5308351
  -OEChem-04262406312D

 30 32  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
    5.2619   -0.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.6353    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
    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
    6.7619   -1.0968    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
    8.2619   -0.2307    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
    9.2619   -0.2307    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
    1.4631    0.5793    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
    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
    9.2619   -0.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819   -0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  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 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5308351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBwAAAHgAACAAADADhmgY/sJMIEgCoAjN3dACCgCk1AiAJ2CE4bNiINvLAnZGEcQhsxwPI2ae+yKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2-(5-methyl-2-pyridyl)isoindolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-(5-methyl-2-pyridinyl)-3H-isoindol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-2-(5-methylpyridin-2-yl)-3<I>H</I>-isoindol-1-one

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-2-(5-methylpyridin-2-yl)-3H-isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-methylpyridin-2-yl)-3-oxidanyl-3H-isoindol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-2-(5-methyl-2-pyridyl)isoindolin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O2/c1-9-6-7-12(15-8-9)16-13(17)10-4-2-3-5-11(10)14(16)18/h2-8,13,17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IOFPIPAAYHPSKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
240.089877630

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
240.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C=C1)N2C(C3=CC=CC=C3C2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C=C1)N2C(C3=CC=CC=C3C2=O)O

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.089877630

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  12  8
11  13  8
12  13  8
14  15  8
15  16  8
16  17  8
4  17  8
4  9  8
6  10  8
6  7  8
7  11  8
9  14  8

$$$$