346281
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   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
    3.7320    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
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
346281

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
119

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAACASgkAMwDoAABACIACBCiAACCAAgIAAIiAAGCIgNJiKEMRqCOCCkwBEKqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenoxyethyl formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid 2-phenoxyethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenoxyethyl formate

>  <PUBCHEM_IUPAC_NAME>
2-phenoxyethyl formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenoxyethyl methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid 2-phenoxyethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O3/c10-8-11-6-7-12-9-4-2-1-3-5-9/h1-5,8H,6-7H2

>  <PUBCHEM_IUPAC_INCHIKEY>
BRKHBMRNJGJJDV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.7

>  <PUBCHEM_EXACT_MASS>
166.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.17

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

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

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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  11  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
