6584
  DSViewer          3D                             0

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.8875    0.8446    0.0003 O   0  0  0  0  0  0  0  0  0  1
    2.7866   -1.1533   -0.0005 O   0  0  0  0  0  0  0  0  0  2
    1.3824    0.7605   -0.0005 C   0  0  0  0  0  0  0  0  0  3
    2.7212    0.0815   -0.0002 C   0  0  0  0  0  0  0  0  0  4
    5.0299   -0.0167    0.0005 C   0  0  0  0  0  0  0  0  0  5
    0.5932    0.0087   -0.0010 H   0  0  0  0  0  0  0  0  0  6
    1.2905    1.3834   -0.8903 H   0  0  0  0  0  0  0  0  0  7
    1.2899    1.3830    0.8894 H   0  0  0  0  0  0  0  0  0  8
    5.9390    0.5847    0.0010 H   0  0  0  0  0  0  0  0  0  9
    5.0115   -0.6457   -0.8895 H   0  0  0  0  0  0  0  0  0 10
    5.0109   -0.6461    0.8902 H   0  0  0  0  0  0  0  0  0 11
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  4  2  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6584

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
40.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACAgAICCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KXKVLQRXCPHEJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
74.0368

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
74.0785

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.0368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$
