69732617
  -OEChem-05052416342D

 33 34  0     0  0  0  0  0  0999 V2000
    3.4030   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69732617

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIwDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNjKENRqCOyCkwBELqYfKyDCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenyl 3-(2-hydroxyethoxy)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-hydroxyethoxy)benzoic acid phenyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
phenyl 3-(2-hydroxyethoxy)benzoate

> <PUBCHEM_IUPAC_NAME>
phenyl 3-(2-hydroxyethoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenyl 3-(2-hydroxyethyloxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-hydroxyethoxy)benzoic acid phenyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14O4/c16-9-10-18-14-8-4-5-12(11-14)15(17)19-13-6-2-1-3-7-13/h1-8,11,16H,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
BUZYWLORPKMHJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
258.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
258.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OC(=O)C2=CC(=CC=C2)OCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OC(=O)C2=CC(=CC=C2)OCCO

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  7  8
5  8  8
6  7  8
6  9  8
8  11  8
9  11  8

$$$$