49795338
  -OEChem-05102420482D

 36 38  0     1  0  0  0  0  0999 V2000
    3.1929    4.5010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    0.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    0.8468    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2320    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    2.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    1.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -1.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    2.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    1.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    3.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    2.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 34  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
333

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIQCAAADB7hnyY/kJbJkgCgAzZnZASCgC2xF6AJ2SA4fpiKfqLBmxGUcAhs0APY2CeQwKAOhAAAAAAQAAAIAAAAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15ClN2O/c1-11-4-2-3-5-14(11)15-10-19-17(20-15)16(21)12-6-8-13(18)9-7-12/h2-10,16,21H,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
RERSXDFNKOXDRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
298.0872908

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
298.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C2=CN=C(N2)C(C3=CC=C(C=C3)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C2=CN=C(N2)C(C3=CC=C(C=C3)Cl)O

> <PUBCHEM_CACTVS_TPSA>
48.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.0872908

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
12  17  8
13  19  8
14  20  8
15  18  8
17  18  8
19  21  8
5  2  3
20  21  8
3  6  8
3  7  8
4  11  8
4  6  8
7  11  8
8  10  8
8  12  8
9  13  8
9  14  8

$$$$