5309890
  -OEChem-04252410342D

 35 37  0     1  0  0  0  0  0999 V2000
    4.9889    1.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5740    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    1.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -1.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -1.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5309890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgAACAAADAzhmAYyxoMABgCIAiVSUACCCAAlIgAIiAEObMgMNjLEtZuGeSjkxhHI+Ye+yKCOgEAAAAAQAAAAgAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethoxyphenyl)-3-hydroxy-isoindolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethoxyphenyl)-3-hydroxy-3<I>H</I>-isoindol-1-one

> <PUBCHEM_IUPAC_NAME>
2-(4-ethoxyphenyl)-3-hydroxy-3H-isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethoxyphenyl)-3-oxidanyl-3H-isoindol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-p-phenetyl-isoindolin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15NO3/c1-2-20-12-9-7-11(8-10-12)17-15(18)13-5-3-4-6-14(13)16(17)19/h3-10,15,18H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HWRWSDYSDPKSHK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
269.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
269.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)N2C(C3=CC=CC=C3C2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)N2C(C3=CC=CC=C3C2=O)O

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5  1  3
10  14  8
11  15  8
12  16  8
13  17  8
14  15  8
16  18  8
17  18  8
6  10  8
6  7  8
7  11  8
9  12  8
9  13  8

$$$$