69943671
  -OEChem-05112416052D

 81 81  0     1  0  0  0  0  0999 V2000
    5.3001    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   11.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6661    7.0388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   11.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   10.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   10.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   11.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   10.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   11.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   10.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690   11.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982    5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613   11.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    6.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    6.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661    7.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9326   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7297   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3346   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4617   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3967   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1938   10.0655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   11.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0742    4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3011    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542    5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    3.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    3.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351    3.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9351    5.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8612    5.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9713   10.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1982   11.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3513   11.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    5.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    5.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    7.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 21  1  0  0  0  0
  2 30  1  0  0  0  0
  3 20  2  0  0  0  0
  4 27  1  0  0  0  0
  4 79  1  0  0  0  0
  5 27  2  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 29  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 18  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 19  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 26  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 21 59  1  0  0  0  0
 22 27  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 28 31  2  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 76  1  0  0  0  0
 32 34  1  0  0  0  0
 32 77  1  0  0  0  0
 33 35  2  0  0  0  0
 33 78  1  0  0  0  0
 34 36  2  0  0  0  0
 34 80  1  0  0  0  0
 35 36  1  0  0  0  0
 35 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69943671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIACAAADgbhkiY/npcMFgCoALD3bAICiC0xN6AJyAHeOoiMbjKFuz6eeCCswBOIqCeIyKCJACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17ClN2O2.C14H28O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h4-10,14H,1-3H3;2-13H2,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ZSRKBLFRDWMCSV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
520.3067856

> <PUBCHEM_MOLECULAR_FORMULA>
C29H45ClN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
521.1

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

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

> <PUBCHEM_CACTVS_TPSA>
81.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.3067856

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  20  3
28  31  8
30  32  8
30  33  8
32  34  8
33  35  8
34  36  8
35  36  8
6  28  8
6  29  8
7  29  8
7  31  8

$$$$