49795607
  -OEChem-04232423222D

 39 41  0     1  0  0  0  0  0999 V2000
    7.3407    1.9400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735    1.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825    0.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0285    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    1.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -4.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -3.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    3.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -5.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    3.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    4.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    5.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIQCAAADB7hnyY/kJbJkgCgAzZnZASCgC2xF6AJ2SA4fpiKfqLBmxGUcAhs0APY2CeQwPAOQAAAAAABAACAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(4-ethylphenyl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(4-ethylphenyl)methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(2-chlorophenyl)-1<I>H</I>-imidazol-2-yl]-(4-ethylphenyl)methanol

> <PUBCHEM_IUPAC_NAME>
[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(4-ethylphenyl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(4-ethylphenyl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(2-chlorophenyl)-1H-imidazol-2-yl]-(4-ethylphenyl)methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17ClN2O/c1-2-12-7-9-13(10-8-12)17(22)18-20-11-16(21-18)14-5-3-4-6-15(14)19/h3-11,17,22H,2H2,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
LLZVSUPJQFJXFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
312.1029409

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
312.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C(C2=NC=C(N2)C3=CC=CC=C3Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)C(C2=NC=C(N2)C3=CC=CC=C3Cl)O

> <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  12  8
11  13  8
15  17  8
15  18  8
17  20  8
18  21  8
5  2  3
20  22  8
21  22  8
3  7  8
3  8  8
4  16  8
4  7  8
6  10  8
6  11  8
8  16  8
9  12  8
9  13  8

$$$$