56642949
  -OEChem-05102415512D

 33 33  0     1  0  0  0  0  0999 V2000
    6.0554   -1.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.6739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8596   -0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.2740    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601    0.6739    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.3251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9053    0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -1.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7150   -1.5057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1130   -0.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4950    1.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137    1.5758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3157    0.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    1.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    0.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -1.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161   -1.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3204   -0.4309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
56642949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHAAECAAADIjBAAQDAAIQAACgARAnRAAAAAAAAgAgAAA4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E)-2-[[(E)-(4,5-dimethyl-1-oxido-imidazol-1-ium-2-ylidene)methyl]-hydroxy-amino]-2-methyl-propanal oxime

> <PUBCHEM_IUPAC_CAS_NAME>
(1E)-2-[[(E)-(4,5-dimethyl-1-oxido-2-imidazol-1-iumylidene)methyl]-hydroxyamino]-2-methylpropanal oxime

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-(4,5-dimethyl-1-oxidoimidazol-1-ium-2-ylidene)methyl]-<I>N</I>-[(1<I>E</I>)-1-hydroxyimino-2-methylpropan-2-yl]hydroxylamine

> <PUBCHEM_IUPAC_NAME>
N-[(E)-(4,5-dimethyl-1-oxidoimidazol-1-ium-2-ylidene)methyl]-N-[(1E)-1-hydroxyimino-2-methylpropan-2-yl]hydroxylamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-(4,5-dimethyl-1-oxidanidyl-imidazol-1-ium-2-ylidene)methyl]-N-[(1E)-1-hydroxyimino-2-methyl-propan-2-yl]hydroxylamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E)-2-[[(E)-(4,5-dimethyl-1-oxido-imidazol-1-ium-2-ylidene)methyl]-hydroxy-amino]-2-methyl-propionaldoxime

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N4O3/c1-7-8(2)14(17)9(12-7)5-13(16)10(3,4)6-11-15/h5-6,15-16H,1-4H3/b9-5+,11-6+

> <PUBCHEM_IUPAC_INCHIKEY>
HJYGMZBOFJUSAX-MPEOSAONSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
240.12224039

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
240.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CN(C(C)(C)C=NO)O)[N+](=C1C)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=N/C(=C\N(C(C)(C)/C=N/O)O)/[N+](=C1C)[O-]

> <PUBCHEM_CACTVS_TPSA>
97.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.12224039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$