46943132
  -OEChem-05092418332D

 35 38  0     1  0  0  0  0  0999 V2000
    4.6783   -3.6850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422    0.1824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -0.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844    1.4447    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917    0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3326    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030    2.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956    3.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    0.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -1.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231    1.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    3.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092    2.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    4.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    2.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1113    4.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46943132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6IABgAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgQACAAADByl3gKwgdIIEgikAyRiRASD8KBhCjhIiDwwLJgKNqKgkRGEcAhkwAG4mAeQwOAOgAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(benzothiophen-3-yl)thiazol-2-yl]-phenyl-methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(1-benzothiophen-3-yl)-2-thiazolyl]-phenylmethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethanol

> <PUBCHEM_IUPAC_NAME>
[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenyl-methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(benzothiophen-3-yl)thiazol-2-yl]-phenyl-methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13NOS2/c20-17(12-6-2-1-3-7-12)18-19-15(11-22-18)14-10-21-16-9-5-4-8-13(14)16/h1-11,17,20H

> <PUBCHEM_IUPAC_INCHIKEY>
ZEUJBMPUKIFLKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
323.04385639

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13NOS2

> <PUBCHEM_MOLECULAR_WEIGHT>
323.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=NC(=CS2)C3=CSC4=CC=CC=C43)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=NC(=CS2)C3=CSC4=CC=CC=C43)O

> <PUBCHEM_CACTVS_TPSA>
89.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.04385639

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  10  8
1  12  8
10  15  8
11  16  8
11  17  8
13  18  8
15  19  8
16  20  8
17  21  8
18  19  8
2  14  8
2  9  8
20  22  8
21  22  8
7  3  3
4  8  8
4  9  8
5  12  8
5  6  8
6  10  8
6  13  8
8  14  8

$$$$