53301501
  -OEChem-05132411022D

 37 39  0     0  0  0  0  0  0999 V2000
    4.6783   -2.7788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -1.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -1.3635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    0.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -3.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -3.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    1.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    1.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    2.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    2.9668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    3.4456    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 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgB9AAAGgQACAAADASg2AIyAcAAAgiMAqBSAAADAIAkCBBIiBkAAMgIMDKgFRCAYQAkwAEoiYeIyPCOwAAAAAAEAACAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[2-(2-hydroxyethyl)benzothiophen-3-yl]phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[2-(2-hydroxyethyl)-1-benzothiophen-3-yl]phenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[2-(2-hydroxyethyl)-1-benzothiophen-3-yl]phenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-[2-(2-hydroxyethyl)-1-benzothiophen-3-yl]phenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[2-(2-hydroxyethyl)-1-benzothiophen-3-yl]phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[2-(2-hydroxyethyl)benzothiophen-3-yl]phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O2S/c1-12(20)13-6-8-14(9-7-13)18-15-4-2-3-5-16(15)21-17(18)10-11-19/h2-9,19H,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NHHIJQBMTMANHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
296.08710092

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=C(C=C1)C2=C(SC3=CC=CC=C32)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=C(C=C1)C2=C(SC3=CC=CC=C32)CCO

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.08710092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
11  18  8
12  19  8
13  17  8
15  17  8
16  18  8
16  19  8
4  5  8
4  6  8
6  10  8
6  7  8
7  13  8
8  11  8
8  12  8

$$$$