54676884
 OpenBabel05082101102D

 58 63  0  0  1  0  0  0  0  0999 V2000
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    8.1301    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 38  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
54676884

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
757

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGgAACAAADQSAmAAwDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJzKEMRqCeiClwBEIuQeIyPCOwAAAAAAYAACAAAQAADAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one

>  <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-[3-(4-phenylphenyl)tetralin-1-yl]coumarin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2

>  <PUBCHEM_IUPAC_INCHIKEY>
FVQITOLOYMWVFU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.9

>  <PUBCHEM_EXACT_MASS>
444.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C31H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
444.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <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>
1  17  8
1  24  8
10  15  8
10  16  8
11  14  8
11  17  8
12  18  8
13  19  8
14  20  8
15  21  8
16  22  8
18  19  8
20  24  8
20  25  8
21  23  8
22  23  8
24  27  8
25  28  8
26  30  8
26  31  8
27  29  8
28  29  8
30  32  8
31  33  8
32  34  8
33  34  8
4  10  3
5  11  3
8  12  8
8  9  8
9  13  8

$$$$
