77743
 OpenBabel05082101102D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77743

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
23.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQAAAACADFQASCAABAAAgAAAAAAAAAAAAAABAAAIAAAAAAAAAgAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylsulfanylpropan-1-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(methylthio)-1-propanamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylsulfanylpropan-1-amine

>  <PUBCHEM_IUPAC_NAME>
3-methylsulfanylpropan-1-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylsulfanylpropan-1-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(methylthio)propylamine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KKYSBGWCYXYOHA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
105.061221

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H11NS

>  <PUBCHEM_MOLECULAR_WEIGHT>
105.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCCN

>  <PUBCHEM_CACTVS_TPSA>
51.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
105.061221

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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

$$$$
