46947916
  -OEChem-04262420082D

 33 35  0     1  0  0  0  0  0999 V2000
    2.3269    5.0010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0010    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.3468    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3660    0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    2.3649    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
    3.7320   -2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    3.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5010    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
    4.2060    0.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    3.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.8633    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
    4.2690   -2.1910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    1.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    4.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    3.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  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  8  1  0  0  0  0
  6 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46947916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIQCAAADB7hnyY9kJbJkgCgAzZnZASCgC2xF6AJ2SA4fpiKfqLBmxGUcAhs0APY2CeQwKAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12Cl2N2O/c17-12-5-1-10(2-6-12)14-9-19-16(20-14)15(21)11-3-7-13(18)8-4-11/h1-9,15,21H,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
RLYVHEWECYURDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
318.0326684

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12Cl2N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
319.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=CN=C(N2)C(C3=CC=C(C=C3)Cl)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=CN=C(N2)C(C3=CC=C(C=C3)Cl)O)Cl

> <PUBCHEM_CACTVS_TPSA>
48.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.0326684

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

$$$$