66558287
  -OEChem-06282408382D

 43 46  0     1  0  0  0  0  0999 V2000
    7.0164   -0.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -1.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -2.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097    0.3282    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1920    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7907    2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.3763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7798    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -1.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370   -2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808    1.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452   -0.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211    0.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492    0.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    2.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2767    1.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    1.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    0.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -0.4733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104    1.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    2.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5494    3.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212    3.1316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3298    3.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330   -0.6502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291   -1.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    0.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734   -3.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182   -2.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 37  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66558287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAFgBwAAAHgAACAAADTzhngY9kJcMEgCgAzRnZACCgC0xEqAJ2CA4dJiIeKLAmRGUYAhugALIyCeQwPAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-cyclohexyl-2-(5<I>H</I>-imidazo[5,1-a]isoindol-5-yl)ethanol

> <PUBCHEM_IUPAC_NAME>
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclohexyl-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cyclohexyl-2-(5H-imidaz[5,1-a]isoindol-5-yl)ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2

> <PUBCHEM_IUPAC_INCHIKEY>
YTRRAUACYORZLX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
282.173213330

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
282.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C(CC2C3=CC=CC=C3C4=CN=CN24)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(CC2C3=CC=CC=C3C4=CN=CN24)O

> <PUBCHEM_CACTVS_TPSA>
38

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.173213330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5  1  3
13  15  8
13  17  8
14  18  8
15  19  8
17  20  8
19  21  8
2  14  8
2  16  8
20  21  8
3  16  8
3  18  8
9  8  3

$$$$
