49795847
  -OEChem-05102403362D

 36 38  0     1  0  0  0  0  0999 V2000
    3.7320   -2.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    1.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    3.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109    3.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8287    0.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220    3.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0940    0.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7754    1.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236    2.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3 32  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IQAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwIQCAAADB7hny4/kJbJkgCgAzZnZASCgC2xF6AJ2SA4fpiKfqLBmxGUcAhs0APY2CeQwOAORAAAAAAAAACIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-chloro-3-fluoro-phenyl)-[5-(p-tolyl)-1H-imidazol-2-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
(4-chloro-3-fluorophenyl)-[5-(4-methylphenyl)-1H-imidazol-2-yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-chloro-3-fluorophenyl)-[5-(4-methylphenyl)-1<I>H</I>-imidazol-2-yl]methanol

> <PUBCHEM_IUPAC_NAME>
(4-chloro-3-fluorophenyl)-[5-(4-methylphenyl)-1H-imidazol-2-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-chloranyl-3-fluoranyl-phenyl)-[5-(4-methylphenyl)-1H-imidazol-2-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chloro-3-fluoro-phenyl)-[5-(p-tolyl)-1H-imidazol-2-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14ClFN2O/c1-10-2-4-11(5-3-10)15-9-20-17(21-15)16(22)12-6-7-13(18)14(19)8-12/h2-9,16,22H,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WFAOGVHTOVYSOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
316.0778689

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14ClFN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
316.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CN=C(N2)C(C3=CC(=C(C=C3)Cl)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CN=C(N2)C(C3=CC(=C(C=C3)Cl)F)O

> <PUBCHEM_CACTVS_TPSA>
48.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.0778689

> <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
10  15  8
12  19  8
13  20  8
14  17  8
15  18  8
16  17  8
16  18  8
19  21  8
20  21  8
6  3  3
4  7  8
4  8  8
5  11  8
5  7  8
8  11  8
9  12  8
9  13  8

$$$$