89114415
  -OEChem-06282409282D

 35 36  0     1  0  0  0  0  0999 V2000
    6.3092    2.2100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    3.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8366    2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369    1.7358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3811    3.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    3.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    2.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 35  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  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
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89114415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAAAAAAAHgQACAAADQDFwASACAMAAgQIAAGQGAAAAAAAAAAAAAEIAAAAABIAgAAEQAAEBiCAAAGdyDCOAAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2,5-dioxo-3-sulfanyl-pyrrolidin-1-yl)methyl]cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3-mercapto-2,5-dioxo-1-pyrrolidinyl)methyl]-1-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-[(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[2,5-bis(oxidanylidene)-3-sulfanyl-pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2,5-diketo-3-mercapto-pyrrolidino)methyl]cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17NO4S/c14-10-5-9(18)11(15)13(10)6-7-1-3-8(4-2-7)12(16)17/h7-9,18H,1-6H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
WHRFQGNUPCMDER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
271.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
271.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CCC1CN2C(=O)CC(C2=O)S)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCC1CN2C(=O)CC(C2=O)S)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.08782920

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
16  1  3

$$$$
