864
  -OEChem-04192419202D

 26 26  0     1  0  0  0  0  0999 V2000
    8.4813   -0.8341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903   -0.2463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723   -0.2463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7212   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9813    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -0.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    0.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    0.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870    0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -0.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -0.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5877    0.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9165    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    1.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACEwACACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(dithiolan-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-dithiolanyl)pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(dithiolan-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-(dithiolan-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1,2-dithiolan-3-yl)pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(dithiolan-3-yl)valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
AGBQKNBQESQNJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
206.04352203

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
206.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSSC1CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSSC1CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.04352203

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
5  6  3

$$$$