41736
  -OEChem-05112420442D

 58 63  0     1  0  0  0  0  0999 V2000
    7.2641    5.5600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480   -4.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0401   -3.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1461   -5.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482   -4.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076   -4.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5734   -3.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -5.6293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -4.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -5.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 51  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 15 22  1  0  0  0  0
 15 44  1  0  0  0  0
 16 23  2  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
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 23 24  1  0  0  0  0
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 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
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 27 32  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGgBACAABrQSAmAAwDoAABgCIAqBSAAACCAAkIAQIiAEGCOgcJjaENRqAMWAk4BEMq5eIyPCOwgAAAAAYAACEAAQAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-2-hydroxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-2-hydroxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2

> <PUBCHEM_IUPAC_INCHIKEY>
LNDUTAIPEYOCDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.8

> <PUBCHEM_EXACT_MASS>
522.08306

> <PUBCHEM_MOLECULAR_FORMULA>
C31H23BrO3

> <PUBCHEM_MOLECULAR_WEIGHT>
523.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CC2=CC=CC=C2C1C3=C(OC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CC2=CC=CC=C2C1C3=C(OC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
522.08306

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  14  8
11  15  8
11  16  8
12  17  8
12  18  8
13  19  8
14  20  8
15  22  8
16  23  8
17  21  8
19  20  8
2  18  8
2  25  8
21  25  8
21  26  8
22  24  8
23  24  8
25  28  8
26  29  8
27  31  8
27  32  8
28  30  8
29  30  8
31  33  8
32  34  8
33  35  8
34  35  8
5  11  3
6  12  3
9  10  8
9  13  8

$$$$