2359
 Wcorina  10100417223D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 19 20  0     0  0  0  0  0  0999 V2000
   -0.0218    1.7557    0.0117 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    4.4133    0.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    3.1006   -0.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287   -0.4544   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    0.6004   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    1.8289   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -1.8491   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -0.9287    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.7286   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -2.2767   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    3.1566   -0.0060 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.4296   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -2.2172   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -0.5825    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337   -3.7899   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -2.9869    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    4.3502    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    3.9678   -0.0200 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

$$$$