56642859
  -OEChem-05042407062D

 34 33  0     0  0  0  0  0  0999 V2000
    7.4040    4.5600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    7.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    8.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    9.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    5.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    7.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
56642859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQcAAAADAjBGASzwIJyQAihAjRjZwCSEAFgAgAoiAAgZJoIIKKAkZGAIABgiAAIyAcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-2-methyl-1-[(E)-(4-nitrophenyl)methyleneamino]isothiourea;hydroiodide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-ethyl-N-[(E)-(4-nitrophenyl)methylideneamino]carbamimidothioic acid methyl ester;hydroiodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl <I>N</I>&apos;-ethyl-<I>N</I>-[(<I>E</I>)-(4-nitrophenyl)methylideneamino]carbamimidothioate;hydroiodide

> <PUBCHEM_IUPAC_NAME>
methyl N'-ethyl-N-[(E)-(4-nitrophenyl)methylideneamino]carbamimidothioate;hydroiodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N'-ethyl-N-[(E)-(4-nitrophenyl)methylideneamino]carbamimidothioate;hydroiodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-2-methyl-1-[(E)-(4-nitrobenzylidene)amino]isothiourea;hydroiodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14N4O2S.HI/c1-3-12-11(18-2)14-13-8-9-4-6-10(7-5-9)15(16)17;/h4-8H,3H2,1-2H3,(H,12,14);1H/b13-8+;

> <PUBCHEM_IUPAC_INCHIKEY>
XWHYRSIAINLKSU-FNXZNAJJSA-N

> <PUBCHEM_EXACT_MASS>
393.99604

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15IN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
394.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN=C(NN=CC1=CC=C(C=C1)[N+](=O)[O-])SC.I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN=C(N/N=C/C1=CC=C(C=C1)[N+](=O)[O-])SC.I

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.99604

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  13  8
12  14  8
9  11  8
9  12  8

$$$$