66727
  -OEChem-11242523002D

 24 24  0     0  0  0  0  0  0999 V2000
    4.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -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
    5.4641    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   -0.7500    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
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    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
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  3  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
196

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADASBmAIyBoAABACQBiBCAAACCAAgIAAIiAAGiIgNpiKEMRqAMCIkwBEKqA+AwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethoxyphenyl)acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethoxyphenyl)acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethoxyphenyl)acetonitrile

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)acetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenyl)ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethoxyphenyl)acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ASLSUMISAQDOOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
177.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
177.20

> <PUBCHEM_SMILES>
COC1=C(C=C(C=C1)CC#N)OC

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=C(C=C(C=C1)CC#N)OC

> <PUBCHEM_CACTVS_TPSA>
42.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.078978594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  8  8
5  6  8
5  7  8
7  9  8
8  9  8

$$$$
