEQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(tetrahydrothiophen-3-ylamino)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-thiolanylamino)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(thiolan-3-ylamino)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(thiolan-3-ylamino)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(thiolan-3-ylamino)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(tetrahydrothiophen-3-ylamino)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO2S/c1-5(7(9)10)8-6-2-3-11-4-6/h5-6,8H,2-4H2,1H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
MNCVCBBZMUTQRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
175.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
175.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC1CCSC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)NC1CCSC1

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.06669983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5  4  3
9  10  3

$$$$