2359
  -OEChem-10101305022D

 19 20  0     0  0  0  0  0  0999 V2000
    4.6783   -0.8047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.8660    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  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYJwMABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAoGAQACAAADACAWAAwAcAAAAiEAiBCAAADAIAgCBBIiBgAAIgIICKgERCAIAAggAAoiAcAgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzothiophen-2-ylboronic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-benzothiophen-2-ylboronic acid

> <PUBCHEM_IUPAC_NAME>
1-benzothiophen-2-ylboronic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-benzothiophen-2-ylboronic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzothiophen-2-ylboronic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H

> <PUBCHEM_IUPAC_INCHIKEY>
YNCYPMUJDDXIRH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
178.025981

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7BO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
178.01598

> <PUBCHEM_OPENEYE_CAN_SMILES>
B(C1=CC2=CC=CC=C2S1)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
B(C1=CC2=CC=CC=C2S1)(O)O

> <PUBCHEM_CACTVS_TPSA>
68.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.025981

> <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
4  5  8
4  6  8
4  8  8
5  9  8
6  7  8
8  10  8
9  11  8

$$$$