863
  -OEChem-09021010382D

 27 27  0     1  0  0  0  0  0999 V2000
    2.8090    1.0749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -0.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.1988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.6626    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    0.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    2.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    3.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    0.3538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -0.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477    0.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -0.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6846   -2.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -2.6137    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  2  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  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>
863

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
152

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACACFwACAAABAAAAIAAEQEAAAAAAAAAAAAAEAAAAAABIAgAAAAAAAEAAAAAEYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(dithiolan-3-yl)pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-dithiolanyl)pentanamide

> <PUBCHEM_IUPAC_NAME>
5-(dithiolan-3-yl)pentanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(dithiolan-3-yl)valeramide

> <PUBCHEM_NIST_INCHI>
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)

> <PUBCHEM_NIST_INCHIKEY>
FCCDDURTIIUXBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
205.059505

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15NOS2

> <PUBCHEM_MOLECULAR_WEIGHT>
205.3408

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSSC1CCCCC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSSC1CCCCC(=O)N

> <PUBCHEM_CACTVS_TPSA>
93.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.059505

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
5  13  3

$$$$