78357785
  -OEChem-11272400452D

 28 28  0     1  0  0  0  0  0999 V2000
    4.6783   -0.0057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7990    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  3  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  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 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
78357785

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMCBAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgB8AAAHgQUAAAADCjBWAQzAcJQAAiMAiBCEACDAIAgCBBoiBgIBIiIICKgkRGEIAhghgIoiAcQgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;1-[1-(benzothiophen-2-yl)ethyl]-1-oxido-urea

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-oxidourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-oxidourea

> <PUBCHEM_IUPAC_NAME>
sodium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-oxidourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-oxidanidyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;1-[1-(benzothiophen-2-yl)ethyl]-1-oxido-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11N2O2S.Na/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10;/h2-7H,1H3,(H2,12,14);/q-1;+1

> <PUBCHEM_IUPAC_INCHIKEY>
USURPRPAYRQEOV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
258.04389305

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11N2NaO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
258.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)[O-].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)[O-].[Na+]

> <PUBCHEM_CACTVS_TPSA>
97.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.04389305

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_NONSTANDARDBOND>
2  3  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  8  8
11  14  8
13  15  8
14  16  8
15  16  8
7  12  3
8  10  8
9  10  8
9  11  8
9  13  8

$$$$
