76681
  -OEChem-06191309132D

 19 20  0     0  0  0  0  0  0999 V2000
    4.6783   -1.3886    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459    1.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.5838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByAABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHAQAAAAADACFWACwAcAAAAiUBiBCAAADAIAgCBBIiBgAAIgIoCKgERCAIAAggAAoiA8AgMAOgAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzothiophen-3-yl)acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-benzothiophen-3-yl)acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-(1-benzothiophen-3-yl)acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-benzothiophen-3-yl)ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzothiophen-3-yl)acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H7NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
DEELHLMCCWZFFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
173.02992

> <PUBCHEM_MOLECULAR_FORMULA>
C10H7NS

> <PUBCHEM_MOLECULAR_WEIGHT>
173.23428

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CS2)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CS2)CC#N

> <PUBCHEM_CACTVS_TPSA>
52

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.02992

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  7  8
10  11  8
3  4  8
3  5  8
3  6  8
4  7  8
5  9  8
6  10  8
9  11  8

$$$$