60490
  -OEChem-09272320482D

 28 29  0     1  0  0  0  0  0999 V2000
    4.6783   -0.1702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6345    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60490

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHgQUCAAADCjBWAQzAcJQAAiMAiBCEACDAIAgCBBoiBgIBIiIICKgkRGEIAhghgIoiAcQgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(benzothiophen-2-yl)ethyl]-1-hydroxy-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

> <PUBCHEM_IUPAC_NAME>
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[1-(1-benzothiophen-2-yl)ethyl]-1-oxidanyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(benzothiophen-2-yl)ethyl]-1-hydroxy-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
MWLSOWXNZPKENC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
236.06194880

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
236.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.06194880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  7  8
10  13  8
12  14  8
13  15  8
14  15  8
6  11  3
7  9  8
8  10  8
8  12  8
8  9  8

$$$$