5311068
  -OEChem-09272320512D

 31 32  0     1  0  0  0  0  0999 V2000
    5.5116    0.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    0.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    2.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5311068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAAQAAAADQjBHgQ/kJbJkACgAzRnZAACgC2xEqAJ2YA4cIiIaCLAmRGUIAAokAJIyCcQgMAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(1<I>S</I>)-1-(2,3-dimethylphenyl)ethyl]-1<I>H</I>-imidazole

> <PUBCHEM_IUPAC_NAME>
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CUHVIMMYOGQXCV-NSHDSACASA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
200.131348519

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C

> <PUBCHEM_CACTVS_TPSA>
28.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.131348519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  6  8
11  12  8
2  13  8
2  15  8
3  7  6
4  5  8
4  9  8
5  8  8
6  13  8
8  11  8
9  12  8

$$$$