49792242
  -OEChem-05122407132D

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    6.9942   -0.3419    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6488    0.0000 C   0  0  3  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   -1.8512    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
    6.1808    1.4852    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
    7.1753    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.3512    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
    7.5820    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    0.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    1.1716    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
    5.1350   -0.5412    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
    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
    5.9329    2.9176    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
    2.8660    1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109    2.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8287   -0.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220    2.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809    1.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 35  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
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  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
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 17 32  1  0  0  0  0
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 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 20 22  1  0  0  0  0
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 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIQCAAADB7hnyY/kJbJkgCgAzZnZASCgC2xF6AJ2SA4fpiKfqLBmxGUcAhs0APY2CeQwOAOgAACAAARAAAAAAQAACIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethylphenyl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethylphenyl)methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(2-chlorophenyl)-1<I>H</I>-imidazol-2-yl]-(2,3-dimethylphenyl)methanol

> <PUBCHEM_IUPAC_NAME>
[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethylphenyl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethylphenyl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(2,3-dimethylphenyl)methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN2O/c1-11-6-5-8-13(12(11)2)17(22)18-20-10-16(21-18)14-7-3-4-9-15(14)19/h3-10,17,22H,1-2H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
PXQQARHTWKEICB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
312.1029409

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
312.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C(C2=NC=C(N2)C3=CC=CC=C3Cl)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C(C2=NC=C(N2)C3=CC=CC=C3Cl)O)C

> <PUBCHEM_CACTVS_TPSA>
48.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.1029409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  14  8
11  16  8
13  14  8
15  18  8
15  19  8
18  20  8
19  21  8
5  2  3
20  22  8
21  22  8
3  11  8
3  8  8
4  16  8
4  8  8
6  10  8
6  7  8
7  9  8
9  13  8

$$$$