37907
  -OEChem-04282423352D

 37 38  0     1  0  0  0  0  0999 V2000
    2.8660   -3.5194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -0.1954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741   -0.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    2.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541    2.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIAAAAADgbhkiY/lpcMFACoALB3ZAICiC0xN6AJyAHeOoiMbiKFuz6eOCCswBOIqCeAQAAJACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenoxy)-1-(1-imidazolyl)-3,3-dimethyl-2-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OWEGWHBOCFMBLP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
292.0978555

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
44.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.0978555

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12  15  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
4  12  8
4  13  8
5  13  8
5  15  8
8  7  3

$$$$
