9562584
 OpenBabel05082101102D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9562584

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
99.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAECAAACAiBAAACAAAQAAAgAQAgAAAAAAAAAAAAAAAwAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
octan-2-one oxime

>  <PUBCHEM_IUPAC_CAS_NAME>
2-octanone oxime

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>N</I><I>E</I>)-<I>N</I>-octan-2-ylidenehydroxylamine

>  <PUBCHEM_IUPAC_NAME>
(NE)-N-octan-2-ylidenehydroxylamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(NE)-N-octan-2-ylidenehydroxylamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octan-2-one oxime

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H17NO/c1-3-4-5-6-7-8(2)9-10/h10H,3-7H2,1-2H3/b9-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
GZRPVYSKBVDCBV-CMDGGOBGSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
143.131014

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
143.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(=NO)C

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

>  <PUBCHEM_CACTVS_TPSA>
32.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
143.131014

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
