841465
  -OEChem-05072405492D

 24 26  0     0  0  0  0  0  0999 V2000
    4.6783   -1.7419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094    0.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    2.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    2.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1423    0.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
841465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAEgB/AAAHgQIAAAADADF2gS8gdIIAAiuAjF3VACTBIA1ihBamDk4ZNgIILLg1VGEpQhgjgDoiYcYiMCOgAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzothiophen-3-yl(pyrazol-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-benzothiophen-3-yl(1-pyrazolyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzothiophen-3-yl(pyrazol-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
1-benzothiophen-3-yl(pyrazol-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-benzothiophen-3-yl(pyrazol-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzothiophen-3-yl(pyrazol-1-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8N2OS/c15-12(14-7-3-6-13-14)10-8-16-11-5-2-1-4-9(10)11/h1-8H

> <PUBCHEM_IUPAC_INCHIKEY>
PMDFFILEMKLIDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
228.03573406

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
228.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CS2)C(=O)N3C=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CS2)C(=O)N3C=CC=N3

> <PUBCHEM_CACTVS_TPSA>
63.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.03573406

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  7  8
1  9  8
10  12  8
11  13  8
12  13  8
14  15  8
15  16  8
3  14  8
3  4  8
4  16  8
5  10  8
5  6  8
5  7  8
6  9  8
7  11  8

$$$$