12105
  -OEChem-12090815062D

 17 17  0     0  0  0  0  0  0999 V2000
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   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
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.7500    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
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
12105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyAIAAAACIAihSgAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiECOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylbenzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbenzaldehyde

> <PUBCHEM_IUPAC_NAME>
3-methylbenzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbenzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbenzaldehyde

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3

> <PUBCHEM_CACTVS_XLOGP>
2.2

> <PUBCHEM_EXACT_MASS>
120.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
120.14852

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC(=C1)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC(=C1)C=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.057515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
12055757

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC00896722

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=13899">Acros Organics 13899</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of A15313">Alfa-Aesar A15313</A>
<a target=_blank href="mailto:sales@oakwoodchemical.com?SUBJECT=price and availability of 001390">Oakwood Chemical 001390</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
620-23-5
ZINC00896722

> <PUBCHEM_GENERIC_REGISTRY_NAME>
620-23-5

> <PUBCHEM_XREF_EXT_ID>
ZINC00896722

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=896722

> <PUBCHEM_CID_ASSOCIATIONS>
12105  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  5  8
3  4  8
4  6  8
5  7  8
6  7  8

$$$$