3578033
 OpenBabel05082101102D

 23 23  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.1410    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -0.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8570   -1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -0.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  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
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3578033

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
134

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGgAAAAAADQSgkAIyBIAABECIAKhSgAACCAAkIAAIiAEGCMgMJjKENRqCGSCkwBEIqYeLyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(5-methyl-2-furyl)butanal

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(5-methyl-2-furanyl)butanal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(5-methylfuran-2-yl)butanal

>  <PUBCHEM_IUPAC_NAME>
3-(5-methylfuran-2-yl)butanal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-methylfuran-2-yl)butanal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-methyl-2-furyl)butyraldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DFSVNSCDOZSUCT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
152.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)C(C)CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)C(C)CC=O

>  <PUBCHEM_CACTVS_TPSA>
30.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <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>
1  4  8
1  8  8
3  6  3
4  7  8
7  9  8
8  9  8

$$$$
