6365812
 OpenBabel05082101102D

 38 37  0  0  0  0  0  0  0  0999 V2000
    8.0622    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -1.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365812

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
272

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAECAAADwiBAAACAAAQAACgAyBiAAAAAAAgAAAICAAwAAgIAAIAAQAAAAAAgAAIgAMAAAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one oxime

>  <PUBCHEM_IUPAC_CAS_NAME>
(6E)-2,4,4,7-tetramethyl-3-nona-6,8-dienone oxime

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>N</I><I>E</I>)-<I>N</I>-[(6<I>E</I>)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine

>  <PUBCHEM_IUPAC_NAME>
(NE)-N-[(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(NE)-N-[(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-ylidene]hydroxylamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-2,4,4,7-tetramethylnona-6,8-dien-3-one oxime

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H23NO/c1-7-11(4)8-9-13(5,6)12(14-15)10(2)3/h7-8,10,15H,1,9H2,2-6H3/b11-8+,14-12+

>  <PUBCHEM_IUPAC_INCHIKEY>
MEJYWDUBOCZFFS-RKZGRAQHSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
209.177964

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H23NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
209.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=NO)C(C)(C)CC=C(C)C=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)/C(=N\O)/C(C)(C)C/C=C(\C)/C=C

>  <PUBCHEM_CACTVS_TPSA>
32.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.177964

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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

$$$$
