2954259
  -OEChem-05231303472D

 35 35  0     0  0  0  0  0  0999 V2000
    4.5981   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 20  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 20  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  CHG  2   6  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
2954259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuABgAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgQcQAAACAjh0AYzwYLyRAKFACRCQ3DCABAgAgssqJgIZIqKICKAkZGBIARwkAIYyAcQAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-methoxyethyl)-3-[(3-nitrophenyl)sulfonylamino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-methoxyethyl)-3-[(3-nitrophenyl)sulfonylamino]thiourea

> <PUBCHEM_IUPAC_NAME>
1-(2-methoxyethyl)-3-[(3-nitrophenyl)sulfonylamino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methoxyethyl)-3-[(3-nitrophenyl)sulfonylamino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-methoxyethyl)-3-[(3-nitrophenyl)sulfonylamino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14N4O5S2/c1-19-6-5-11-10(20)12-13-21(17,18)9-4-2-3-8(7-9)14(15)16/h2-4,7,13H,5-6H2,1H3,(H2,11,12,20)

> <PUBCHEM_IUPAC_INCHIKEY>
HRCOPPVZOAJYQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
334.040562

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
334.37196

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCNC(=S)NNS(=O)(=O)C1=CC=CC(=C1)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCNC(=S)NNS(=O)(=O)C1=CC=CC(=C1)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.040562

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  15  8
14  17  8
15  18  8
17  18  8

$$$$