46173282
  DSViewer          3D                             0

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.9820    0.0214   -0.0001 S   0  0  0  0  0  0  0  0  0  1
   13.3027    1.4031   -0.0004 O   0  5  0  0  0  0  0  0  0  2
   12.0339    0.7825   -0.0004 N   0  3  0  0  0  0  0  0  0  3
    5.9973   -0.8099    0.0002 C   0  0  0  0  0  0  0  0  0  4
    4.2910   -0.0411    0.0007 C   0  0  0  0  0  0  0  0  0  5
    7.6268    0.1835    0.0004 C   0  0  0  0  0  0  0  0  0  6
    2.7279   -0.9594    0.0007 C   0  0  0  0  0  0  0  0  0  7
    9.3618   -0.5297   -0.0002 C   0  0  0  0  0  0  0  0  0  8
   10.9658    0.2607   -0.0003 C   0  0  0  0  0  0  0  0  0  9
   -0.6651   -0.9469    0.0007 C   0  0  0  0  0  0  0  0  0 10
    6.0364   -1.4381    0.8901 H   0  0  0  0  0  0  0  0  0 11
    6.0362   -1.4374   -0.8902 H   0  0  0  0  0  0  0  0  0 12
    4.2573    0.5868    0.8910 H   0  0  0  0  0  0  0  0  0 13
    4.2570    0.5873   -0.8892 H   0  0  0  0  0  0  0  0  0 14
    7.5771    0.8110   -0.8895 H   0  0  0  0  0  0  0  0  0 15
    7.5774    0.8102    0.8908 H   0  0  0  0  0  0  0  0  0 16
    2.7338   -1.5882    0.8911 H   0  0  0  0  0  0  0  0  0 17
    2.7342   -1.5888   -0.8892 H   0  0  0  0  0  0  0  0  0 18
    9.3834   -1.1587    0.8897 H   0  0  0  0  0  0  0  0  0 19
    9.3830   -1.1581   -0.8906 H   0  0  0  0  0  0  0  0  0 20
   -1.4994   -0.2456    0.0002 H   0  0  0  0  0  0  0  0  0 21
   -0.7184   -1.5734    0.8911 H   0  0  0  0  0  0  0  0  0 22
   -0.7184   -1.5749   -0.8886 H   0  0  0  0  0  0  0  0  0 23
  1  7  1  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  3  9  3  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6  8  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7 17  1  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  8 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
46173282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
124

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQEAAAACACFQACCAAAQAAgQBAAAAAAAAAAAABAAAAAAAAAAgAIgAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methylsulfanylhexanenitrile oxide

> <PUBCHEM_IUPAC_CAS_NAME>
6-(methylthio)hexanenitrile oxide

> <PUBCHEM_IUPAC_NAME>
6-methylsulfanylhexanenitrile oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methylsulfanylhexanenitrile oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(methylthio)hexanenitrile oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NOS/c1-10-7-5-3-2-4-6-8-9/h2-5,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XSPNTRJDTKNMDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
159.072

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
159.249

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCCCCC#[N+][O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCCCCC#[N+][O-]

> <PUBCHEM_CACTVS_TPSA>
56

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
159.072

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$
