4197103
  -OEChem-05221305092D

 43 46  0     1  0  0  0  0  0999 V2000
    7.9184    2.8742    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    1.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5286    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.1421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084    2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -1.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -1.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -2.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -3.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -3.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -2.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -1.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    1.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    2.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771    1.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    3.3128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 37  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4197103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAFgBQAAAHgIECAAADA6xmCMwCIIQBgCIAiFSEACCAAAkBQAoiAEADsgYJjKBlxGGcQhkxAGMmYe+6OCOhAAAAAAQAAAIAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chlorophenyl)-3-hydroxy-2-tetrahydropyran-2-yloxy-isoindolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chlorophenyl)-3-hydroxy-2-(2-oxanyloxy)-1-isoindolone

> <PUBCHEM_IUPAC_NAME>
3-(4-chlorophenyl)-3-hydroxy-2-(oxan-2-yloxy)isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-chlorophenyl)-2-(oxan-2-yloxy)-3-oxidanyl-isoindol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorophenyl)-3-hydroxy-2-tetrahydropyran-2-yloxy-isoindolin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18ClNO4/c20-14-10-8-13(9-11-14)19(23)16-6-2-1-5-15(16)18(22)21(19)25-17-7-3-4-12-24-17/h1-2,5-6,8-11,17,23H,3-4,7,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
AOWUPCOYABZRQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
359.092436

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
359.80352

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCOC(C1)ON2C(=O)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCOC(C1)ON2C(=O)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.092436

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  18  8
14  19  8
14  20  8
17  21  8
18  22  8
19  23  8
9  2  3
20  24  8
21  22  8
23  25  8
24  25  8
7  4  3
8  12  8
8  17  8

$$$$