1949
  -OEChem-04242409012D

 55 56  0     1  0  0  0  0  0999 V2000
    9.7942    6.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 21  2  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  2  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 28  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwBAAAABrAThmA4yBoMABACIAqBSAACCCAAkIAQIiAEOCOgMJjKEtRqGOSCkwBGIq5eYzODOIgAAAAAAAABEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[6-[allyl(methyl)amino]hexoxy]-2-fluoro-phenyl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-bromophenyl)-[2-fluoranyl-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[6-[allyl(methyl)amino]hexoxy]-2-fluoro-phenyl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CMYCCJYVZIMDFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
447.12092

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27BrFNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.12092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$
