61020
  -OEChem-04150811112D

 14 13  0     0  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
61020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
68

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACggAICAAAAAACIAihSgAAAAAAAAAAACAAAAEAAAAAAAQAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylbut-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbut-2-enal

> <PUBCHEM_IUPAC_NAME>
3-methylbut-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbut-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbut-2-enal

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3

> <PUBCHEM_CACTVS_XLOGP>
0.9

> <PUBCHEM_EXACT_MASS>
84.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
84.11642

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.057515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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_SUBSTANCE_ID>
197246

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000107868

> <PUBCHEM_SUBSTANCE_SYNONYM>
107-86-8
2-BUTENAL, 3-METHYL-
3,3-Dimethylacrolein
3-Methyl-2-butenal
3-Methylcrotonaldehyde
Crotonaldehyde, 3-methyl-
Crotonaldehyde, 3-methyl- (8CI)
EINECS 203-527-6
FEMA No. 3646
NSC 149164
Prenal
Senecialdehyde
Senecioaldehyde
beta,beta-Dimethylacrolein
beta,beta-Dimethylacrylic aldehyde
beta-Methylcrotonaldehyde

> <PUBCHEM_GENERIC_REGISTRY_NAME>
107-86-8

> <PUBCHEM_XREF_EXT_ID>
000107868

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000107868

> <PUBCHEM_CID_ASSOCIATIONS>
61020  1

$$$$