49795540
  -OEChem-05082406372D

 36 38  0     1  0  0  0  0  0999 V2000
    3.7320   -4.6783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    4.6783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    3.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    1.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    4.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795540

> <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/kJbJkgCgAzZnZASCgC2xF6AJ2SA4fpiKfqLBmxGUcAhs0APY2CeQwKAOhAAAIAAQAAAIAABAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-chloro-2-methyl-phenyl)-[5-(4-fluorophenyl)-1H-imidazol-2-yl]methanol

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-chloranyl-2-methyl-phenyl)-[5-(4-fluorophenyl)-1H-imidazol-2-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chloro-2-methyl-phenyl)-[5-(4-fluorophenyl)-1H-imidazol-2-yl]methanol

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

> <PUBCHEM_IUPAC_INCHIKEY>
PXLLVRZFVYWZTK-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=C(C=CC(=C1)Cl)C(C2=NC=C(N2)C3=CC=C(C=C3)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)Cl)C(C2=NC=C(N2)C3=CC=C(C=C3)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  13  8
11  16  8
12  18  8
12  19  8
14  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
6  3  3
4  10  8
4  8  8
5  13  8
5  8  8
7  11  8
7  9  8
9  14  8

$$$$