45479905
  -OEChem-05062408532D

 27 27  0     0  0  0  0  0  0999 V2000
    2.1340    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45479905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAADgjBngY+iJIIFAC4BzT3TACigCAxAiAI2CE4ZJgIoPLAlZGEIAhkwAHIyA+8SAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(2-cyano-3-pyridyl)-2-methyl-propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-cyano-3-pyridinyl)-2-methylpropanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(2-cyanopyridin-3-yl)-2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(2-cyanopyridin-3-yl)-2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(2-cyanopyridin-3-yl)-2-methyl-propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-cyano-3-pyridyl)-2-methyl-propionic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12N2O2/c1-11(2,10(14)15-3)8-5-4-6-13-9(8)7-12/h4-6H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VJTOAUNPHPPTJZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
204.089877630

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
204.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=C(N=CC=C1)C#N)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=C(N=CC=C1)C#N)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.089877630

> <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>
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>
10  12  8
12  13  8
3  11  8
3  13  8
6  10  8
6  11  8

$$$$