44144043
  -OEChem-04252402312D

 44 48  0     1  0  0  0  0  0999 V2000
    6.2011    4.2874    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -4.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -1.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.2126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3351   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -3.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -2.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -4.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8672    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026   -2.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996   -2.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041    0.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -0.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2001   -1.4026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    0.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    3.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -4.4792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -4.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    3.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4029    1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4029    3.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  6  0  0  0
  5 28  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 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  2  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  2  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44144043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAEjBVAAAGgBAAAABrQSAmAMwDsAABACIAqBSAAACCAAgIAQIiAEGiOgdJjKEMRqgMCIkwBEOqxeIyPCOogADEAAQwABEAAYgACGAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-5-(1,3-benzodioxol-5-yl)-3-(4-bromo-1-naphthyl)cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-5-(1,3-benzodioxol-5-yl)-3-(4-bromo-1-naphthalenyl)-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-5-(1,3-benzodioxol-5-yl)-3-(4-bromonaphthalen-1-yl)cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(5R)-5-(1,3-benzodioxol-5-yl)-3-(4-bromonaphthalen-1-yl)cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-5-(1,3-benzodioxol-5-yl)-3-(4-bromanylnaphthalen-1-yl)cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-5-(1,3-benzodioxol-5-yl)-3-(4-bromo-1-naphthyl)cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17BrO3/c24-21-7-6-18(19-3-1-2-4-20(19)21)16-9-15(10-17(25)11-16)14-5-8-22-23(12-14)27-13-26-22/h1-8,11-12,15H,9-10,13H2/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZUZQHHZDESIJMJ-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
420.03611

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
421.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CC(=O)C=C1C2=CC=C(C3=CC=CC=C32)Br)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](CC(=O)C=C1C2=CC=C(C3=CC=CC=C32)Br)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.03611

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  15  8
12  17  8
13  16  8
14  19  8
15  20  8
15  21  8
16  18  8
17  22  8
18  19  8
20  23  8
20  25  8
21  26  8
22  23  8
25  27  8
26  27  8
5  9  6
9  13  8
9  14  8

$$$$