55250799
 OpenBabel05082101102D

 30 30  0  0  1  0  0  0  0  0999 V2000
    6.3301   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
55250799

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
254

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAECAAADQyBgAACAAAQAgCgAwBgAAQAAAAgIAAACAAwABgAAAIAAAAAQAAEgAAIAAOAwGAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-6-isopropyl-3-methyl-cyclohex-2-en-1-one oxime

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-methyl-6-propan-2-yl-1-cyclohex-2-enone oxime

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-6-hydroxyimino-2-methyl-5-propan-2-ylcyclohexen-1-ol

>  <PUBCHEM_IUPAC_NAME>
(6E)-6-hydroxyimino-2-methyl-5-propan-2-ylcyclohexen-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-6-hydroxyimino-2-methyl-5-propan-2-yl-cyclohexen-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-6-isopropyl-3-methyl-cyclohex-2-en-1-one oxime

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17NO2/c1-6(2)8-5-4-7(3)10(12)9(8)11-13/h6,8,12-13H,4-5H2,1-3H3/b11-9+

>  <PUBCHEM_IUPAC_INCHIKEY>
QMTPEVQEOGPPGW-PKNBQFBNSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
183.125929

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H17NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
183.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NO)C(CC1)C(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(/C(=N/O)/C(CC1)C(C)C)O

>  <PUBCHEM_CACTVS_TPSA>
52.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.125929

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
4  5  3

$$$$
