24747642
  -OEChem-04192417252D

 45 46  0     1  0  0  0  0  0999 V2000
    4.4030    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    4.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0010    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7365    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    6.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 45  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEEAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgBAAAABrQThmAYwAIMABACIAqBSAAACAAAkAAQIiAEIAOgKIDqAlRGHIQAggACYi5cYiMCOggAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-bromophenyl)-3-morpholino-2-phenyl-propan-1-one;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-bromophenyl)-3-(4-morpholinyl)-2-phenyl-1-propanone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-bromophenyl)-3-morpholin-4-yl-2-phenylpropan-1-one;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(4-bromophenyl)-3-morpholin-4-yl-2-phenylpropan-1-one;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-bromophenyl)-3-morpholin-4-yl-2-phenyl-propan-1-one;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-bromophenyl)-3-morpholino-2-phenyl-propan-1-one;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20BrNO2.ClH/c20-17-8-6-16(7-9-17)19(22)18(15-4-2-1-3-5-15)14-21-10-12-23-13-11-21;/h1-9,18H,10-14H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
RKTJHWJHBYOHTQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
409.04442

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21BrClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Br.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CC(C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Br.Cl

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.04442

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  15  8
12  16  8
14  19  8
14  20  8
15  17  8
16  18  8
17  21  8
18  21  8
19  22  8
20  23  8
22  24  8
23  24  8
7  6  3

$$$$